thermo Documentation

Release 0.2.24

Caleb Bell

Apr 23, 2023

 CONTENTS

1 Introduction to Cubic Equations of State 3

1.1 Working With Pure Components . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
1.2 Pure Component Equilibrium . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
1.3 Working With Mixtures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.4 Other features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.4.1 Hashing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
1.4.2 Serialization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
1.5 Mixture Equilibrium . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.6 Using Units with Cubic Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9

2 Introduction to Activity Coefficient Models 11

2.1 Object Structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.2 UNIFAC Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.3 Notes on Performance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2.4 Other features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
2.5 Activity Coefficient Identities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.6 References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16

3 Introduction to Property Objects 17

3.1 Temperature Dependent Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.1.1 Creating Objects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.1.2 Temperature-dependent Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.1.3 Calculating Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.1.4 Limits and Extrapolation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
3.1.5 Plotting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.1.6 Calculating Temperature From Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
3.1.7 Property Derivatives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1.8 Property Integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1.9 Using Tabular Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.1.10 Adding New Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.1.11 Adding New Correlation Coefficient Methods . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.1.12 Fitting Correlation Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.1.13 Adding New Correlation Coefficient Methods From Data . . . . . . . . . . . . . . . . . . . 31
3.2 Temperature and Pressure Dependent Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.2.1 Creating Objects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.2.2 Pressure-dependent Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.2.3 Calculating Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.2.4 Limits and Extrapolation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.2.5 Plotting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
3.2.6 Calculating Conditions From Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36

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 3.2.7 Property Derivatives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
3.2.8 Property Integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
3.2.9 Using Tabular Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
3.3 Mixture Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
3.4 Notes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38

4 Introduction to ChemicalConstantsPackage and PropertyCorrelationsPackage 39

4.1 ChemicalConstantsPackage Object . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.1.1 Creating ChemicalConstantsPackage Objects . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.1.2 Using ChemicalConstantsPackage Objects . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.1.3 Creating Smaller ChemicalConstantsPackage Objects . . . . . . . . . . . . . . . . . . . . . 40
4.1.4 Adding or Replacing Constants . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
4.1.5 Creating ChemicalConstantsPackage Objects from chemicals . . . . . . . . . . . . . . . . . 41
4.1.6 Storing and Loading ChemicalConstantsPackage Objects . . . . . . . . . . . . . . . . . . . 42
4.2 PropertyCorrelationsPackage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42

5 Introduction to Phase and Flash Calculations 43

5.1 Phase Objects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
5.1.1 Available Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.1.2 Serialization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.1.3 Hashing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.2 Flashes with Pure Compounds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
5.2.1 Vapor-Liquid Cubic Equation Of State Example . . . . . . . . . . . . . . . . . . . . . . . . 45
5.2.2 Vapor-Liquid Steam Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46

6 Details of GibbsExcessLiquid Phase Model 49

7 API Reference 51
7.1 Activity Coefficients (thermo.activity) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
7.1.1 Base Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
7.1.2 Ideal Liquid Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
7.1.3 Notes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
7.2 Bulk Phases (thermo.bulk) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
7.2.1 Bulk Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
7.2.2 Bulk Settings Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
7.3 Legacy Chemicals (thermo.chemical) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
7.4 Chemical Constants and Correlations (thermo.chemical_package) . . . . . . . . . . . . . . . . . . . 115
7.4.1 Chemical Constants Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
7.4.2 Chemical Correlations Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
7.4.3 Sample Constants and Correlations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129
7.5 Creating Property Datasheets (thermo.datasheet) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129
7.6 Electrochemistry (thermo.electrochem) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
7.6.1 Aqueous Electrolyte Density . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130
7.6.2 Aqueous Electrolyte Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
7.6.3 Aqueous Electrolyte Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
7.6.4 Aqueous Electrolyte Thermal Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . 138
7.6.5 Aqueous Electrolyte Electrical Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . 140
7.6.6 Pure Liquid Electrical Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
7.6.7 Water Dissociation Equilibrium . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
7.6.8 Balancing Ions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
7.6.9 Fit Coefficients and Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148
7.7 Cubic Equations of State (thermo.eos) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
7.7.1 Base Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152
7.7.2 Standard Peng-Robinson Family EOSs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 206
7.7.3 Volume Translated Peng-Robinson Family EOSs . . . . . . . . . . . . . . . . . . . . . . . 223

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 7.7.4 Soave-Redlich-Kwong Family EOSs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 228
7.7.5 Van der Waals Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 241
7.7.6 Redlich-Kwong Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
7.7.7 Ideal Gas Equation of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
7.7.8 Lists of Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251
7.7.9 Demonstrations of Concepts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251
7.8 Cubic Equations of State for Mixtures (thermo.eos_mix) . . . . . . . . . . . . . . . . . . . . . . . . 256
7.8.1 Base Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 259
7.8.2 Peng-Robinson Family EOSs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 300
7.8.3 SRK Family EOSs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 326
7.8.4 Cubic Equation of State with Activity Coefficients . . . . . . . . . . . . . . . . . . . . . . . 342
7.8.5 Van der Waals Equation of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 344
7.8.6 Redlich-Kwong Equation of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 349
7.8.7 Ideal Gas Equation of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 353
7.8.8 Different Mixing Rules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355
7.8.9 Lists of Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 357
7.9 Cubic Equations of State Utilities (thermo.eos_mix_methods) . . . . . . . . . . . . . . . . . . . . . 357
7.9.1 Alpha Function Mixing Rules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 357
7.10 Cubic Equations of State Volume Solvers (thermo.eos_volume) . . . . . . . . . . . . . . . . . . . . 362
7.10.1 Analytical Solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 363
7.10.2 Numerical Solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 369
7.10.3 Higher-Precision Solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 372
7.11 Cubic Equation of State Alpha Functions (thermo.eos_alpha_functions) . . . . . . . . . . . . . . . . 375
7.11.1 Vectorized Alpha Functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 375
7.11.2 Vectorized Alpha Functions With Derivatives . . . . . . . . . . . . . . . . . . . . . . . . . 378
7.11.3 Class With Alpha Functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 384
7.11.4 Pure Alpha Functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401
7.12 Equilibrium State (thermo.equilibrium) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 402
7.12.1 EquilibriumState . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 402
7.13 Flash Calculations (thermo.flash) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559
7.13.1 Main Interfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559
7.13.2 Specific Flash Algorithms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 572
7.14 Functional Group Identification (thermo.functional_groups) . . . . . . . . . . . . . . . . . . . . . . 572
7.14.1 Specific molecule matching functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 573
7.14.2 Hydrocarbon Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 574
7.14.3 Oxygen Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 576
7.14.4 Nitrogen Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 582
7.14.5 Sulfur Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 591
7.14.6 Silicon Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 597
7.14.7 Boron Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 597
7.14.8 Phosphorus Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 599
7.14.9 Halogen Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 600
7.14.10 Organometalic Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 602
7.14.11 Other Groups . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
7.14.12 Utility functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 603
7.14.13 Functions using group identification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 604
7.15 Heat Capacity (thermo.heat_capacity) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 605
7.15.1 Pure Liquid Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 606
7.15.2 Pure Gas Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 609
7.15.3 Pure Solid Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 611
7.15.4 Mixture Liquid Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 613
7.15.5 Mixture Gas Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 615
7.15.6 Mixture Solid Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 616
7.16 Interfacial/Surface Tension (thermo.interface) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 618

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 7.16.1 Pure Liquid Surface Tension . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 618
7.16.2 Mixture Liquid Heat Capacity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 621
7.17 Interaction Parameters (thermo.interaction_parameters) . . . . . . . . . . . . . . . . . . . . . . . . 623
7.18 Legal and Economic Chemical Data (thermo.law) . . . . . . . . . . . . . . . . . . . . . . . . . . . 627
7.19 NRTL Gibbs Excess Model (thermo.nrtl) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 629
7.19.1 NRTL Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 630
7.19.2 NRTL Functional Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 636
7.19.3 NRTL Regression Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 637
7.20 Legacy Mixtures (thermo.mixture) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 638
7.21 Permittivity/Dielectric Constant (thermo.permittivity) . . . . . . . . . . . . . . . . . . . . . . . . . 680
7.21.1 Pure Liquid Permittivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 681
7.22 Phase Models (thermo.phases) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 682
7.22.1 Base Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 683
7.22.2 Ideal Gas Equation of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 855
7.22.3 Cubic Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 862
7.22.4 Virial Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 867
7.22.5 Activity Based Liquids . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 879
7.22.6 Fundamental Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 885
7.22.7 CoolProp Wrapper . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 889
7.23 Phase Change Properties (thermo.phase_change) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 890
7.23.1 Enthalpy of Vaporization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 890
7.23.2 Enthalpy of Sublimation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 893
7.24 Legacy Property Packages (thermo.property_package) . . . . . . . . . . . . . . . . . . . . . . . . . 895
7.25 Phase Identification (thermo.phase_identification) . . . . . . . . . . . . . . . . . . . . . . . . . . . 895
7.25.1 Phase Identification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 896
7.25.2 Sorting Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 906
7.26 Regular Solution Gibbs Excess Model (thermo.regular_solution) . . . . . . . . . . . . . . . . . . . . 907
7.26.1 Regular Solution Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 907
7.26.2 Regular Solution Regression Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . 911
7.27 Streams (thermo.stream) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 912
7.28 Thermal Conductivity (thermo.thermal_conductivity) . . . . . . . . . . . . . . . . . . . . . . . . . 981
7.28.1 Pure Liquid Thermal Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 981
7.28.2 Pure Gas Thermal Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 986
7.28.3 Mixture Liquid Thermal Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 990
7.28.4 Mixture Gas Thermal Conductivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 992
7.29 UNIFAC Gibbs Excess Model (thermo.unifac) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
7.29.1 Main Model (Object-Oriented) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 994
7.29.2 Main Model (Functional) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018
7.29.3 Misc Functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1021
7.29.4 Data for Original UNIFAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1024
7.29.5 Data for Dortmund UNIFAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1025
7.29.6 Data for NIST UNIFAC (2015) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1026
7.29.7 Data for NIST KT UNIFAC (2011) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1028
7.29.8 Data for UNIFAC LLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1029
7.29.9 Data for Lyngby UNIFAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1029
7.29.10 Data for PSRK UNIFAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1030
7.29.11 Data for VTPR UNIFAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1031
7.30 Support for pint Quantities (thermo.units) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1031
7.31 Utilities and Base Classes (thermo.utils) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1032
7.31.1 Temperature Dependent . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1032
7.31.2 Temperature and Pressure Dependent . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1046
7.31.3 Temperature, Pressure, and Composition Dependent . . . . . . . . . . . . . . . . . . . . . . 1055
7.32 Vapor Pressure and Sublimation Pressure (thermo.vapor_pressure) . . . . . . . . . . . . . . . . . . . 1062
7.32.1 Vapor Pressure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1062

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 7.32.2 Sublimation Pressure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065
7.33 Viscosity (thermo.viscosity) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
7.33.1 Pure Liquid Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1067
7.33.2 Pure Gas Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1071
7.33.3 Mixture Liquid Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1075
7.33.4 Mixture Gas Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1077
7.34 Density/Volume (thermo.volume) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1079
7.34.1 Pure Liquid Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1079
7.34.2 Pure Gas Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1083
7.34.3 Pure Solid Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1087
7.34.4 Mixture Liquid Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1088
7.34.5 Mixture Gas Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1090
7.34.6 Mixture Solid Volume . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1092
7.35 Wilson Gibbs Excess Model (thermo.wilson) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
7.35.1 Wilson Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1094
7.35.2 Wilson Functional Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1103
7.35.3 Wilson Regression Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1104
7.36 UNIQUAC Gibbs Excess Model (thermo.uniquac) . . . . . . . . . . . . . . . . . . . . . . . . . . . 1105
7.36.1 UNIQUAC Class . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1105
7.36.2 UNIQUAC Functional Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1114
7.37 Joback Group Contribution Method (thermo.group_contribution.joback) . . . . . . . . . . . . . . . 1115
7.38 Fedors Group Contribution Method (thermo.group_contribution.fedors) . . . . . . . . . . . . . . . . 1126
7.39 Wilson-Jasperson Group Contribution Method (thermo.group_contribution.wilson_jasperson) . . . . 1127

8 Example uses of Thermo 1129

8.1 Working with Heat Transfer Fluids - Therminol LT . . . . . . . . . . . . . . . . . . . . . . . . . . . 1129
8.2 Validating Flash Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1145
8.3 High Molecular Weight Petroleum Pseudocomponents . . . . . . . . . . . . . . . . . . . . . . . . . 1147
8.4 Performing Large Numbers of Calculations with Thermo in Parallel . . . . . . . . . . . . . . . . . . 1153
8.5 Creating Nitrogen, oxygen, and nitrogen ternary air system phase envelope . . . . . . . . . . . . . . 1155
8.6 Creating Txy, Pxy, and xy diagrams for the binary water ethanol system with Modified UNIFAC (Dort-
mund) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1158
8.7 Example 14.2 Joule-Thomson Effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1162
8.8 Example 14.3 Adiabatic Compression and Expansion . . . . . . . . . . . . . . . . . . . . . . . . . . 1163
8.9 Problem 14.01 Joule-Thomson Coefficient of Nitrogen Using the Virial Equation and the SRK EOS . 1165
8.9.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1165
8.10 Problem 14.02 Work and Temperature Change Upon Isentropic Compression of Oxygen . . . . . . . 1165
8.10.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1166
8.11 Problem 14.03 Reversible and Isothermal Compression of Liquid Water . . . . . . . . . . . . . . . . 1167
8.11.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1167
8.12 Problem 14.04 Heat Effect Upon Mixing of Methane and Dodecane at Elevated Temperature and
Pressure Using SRK . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1169
8.12.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1169
8.13 Problem 14.05 Required Power for R134a Compression Using a High Precision Equation of State . . 1170
8.13.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1170
8.14 Problem 14.06 Required Volume for a Gas Storage Tank for Ammonia . . . . . . . . . . . . . . . . . 1171
8.14.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1171
8.15 Problem 14.07 Liquid Nitrogen Production Via Volume Expansion of the Compressed Gas . . . . . . 1172
8.15.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1172
8.16 Problem 14.08 Required Compressor Power for Isothermal and Adiabatic Compression of a Gas Mix-
ture (CO2, O2) Using the Ideal Gas Law . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
8.16.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1174
8.17 Problem 14.09 Temperature Change Upon Ethylene Expansion in Throttle Valves Using a High Pre-
cision EOS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177

v
 8.17.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1177
8.18 Problem 14.10 Leakage Rate Change in Vacuum Distillation When Lowering the Column Pressure . 1177
8.18.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1178
8.19 Problem 14.11 Pressure Rise In a Storage Tank Upon Heating . . . . . . . . . . . . . . . . . . . . . 1179
8.19.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1179
8.20 Problem 14.12 Work and Temperature Change Upon Adiabatic Compression of Oxygen . . . . . . . 1180
8.20.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1180
8.21 Problem 14.13 Thermodynamic Cycle Calculation Using a High-Precision EOS . . . . . . . . . . . 1181
8.21.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1182
8.22 Problem 14.14 Refrigeration Cycle Calculation Using the Peng-Robinson EOS . . . . . . . . . . . . 1183
8.22.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1183
8.23 Problem 14.15 Joule-Thomson Coefficient for Methane Using the Peng-Robinson EOS . . . . . . . . 1184
8.23.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1184
8.24 Problem 14.16 Compressor Duty and State Properties after Ammonia Compression . . . . . . . . . . 1185
8.24.1 Solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1185

9 Installation 1187

10 Latest source code 1189

11 Bug reports 1191

12 License information 1193

13 Citation 1195

14 Indices and tables 1197

Bibliography 1199

Python Module Index 1213

Index 1215

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 thermo Documentation, Release 0.2.24

Contents:

CONTENTS 1
thermo Documentation, Release 0.2.24

2 CONTENTS
 CHAPTER

ONE

INTRODUCTION TO CUBIC EQUATIONS OF STATE

• Working With Pure Components

• Pure Component Equilibrium
• Working With Mixtures
• Other features
– Hashing
– Serialization
• Mixture Equilibrium
• Using Units with Cubic Equations of State

Cubic equations of state provide thermodynamically-consistent and relatively fast models for pure chemicals and mix-
tures. They are normally used to represent gases and liquids.
The generic three-parameter form is as follows:

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 2 + 𝛿𝑉 + 𝜖

This forms the basis of the implementation in thermo.

Two separate interfaces are provided, thermo.eos for pure component modeling and thermo.eos_mix for multicom-
ponent modeling. Pure components are quite a bit faster than multicomponent mixtures, because the Van der Waals
mixing rules conventionally used take N^2 operations to compute 𝛼(𝑇 ):

∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗

The other slow parts which applies to both types are calculating some basic properties (the list is at
set_properties_from_solution) that other properties may depend on, and calculating the molar volume given
a pair of (T, P) inputs (an entire submodule thermo.eos_volume discusses and implements this topic). Both of those
calculations are constant-time, so their overhead is the same for pure components and multicomponent mixtures.

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1.1 Working With Pure Components

We can use the GCEOS (short for “General Cubic Equation Of State”) interface with any component or implemented
equation of state, but for simplicity n-hexane is used with the Peng-Robinson EOS. Its critical temperature is 507.6 K,
critical pressure 3.025 MPa, and acentric factor is 0.2975.
The state must be specified along with the critical constants when initializing a GCEOS object; we use 400 K and 1e6
Pa here:

>>> from thermo import *

>>> eos = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400., P=1E6)
>>> eos
PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400.0, P=1000000.0)

The __repr__ string is designed to show all the inputs to the object.
We can check the volume solutions with the raw_volumes attribute:

>>> eos.raw_volumes
(0.0001560731847856, 0.002141876816741, 0.000919295474982)

At this point there are three real volume, so there is a liquid-like and a vapor-like solution available. The phase attribute
will have the value of ‘l/g’ in this state; otherwise it will be ‘l’ or ‘g’.

>>> eos.phase
'l/g'

The basic properties calculated at initialization are directly attributes, and can be accessed as such. Liquid-like prop-
erties have “_l” at the end of their name, and “_g” is at the end of gas-like properties.

>>> eos.H_dep_l
-26111.877
>>> eos.S_dep_g
-6.4394518
>>> eos.dP_dT_l
288501.633

All calculations in thermo.eos and thermo.eos_mix are on a molar basis; molecular weight is never provided or
needed. All outputs are in base SI units (K, Pa, m^3, mole, etc). This simplified development substantially. For working
with mass-based units, use the Phase interface. The thermo.eos and thermo.eos_mix interfaces were developed
prior to the Phase interface and does have some features not exposed in the Phase interface however.
Other properties are either implemented as methods that require arguments, or Python properties which act just like
attributes but calculate the results on the fly. For example, the liquid-phase fugacity fugacity_l or the gas isobaric
(constant-pressure) expansion coefficient are properties.

>>> eos.fugacity_l
421597.00785
>>> eos.beta_g
0.0101232239

There are an awful lot of these properties, because many of them are derivatives subject to similar conditions. A full
list is in the documentation for GCEOS. There are fewer calls that take temperature, such as Hvap which calculates the
heat of vaporization of the object at a specified temperature:

4 Chapter 1. Introduction to Cubic Equations of State

 thermo Documentation, Release 0.2.24

>>> eos.Hvap(300)
31086.2

Once an object has been created, it can be used to instantiate new GCEOS objects at different conditions, without re-
specifying the critical constants and other parameters that may be needed.

>>> eos.to(T=300.0, P=1e5)

PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=300.0, P=100000.0)
>>> eos.to(V=1e2, P=1e5)
PR(Tc=507.6, Pc=3025000.0, omega=0.2975, P=100000.0, V=100.0)
>>> eos.to(V=1e2, T=300)
PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=300, V=100.0)

As was seen in the examples above, any two of T, P, V can be used to specify the state of the object. The input variables
of the object are stored and can be checked with state_specs :

>>> eos.state_specs
{'T': 400.0, 'P': 1000000.0}

The individual parts of the generic cubic equation are stored as well. We can use them to check that the pressure
equation is satisfied:

>>> from thermo.eos import R

>>> R*eos.T/(eos.V_l-eos.b) - eos.a_alpha/(eos.V_l**2 + eos.V_l*eos.delta + eos.epsilon)
1000000.000000
>>> R*eos.T/(eos.V_g-eos.b) - eos.a_alpha/(eos.V_g**2 + eos.V_g*eos.delta + eos.epsilon)
1000000.000000

Note that as floating points are not perfectly precise, some small error may be shown but great care has been taken to
minimize this.
The value of the gas constant used is 8.31446261815324 J/(mol*K). This is near the full precision of floating point
numbers, but not quite. It is now an exact value used as a “definition” in the SI system. Note that other implementa-
tions of equations of state may not use the full value of the gas constant, but the author strongly recommends anyone
considering writing their own EOS implementation use the full gas constant. This will allow more interchangeable
results.

1.2 Pure Component Equilibrium

Continuing with the same state and example as before, there were two solutions available from the equation of state.
However, unless the exact temperature 400 K and pressure 1 MPa happens to be on the saturation line, there is always
one more thermodynamically stable state. We need to use the departure Gibbs free energy to determine which state is
more stable. For a pure component, the state which minimizes departure Gibbs free energy is the most stable state.

>>> eos = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400., P=1E6)

>>> eos.G_dep_l, eos.G_dep_g
(-2872.498434, -973.5198207)

It is easy to see the liquid phase is more stable. This shortcut of using departure Gibbs free energy is valid only for
pure components with all phases using the ideal-gas reference state. The full criterial is whichever state minimizes the
actual Gibbs free energy.
The method more_stable_phase does this check and returns either ‘l’ or ‘g’:

1.2. Pure Component Equilibrium 5

thermo Documentation, Release 0.2.24

>>> eos.more_stable_phase
'l'

For a pure component, there is a vapor-liquid equilibrium line right up to the critical point which defines the vapor
pressure of the fluid. This can be calculated using the Psat method:
>>> eos.Psat(400.0)
466205.073739

The result is accurate to more than 10 digits, and is implemented using some fancy mathematical techniques that allow
a direct calculation of the vapor pressure. A few more digits can be obtained by setting polish to True, which polishes
the result with a newton solver to as much accuracy as a floating point number can provide:

>>> 1-eos.Psat(400, polish=True)/eos.Psat(400)

1.6e-14

A few more methods of interest are V_l_sat and V_g_sat which calculate the saturation liquid and molar volumes;
Tsat which calculates the saturation temperature given a specified pressure, and phi_sat which computes the satu-
ration fugacity coefficient given a temperature.
>>> eos.V_l_sat(298.15), eos.V_g_sat(500)
(0.0001303559, 0.0006827569)
>>> eos.Tsat(101325.0)
341.76265
>>> eos.phi_sat(425.0)
0.8349716

1.3 Working With Mixtures

Using mixture from thermo.eos_mix is first illustrated using an equimolar mixture of nitrogen-methane at 115 K and
1 MPa and the Peng-Robinson equation of state:

>>> eos = PRMIX(T=115.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.04,

˓→ 0.011], zs=[0.5, 0.5], kijs=[[0.0, 0.0289], [0.0289, 0.0]])

>>> eos.V_l, eos.V_g

(3.658707770e-05, 0.00070676607)
>>> eos.fugacities_l, eos.fugacities_g
([838516.99, 78350.27], [438108.61, 359993.48])

All of the properties available in GCEOS are also available for GCEOSMIX objects.
New GCEOSMIX objects can be created with the to method, which accepts new mole fractions zs as well as new state
variables. If a new composition zs is not provided, the current composition is also used for the new object.
>>> eos.to(T=300.0, P=1e5)
PRMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011], kijs=[[0.0,␣
˓→0.0289], [0.0289, 0.0]], zs=[0.5, 0.5], T=300.0, P=100000.0)
>>> eos.to(T=300.0, P=1e5, zs=[.1, .9])
PRMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011], kijs=[[0.0,␣
˓→0.0289], [0.0289, 0.0]], zs=[0.1, 0.9], T=300.0, P=100000.0)
>>> eos.to(V=1, P=1e5, zs=[.4, .6])
PRMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011], kijs=[[0.0,␣
˓→0.0289], [0.0289, 0.0]], zs=[0.4, 0.6], P=100000.0, V=1) (continues on next page)

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 thermo Documentation, Release 0.2.24

(continued from previous page)

>>> eos.to(V=1.0, T=300.0, zs=[.4, .6])
PRMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011], kijs=[[0.0,␣
˓→0.0289], [0.0289, 0.0]], zs=[0.4, 0.6], T=300.0, V=1.0)

It is possible to create new GCEOSMIX objects with the subset method which uses only some of the initially specified
components:

>>> kijs = [[0.0, 0.00076, 0.00171], [0.00076, 0.0, 0.00061], [0.00171, 0.00061, 0.0]]
>>> PR3 = PRMIX(Tcs=[469.7, 507.4, 540.3], zs=[0.8168, 0.1501, 0.0331], omegas=[0.249, 0.
˓→305, 0.349], Pcs=[3.369E6, 3.012E6, 2.736E6], T=322.29, P=101325.0, kijs=kijs)

>>> PR3.subset([1,2])
PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349], kijs=[[0.0,␣
˓→0.00061], [0.00061, 0.0]], zs=[0.8193231441048, 0.1806768558951], T=322.29, P=101325.0)

>>> PR3.subset([1,2], T=500.0, P=1e5, zs=[.2, .8])

PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349], kijs=[[0.0,␣
˓→0.00061], [0.00061, 0.0]], zs=[0.2, 0.8], T=500.0, P=100000.0)

>>> PR3.subset([1,2], zs=[.2, .8])

PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349], kijs=[[0.0,␣
˓→0.00061], [0.00061, 0.0]], zs=[0.2, 0.8], T=322.29, P=101325.0)

It is also possible to create pure GCEOS objects:

>>> PR3.pures()
[PR(Tc=469.7, Pc=3369000.0, omega=0.249, T=322.29, P=101325.0), PR(Tc=507.4, Pc=3012000.
˓→0, omega=0.305, T=322.29, P=101325.0), PR(Tc=540.3, Pc=2736000.0, omega=0.349, T=322.

˓→29, P=101325.0)]

Temperature, pressure, mole number, and mole fraction derivatives of the log fugacity coefficients are available as well
with the methods dlnphis_dT, dlnphis_dP, dlnphis_dns, and dlnphis_dzs:

>>> PR3.dlnphis_dT('l')
[0.029486952019, 0.03514175794, 0.040281845273]
>>> PR3.dlnphis_dP('l')
[-9.8253779e-06, -9.8189093031e-06, -9.8122598e-06]
>>> PR3.dlnphis_dns(PR3.Z_l)
[[-0.0010590517, 0.004153228837, 0.007300114797], [0.0041532288, -0.016918292791, -0.
˓→0257680231], [0.0073001147, -0.02576802316, -0.0632916462]]

>>> PR3.dlnphis_dzs(PR3.Z_l)
[[0.0099380692, 0.0151503498, 0.0182972357], [-0.038517738, -0.059589260, -0.068438990],␣
˓→[-0.070571069, -0.103639207, -0.141162830]]

1.4 Other features

1.4.1 Hashing

It is possible to compare the two objects with each other to see if they have the same kijs, model parameters, and
components by using the model_hash method:

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>>> PR_case = PRMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.

˓→04, 0.011], zs=[0.5, 0.5], kijs=[[0,0.41],[0.41,0]])

>>> SRK_case = SRKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0.41],[0.41,0]])

>>> PR_case.model_hash() == SRK_case.model_hash()

False

It is possible to see if both the exact state and the model match between two different objects by using the state_hash
method:

>>> PR_case2 = PRMIX(T=116, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.

˓→04, 0.011], zs=[0.5, 0.5], kijs=[[0,0.41],[0.41,0]])

>>> PR_case.model_hash() == PR_case2.model_hash()

True
>>> PR_case.state_hash() == PR_case2.state_hash()
False

And finally it is possible to see if two objects are exactly identical, including cached calculation results, by using the
__hash__ method:

>>> PR_case3 = PRMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.

˓→04, 0.011], zs=[0.5, 0.5], kijs=[[0,0.41],[0.41,0]])

>>> PR_case.state_hash() == PR_case3.state_hash()

True
>>> hash(PR_case) == hash(PR_case3)
True
>>> _ = PR_case.da_alpha_dT_ijs
>>> hash(PR_case) == hash(PR_case3)
False

1.4.2 Serialization

All cubic EOS models offer a as_json method and a from_json to serialize the object state for transport over a
network, storing to disk, and passing data between processes.

>>> import json

>>> eos = PRSV2MIX(Tcs=[507.6], Pcs=[3025000], omegas=[0.2975], zs=[1], T=299., P=1E6,␣
˓→kappa1s=[0.05104], kappa2s=[0.8634], kappa3s=[0.460])

>>> json_stuff = json.dumps(eos.as_json())

>>> new_eos = GCEOSMIX.from_json(json.loads(json_stuff))
>>> assert new_eos == eos

Other json libraries can be used besides the standard json library by design.
Storing and recreating objects with Python’s pickle.dumps library is also tested; this can be faster than using JSON
at the cost of being binary data.

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1.5 Mixture Equilibrium

Unlike pure components, it is not straightforward to determine what the equilibrium state is for mixtures. Different
algorithms are used such as sequential substitution and Gibbs minimization. All of those require initial guesses, which
usually come from simpler thermodynamic models. While in practice it is possible to determine the equilibrium com-
position to an N-phase problem, in theory a global optimization algorithm must be used.
More details on this topic can be found in the thermo.flash module.

1.6 Using Units with Cubic Equations of State

There is a pint wrapper to use these objects as well.

>>> from thermo.units import *

>>> kwargs = dict(T=400.0*u.degC, P=30*u.psi, Tcs=[126.1, 190.6]*u.K, Pcs=[33.94E5, 46.
˓→04E5]*u.Pa, omegas=[0.04, 0.011]*u.dimensionless, zs=[0.5, 0.5]*u.dimensionless,␣

˓→kijs=[[0.0, 0.0289], [0.0289, 0.0]]*u.dimensionless)

>>> eos_units = PRMIX(**kwargs)

>>> eos_units.H_dep_g, eos_units.T
(<Quantity(-2.53858854, 'joule / mole')>, <Quantity(673.15, 'kelvin')>)

>>> base = IG(T=300.0*u.K, P=1e6*u.Pa)

>>> base.V_g
<Quantity(0.00249433879, 'meter ** 3 / mole')>

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10 Chapter 1. Introduction to Cubic Equations of State

 CHAPTER

TWO

INTRODUCTION TO ACTIVITY COEFFICIENT MODELS

• Object Structure
• UNIFAC Example
• Notes on Performance
• Other features
• Activity Coefficient Identities
• References

Vapor-liquid and liquid-liquid equilibria systems can have all sorts of different behavior. Raoult’s law can describe only
temperature and pressure dependence, so a correction factor that adds dependence on composition called the “activity
coefficient” is often used. This is a separate approach to using an equation of state, but because direct vapor pressure
correlations are used with the activity coefficients, a higher-accuracy result can be obtained for phase equilibria.
While these models are often called “activity coefficient models”, they are in fact actually a prediction for excess Gibbs
energy. The activity coefficients that are used for phase equilibria are derived from the partial mole number derivative
of excess Gibbs energy according to the following expression:
(︃ 𝜕𝑛 𝐺𝐸 )︃
𝑖
𝜕𝑛𝑖
𝛾𝑖 = exp
𝑅𝑇

There are 5 basic activity coefficient models in thermo:

• NRTL
• Wilson
• UNIQUAC
• RegularSolution
• UNIFAC
Each of these models are object-oriented, and inherit from a base class GibbsExcess that provides many common
methods. A further dummy class that predicts zero excess Gibbs energy and activity coefficients of 1 is available as
IdealSolution.
The excess Gibbs energy model is typically fairly simple. A number of derivatives are needed to calculate other proper-
ties like activity coefficient so those expressions can seem more complicated than the model really is. In the literature it
is common for a model to be shown directly in activity coefficient form without discussion of the Gibbs excess energy
model. To illustrate the difference, here is the NRTL model Gibbs energy expression and its activity coefficient model:
∑︀
𝑗 𝜏𝑗𝑖 𝐺𝑗𝑖 𝑥𝑗
∑︁
𝐸
𝑔 = 𝑅𝑇 𝑥𝑖 ∑︀
𝑖 𝑗 𝐺𝑗𝑖 𝑥𝑗

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𝑛
∑︁ ⎛ 𝑛 ⎞
∑︁
𝑥𝑗 𝜏𝑗𝑖 𝐺𝑗𝑖 𝑥𝑚 𝜏𝑚𝑗 𝐺𝑚𝑗
𝑛 ⎜ ⎟
𝑗=1 ∑︁ 𝑥𝑗 𝐺𝑖𝑗 ⎜⎜𝜏𝑖𝑗 − 𝑚=1
⎟
ln(𝛾𝑖 ) = 𝑛 + 𝑛 ⎜ 𝑛
⎟
⎟
∑︁ ∑︁ ∑︁
𝑗=1
𝑥𝑘 𝐺𝑘𝑖 𝑥𝑘 𝐺𝑘𝑗 𝑥𝑘 𝐺𝑘𝑗
⎝ ⎠
𝑘=1 𝑘=1 𝑘=1

The models NRTL, Wilson, and UNIQUAC are the most commonly used. Each of them is regression-based - all coeffi-
cients must be found in the literature or regressed yourself. Each of these models has extensive temperature dependence
parameters in addition to the composition dependence. The temperature dependencies implemented should allow pa-
rameters from most other sources to be used here with them.
The model RegularSolution is based on the concept of a solubility parameter; with liquid molar volumes
and solubility parameters it is a predictive model. It does not show temperature dependence. Additional regression
coefficients can be used with that model also.
The UNIFAC model is a predictive group-contribution scheme. In it, each molecule is fragmented into different sections.
These sections have interaction parameters with other sections. Usually the fragmentation is not done by hand. One
online tool for doing this is the DDBST Online Group Assignment Tool.

2.1 Object Structure

The GibbsExcess object doesn’t know anything about phase equilibria, vapor pressure, or flash routines; it is limited in
scope to dealing with excess Gibbs energy. Because of that modularity, an initialized GibbsExcess object is designed
to be passed in an argument to a cubic equations of state that use excess Gibbs energy such as PSRK.
The other place these objects are used are in GibbsExcessLiquid objects, which brings the pieces together to con-
struct a thermodynamically (mostly) consistent phase that the flash algorithms can work with.
This modularity allows new Gibbs excess models to be written and used anywhere - so the PSRK model will happily
allow a UNIFAC object configured like VTPR.

2.2 UNIFAC Example

The UNIFAC model is a group contribution based predictive model that is works using “fragmentations” of each
molecule into a number of different “groups” and their “counts”,
The DDBST has published numerous sample problems using UNIFAC; a simple binary system from example P05.22a
in2 with n-hexane and butanone-2 is shown below:

>>> from thermo.unifac import UFIP, UFSG, UNIFAC

>>> GE = UNIFAC.from_subgroups(chemgroups=[{1:2, 2:4}, {1:1, 2:1, 18:1}], T=60+273.15,␣
˓→xs=[0.5, 0.5], version=0, interaction_data=UFIP, subgroups=UFSG)

The solution given by the DDBST has the activity coefficient values [1.428, 1.365], which match those calculated by
the UNIFAC object:

>>> GE.gammas()
[1.4276025835, 1.3646545010]

Many other properties are also implemented, a few of which are shown below:

2 Gmehling, Jürgen, Michael Kleiber, Bärbel Kolbe, and Jürgen Rarey. Chemical Thermodynamics for Process Simulation. John Wiley & Sons,

2019.

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 thermo Documentation, Release 0.2.24

>>> GE.GE(), GE.dGE_dT(), GE.d2GE_dT2()

(923.641197, 0.206721488, -0.00380070204)
>>> GE.HE(), GE.SE(), GE.dHE_dT(), GE.dSE_dT()
(854.77193363, -0.2067214889, 1.266203886, 0.0038007020460)

Note that the UFIP and UFSG variables contain the actual interaction parameters; none are hardcoded with the class,
so the class could be used for regression. The version parameter controls which variant of UNIFAC to use, as there
are quite a few. The different UNIFAC models implemented include original UNIFAC, Dortmund UNIFAC, PSRK,
VTPR, Lyngby/Larsen, and UNIFAC KT. Interaction parameters for all models are included as well, but the version
argument is not connected to the data files.
For convenience, a number of molecule fragmentations are distributed with the UNIFAC code. All fragmentations were
obtained through the DDBST online portal, where molecular structure files can be submitted. This has the advantage
that what is submitted is unambiguous; there are no worries about CAS numbers like how graphite and diamond have a
different CAS number while being the same element or Air having a CAS number despite being a mixture. Accordingly,
The index in these distributed data files are InChI keys, which can be obtained from chemicals.identifiers or in
various places online.

>>> import thermo.unifac

>>> thermo.unifac.load_group_assignments_DDBST()
>>> len(thermo.unifac.DDBST_UNIFAC_assignments)
28846
>>> len(thermo.unifac.DDBST_MODIFIED_UNIFAC_assignments)
29271
>>> len(thermo.unifac.DDBST_PSRK_assignments)
30034
>>> from chemicals import search_chemical
>>> search_chemical('toluene').InChI_key
'YXFVVABEGXRONW-UHFFFAOYSA-N'
>>> thermo.unifac.DDBST_MODIFIED_UNIFAC_assignments['YXFVVABEGXRONW-UHFFFAOYSA-N']
{9: 5, 11: 1}

Please note that the identifying integer in these {group: count} elements are not necessarily the same in different
UNIFAC versions, making them a royal pain.

2.3 Notes on Performance

Initializing the object for the first time is a not a high performance operation as certain checks need to be done and
data structures set up. Some pieces of the equations of the Gibbs excess model may depend only on temperature or
composition, instead of depending on both. Each model implements the method to_T_xs which should be used to
create a new object at the new temperature and/or composition. The design of the object is to lazy-calculate properties,
and to be immutable: calculations at new temperatures and compositions are done in a new object.
Note also that the __repr__ string for each model is designed to allow lossless reconstruction of the model. This is
very useful when building test cases.

>>> GE.to_T_xs(T=400.0, xs=[.1, .9])

UNIFAC(T=400.0, xs=[0.1, 0.9], rs=[4.4998000000000005, 3.2479], qs=[3.856, 2.876], Qs=[0.
˓→848, 0.54, 1.488], vs=[[2, 1], [4, 1], [0, 1]], psi_abc=([[0.0, 0.0, 476.4], [0.0, 0.0,

˓→ 476.4], [26.76, 26.76, 0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]],␣

˓→[[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]), version=0)

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When working with small numbers of components (5 or under), PyPy offers the best performance and using the model
with Python lists as inputs is the fastest way to perform the calculations even in CPython.
If working with many components or if Numpy arrays are desired as inputs and outputs, numpy arrays can be provided
as inputs. This will have a negative impact on performance unless the numba interface is used:

>>> import numpy as np

>>> import thermo.numba
>>> N = 3
>>> T = 25.0 + 273.15
>>> xs = np.array([0.7273, 0.0909, 0.1818])
>>> rs = np.array([.92, 2.1055, 3.1878])
>>> qs = np.array([1.4, 1.972, 2.4])
>>> tausA = tausC = tausD = tausE = tausF = np.array([[0.0]*N for i in range(N)])
>>> tausB = np.array([[0, -526.02, -309.64], [318.06, 0, 91.532], [-1325.1, -302.57, 0]])
>>> ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
>>> from thermo import UNIQUAC
>>> GE2 = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, ABCDEF=ABCDEF)
>>> GE2.gammas()
array([ 1.57039333, 0.29482416, 18.11432905])

The numba interface will speed code up and allow calculations with dozens of components. The numba interface
requires all inputs to be numpy arrays and all of its outputs are also numba arrays.

>>> GE3 = thermo.numba.UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, ABCDEF=ABCDEF)

>>> GE3.gammas()
array([ 1.57039333, 0.29482416, 18.11432905])

As an example of the performance benefits, a 200-component UNIFAC gamma calculation takes 10.6 ms in CPython
and 318 µs when accelerated by Numba. In this case PyPy takes at 664 µs.
When the same benchmark is performed with 10 components, the calculation takes 387 µs in CPython, 88.6 µs with
numba, and 36.2 µs with PyPy.
It can be quite important to use the to_T_xs method re-use parts of the calculation; for UNIFAC, several terms depends
only on temperature. If the 200 component calculation is repeated with those already calculated, the timings are 3.26
ms in CPython, 127 µs with numba, and 125 µs with PyPy.

2.4 Other features

The limiting infinite-dilution activity coefficients can be obtained with a call to gammas_infinite_dilution

>>> GE.gammas_infinite_dilution()
[3.5659995166, 4.32849696]

All activity coefficient models offer a as_json method and a from_json to serialize the object state for transport over
a network, storing to disk, and passing data between processes.

>>> from thermo import IdealSolution

>>> import json
>>> model = IdealSolution(T=300.0, xs=[.1, .2, .3, .4])
>>> json_view = model.as_json()
>>> json_str = json.dumps(json_view)
(continues on next page)

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 thermo Documentation, Release 0.2.24

(continued from previous page)

>>> model_copy = IdealSolution.from_json(json.loads(json_str))
>>> assert model_copy == model

Other json libraries can be used besides the standard json library by design.
Storing and recreating objects with Python’s pickle.dumps library is also tested; this can be faster than using JSON
at the cost of being binary data.
All models have a __hash__ method that can be used to compare different models to see if they are absolutely identical
(including which values have been calculated already).
They also have a model_hash method that can be used to compare different models to see if they have identical model
parameters.
They also have a state_hash method that can be used to compare different models to see if they have identical
temperature, composition, and model parameters.

2.5 Activity Coefficient Identities

A set of useful equations are as follows. For more information, the reader is directed to1 ,? ,3 ,4 , and5 ; no one source
contains all this information.
𝜕𝑔 𝐸
ℎ𝐸 = −𝑇 + 𝑔𝐸
𝜕𝑇
𝜕ℎ𝐸 𝜕 2 𝑔𝐸
= −𝑇
𝜕𝑇 𝜕𝑇 2
𝜕ℎ𝐸 𝜕 2 𝑔𝐸 𝜕𝑔 𝐸
= −𝑇 +
𝜕𝑥𝑖 𝜕𝑇 𝜕𝑥𝑖 𝜕𝑥𝑖
ℎ𝐸 − 𝑔 𝐸
𝑠𝐸 =
𝑇
𝜕𝑠𝐸 −𝜕𝑔 𝐸 𝜕ℎ𝐸
(︂ )︂
1 (𝐺 + 𝐻)
= + −
𝜕𝑇 𝑇 𝜕𝑇 𝜕𝑇 𝑇
𝜕𝑆 𝐸 1 𝜕ℎ𝐸 𝜕𝑔 𝐸
(︂ )︂
= −
𝜕𝑥𝑖 𝑇 𝜕𝑥𝑖 𝜕𝑥𝑖
⎛ 2 𝐸 ⎞
𝜕 𝐺
𝜕𝛾𝑖 𝜕𝑥 𝜕𝑥
= 𝛾𝑖 ⎝ 𝑖 𝑗 ⎠
𝜕𝑛𝑖 𝑅𝑇

𝜕𝑛𝑖 𝐺𝐸 𝐸
(︃ 𝜕 2 𝑛𝐺𝐸 )︃ (︃ 𝜕𝑛 )︃
𝑖𝐺
𝜕𝛾𝑖 𝜕𝑇 𝜕𝑛𝑖 𝜕𝑛𝑖 𝜕𝑛𝑖
= − exp
𝜕𝑇 𝑅𝑇 𝑅𝑇 2 𝑅𝑇
1 Poling, Bruce E., John M. Prausnitz, and John P. O’Connell. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill
Professional, 2000.
3 Nevers, Noel de. Physical and Chemical Equilibrium for Chemical Engineers. 2nd edition. Wiley, 2012.
4 Elliott, J., and Carl Lira. Introductory Chemical Engineering Thermodynamics. 2nd edition. Upper Saddle River, NJ: Prentice Hall, 2012.
5 Walas, Dr Stanley M. Phase Equilibria in Chemical Engineering. Butterworth-Heinemann, 1985.

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2.6 References

16 Chapter 2. Introduction to Activity Coefficient Models

 CHAPTER

THREE

INTRODUCTION TO PROPERTY OBJECTS

• Temperature Dependent Properties

– Creating Objects
– Temperature-dependent Methods
– Calculating Properties
– Limits and Extrapolation
– Plotting
– Calculating Temperature From Properties
– Property Derivatives
– Property Integrals
– Using Tabular Data
– Adding New Methods
– Adding New Correlation Coefficient Methods
– Fitting Correlation Coefficients
– Adding New Correlation Coefficient Methods From Data
• Temperature and Pressure Dependent Properties
– Creating Objects
– Pressure-dependent Methods
– Calculating Properties
– Limits and Extrapolation
– Plotting
– Calculating Conditions From Properties
– Property Derivatives
– Property Integrals
– Using Tabular Data
• Mixture Properties
• Notes

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For every chemical property, there are lots and lots of methods. The methods can be grouped by which phase they
apply to, although some methods are valid for both liquids and gases.
Properties calculations be separated into three categories:
• Properties of chemicals that depend on temperature. Some properties have weak dependence on pressure, like
surface tension, and others have no dependence on pressure like vapor pressure by definition.
• Properties of chemicals that depend on temperature and pressure. Some properties have weak dependence on
pressure like thermal conductivity, while other properties depend on pressure fundamentally, like gas volume.
• Properties of mixtures, that depend on temperature and pressure and composition. Some properties like gas
mixture heat capacity require the pressure as an input but do not use it.
These properties are implemented in an object oriented way, with the actual functional algorithms themselves having
been separated out into the chemicals library. The goal of these objects is to make it easy to experiment with different
methods.
The base classes for the three respective types of properties are:
• TDependentProperty
• TPDependentProperty
• MixtureProperty
The specific classes for the three respective types of properties are:
• HeatCapacityGas, HeatCapacityLiquid, HeatCapacitySolid, VolumeSolid, VaporPressure,
SublimationPressure, EnthalpyVaporization, EnthalpySublimation, Permittivity,
SurfaceTension.
• VolumeGas, VolumeLiquid, ViscosityGas, ViscosityLiquid, ThermalConductivityGas,
ThermalConductivityLiquid
• HeatCapacityGasMixture, HeatCapacityLiquidMixture, HeatCapacitySolidMixture,
VolumeGasMixture, VolumeLiquidMixture, VolumeSolidMixture, ViscosityLiquidMixture,
ViscosityGasMixture, ThermalConductivityLiquidMixture, ThermalConductivityGasMixture,
SurfaceTensionMixture

3.1 Temperature Dependent Properties

The following examples introduce how to use some of the methods of the TDependentProperty objects. The API
documentation for TDependentProperty as well as each specific property such as VaporPressure should be con-
sulted for full details.

3.1.1 Creating Objects

All arguments and information the property object requires must be provided in the constructor of the object. If a piece
of information is not provided, whichever methods require it will not be available for that object.

>>> from thermo import VaporPressure, HeatCapacityGas

>>> ethanol_psat = VaporPressure(Tb=351.39, Tc=514.0, Pc=6137000.0, omega=0.635, CASRN=
˓→'64-17-5')

Various data files will be searched to see if information such as Antoine coefficients is available for the compound
during the initialization. This behavior can be avoided by setting the optional load_data argument to False. Loading

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data requires pandas, uses more RAM, and is a once-per-process procedure that takes 20-1000 ms per property. For
some applications it may be advantageous to provide your own data instead of using the provided data files.

>>> useless_psat = VaporPressure(CASRN='64-17-5', load_data=False)

3.1.2 Temperature-dependent Methods

As many methods may be available, a single method is always selected automatically during initialization. This method
can be inspected with the method property; if no methods are available, method will be None. method is also a valid
parameter when constructing the object, but if the method specified is not available an exception will be raised.

>>> ethanol_psat.method, useless_psat.method

('WAGNER_MCGARRY', None)

All available methods can be found by inspecting the all_methods attribute:

>>> ethanol_psat.all_methods
{'ANTOINE_POLING', 'EDALAT', 'WAGNER_POLING', 'SANJARI', 'COOLPROP', 'LEE_KESLER_PSAT',
˓→'DIPPR_PERRY_8E', 'VDI_PPDS', 'WAGNER_MCGARRY', 'VDI_TABULAR', 'AMBROSE_WALTON',

˓→'BOILING_CRITICAL'}

Changing the method is as easy as setting a new value to the attribute:

>>> ethanol_psat.method = 'ANTOINE_POLING'

>>> ethanol_psat.method
'ANTOINE_POLING'
>>> ethanol_psat.method = 'WAGNER_MCGARRY'

3.1.3 Calculating Properties

Calculation of the property at a specific temperature is as easy as calling the object which triggers the __call__
method:

>>> ethanol_psat(300.0)
8753.8160

This is actually a cached wrapper around the specific call, T_dependent_property:

>>> ethanol_psat.T_dependent_property(300.0)
8753.8160

The caching of __call__ is quite basic - the previously specified temperature is stored, and if the new T is the same
as the previous T the previously calculated result is returned.
There is a lower-level interface for calculating properties with a specified method by name, calculate.
T_dependent_property is a wrapper around calculate that includes validation of the result.

>>> ethanol_psat.calculate(T=300.0, method='WAGNER_MCGARRY')

8753.8160
>>> ethanol_psat.calculate(T=300.0, method='DIPPR_PERRY_8E')
8812.9812

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3.1.4 Limits and Extrapolation

Each correlation is associated with temperature limits. These can be inspected as part of the T_limits attribute which
is loaded on creation of the property object.

>>> ethanol_psat.T_limits
{'WAGNER_MCGARRY': (293.0, 513.92), 'WAGNER_POLING': (159.05, 513.92), 'ANTOINE_POLING':␣
˓→(276.5, 369.54), 'DIPPR_PERRY_8E': (159.05, 514.0), 'COOLPROP': (159.1, 514.71), 'VDI_

˓→TABULAR': (300.0, 513.9), 'VDI_PPDS': (159.05, 513.9), 'BOILING_CRITICAL': (0.01, 514.

˓→0), 'LEE_KESLER_PSAT': (0.01, 514.0), 'AMBROSE_WALTON': (0.01, 514.0), 'SANJARI': (0.

˓→01, 514.0), 'EDALAT': (0.01, 514.0)}

Because there is often a need to obtain a property outside the range of the correlation, there are some extrapolation
methods available; depending on the method these may be enabled by default. The full list of extrapolation methods
can be see here.
For vapor pressure, there are actually two separate extrapolation techniques used, one for the low-pressure and ther-
modynamically reasonable region and another for extrapolating even past the critical point. This can be useful for
obtaining initial estimates of phase equilibrium.
The low-pressure region uses log(𝑃𝑠𝑎𝑡 ) = 𝐴 − 𝐵/𝑇 , where the coefficients A and B are calculated from
the low-temperature limit and its temperature derivative. The default high-temperature extrapolation is 𝑃𝑠𝑎𝑡 =
exp (𝐴 + 𝐵/𝑇 + 𝐶 log(𝑇 )). The coefficients are also determined from the high-temperature limits and its first two
temperature derivatives.
When extrapolation is turned on, it is used automatically if a property is requested out of range:

>>> ethanol_psat(100.0), ethanol_psat(1000)

(1.047582e-11, 1779196575.4962692)

The default extrapolation methods may be changed in the future, but can be manually specified also by changing the
value of the extrapolation attribute. For example, if the linear extrapolation method is set, extrapolation will be
linear instead of using those fit equations. Because not all properties are suitable for linear extrapolation, some methods
have a default transform to make the property behave as linearly as possible. This is also used in tabular interpolation:

>>> ethanol_psat.extrapolation = 'linear'

>>> ethanol_psat(100.0), ethanol_psat(1000)
(1.0475e-11, 385182009.4)

The low-temperature linearly extrapolated value is actually the same as before, because it performs a 1/T transform and
a log(P) transform on the output, which results in the fit being the same as the default equation for vapor pressure.
To better understand what methods are available, the valid_methods method checks all available correlations against
their temperature limits.

>>> ethanol_psat.valid_methods(100)
['AMBROSE_WALTON', 'LEE_KESLER_PSAT', 'EDALAT', 'BOILING_CRITICAL', 'SANJARI']

If the temperature is not provided, all available methods are returned; the returned value favors the methods by the
ranking defined in thermo, with the currently selected method as the first item.

>>> ethanol_psat.valid_methods()
['WAGNER_MCGARRY', 'WAGNER_POLING', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'COOLPROP', 'ANTOINE_
˓→POLING', 'VDI_TABULAR', 'AMBROSE_WALTON', 'LEE_KESLER_PSAT', 'EDALAT', 'BOILING_

˓→CRITICAL', 'SANJARI']

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3.1.5 Plotting

It is also possible to compare the correlations graphically with the method plot_T_dependent_property.

>>> ethanol_psat.plot_T_dependent_property(Tmin=300)

Vapor pressure of 64-17-5

106
ANTOINE_POLING
Vapor pressure, Pa

AMBROSE_WALTON
WAGNER_MCGARRY
VDI_PPDS
SANJARI
105 DIPPR_PERRY_8E
BOILING_CRITICAL
EDALAT
LEE_KESLER_PSAT
VDI_TABULAR
104 WAGNER_POLING
ANTOINE_WEBBOOK
300 350 400 450 500
Temperature, K

By default all methods are shown in the plot, but a smaller selection of methods can be specified. The following example
compares 30 points in the temperature range 400 K to 500 K, with three of the best methods.

>>> ethanol_psat.plot_T_dependent_property(Tmin=400, Tmax=500, methods=['COOLPROP',

˓→'WAGNER_MCGARRY', 'DIPPR_PERRY_8E'], pts=30)

It is also possible to plot the nth derivative of the methods with the order parameter. The following plot shows the first
derivative of vapor pressure of three estimation methods, a tabular source being interpolated, and ‘DIPPR_PERRY_8E’
as a reference method.

>>> ethanol_psat.plot_T_dependent_property(Tmin=400, Tmax=500, methods=['BOILING_CRITICAL

˓→', 'SANJARI', 'LEE_KESLER_PSAT', 'VDI_TABULAR', 'DIPPR_PERRY_8E'], pts=50, order=1)

Plots show how the extrapolation methods work. By default plots do not show extrapolated values from methods, but
this can be forced by setting only_valid to False. It is easy to see that extrapolation is designed to show the correct
trend, but that individual methods will have very different extrapolations.

>>> ethanol_psat.plot_T_dependent_property(Tmin=1, Tmax=300, methods=['VDI_TABULAR',

˓→'DIPPR_PERRY_8E', 'COOLPROP'], pts=50, only_valid=False)

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Vapor pressure of 64-17-5

WAGNER_MCGARRY
DIPPR_PERRY_8E
Vapor pressure, Pa

106

400 420 440 460 480 500

Temperature, K

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Vapor pressure derivative of order 1 of 64-17-5

BOILING_CRITICAL
SANJARI
Vapor pressure, Pa/K^1 derivative of order 1

LEE_KESLER_PSAT
6 × 104 VDI_TABULAR
DIPPR_PERRY_8E

4 × 104

3 × 104

2 × 104

400 420 440 460 480 500

Temperature, K

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Vapor pressure of 64-17-5

10 3

10 27

10 51
Vapor pressure, Pa

10 75

10 99

10 123

10 147

10 171 VDI_TABULAR
DIPPR_PERRY_8E
0 100 200 300 400 500
Temperature, K

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It may also be helpful to see the derivative with respect to temperature of methods. This can be done with the order
keyword:

>>> ethanol_psat.plot_T_dependent_property(Tmin=1, Tmax=300, methods=['VDI_TABULAR',

˓→'DIPPR_PERRY_8E', 'COOLPROP'], pts=50, only_valid=False, order=1)

Vapor pressure derivative of order 1 of 64-17-5

105 VDI_TABULAR
DIPPR_PERRY_8E
Vapor pressure, Pa/K^1 derivative of order 1

AMBROSE_WALTON
104 VDI_PPDS
WAGNER_MCGARRY

103

102

101

250 300 350 400 450 500

Temperature, K

Higher order derivatives are also supported; most derivatives are numerically calculated, so there may be some noise.
The derivative plot is particularly good at illustrating what happens at the critical point, when extrapolation takes over
from the actual formulas.

>>> ethanol_psat.plot_T_dependent_property(Tmin=500, Tmax=525, methods=['VDI_TABULAR',

˓→'DIPPR_PERRY_8E', 'AMBROSE_WALTON', 'VDI_PPDS', 'WAGNER_MCGARRY'], pts=50, only_

˓→valid=False, order=2)

3.1.6 Calculating Temperature From Properties

There is also functionality for reversing the calculation - finding out which temperature produces a specific property
value. The method is solve_property. For vapor pressure, we can use this technique to find out the normal boiling
point as follows:

>>> ethanol_psat.solve_property(101325)
351.43136

The experimentally reported value is 351.39 K.

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Vapor pressure derivative of order 2 of 64-17-5

VDI_TABULAR
105 DIPPR_PERRY_8E
Vapor pressure, Pa/K^2 derivative of order 2

AMBROSE_WALTON
VDI_PPDS
WAGNER_MCGARRY

104

103
500 505 510 515 520 525
Temperature, K

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3.1.7 Property Derivatives

Functionality for calculating the derivative of the property is also implemented as

T_dependent_property_derivative :

>>> ethanol_psat.T_dependent_property_derivative(300)
498.882

The derivatives are numerical unless a special implementation has been added to the property’s
calculate_derivative method.
Higher order derivatives are available as well with the order argument. All higher-order derivatives are numerical, and
they tend to have reduced numerical precision due to floating point limitations.

>>> ethanol_psat.T_dependent_property_derivative(300.0, order=2)

24.74
>>> ethanol_psat.T_dependent_property_derivative(300.0, order=3)
2.75

3.1.8 Property Integrals

Functionality for integrating over a property is implemented as T_dependent_property_integral.

∫︁ 𝑇2
integral = property 𝑑𝑇
𝑇1

When the property is heat capacity, this calculation represents a change in enthalpy:
∫︁ 𝑇2
∆𝐻 = 𝐶𝑝 𝑑𝑇
𝑇1

>>> CH4_Cp = HeatCapacityGas(CASRN='74-82-8')

>>> CH4_Cp.method = 'POLING_POLY'
>>> CH4_Cp.T_dependent_property_integral(300, 500)
8158.64

Besides enthalpy, a commonly used integral is that of the property divided by T :

𝑇2
property
∫︁
integral = 𝑑𝑇
𝑇1 𝑇

When the property is heat capacity, this calculation represents a change in entropy:
∫︁ 𝑇2
𝐶𝑝
∆𝑆 = 𝑑𝑇
𝑇1 𝑇

This integral, property over T, is implemented as T_dependent_property_integral_over_T :

>>> CH4_Cp.T_dependent_property_integral_over_T(300, 500)

20.6088

Where speed has been important so far, these integrals have been implemented analytically in a property object’s
calculate_integral and calculate_integral_over_T method; otherwise the integration is performed numer-
ically.

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3.1.9 Using Tabular Data

A common scenario is that there are no correlations available for a compound, and that estimation methods are not
applicable. However, there may be a few experimental data points available in the literature. In this case, the data can
be specified and used directly with the add_tabular_data method. Extrapolation can often show the correct trends
for these properties from even a few data points.
In the example below, we take 5 data points on the vapor pressure of water from 300 K to 350 K, and use them
to extrapolate and estimate the triple temperature and critical temperature (assuming we know the triple and critical
pressures).

>>> from thermo import *

>>> import numpy as np
>>> w = VaporPressure(Tb=373.124, Tc=647.14, Pc=22048320.0, omega=0.344, CASRN='7732-18-5
˓→', extrapolation='AntoineAB')

>>> Ts = np.linspace(300, 350, 5).tolist()

>>> Ps = [3533.9, 7125., 13514., 24287., 41619.]
>>> w.add_tabular_data(Ts=Ts, properties=Ps)
>>> w.solve_property(610.707), w.solve_property(22048320)
(272.83, 617.9)

The experimental values are 273.15 K and 647.14 K.

3.1.10 Adding New Methods

While a great many property methods have been implemented, there is always the case where a new one must be added.
To support that, the method add_method will add a user-specified method and switch the method selected to the newly
added method.
As an example, we can compare the default vapor pressure formulation for n-hexane against a set of Antoine coefficients
on the NIST WebBook.

>>> from chemicals import *

>>> from thermo import *
>>> obj = VaporPressure(CASRN= '110-54-3')
>>> obj(200)
20.742
>>> f = lambda T: Antoine(T=T, A=3.45604+5, B=1044.038, C=-53.893)
>>> obj.add_method(f=f, name='WebBook', Tmin=177.70, Tmax=264.93)
>>> obj.method
'WebBook'
>>> obj.extrapolation = 'AntoineAB'
>>> obj(200.0)
20.432

We can, again, extrapolate quite easily and estimate the triple temperature and critical temperature from these correla-
tions (if we know the triple pressure and critical pressure).

>>> obj.solve_property(1.378), obj.solve_property(3025000.0)

(179.43, 508.04)

Optionally, some derivatives and integrals can be provided for new methods as well. This avoids having to compute
derivatives or integrals numerically. SymPy may be helpful to find these analytical derivatives or integrals in many
cases, as in the following example:

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>>> from sympy import symbols, lambdify, diff

>>> T = symbols('T')
>>> A, B, C = 3.45604+5, 1044.038, -53.893
>>> expr = 10**(A - B/(T + C))
>>> f = lambdify(T, expr)
>>> f_der = lambdify(T, diff(expr, T))
>>> f_der2 = lambdify(T, diff(expr, T, 2))
>>> f_der3 = lambdify(T, diff(expr, T, 3))
>>> obj.add_method(f=f, f_der=f_der, f_der2=f_der2, f_der3=f_der3, name='WebBookSymPy',␣
˓→Tmin=177.70, Tmax=264.93)

>>> obj.method, obj(200), obj.T_dependent_property_derivative(200.0, order=2)

('WebBookSymPy', 20.43298036, 0.2276285)

Note that adding methods like this breaks the ability to export as json and the repr of the object is no longer complete.

3.1.11 Adding New Correlation Coefficient Methods

While adding entirely new methods is useful, it is more common to want to use different coefficients in an existing
equation. A number of different equations are recognized, and accept/require the parameters as per their function name
in e.g. chemicals.vapor_pressure.Antoine. More than one set of coefficients can be added for each model. After
adding a new correlation the method is set to that method.
>>> obj = VaporPressure()
>>> obj.add_correlation(name='WebBook', model='Antoine', Tmin=177.70, Tmax=264.93, A=3.
˓→45604+5, B=1044.038, C=-53.893)

>>> obj(200)
20.43298036711

It is also possible to specify the parameters in the constructor of the object as well:

>>> obj = VaporPressure(Antoine_parameters={'WebBook': {'A': 8.45604, 'B': 1044.038, 'C':

˓→ -53.893, 'Tmin': 177.7, 'Tmax': 264.93}})

>>> obj(200)
20.43298036711

More than one set of parameters and more than one model may be specified this way; the model name is the same, with
‘_parameters’ appended to it.
For a full list of supported correlations (and their names), see add_correlation.

3.1.12 Fitting Correlation Coefficients

Thermo contains functionality for performing regression to obtain equation coefficients from experimental data.
Data is obtained from the DDBST for the vapor pressure of acetone (http://www.ddbst.com/en/EED/PCP/VAP_C4.
php), and coefficients are regressed for several methods. There is data from five sources on that page, but no uncertain-
ties are available; the fit will treat each data point equally.
>>> Ts = [203.65, 209.55, 212.45, 234.05, 237.04, 243.25, 249.35, 253.34, 257.25, 262.12,
˓→ 264.5, 267.05, 268.95, 269.74, 272.95, 273.46, 275.97, 276.61, 277.23, 282.03, 283.06,

˓→ 288.94, 291.49, 293.15, 293.15, 293.85, 294.25, 294.45, 294.6, 294.63, 294.85, 297.05,

˓→ 297.45, 298.15, 298.15, 298.15, 298.15, 298.15, 299.86, 300.75, 301.35, 303.15, 303.

˓→15, 304.35, 304.85, 305.45, 306.25, 308.15, 308.15, 308.15, 308.22, 308.35, 308.45,␣

(continues on
˓→308.85, 309.05, 311.65, 311.85, 311.85, 311.95, 312.25, 314.68, 314.85, 317.75, next page)
317.85,
˓→ 318.05, 318.15, 318.66, 320.35, 320.35, 320.45, 320.65, 322.55, 322.65, 322.85, 322.

˓→95, 322.95, 323.35, 323.55, 324.65, 324.75, 324.85, 324.85, 325.15, 327.05, 327.15,␣
3.1. Temperature Dependent Properties 29
˓→327.2, 327.25, 327.35, 328.22, 328.75, 328.85, 333.73, 338.95]
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(continued from previous page)

>>> Psats = [58.93, 94.4, 118.52, 797.1, 996.5, 1581.2, 2365, 3480, 3893, 5182, 6041,␣
˓→6853, 7442, 7935, 9290, 9639, 10983, 11283, 13014, 14775, 15559, 20364, 22883, 24478,␣

˓→24598, 25131, 25665, 25931, 25998, 26079, 26264, 29064, 29598, 30397, 30544, 30611,␣

˓→30784, 30851, 32636, 33931, 34864, 37637, 37824, 39330, 40130, 41063, 42396, 45996,␣

˓→46090, 46356, 45462, 46263, 46396, 47129, 47396, 52996, 52929, 53262, 53062, 53796,␣

˓→58169, 59328, 66395, 66461, 67461, 67661, 67424, 72927, 73127, 73061, 73927, 79127,␣

˓→79527, 80393, 79927, 80127, 81993, 80175, 85393, 85660, 85993, 86260, 86660, 92726,␣

˓→92992, 92992, 93126, 93326, 94366, 98325, 98592, 113737, 136626]

>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='Antoine',

˓→ do_statistics=True, multiple_tries=True, model_kwargs={'base': 10.0})

>>> res, stats['MAE']

({'A': 9.2515513342, 'B': 1230.099383065, 'C': -40.08076540233, 'base': 10.0}, 0.
˓→01059288655304)

The fitting function returns the regressed coefficients, and optionally some statistics. The mean absolute relative error
or “MAE” is often a good parameter for determining the goodness of fit; Antoine yielded an error of about 1%.
There are lots of methods available; Antoine was just used (the returned coefficients are in units of K and Pa with a base
of 10), but for comparison several more are as well. Note that some require the critical temperature and/or pressure.
>>> Tc, Pc = 508.1, 4700000.0
>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='Yaws_Psat
˓→', do_statistics=True, multiple_tries=True)

>>> res, stats['MAE']

({'A': 1650.7, 'B': -32673., 'C': -728.7, 'D': 1.1, 'E': -0.000609}, 0.0178)
>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='DIPPR101
˓→', do_statistics=True, multiple_tries=3)

>>> stats['MAE']
0.0106
>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='Wagner',␣
˓→do_statistics=True, multiple_tries=True, model_kwargs={'Tc': Tc, 'Pc': Pc})

>>> res, stats['MAE']

({'Tc': 508.1, 'Pc': 4700000.0, 'a': -15.7110, 'b': 23.63, 'c': -27.74, 'd': 25.152}, 0.
˓→0485)

>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='TRC_

˓→Antoine_extended', do_statistics=True, multiple_tries=True, model_kwargs={'Tc': Tc})

>>> res, stats['MAE']

({'Tc': 508.1, 'to': 67.0, 'A': 9.2515481, 'B': 1230.0976, 'C': -40.080954, 'n': 2.5, 'E
˓→': 333.0, 'F': -24950.0}, 0.01059)

A very common scenario is that some coefficients are desired to be fixed in the regression. This is supported with the
model_kwargs attribute. For example, in the above DIPPR101 case we can fix the E coefficient to 1 as follows:
>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='DIPPR101
˓→', do_statistics=True, multiple_tries=3, model_kwargs={'E': -1})

>>> res['E'], stats['MAE']

(-1, 0.01310)

Similarly, the feature is often used to set unneeded coefficients to zero In this case the TDE_PVExpansion function has
up to 8 parameters but only three are justified.
>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='TDE_
˓→PVExpansion', do_statistics=True, multiple_tries=True, model_kwargs={'a4': 0.0, 'a5':␣

˓→0.0, 'a6': 0.0, 'a7': 0.0, 'a8': 0})

(continues on next page)

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(continued from previous page)

>>> res, stats['MAE']
({'a4': 0.0, 'a5': 0.0, 'a6': 0.0, 'a7': 0.0, 'a8': 0, 'a1': 48.396547, 'a2': -4914.1260,
˓→ 'a3': -3.78894783}, 0.0131003)

Fitting coefficients is a complicated numerical problem. MINPACK’s lmfit implements Levenberg-Marquardt with a
number of tricks, and is used through SciPy in the fitting by default. Other minimization algorithms are supported, but
generally don’t do nearly as well. All minimization algorithms can only converge to a minima near points that they
evaluate, and the choice of initial guesses is quite important. For many methods, there are several hardcoded guesses.
By default, each of those guesses are evaluated and the minimization is initialized with the best guess. However,
for maximum accuracy, multiple_tries should be set to True, and all initial guesses are converged, and the best fit is
returned.
Initial guesses for parameters can also be provided. In the below example, the initial parameters from http://ddbonline.
ddbst.com/AntoineCalculation/AntoineCalculationCGI.exe for acetone are provided as initial guesses (converting them
to a Pa and K basis, from mmHg and deg C).

>>> from math import log10

>>> res, stats = TDependentProperty.fit_data_to_model(Ts=Ts, data=Psats, model='Antoine',
˓→ do_statistics=True, multiple_tries=True, guesses={'A': 7.6313 +log10(101325/760), 'B
˓→': 1566.69 , 'C': 273.419 -273.15}, model_kwargs={'base': 10.0})

In this case the initial guesses are good, but different parameters are still obtained by the fitting algorithm.
To speed up these calculations, an interface to numba is available. Simply set use_numba to True. Note that the first
regression per session may be slower as it has to compile the function.

3.1.13 Adding New Correlation Coefficient Methods From Data

In the following example, data for the molar volume of three phases of liquid oxygen are added, from Roder, H. M. “The
Molar Volume (Density) of Solid Oxygen in Equilibrium with Vapor.” Journal of Physical and Chemical Reference Data
7, no. 3 (1978): 949–58.
Each of the phases is treated as a different method. After fitting the data to linear and quadratic fits, the results are
plotted.

>>> Ts_alpha = [4.2, 10.0, 18.5, 20, 21, 22, 23.880]

>>> Vms_alpha = [20.75e-6, 20.75e-6, 20.75e-6, 20.75e-6, 20.75e-6, 20.78e-6, 20.82e-6]
>>> Ts_beta = [23.880, 24, 26, 28, 30, 32, 34, 36, 38, 40, 42, 43.801]
>>> Vms_beta = [20.95e-6, 20.95e-6, 21.02e-6, 21.08e-6, 21.16e-6, 21.24e-6, 21.33e-6, 21.
˓→42e-6, 21.52e-6, 21.63e-6, 21.75e-6, 21.87e-6]

>>> Ts_gamma = [42.801, 44.0, 46.0, 48.0, 50.0, 52.0, 54.0, 54.361]
>>> Vms_gamma = [23.05e-6, 23.06e-6, 23.18e-6, 23.30e-6, 23.43e-6, 23.55e-6, 23.67e-6,␣
˓→23.69e-6]

>>> obj = VolumeSolid(CASRN='7782-44-7')

>>> obj.fit_add_model(Ts=Ts_alpha, data=Vms_alpha, model='linear', name='alpha')
>>> obj.fit_add_model(Ts=Ts_beta, data=Vms_beta, model='quadratic', name='beta')
>>> obj.fit_add_model(Ts=Ts_gamma, data=Vms_gamma, model='quadratic', name='gamma')
>>> obj.plot_T_dependent_property(Tmin=4.2, Tmax=50)

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3.2 Temperature and Pressure Dependent Properties

The pressure dependent objects work much like the temperature dependent ones; in fact, they subclass
TDependentProperty. They have many new methods that require pressure as an input however. They work in two
parts: a low-pressure correlation component, and a high-pressure correlation component. The high-pressure compo-
nent usually but not always requires a low-pressure calculation to be performed first as its input.

3.2.1 Creating Objects

All arguments and information the property object requires must be provided in the constructor of the object. If a
piece of information is not provided, whichever methods require it will not be available for that object. Many pressure-
dependent property correlations are actually dependent on other properties being calculated first. A mapping of those
dependencies is as follows:
• Liquid molar volume: Depends on VaporPressure
• Gas viscosity: Depends on VolumeGas
• Liquid viscosity: Depends on VaporPressure
• Gas thermal conductivity: Depends on VolumeGas, HeatCapacityGas, ViscosityGas
The required input objects should be created first, and provided as an input to the dependent object:

>>> water_psat = VaporPressure(Tb=373.124, Tc=647.14, Pc=22048320.0, omega=0.344, CASRN=

˓→'7732-18-5')

>>> water_mu = ViscosityLiquid(CASRN="7732-18-5", MW=18.01528, Tm=273.15, Tc=647.14,␣

˓→Pc=22048320.0, Vc=5.6e-05, omega=0.344, method="DIPPR_PERRY_8E", Psat=water_psat,␣

˓→method_P="LUCAS")

Various data files will be searched to see if information such as DIPPR expression coefficients are available for the
compound during the initialization. This behavior can be avoided by setting the optional load_data argument to False.

3.2.2 Pressure-dependent Methods

The pressure and temperature dependent object selects a low-pressure and a high-pressure method automatically during
initialization. These method can be inspected with the method and method_P properties. If no low-pressure methods
are available, method will be None. If no high-pressure methods are available, method_P will be None. method and
method_P are also valid parameters when constructing the object, but if either of the methods specified is not available
an exception will be raised.

>>> water_mu.method, water_mu.method_P

('DIPPR_PERRY_8E', 'LUCAS')

All available low-pressure methods can be found by inspecting the all_methods attribute:

>>> water_mu.all_methods
{'COOLPROP', 'DIPPR_PERRY_8E', 'VISWANATH_NATARAJAN_3', 'VDI_PPDS', 'LETSOU_STIEL'}

All available high-pressure methods can be found by inspecting the all_methods_P attribute:

>>> water_mu.all_methods_P
{'COOLPROP', 'LUCAS'}

Changing the low-pressure method or the high-pressure method is as easy as setting a new value to the attribute:

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>>> water_mu.method = 'VDI_PPDS'

>>> water_mu.method
'VDI_PPDS'
>>> water_mu.method_P = 'COOLPROP'
>>> water_mu.method_P
'COOLPROP'

3.2.3 Calculating Properties

Calculation of the property at a specific temperature and pressure is as easy as calling the object which triggers the
__call__ method:

>>> water_mu.method = 'VDI_PPDS'

>>> water_mu.method_P = 'COOLPROP'
>>> water_mu(T=300.0, P=1e5)
0.000853742

This is actually a cached wrapper around the specific call, TP_dependent_property:

>>> water_mu.TP_dependent_property(300.0, P=1e5)

0.000853742

The caching of __call__ is quite basic - the previously specified temperature and pressure are stored, and if the new
T and P are the same as the previous T and P the previously calculated result is returned.
There is a lower-level interface for calculating properties with a specified method by name, calculate_P.
TP_dependent_property is a wrapper around calculate_P that includes validation of the result.

>>> water_mu.calculate_P(T=300.0, P=1e5, method='COOLPROP')

0.000853742
>>> water_mu.calculate_P(T=300.0, P=1e5, method='LUCAS')
0.000865292

The above examples all show using calculating the property with a pressure specified. The same
TDependentProperty methods are available too, so all the low-pressure calculation calls are also available.

>>> water_mu.calculate(T=300.0, method='VISWANATH_NATARAJAN_3')

0.000856467
>>> water_mu.T_dependent_property(T=400.0)
0.000217346

3.2.4 Limits and Extrapolation

The same temperature limits and low-pressure extrapolation methods are available as for TDependentProperty.

>>> water_mu.valid_methods(T=480)
['DIPPR_PERRY_8E', 'COOLPROP', 'VDI_PPDS', 'LETSOU_STIEL']
>>> water_mu.extrapolation
'linear'

To better understand what methods are available, the valid_methods_P method checks all available high-pressure
correlations against their temperature and pressure limits.

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thermo Documentation, Release 0.2.24

>>> water_mu.valid_methods_P(T=300, P=1e9)

['LUCAS', 'COOLPROP']
>>> water_mu.valid_methods_P(T=300, P=1e10)
['LUCAS']
>>> water_mu.valid_methods_P(T=900, P=1e6)
['LUCAS']

If the temperature and pressure are not provided, all available methods are returned; the returned value favors the
methods by the ranking defined in thermo, with the currently selected method as the first item.

>>> water_mu.valid_methods_P()
['LUCAS', 'COOLPROP']

3.2.5 Plotting

It is possible to compare the correlations graphically with the method plot_TP_dependent_property.

>>> water_mu.plot_TP_dependent_property(Tmin=400, Pmin=1e5, Pmax=1e8, methods_P=[

˓→'COOLPROP','LUCAS'], pts=15, only_valid=False)

liquid viscosity of 7732-18-5

0.00025
0.0002liquid viscosity, Pa*s
0.00015
0.0001
5e-05
1e+08
8e+07
400 6e+07
Pa

450 4e+07
re,

Temp500 550 2e+07

ssu

eratu
re, K 600 650
Pre

This can be a little confusing; but isotherms and isobars can be plotted as well, which are more straight forward. The
respective methods are plot_isotherm and plot_isobar:

>>> water_mu.plot_isotherm(T=350, Pmin=1e5, Pmax=1e7, pts=50)

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liquid viscosity of 7732-18-5

LUCAS
0.000378
0.000377
0.000376
liquid viscosity, Pa*s

0.000375
0.000374
0.000373
0.000372
0.000371

0.0 0.2 0.4 0.6 0.8 1.0

Pressure, Pa 1e7

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>>> water_mu.plot_isobar(P=1e7, Tmin=300, Tmax=600, pts=50)

liquid viscosity of 7732-18-5

LUCAS
0.0008
liquid viscosity, Pa*s

0.0006

0.0004

0.0002

300 350 400 450 500 550 600

Temperature, K

3.2.6 Calculating Conditions From Properties

The method is solve_property works only on the low-pressure correlations.

>>> water_mu.solve_property(1e-3)
294.0711641

3.2.7 Property Derivatives

Functionality for calculating the temperature derivative of the property is implemented

twice; as T_dependent_property_derivative using the low-pressure correlations, and as
TP_dependent_property_derivative_T using the high-pressure correlations that require pressure as an
input.

>>> water_mu.T_dependent_property_derivative(300)
-1.893961e-05
>>> water_mu.TP_dependent_property_derivative_T(300, P=1e7)
-1.927268e-05

The derivatives are numerical unless a special implementation has been added to the property’s
calculate_derivative_T and/or calculate_derivative method.

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Higher order derivatives are available as well with the order argument.

>>> water_mu.T_dependent_property_derivative(300.0, order=2)

5.923372e-07
>>> water_mu.TP_dependent_property_derivative_T(300.0, P=1e6, order=2)
-1.40946e-06

Functionality for calculating the pressure derivative of the property is also implemented as
TP_dependent_property_derivative_P:

>>> water_mu.TP_dependent_property_derivative_P(P=5e7, T=400)

4.27782809e-13

The derivatives are numerical unless a special implementation has been added to the property’s
calculate_derivative_P method.
Higher order derivatives are available as well with the order argument.

>>> water_mu.TP_dependent_property_derivative_P(P=5e7, T=400, order=2)

-1.1858461e-15

3.2.8 Property Integrals

The same functionality for integrating over a property as in temperature-dependent objects is available, but only for inte-
grating over temperature using low pressure correlations. No other use cases have been identified requiring integration
over high-pressure conditions, or integration over the pressure domain.

>>> water_mu.T_dependent_property_integral(300, 400) # Integrating over viscosity has no␣

˓→physical meaning

0.04243

3.2.9 Using Tabular Data

If there are experimentally available data for a property at high and low pressure, an interpolation table can be created
and used as follows. The CoolProp method is used to generate a small table, and is then added as a new method in the
example below.

>>> from thermo import *

>>> import numpy as np
>>> Ts = [300, 400, 500]
>>> Ps = [1e5, 1e6, 1e7]
>>> table = [[water_mu.calculate_P(T, P, "COOLPROP") for T in Ts] for P in Ps]
>>> water_mu.method_P
'LUCAS'
>>> water_mu.add_tabular_data_P(Ts, Ps, table)
>>> water_mu.method_P
'Tabular data series #0'
>>> water_mu(400, 1e7), water_mu.calculate_P(400, 1e7, "COOLPROP")
(0.000221166933349, 0.000221166933349)
>>> water_mu(450, 5e6), water_mu.calculate_P(450, 5e6, "COOLPROP")
(0.00011340, 0.00015423)

The more data points used, the closer a property will match.

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3.3 Mixture Properties

3.4 Notes

There is also the challenge that there is no clear criteria for distinguishing liquids from gases in supercritical mixtures.
If the same method is not used for liquids and gases, there will be a sudden discontinuity which can cause numerical
issues in modeling.

38 Chapter 3. Introduction to Property Objects

 CHAPTER

FOUR

INTRODUCTION TO CHEMICALCONSTANTSPACKAGE AND

PROPERTYCORRELATIONSPACKAGE

• ChemicalConstantsPackage Object
– Creating ChemicalConstantsPackage Objects
– Using ChemicalConstantsPackage Objects
– Creating Smaller ChemicalConstantsPackage Objects
– Adding or Replacing Constants
– Creating ChemicalConstantsPackage Objects from chemicals
– Storing and Loading ChemicalConstantsPackage Objects
• PropertyCorrelationsPackage

These two objects are designed to contain information needed by flash algorithms. In the first iteration of thermo,
data was automatically looked up in databases and there was no way to replace that data. Thermo now keeps data and
algorithms completely separate. This has also been very helpful to make unit tests that do not change their results.
There are five places to configure the flash and phase infrastructure:
• Constant data about chemicals, like melting point or boiling point or UNIFAC groups. This information needs
to be put into an immutable ChemicalConstantsPackage object.
• Temperature-dependent data, like Antoine coefficients, Tait pressure-dependent volume parameters, or
Laliberte electrolyte viscosity interaction parameters. These are stored in TDependentProperty,
TPDependentProperty, and MixtureProperty objects. More information about configuring those to pro-
vide the desired properties can be found in property objects tutorial; this tutorial assumes you have already con-
figured them as desired. These many objects are added to an PropertyCorrelationsPackage object before
being provided to the flash algorithms.
• Phase-specific parameters that are not general and depend on a specific phase configuration for meaning; such as
a volume translation coefficient or a binary interaction parameter. This information is provided when configuring
each Phase.
• Information about bulk mixing rules or bulk property calculation methods; these don’t have true thermodynamic
definitions, and are configurable in the BulkSettings object.
• Settings of the Flash object; ideally no configuration would be required there. In some cases it might be useful
to lower the tolerances or change an algorithm.
This tutorial covers the first two places, ChemicalConstantsPackage and PropertyCorrelationsPackage.

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4.1 ChemicalConstantsPackage Object

4.1.1 Creating ChemicalConstantsPackage Objects

A ChemicalConstantsPackage can be created by specifying the known constant values of each chemical. All values
are technically optional; the requirements of each Flash algorithm are different, but a minimum suggested amount is
names, CASs, MWs, Tcs, Pcs, omegas, Tbs, and atomss. The list of all accepted properties can be found here.
>>> from thermo import ChemicalConstantsPackage, PropertyCorrelationsPackage
>>> constants = ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165],␣
˓→names=['water', 'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.324, 0.

˓→331], Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14, 630.3, 616.2,␣

˓→617.0])

4.1.2 Using ChemicalConstantsPackage Objects

Once created, all properties, even missing ones, can be accessed as attributes using the same names as required by the
constructor:
>>> constants.MWs
[18.01528, 106.165, 106.165, 106.165]
>>> constants.Vml_STPs
[None, None, None, None]

It is the intention for these ChemicalConstantsPackage to be immutable. Python doesn’t easily allow this to be
enforced, but unexpected behavior will probably result if they are edited. If different properties are desired; create new
ChemicalConstantsPackage objects.
The __repr__ of the ChemicalConstantsPackage object returns a representation of the object that can be used to
reconstruct it:
>>> constants
ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165], names=['water', 'o-
˓→xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.324, 0.331], Pcs=[22048320.

˓→0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14, 630.3, 616.2, 617.0])

>>> hash(eval(constants.__repr__())) == hash(constants)

True

4.1.3 Creating Smaller ChemicalConstantsPackage Objects

It is possible to create a new, smaller ChemicalConstantsPackage with fewer components by using the subset
method, which accepts either indexes or slices and returns a new object:
>>> constants.subset([0, 1])
ChemicalConstantsPackage(MWs=[18.01528, 106.165], names=['water', 'o-xylene'], omegas=[0.
˓→344, 0.3118], Pcs=[22048320.0, 3732000.0], Tcs=[647.14, 630.3])

>>> constants.subset(slice(1,3))
ChemicalConstantsPackage(MWs=[106.165, 106.165], names=['o-xylene', 'p-xylene'],␣
˓→omegas=[0.3118, 0.324], Pcs=[3732000.0, 3511000.0], Tcs=[630.3, 616.2])

>>> constants.subset([0])
ChemicalConstantsPackage(MWs=[18.01528], names=['water'], omegas=[0.344], Pcs=[22048320.
˓→0], Tcs=[647.14])
(continues on next page)

40 Chapter 4. Introduction to ChemicalConstantsPackage and PropertyCorrelationsPackage

 thermo Documentation, Release 0.2.24

(continued from previous page)

It is also possible to reduce the number of properties set with the subset methods:

>>> constants.subset([1, 3], properties=('names', 'MWs'))

ChemicalConstantsPackage(MWs=[106.165, 106.165], names=['o-xylene', 'm-xylene'])

4.1.4 Adding or Replacing Constants

It is possible to create a new ChemicalConstantsPackage with added properties and/or replacing the old properties,
from an existing object. This is helpful if better values for select properties are known. The with_new_constants
method does this.

>>> constants.with_new_constants(Tcs=[650.0, 630.0, 620.0, 620.0], Tms=[20.0, 100.0, 50.

˓→0, 12.3])

ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165], names=['water', 'o-

˓→xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.324, 0.331], Pcs=[22048320.

˓→0, 3732000.0, 3511000.0, 3541000.0], Tcs=[650.0, 630.0, 620.0, 620.0], Tms=[20.0, 100.

˓→0, 50.0, 12.3])

4.1.5 Creating ChemicalConstantsPackage Objects from chemicals

A convenience method exists to load these constants from a different data files exists. Some values for all properties
are available; not all compounds have all properties.

>>> obj = ChemicalConstantsPackage.constants_from_IDs(['methanol', 'ethanol',

˓→'isopropanol'])

>>> obj.Tbs
[337.65, 351.39, 355.36]

When working with a fixed set of components, it may be a good idea to take this generated package, select only those
properties being used, convert it to a string, and then embed that new object in a program. This will remove the need
to load various data files, and if chemicals updates data files, different results won’t be obtained from your constants
package.

>>> small_obj = obj.subset(properties=('names', 'CASs', 'MWs', 'Tcs', 'Pcs', 'omegas',

˓→'Tbs', 'Tms', 'atomss'))

>>> small_obj
ChemicalConstantsPackage(atomss=[{'C': 1, 'H': 4, 'O': 1}, {'C': 2, 'H': 6, 'O': 1}, {'C
˓→': 3, 'H': 8, 'O': 1}], CASs=['67-56-1', '64-17-5', '67-63-0'], MWs=[32.04186, 46.

˓→06844, 60.09502], names=['methanol', 'ethanol', 'isopropanol'], omegas=[0.559, 0.635,␣

˓→0.665], Pcs=[8084000.0, 6137000.0, 4764000.0], Tbs=[337.65, 351.39, 355.36], Tcs=[512.

˓→5, 514.0, 508.3], Tms=[175.15, 159.05, 183.65])

Once the object is printed, the generated text can be copy/pasted as valid Python into a program:

>>> obj = ChemicalConstantsPackage(atomss=[{'C': 1, 'H': 4, 'O': 1}, {'C': 2, 'H': 6, 'O

˓→': 1}, {'C': 3, 'H': 8, 'O': 1}], CASs=['67-56-1', '64-17-5', '67-63-0'], MWs=[32.

˓→04186, 46.06844, 60.09502], names=['methanol', 'ethanol', 'isopropanol'], omegas=[0.

˓→5589999999999999, 0.635, 0.665], Pcs=[8084000.0, 6137000.0, 4764000.0], Tbs=[337.65,␣

˓→351.39, 355.36], Tcs=[512.5, 514.0, 508.3], Tms=[175.15, 159.05, 183.65])

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thermo Documentation, Release 0.2.24

Warning: chemicals is a project with a focus on collecting data and correlations from various sources. In no way is
it a project to critically evaluate these and provide recommendations. You are strongly encouraged to check values
from it and modify them if you want different values. If you believe there is a value which has a typographical error
please report it to the chemicals project. If data is missing or not as accuracte as you would like, and you know
of a better method or source, new methods and sources can be added to chemicals fairly easily once the data entry
is complete. It is not feasible to add individual components, so please submit a complete table of data from the
source.

4.1.6 Storing and Loading ChemicalConstantsPackage Objects

For larger applications with many components, it is not as feasible to convert the ChemicalConstantsPackage to a
string and embed it in a program. For that application, the object can be converted back and forth from JSON:

>>> obj = ChemicalConstantsPackage(MWs=[106.165, 106.165], names=['o-xylene', 'm-xylene

˓→'])

>>> constants = ChemicalConstantsPackage(MWs=[18.01528, 106.165], names=['water', 'm-

˓→xylene'])

>>> string = constants.as_json()

>>> new_constants = ChemicalConstantsPackage.from_json(string)
>>> hash(new_constants) == hash(constants)
True

4.2 PropertyCorrelationsPackage

42 Chapter 4. Introduction to ChemicalConstantsPackage and PropertyCorrelationsPackage

 CHAPTER

FIVE

INTRODUCTION TO PHASE AND FLASH CALCULATIONS

• Phase Objects
– Available Phases
– Serialization
– Hashing
• Flashes with Pure Compounds
– Vapor-Liquid Cubic Equation Of State Example
– Vapor-Liquid Steam Example

The framework for performing phase and flash calculations is designed around the following principles:
• Immutability
• Calculations are completely independent from any databases or lookups - every input must be provided as input
• Default to general-purpose algorithms that make no assumptions about specific systems
• Inclusion of separate flashes algorithms wherever faster algorithms can be used for specific cases
• Allow options to restart a flash from a nearby previously calculated result, with options to skip checking the
result for stability
• Use very tight tolerances on all calculations
• Expose all constants used by algorithms

5.1 Phase Objects

A phase is designed to have a single state at any time, and contain all the information needed to compute phase-specific
properties. Phases should always be initialized at a specific molar composition zs, T and P; and new phase objects at
different conditions should be created from the existing ones with the Phase.to method (a little faster than creating
them from scratch). That method also allows the new state to be set from any two of T, P, or V. When working in the
T and P domain only, the Phase.to_TP_zs method is a little faster.
Phases are designed to be able to calculate every thermodynamic property. T and P are always attributes of the phase,
but all other properties are functions that need to be called. Some examples of these properties are V, H, S, Cp, dP_dT,
d2P_dV2, fugacities, lnphis, dlnphis_dT, and dlnphis_dP.
If a system is already known to be single-phase, the phase framework can be used directly without performing flash
calculations. This may offer a speed boost in some applications.

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5.1.1 Available Phases

Although the underlying equations of state often don’t distinguish between liquid or vapor phase, it was convenient to
create separate phase objects designed to hold gas, liquid, and solid phases separately.
The following phases can represent both a liquid and a vapor state. Their class is not a true indication that their
properties are liquid or gas.
• Cubic equations of state - CEOSLiquid and CEOSGas
• IAPWS-95 Water and Steam - IAPWS95Liquid and IAPWS95Gas
• Wrapper objects for CoolProp’s Helmholtz EOSs - CoolPropLiquid and CoolPropGas
The following phase objects can only represent a gas phase:
• Ideal-gas law - IdealGas
• High-accuracy properties of dry air - DryAirLemmon
The following phase objects can only represent a liquid phase:
• Ideal-liquid and/or activity coefficient models - GibbsExcessLiquid

5.1.2 Serialization

All phase models offer a as_json method and a from_json to serialize the object state for transport over a network,
storing to disk, and passing data between processes.

>>> import json

>>> from scipy.constants import R
>>> from thermo import HeatCapacityGas, IdealGas, Phase
>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13, R*1.57e-09,
˓→ R*7e-08, R*-0.000261, R*3.539])), HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12,

˓→ R*-6e-09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21], HeatCapacityGases=HeatCapacityGases)

>>> json_stuff = json.dumps(phase.as_json())
>>> new_phase = Phase.from_json(json.loads(json_stuff))
>>> assert new_phase == phase

Other json libraries can be used besides the standard json library by design.
Storing and recreating objects with Python’s pickle.dumps library is also tested; this can be faster than using JSON
at the cost of being binary data.

5.1.3 Hashing

All models have a __hash__ method that can be used to compare different phases to see if they are absolutely identical
(including which values have been calculated already).
They also have a model_hash method that can be used to compare different phases to see if they have identical model
parameters.
They also have a state_hash method that can be used to compare different phases to see if they have identical tem-
perature, composition, and model parameters.

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 thermo Documentation, Release 0.2.24

5.2 Flashes with Pure Compounds

Pure components are really nice to work with because they have nice boundaries between each state, and the mole
fraction is always 1; there is no composition dependence. There is a separate flash interfaces for pure components.
These flashes are very mature and should be quite reliable.

5.2.1 Vapor-Liquid Cubic Equation Of State Example

The following example illustrates some of the types of flashes supported using the component methanol, the stated
critical properties, a heat capacity correlation from Poling et. al., and the Peng-Robinson equation of state.
Obtain a heat capacity object, and select a source:

>>> from thermo.heat_capacity import POLING_POLY

>>> CpObj = HeatCapacityGas(CASRN='67-56-1')
>>> CpObj.method = POLING_POLY
>>> CpObj.POLING_coefs # Show the coefficients
[4.714, -0.006986, 4.211e-05, -4.443e-08, 1.535e-11]
>>> HeatCapacityGases = [CpObj]

Create a ChemicalConstantsPackage object which holds constant properties of the object, using a minimum of
values:

>>> from thermo import ChemicalConstantsPackage, PropertyCorrelationsPackage, PRMIX,␣

˓→SRKMIX, CEOSLiquid, CEOSGas, FlashPureVLS

>>> constants = ChemicalConstantsPackage(Tcs=[512.5], Pcs=[8084000.0], omegas=[0.559],␣

˓→MWs=[32.04186], CASs=['67-56-1'])

Create a PropertyCorrelationsPackage object which holds temperature-dependent property objects, also setting
skip_missing to True so no database lookups are performed:

>>> correlations = PropertyCorrelationsPackage(constants,␣

˓→HeatCapacityGases=HeatCapacityGases, skip_missing=True)

Create liquid and gas cubic phase objects using the Peng-Robinson equation of state:

>>> eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

>>> liquid = CEOSLiquid(PRMIX, HeatCapacityGases=HeatCapacityGases, eos_kwargs=eos_
˓→kwargs)

>>> gas = CEOSGas(PRMIX, HeatCapacityGases=HeatCapacityGases, eos_kwargs=eos_kwargs)

Create the Flash object FlashPureVLS for pure components:

>>> flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

Do a T-P flash:

>>> res = flasher.flash(T=300, P=1e5)

>>> res.phase, res.liquid0
('L', CEOSLiquid(eos_class=PRMIX, eos_kwargs={"Tcs": [512.5], "Pcs": [8084000.0], "omegas
˓→": [0.559]}, HeatCapacityGases=[HeatCapacityGas(CASRN="67-56-1", extrapolation="linear

˓→", method="POLING_POLY")], T=300.0, P=100000.0, zs=[1.0]))

Do a temperature and vapor-fraction flash:

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>>> res = flasher.flash(T=300, VF=.3)

Do a pressure and vapor-fraction flash:

>>> res = flasher.flash(P=1e5, VF=.5)

Do a pressure and enthalpy flash:

>>> res = flasher.flash(P=1e5, H=100)

Do a pressure and entropy flash:

>>> res = flasher.flash(P=1e5, S=30)

Do a temperature and entropy flash:

>>> res = flasher.flash(T=400.0, S=30)

Do a temperature and enthalpy flash:

>>> res = flasher.flash(T=400.0, H=1000)

Do a volume and internal energy flash:

>>> res = flasher.flash(V=1e-4, U=1000)

As you can see, the interface is convenient and supports most types of flashes. In fact, the algorithms are generic; any
of H, S, U, and can be combined with any combination of T, P, and V. Although most of the flashes shown above except
TS and TH are usually well behaved, depending on the EOS combination there may be multiple solutions. No real
guarantees can be made about which solution will be returned in those cases.
Flashes with two of H, S, and U are not implemented at present.
It is not necessary to use the same phase model for liquid and gas phases; the below example shows a flash switching
the gas phase model to SRK.

>>> SRK_gas = CEOSGas(SRKMIX, HeatCapacityGases=HeatCapacityGases, eos_kwargs=eos_kwargs)

>>> flasher_inconsistent = FlashPureVLS(constants, correlations, gas=SRK_gas,␣
˓→liquids=[liquid], solids=[])

>>> res = flasher_inconsistent.flash(T=400.0, VF=1)

Choosing to use an inconsistent model will slow down many calculations as more checks are required; and some flashes
may have issues with discontinuities in some conditions, and simply a lack of solution in other conditions.

5.2.2 Vapor-Liquid Steam Example

The IAPWS-95 standard is implemented and available for easy use:

>>> from thermo import FlashPureVLS, IAPWS95Liquid, IAPWS95Gas, iapws_constants, iapws_

˓→correlations

>>> liquid = IAPWS95Liquid(T=300, P=1e5, zs=[1])

>>> gas = IAPWS95Gas(T=300, P=1e5, zs=[1])
>>> flasher = FlashPureVLS(iapws_constants, iapws_correlations, gas, [liquid], [])
>>> PT = flasher.flash(T=800.0, P=1e7)
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(continued from previous page)

>>> PT.rho_mass()
29.1071839176
>>> print(flasher.flash(T=600, VF=.5))
<EquilibriumState, T=600.0000, P=12344824.3572, zs=[1.0], betas=[0.5, 0.5], phases=[
˓→<IAPWS95Gas, T=600 K, P=1.23448e+07 Pa>, <IAPWS95Liquid, T=600 K, P=1.23448e+07 Pa>]>

>>> print(flasher.flash(T=600.0, H=50802))

<EquilibriumState, T=600.0000, P=10000469.1288, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=600 K, P=1.00005e+07 Pa>]>

>>> print(flasher.flash(P=1e7, S=104.))

<EquilibriumState, T=599.6790, P=10000000.0000, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=599.679 K, P=1e+07 Pa>]>

>>> print(flasher.flash(V=.00061, U=55850))

<EquilibriumState, T=800.5922, P=10144789.0899, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=800.592 K, P=1.01448e+07 Pa>]>

Not all flash calculations have been fully optimized, but the basic flashes are quite fast.

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 CHAPTER

SIX

DETAILS OF GIBBSEXCESSLIQUID PHASE MODEL

There are lots of options that get called “ideal”. The GibbsExcessLiquid object implements many of them, which means
the configuration is complicated and the defaults may not act as expected.

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 CHAPTER

SEVEN

API REFERENCE

7.1 Activity Coefficients (thermo.activity)

This module contains a base class GibbsExcess for handling activity coefficient based models. The design is for a
sub-class to provide the minimum possible number of derivatives of Gibbs energy, and for this base class to provide
the rest of the methods. An ideal-liquid class with no excess Gibbs energy IdealSolution is also available.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Base Class
• Ideal Liquid Class
• Notes
– References

7.1.1 Base Class

class thermo.activity.GibbsExcess
Bases: object
Class for representing an activity coefficient model. While these are typically presented as tools to compute
activity coefficients, in truth they are excess Gibbs energy models and activity coefficients are just one derived
aspect of them.
This class does not implement any activity coefficient models itself; it must be subclassed by another model. All
properties are derived with the CAS SymPy, not relying on any derivations previously published, and checked
numerically for consistency.
Different subclasses have different parameter requirements for initialization; IdealSolution is available as a
simplest model with activity coefficients of 1 to show what needs to be implemented in subclasses. It is also
intended subclasses implement the method to_T_xs, which creates a new object at the specified temperature and
composition but with the same parameters.
These objects are intended to lazy-calculate properties as much as possible, and for the temperature and compo-
sition of an object to be immutable.
Attributes
N
T
scalar

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xs

Methods

CpE() Calculate and return the first temperature derivative

of excess enthalpy of a liquid phase using an activity
coefficient model.
HE() Calculate and return the excess entropy of a liquid
phase using an activity coefficient model.
SE() Calculates the excess entropy of a liquid phase using
an activity coefficient model.
as_json() Method to create a JSON-friendly representation of
the Gibbs Excess model which can be stored, and
reloaded later.
d2GE_dTdns() Calculate and return the mole number derivative of
the first temperature derivative of excess Gibbs en-
ergy of a liquid phase using an activity coefficient
model.
d2nGE_dTdns() Calculate and return the partial mole number deriva-
tive of the first temperature derivative of excess Gibbs
energy of a liquid phase using an activity coefficient
model.
d2nGE_dninjs() Calculate and return the second partial mole number
derivative of excess Gibbs energy of a liquid phase
using an activity coefficient model.
dGE_dns() Calculate and return the mole number derivative of
excess Gibbs energy of a liquid phase using an activ-
ity coefficient model.
dHE_dT() Calculate and return the first temperature derivative
of excess enthalpy of a liquid phase using an activity
coefficient model.
dHE_dns() Calculate and return the mole number derivative of
excess enthalpy of a liquid phase using an activity co-
efficient model.
dHE_dxs() Calculate and return the mole fraction derivative of
excess enthalpy of a liquid phase using an activity co-
efficient model.
dSE_dT() Calculate and return the first temperature derivative
of excess entropy of a liquid phase using an activity
coefficient model.
dSE_dns() Calculate and return the mole number derivative of
excess entropy of a liquid phase using an activity co-
efficient model.
dSE_dxs() Calculate and return the mole fraction derivative of
excess entropy of a liquid phase using an activity co-
efficient model.
dgammas_dT() Calculate and return the temperature derivatives of
activity coefficients of a liquid phase using an activity
coefficient model.
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Table 1 – continued from previous page

dgammas_dns() Calculate and return the mole number derivative of
activity coefficients of a liquid phase using an activity
coefficient model.
dnGE_dns() Calculate and return the partial mole number deriva-
tive of excess Gibbs energy of a liquid phase using an
activity coefficient model.
dnHE_dns() Calculate and return the partial mole number deriva-
tive of excess enthalpy of a liquid phase using an ac-
tivity coefficient model.
dnSE_dns() Calculate and return the partial mole number deriva-
tive of excess entropy of a liquid phase using an ac-
tivity coefficient model.
from_json(json_repr) Method to create a Gibbs Excess model from a JSON-
friendly serialization of another Gibbs Excess model.
gammas() Calculate and return the activity coefficients of a liq-
uid phase using an activity coefficient model.
gammas_infinite_dilution() Calculate and return the infinite dilution activity co-
efficients of each component.
model_hash () Basic method to calculate a hash of the non-state
parts of the model This is useful for comparing to
models to determine if they are the same, i.e. in a
VLL flash it is important to know if both liquids have
the same model.
state_hash () Basic method to calculate a hash of the state of the
model and its model parameters.

CpE()
Calculate and return the first temperature derivative of excess enthalpy of a liquid phase using an activity
coefficient model.
𝜕ℎ𝐸 𝜕 2 𝑔𝐸
= −𝑇
𝜕𝑇 𝜕𝑇 2
Returns
dHE_dT [float] First temperature derivative of excess enthalpy of the liquid phase, [J/mol/K]
HE()
Calculate and return the excess entropy of a liquid phase using an activity coefficient model.

𝜕𝑔 𝐸
ℎ𝐸 = −𝑇 + 𝑔𝐸
𝜕𝑇
Returns
HE [float] Excess enthalpy of the liquid phase, [J/mol]
N
SE()
Calculates the excess entropy of a liquid phase using an activity coefficient model.

ℎ𝐸 − 𝑔 𝐸
𝑠𝐸 =
𝑇
Returns
SE [float] Excess entropy of the liquid phase, [J/mol/K]

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Notes

Note also the relationship of the expressions for partial excess entropy:
(︂ )︂
𝜕 ln 𝛾𝑖
𝑆𝑖𝐸 = −𝑅 𝑇 + ln 𝛾𝑖
𝜕𝑇

T
__eq__(other)
Return self==value.
__hash__()
Method to calculate and return a hash representing the exact state of the object. This includes T, xs, the
model class, and which values have already been calculated.
Returns
hash [int] Hash of the object, [-]
__repr__()
Method to create a string representation of the state of the model. Included is T, xs, and all constants
necessary to create the model. This can be passed into exec to re-create the model. Note that parsing
strings like this can be slow.
Returns
repr [str] String representation of the object, [-]

Examples

>>> IdealSolution(T=300.0, xs=[.1, .2, .3, .4])

IdealSolution(T=300.0, xs=[.1, .2, .3, .4])

as_json()
Method to create a JSON-friendly representation of the Gibbs Excess model which can be stored, and
reloaded later.
Returns
json_repr [dict] JSON-friendly representation, [-]

Examples

>>> import json

>>> model = IdealSolution(T=300.0, xs=[.1, .2, .3, .4])
>>> json_view = model.as_json()
>>> json_str = json.dumps(json_view)
>>> assert type(json_str) is str
>>> model_copy = IdealSolution.from_json(json.loads(json_str))
>>> assert model_copy == model

d2GE_dTdns()
Calculate and return the mole number derivative of the first temperature derivative of excess Gibbs energy
of a liquid phase using an activity coefficient model.
𝜕 2 𝐺𝐸
𝜕𝑛𝑖 𝜕𝑇

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Returns
d2GE_dTdns [list[float]] First mole number derivative of the temperature derivative of ex-
cess Gibbs entropy of the liquid phase, [J/(mol^2*K)]
d2nGE_dTdns()
Calculate and return the partial mole number derivative of the first temperature derivative of excess Gibbs
energy of a liquid phase using an activity coefficient model.

𝜕 2 𝑛𝐺𝐸
𝜕𝑛𝑖 𝜕𝑇
Returns
d2nGE_dTdns [list[float]] First partial mole number derivative of the temperature derivative
of excess Gibbs entropy of the liquid phase, [J/(mol*K)]
d2nGE_dninjs()
Calculate and return the second partial mole number derivative of excess Gibbs energy of a liquid phase
using an activity coefficient model.

𝜕 2 𝑛𝐺𝐸
𝜕𝑛𝑖 𝜕𝑛𝑖
Returns
d2nGE_dninjs [list[list[float]]] Second partial mole number derivative of excess Gibbs en-
ergy of a liquid phase, [J/(mol^2)]
dGE_dns()
Calculate and return the mole number derivative of excess Gibbs energy of a liquid phase using an activity
coefficient model.
𝜕𝐺𝐸
𝜕𝑛𝑖
Returns
dGE_dns [list[float]] First mole number derivative of excess Gibbs entropy of the liquid
phase, [J/(mol^2*K)]
dHE_dT()
Calculate and return the first temperature derivative of excess enthalpy of a liquid phase using an activity
coefficient model.
𝜕ℎ𝐸 𝜕 2 𝑔𝐸
= −𝑇
𝜕𝑇 𝜕𝑇 2
Returns
dHE_dT [float] First temperature derivative of excess enthalpy of the liquid phase, [J/mol/K]
dHE_dns()
Calculate and return the mole number derivative of excess enthalpy of a liquid phase using an activity
coefficient model.
𝜕ℎ𝐸
𝜕𝑛𝑖
Returns
dHE_dns [list[float]] First mole number derivative of excess enthalpy of the liquid phase,
[J/mol^2]

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dHE_dxs()
Calculate and return the mole fraction derivative of excess enthalpy of a liquid phase using an activity
coefficient model.
𝜕ℎ𝐸 𝜕 2 𝑔𝐸 𝜕𝑔 𝐸
= −𝑇 +
𝜕𝑥𝑖 𝜕𝑇 𝜕𝑥𝑖 𝜕𝑥𝑖
Returns
dHE_dxs [list[float]] First mole fraction derivative of excess enthalpy of the liquid phase,
[J/mol]
dSE_dT()
Calculate and return the first temperature derivative of excess entropy of a liquid phase using an activity
coefficient model.
𝜕𝑠𝐸 1 −𝜕𝑔 𝐸 𝜕ℎ𝐸
(︂ )︂
(𝐺 + 𝐻)
= + −
𝜕𝑇 𝑇 𝜕𝑇 𝜕𝑇 𝑇
Returns
dSE_dT [float] First temperature derivative of excess entropy of the liquid phase, [J/mol/K]
dSE_dns()
Calculate and return the mole number derivative of excess entropy of a liquid phase using an activity coef-
ficient model.
𝜕𝑆 𝐸
𝜕𝑛𝑖
Returns
dSE_dns [list[float]] First mole number derivative of excess entropy of the liquid phase,
[J/(mol^2*K)]
dSE_dxs()
Calculate and return the mole fraction derivative of excess entropy of a liquid phase using an activity
coefficient model.
𝜕𝑆 𝐸 1 𝜕ℎ𝐸 𝜕𝑔 𝐸 𝜕 2 𝑔𝐸
(︂ )︂
= − =−
𝜕𝑥𝑖 𝑇 𝜕𝑥𝑖 𝜕𝑥𝑖 𝜕𝑥𝑖 𝜕𝑇
Returns
dSE_dxs [list[float]] First mole fraction derivative of excess entropy of the liquid phase,
[J/(mol*K)]
dgammas_dT()
Calculate and return the temperature derivatives of activity coefficients of a liquid phase using an activity
coefficient model.
𝜕𝑛𝑖 𝐺𝐸
(︃ 𝜕 2 𝑛𝐺𝐸 )︃ (︃ 𝜕𝑛 𝐺𝐸 )︃
𝑖
𝜕𝛾𝑖 𝜕𝑇 𝜕𝑛𝑖 𝜕𝑛𝑖 𝜕𝑛𝑖
= − exp
𝜕𝑇 𝑅𝑇 𝑅𝑇 2 𝑅𝑇

Returns
dgammas_dT [list[float]] Temperature derivatives of activity coefficients, [1/K]
dgammas_dns()
Calculate and return the mole number derivative of activity coefficients of a liquid phase using an activity
coefficient model.
⎛ 2 𝐸 ⎞
𝜕 𝐺
𝜕𝛾𝑖 𝜕𝑥 𝜕𝑥
= 𝛾𝑖 ⎝ 𝑖 𝑗 ⎠
𝜕𝑛𝑖 𝑅𝑇

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Returns
dgammas_dns [list[list[float]]] Mole number derivatives of activity coefficients, [1/mol]
dnGE_dns()
Calculate and return the partial mole number derivative of excess Gibbs energy of a liquid phase using an
activity coefficient model.

𝜕𝑛𝐺𝐸
𝜕𝑛𝑖
Returns
dnGE_dns [list[float]] First partial mole number derivative of excess Gibbs entropy of the
liquid phase, [J/(mol)]
dnHE_dns()
Calculate and return the partial mole number derivative of excess enthalpy of a liquid phase using an activity
coefficient model.
𝜕𝑛ℎ𝐸
𝜕𝑛𝑖
Returns
dnHE_dns [list[float]] First partial mole number derivative of excess enthalpy of the liquid
phase, [J/mol]
dnSE_dns()
Calculate and return the partial mole number derivative of excess entropy of a liquid phase using an activity
coefficient model.
𝜕𝑛𝑆 𝐸
𝜕𝑛𝑖
Returns
dnSE_dns [list[float]] First partial mole number derivative of excess entropy of the liquid
phase, [J/(mol*K)]
classmethod from_json(json_repr)
Method to create a Gibbs Excess model from a JSON-friendly serialization of another Gibbs Excess model.
Parameters
json_repr [dict] JSON-friendly representation, [-]
Returns
model [GibbsExcess] Newly created object from the json serialization, [-]

Notes

It is important that the input string be in the same format as that created by GibbsExcess.as_json.

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Examples

>>> model = IdealSolution(T=300.0, xs=[.1, .2, .3, .4])

>>> json_view = model.as_json()
>>> new_model = IdealSolution.from_json(json_view)
>>> assert model == new_model

gammas()
Calculate and return the activity coefficients of a liquid phase using an activity coefficient model.
(︃ 𝜕𝑛 𝐺𝐸 )︃
𝑖
𝜕𝑛𝑖
𝛾𝑖 = exp
𝑅𝑇

Returns
gammas [list[float]] Activity coefficients, [-]
gammas_infinite_dilution()
Calculate and return the infinite dilution activity coefficients of each component.
Returns
gammas_infinite [list[float]] Infinite dilution activity coefficients, [-]

Notes

The algorithm is as follows. For each component, set its composition to zero. Normalize the remaining
compositions to 1. Create a new object with that composition, and calculate the activity coefficient of the
component whose concentration was set to zero.
model_hash()
Basic method to calculate a hash of the non-state parts of the model This is useful for comparing to models
to determine if they are the same, i.e. in a VLL flash it is important to know if both liquids have the same
model.
Note that the hashes should only be compared on the same system running in the same process!
Returns
model_hash [int] Hash of the object’s model parameters, [-]
scalar
state_hash()
Basic method to calculate a hash of the state of the model and its model parameters.
Note that the hashes should only be compared on the same system running in the same process!
Returns
state_hash [int] Hash of the object’s model parameters and state, [-]
xs

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7.1.2 Ideal Liquid Class

class thermo.activity.IdealSolution(T=None, xs=None)

Bases: thermo.activity.GibbsExcess
Class for representing an ideal liquid, with no excess gibbs energy and thus activity coefficients of 1.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

Examples

>>> model = IdealSolution(T=300.0, xs=[.1, .2, .3, .4])

>>> model.GE()
0.0
>>> model.gammas()
[1.0, 1.0, 1.0, 1.0]
>>> model.dgammas_dT()
[0.0, 0.0, 0.0, 0.0]

Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

Methods

GE() Calculate and return the excess Gibbs energy of a liq-

uid phase using an activity coefficient model.
d2GE_dT2() Calculate and return the second temperature deriva-
tive of excess Gibbs energy of a liquid phase using an
activity coefficient model.
d2GE_dTdxs() Calculate and return the temperature derivative of
mole fraction derivatives of excess Gibbs energy of
an ideal liquid.
d2GE_dxixjs() Calculate and return the second mole fraction deriva-
tives of excess Gibbs energy of an ideal liquid.
d3GE_dT3() Calculate and return the third temperature derivative
of excess Gibbs energy of a liquid phase using an ac-
tivity coefficient model.
d3GE_dxixjxks() Calculate and return the third mole fraction deriva-
tives of excess Gibbs energy of an ideal liquid.
dGE_dT() Calculate and return the temperature derivative of ex-
cess Gibbs energy of a liquid phase using an activity
coefficient model.
dGE_dxs() Calculate and return the mole fraction derivatives of
excess Gibbs energy of an ideal liquid.
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to_T_xs(T, xs) Method to construct a new IdealSolution instance
at temperature T, and mole fractions xs with the same
parameters as the existing object.

GE()
Calculate and return the excess Gibbs energy of a liquid phase using an activity coefficient model.

𝑔𝐸 = 0

Returns
GE [float] Excess Gibbs energy of an ideal liquid, [J/mol]
d2GE_dT2()
Calculate and return the second temperature derivative of excess Gibbs energy of a liquid phase using an
activity coefficient model.

𝜕 2 𝑔𝐸
=0
𝜕𝑇 2
Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy of an ideal liquid,
[J/(mol*K^2)]
d2GE_dTdxs()
Calculate and return the temperature derivative of mole fraction derivatives of excess Gibbs energy of an
ideal liquid.

𝜕 2 𝑔𝐸
=0
𝜕𝑥𝑖 𝜕𝑇
Returns
d2GE_dTdxs [list[float]] Temperature derivative of mole fraction derivatives of excess
Gibbs energy of an ideal liquid, [J/(mol*K)]
d2GE_dxixjs()
Calculate and return the second mole fraction derivatives of excess Gibbs energy of an ideal liquid.

𝜕 2 𝑔𝐸
=0
𝜕𝑥𝑖 𝜕𝑥𝑗

Returns
d2GE_dxixjs [list[list[float]]] Second mole fraction derivatives of excess Gibbs energy of
an ideal liquid, [J/mol]
d3GE_dT3()
Calculate and return the third temperature derivative of excess Gibbs energy of a liquid phase using an
activity coefficient model.

𝜕 3 𝑔𝐸
=0
𝜕𝑇 3
Returns
d3GE_dT3 [float] Third temperature derivative of excess Gibbs energy of an ideal liquid,
[J/(mol*K^3)]

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d3GE_dxixjxks()
Calculate and return the third mole fraction derivatives of excess Gibbs energy of an ideal liquid.

𝜕 3 𝑔𝐸
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘

Returns
d3GE_dxixjxks [list[list[list[float]]]] Third mole fraction derivatives of excess Gibbs energy
of an ideal liquid, [J/mol]
dGE_dT()
Calculate and return the temperature derivative of excess Gibbs energy of a liquid phase using an activity
coefficient model.
𝜕𝑔 𝐸
=0
𝜕𝑇
Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy of an ideal liquid,
[J/(mol*K)]
dGE_dxs()
Calculate and return the mole fraction derivatives of excess Gibbs energy of an ideal liquid.

𝜕𝑔 𝐸
=0
𝜕𝑥𝑖
Returns
dGE_dxs [list[float]] Mole fraction derivatives of excess Gibbs energy of an ideal liquid,
[J/mol]
to_T_xs(T, xs)
Method to construct a new IdealSolution instance at temperature T, and mole fractions xs with the same
parameters as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [IdealSolution] New IdealSolution object at the specified conditions [-]

Examples

>>> p = IdealSolution(T=300.0, xs=[.1, .2, .3, .4])

>>> p.to_T_xs(T=500.0, xs=[.25, .25, .25, .25])
IdealSolution(T=500.0, xs=[0.25, 0.25, 0.25, 0.25])

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7.1.3 Notes

Excellent references for working with activity coefficient models are [1] and [2].

References

7.2 Bulk Phases (thermo.bulk)

This module contains a phase wrapper for obtaining properties of a pseudo-phase made of multiple other phases. This
is useful in the context of multiple liquid phases; or multiple solid phases; or looking at all the phases together.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Bulk Class
• Bulk Settings Class

7.2.1 Bulk Class

class thermo.bulk.Bulk(T, P, zs, phases, phase_fractions, phase_bulk=None)

Bases: thermo.phases.phase.Phase
Class to encapsulate multiple Phase objects and provide a unified interface for obtaining properties from a group
of phases.
This class exists for three purposes:
• Providing a common interface for obtaining properties like Cp - whether there is one phase or 100, calling
Cp on the bulk will retrieve that value.
• Retrieving “bulk” properties that do make sense to be calculated for a combination of phases together.
• Allowing configurable estimations of non-bulk properties like isothermal compressibility or speed of sound
for the group of phases together.

Parameters
T [float] Temperature of the bulk, [K]
P [float] Pressure of the bulk, [Pa]
zs [list[float]] Mole fractions of the bulk, [-]
phases [list[Phase]] Phase objects, [-]
phase_fractions [list[float]] Molar fractions of each phase, [-]
phase_bulk [str, optional] None to represent a bulk of all present phases; ‘l’ to represent a bulk
of only liquid phases; s to represent a bulk of only solid phases, [-]

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Notes

Please think carefully when retrieving a property of the bulk. If there are two liquid phases in a bulk, and a single
viscosity value is retrieved, can that be used directly for a single phase pressure drop calculation? Not with any
theoretical consistency, that’s for sure.
Attributes
beta Phase fraction of the bulk phase.
betas_mass Method to calculate and return the mass fraction of all of the phases in the bulk.
betas_volume Method to calculate and return the volume fraction of all of the phases in the
bulk.

Methods

Cp() Method to calculate and return the constant-

temperature and constant phase-fraction heat
capacity of the bulk phase.
Cp_ideal_gas() Method to calculate and return the ideal-gas heat ca-
pacity of the phase.
H() Method to calculate and return the constant-
temperature and constant phase-fraction enthalpy of
the bulk phase.
H_ideal_gas() Method to calculate and return the ideal-gas enthalpy
of the phase.
H_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
enthalpy of the bulk phase.
Joule_Thomson() Method to calculate and return the Joule-Thomson
coefficient of the bulk according to the selected cal-
culation methodology.
MW() Method to calculate and return the molecular weight
of the bulk phase.
Pmc() Method to calculate and return the mechanical criti-
cal pressure of the phase.
S() Method to calculate and return the constant-
temperature and constant phase-fraction entropy of
the bulk phase.
S_ideal_gas() Method to calculate and return the ideal-gas entropy
of the phase.
S_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
entropy of the bulk phase.
Tmc() Method to calculate and return the mechanical criti-
cal temperature of the phase.
V() Method to calculate and return the molar volume of
the bulk phase.
V_iter([force]) Method to calculate and return the molar volume of
the bulk phase, with precision suitable for a TV cal-
culation to calculate a matching pressure.
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Vmc() Method to calculate and return the mechanical criti-
cal volume of the phase.
Zmc() Method to calculate and return the mechanical criti-
cal compressibility of the phase.
d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the bulk according to
the selected calculation methodology.
d2P_dT2_frozen() Method to calculate and return the second constant-
volume derivative of pressure with respect to temper-
ature of the bulk phase, at constant phase fractions
and phase compositions.
d2P_dTdV() Method to calculate and return the second deriva-
tive of pressure with respect to temperature and vol-
ume of the bulk according to the selected calculation
methodology.
d2P_dTdV_frozen() Method to calculate and return the second derivative
of pressure with respect to volume and temperature of
the bulk phase, at constant phase fractions and phase
compositions.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
d2P_dV2_frozen() Method to calculate and return the constant-
temperature second derivative of pressure with
respect to volume of the bulk phase, at constant
phase fractions and phase compositions.
dA_dP() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dT() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dG_dP() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
dG_dT() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dT_frozen() Method to calculate and return the constant-volume
derivative of pressure with respect to temperature of
the bulk phase, at constant phase fractions and phase
compositions.
dP_dV() Method to calculate and return the first volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dV_frozen() Method to calculate and return the constant-
temperature derivative of pressure with respect to
volume of the bulk phase, at constant phase fractions
and phase compositions.
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dU_dP() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dT() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
isobaric_expansion() Method to calculate and return the isobatic expansion
coefficient of the bulk according to the selected cal-
culation methodology.
k() Calculate and return the thermal conductivity
of the bulk according to the selected thermal
conductivity settings in BulkSettings, the set-
tings in ThermalConductivityGasMixture
and ThermalConductivityLiquidMixture,
and the configured pure-component set-
tings in ThermalConductivityGas and
ThermalConductivityLiquid.
kappa() Method to calculate and return the isothermal com-
pressibility of the bulk according to the selected cal-
culation methodology.
mu() Calculate and return the viscosity of the
bulk according to the selected viscos-
ity settings in BulkSettings, the set-
tings in ViscosityGasMixture and
ViscosityLiquidMixture, and the config-
ured pure-component settings in ViscosityGas
and ViscosityLiquid.
sigma() Calculate and return the surface tension of the
bulk according to the selected surface ten-
sion settings in BulkSettings, the settings in
SurfaceTensionMixture and the configured
pure-component settings in SurfaceTension.
speed_of_sound() Method to calculate and return the molar speed of
sound of the bulk according to the selected calcula-
tion methodology.

Cp()
Method to calculate and return the constant-temperature and constant phase-fraction heat capacity of the
bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐶𝑝 = 𝐶𝑝,𝑖 𝛽𝑖
𝑖

Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
Cp_ideal_gas()
Method to calculate and return the ideal-gas heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑝𝑖𝑔 = 𝑧𝑖 𝐶𝑝,𝑖
𝑖

Returns
Cp [float] Ideal gas heat capacity, [J/(mol*K)]

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H()
Method to calculate and return the constant-temperature and constant phase-fraction enthalpy of the bulk
phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐻= 𝐻𝑖 𝛽𝑖
𝑖

Returns
H [float] Molar enthalpy, [J/(mol)]
H_ideal_gas()
Method to calculate and return the ideal-gas enthalpy of the phase.
∑︁
𝐻 𝑖𝑔 = 𝑧𝑖 𝐻𝑖𝑖𝑔
𝑖

Returns
H [float] Ideal gas enthalpy, [J/(mol)]
H_reactive()
Method to calculate and return the constant-temperature and constant phase-fraction reactive enthalpy of
the bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐻reactive = 𝐻reactive,𝑖 𝛽𝑖
𝑖

Returns
H_reactive [float] Reactive molar enthalpy, [J/(mol)]
Joule_Thomson()
Method to calculate and return the Joule-Thomson coefficient of the bulk according to the selected calcu-
lation methodology.
(︂ )︂
𝜕𝑇
𝜇𝐽𝑇 =
𝜕𝑃 𝐻

Returns
mu_JT [float] Joule-Thomson coefficient [K/Pa]
MW()
Method to calculate and return the molecular weight of the bulk phase. This is a phase-fraction weighted
calculation.
𝑝
∑︁
MW = MW𝑖 𝛽𝑖
𝑖

Returns
MW [float] Molecular weight, [g/mol]
Pmc()
Method to calculate and return the mechanical critical pressure of the phase.
Returns
Pmc [float] Mechanical critical pressure, [Pa]

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S()
Method to calculate and return the constant-temperature and constant phase-fraction entropy of the bulk
phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝑆= 𝑆𝑖 𝛽𝑖
𝑖

Returns
S [float] Molar entropy, [J/(mol*K)]
S_ideal_gas()
Method to calculate and return the ideal-gas entropy of the phase.
(︂ )︂
𝑖𝑔
∑︁ 𝑖𝑔 𝑃 ∑︁
𝑆 = 𝑧𝑖 𝑆𝑖 − 𝑅 ln −𝑅 𝑧𝑖 ln(𝑧𝑖 )
𝑖
𝑃𝑟𝑒𝑓 𝑖

Returns
S [float] Ideal gas molar entropy, [J/(mol*K)]
S_reactive()
Method to calculate and return the constant-temperature and constant phase-fraction reactive entropy of the
bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝑆reactive = 𝑆reactive,𝑖 𝛽𝑖
𝑖

Returns
S_reactive [float] Reactive molar entropy, [J/(mol*K)]
Tmc()
Method to calculate and return the mechanical critical temperature of the phase.
Returns
Tmc [float] Mechanical critical temperature, [K]
V()
Method to calculate and return the molar volume of the bulk phase. This is a phase-fraction weighted
calculation.
𝑝
∑︁
𝑉 = 𝑉𝑖 𝛽𝑖
𝑖

Returns
V [float] Molar volume, [m^3/mol]
V_iter(force=False)
Method to calculate and return the molar volume of the bulk phase, with precision suitable for a TV calcu-
lation to calculate a matching pressure. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝑉 = 𝑉𝑖 𝛽𝑖
𝑖

Returns
V [float or mpf] Molar volume, [m^3/mol]

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Vmc()
Method to calculate and return the mechanical critical volume of the phase.
Returns
Vmc [float] Mechanical critical volume, [m^3/mol]
Zmc()
Method to calculate and return the mechanical critical compressibility of the phase.
Returns
Zmc [float] Mechanical critical compressibility, [-]
property beta
Phase fraction of the bulk phase. Should always be 1 when representing all phases of a flash; but can be
less than one if representing multiple solids or liquids as a single phase in a larger mixture.
Returns
beta [float] Phase fraction of bulk, [-]
property betas_mass
Method to calculate and return the mass fraction of all of the phases in the bulk.
Returns
betas_mass [list[float]] Mass phase fractions of all the phases in the bulk object, ordered
vapor, liquid, then solid, [-]
property betas_volume
Method to calculate and return the volume fraction of all of the phases in the bulk.
Returns
betas_volume [list[float]] Volume phase fractions of all the phases in the bulk, ordered vapor,
liquid, then solid , [-]
d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the bulk according to the
selected calculation methodology.
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dT2_frozen()
Method to calculate and return the second constant-volume derivative of pressure with respect to tempera-
ture of the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction
weighted calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑇 2 𝑉,𝛽,𝑧𝑠 𝑖
𝜕𝑇 2 𝑖,𝑉𝑖 ,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dT2_frozen [float] Frozen constant-volume second derivative of pressure with respect
to temperature of the bulk phase, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the bulk according to the selected calculation methodology.
Returns

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d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]

d2P_dTdV_frozen()
Method to calculate and return the second derivative of pressure with respect to volume and temperature of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted
calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑉 𝜕𝑇 𝛽,𝑧𝑠 𝑖
𝜕𝑉 𝜕𝑇 𝑖,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dTdV_frozen [float] Frozen second derivative of pressure with respect to volume and
temperature of the bulk phase, [Pa*mol^2/m^6]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the bulk according to the selected
calculation methodology.
Returns
d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]
d2P_dV2_frozen()
Method to calculate and return the constant-temperature second derivative of pressure with respect to vol-
ume of the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction
weighted calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑉 2 𝑇,𝛽,𝑧𝑠 𝑖
𝜕𝑉 2 𝑖,𝑇,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dV2_frozen [float] Frozen constant-temperature second derivative of pressure with re-
spect to volume of the bulk phase, [Pa*mol^2/m^6]
dA_dP()
Method to calculate and return the constant-temperature pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dA_dP [float] Constant-temperature pressure derivative of Helmholtz energy, [J/(mol*Pa)]
dA_dT()
Method to calculate and return the constant-pressure temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dA_dT [float] Constant-pressure temperature derivative of Helmholtz energy, [J/(mol*K)]
dG_dP()
Method to calculate and return the constant-temperature pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

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Returns
dG_dP [float] Constant-temperature pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dT()
Method to calculate and return the constant-pressure temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃
Returns
dG_dT [float] Constant-pressure temperature derivative of Gibbs free energy, [J/(mol*K)]
dP_dT()
Method to calculate and return the first temperature derivative of pressure of the bulk according to the
selected calculation methodology.
Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]
dP_dT_frozen()
Method to calculate and return the constant-volume derivative of pressure with respect to temperature of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted
calculation.
(︂ )︂ phases
𝜕𝑃 ∑︁ (︂ 𝜕𝑃 )︂
= 𝛽𝑖
𝜕𝑇 𝑉,𝛽,𝑧𝑠 𝑖
𝜕𝑇 𝑖,𝑉𝑖 ,𝛽𝑖 ,𝑧𝑠𝑖

Returns
dP_dT_frozen [float] Frozen constant-volume derivative of pressure with respect to temper-
ature of the bulk phase, [Pa/K]
dP_dV()
Method to calculate and return the first volume derivative of pressure of the bulk according to the selected
calculation methodology.
Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dP_dV_frozen()
Method to calculate and return the constant-temperature derivative of pressure with respect to volume of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted
calculation.
(︂ )︂ phases
𝜕𝑃 ∑︁ (︂ 𝜕𝑃 )︂
= 𝛽𝑖
𝜕𝑉 𝑇,𝛽,𝑧𝑠 𝑖
𝜕𝑉 𝑖,𝑇,𝛽𝑖 ,𝑧𝑠𝑖

Returns
dP_dV_frozen [float] Frozen constant-temperature derivative of pressure with respect to
volume of the bulk phase, [Pa*mol/m^3]
dU_dP()
Method to calculate and return the constant-temperature pressure derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 −𝑉 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇
Returns

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dU_dP [float] Constant-temperature pressure derivative of internal energy, [J/(mol*Pa)]

dU_dT()
Method to calculate and return the constant-pressure temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 +
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dU_dT [float] Constant-pressure temperature derivative of internal energy, [J/(mol*K)]
isobaric_expansion()
Method to calculate and return the isobatic expansion coefficient of the bulk according to the selected
calculation methodology.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Returns
beta [float] Isobaric coefficient of a thermal expansion, [1/K]
k()
Calculate and return the thermal conductivity of the bulk according to the selected thermal
conductivity settings in BulkSettings, the settings in ThermalConductivityGasMixture
and ThermalConductivityLiquidMixture, and the configured pure-component settings in
ThermalConductivityGas and ThermalConductivityLiquid.
Returns
k [float] Thermal Conductivity of bulk phase calculated with mixing rules, [Pa*s]
kappa()
Method to calculate and return the isothermal compressibility of the bulk according to the selected calcu-
lation methodology.
(︂ )︂
1 𝜕𝑉
𝜅=−
𝑉 𝜕𝑃 𝑇

Returns
kappa [float] Isothermal coefficient of compressibility, [1/Pa]
mu()
Calculate and return the viscosity of the bulk according to the selected viscosity settings in BulkSettings,
the settings in ViscosityGasMixture and ViscosityLiquidMixture, and the configured pure-
component settings in ViscosityGas and ViscosityLiquid.
Returns
mu [float] Viscosity of bulk phase calculated with mixing rules, [Pa*s]
sigma()
Calculate and return the surface tension of the bulk according to the selected surface tension settings in
BulkSettings, the settings in SurfaceTensionMixture and the configured pure-component settings in
SurfaceTension.
Returns
sigma [float] Surface tension of bulk phase calculated with mixing rules, [N/m]

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Notes

A value is only returned if all phases in the bulk are liquids; this property is for a liquid-ideal gas calculation,
not the interfacial tension between two liquid phases.
speed_of_sound()
Method to calculate and return the molar speed of sound of the bulk according to the selected calculation
methodology.
[︂ (︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝜕𝑉 𝑇 𝐶𝑣

A similar expression based on molar density is:

[︂(︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤=
𝜕𝜌 𝑇 𝐶𝑣

Returns
w [float] Speed of sound for a real gas, [m*kg^0.5/(s*mol^0.5)]

7.2.2 Bulk Settings Class

class thermo.bulk.BulkSettings(dP_dT='MOLE_WEIGHTED', dP_dV='MOLE_WEIGHTED',

d2P_dV2='MOLE_WEIGHTED', d2P_dT2='MOLE_WEIGHTED',
d2P_dTdV='MOLE_WEIGHTED',
mu_LL='LOG_PROP_MASS_WEIGHTED', mu_LL_power_exponent=0.4,
mu_VL='McAdams', mu_VL_power_exponent=0.4,
k_LL='MASS_WEIGHTED', k_LL_power_exponent=0.4,
k_VL='MASS_WEIGHTED', k_VL_power_exponent=0.4,
sigma_LL='MASS_WEIGHTED', sigma_LL_power_exponent=0.4,
T_liquid_volume_ref=298.15, T_normal=273.15, P_normal=101325.0,
T_standard=288.15, P_standard=101325.0, T_gas_ref=288.15,
P_gas_ref=101325.0, speed_of_sound='MOLE_WEIGHTED',
kappa='MOLE_WEIGHTED', isobaric_expansion='MOLE_WEIGHTED',
Joule_Thomson='MOLE_WEIGHTED', VL_ID='PIP',
VL_ID_settings=None, S_ID='d2P_dVdT', S_ID_settings=None,
solid_sort_method='prop', liquid_sort_method='prop',
liquid_sort_cmps=[], solid_sort_cmps=[], liquid_sort_cmps_neg=[],
solid_sort_cmps_neg=[], liquid_sort_prop='DENSITY_MASS',
solid_sort_prop='DENSITY_MASS', phase_sort_higher_first=True,
water_sort='water not special', equilibrium_perturbation=1e-07)
Bases: object
Class containing configuration methods for determining how properties of a Bulk phase made of different phases
are handled. All parameters are also attributes.
Parameters
dP_dT [str, optional] The method used to calculate the constant-volume temperature derivative
of pressure of the bulk. One of DP_DT_METHODS, [-]
dP_dV [str, optional] The method used to calculate the constant-temperature volume derivative
of pressure of the bulk. One of DP_DV_METHODS, [-]
d2P_dV2 [str, optional] The method used to calculate the second constant-temperature volume
derivative of pressure of the bulk. One of D2P_DV2_METHODS, [-]

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d2P_dT2 [str, optional] The method used to calculate the second constant-volume temperature
derivative of pressure of the bulk. One of D2P_DT2_METHODS, [-]
d2P_dTdV [str, optional] The method used to calculate the temperature and volume derivative
of pressure of the bulk. One of D2P_DTDV_METHODS, [-]
T_liquid_volume_ref [float, optional] Liquid molar volume reference temperature; if this
is 298.15 K exactly, the molar volumes in Vml_STPs will be used, and if it is
288.7055555555555 K exactly, Vml_60Fs will be used, and otherwise the molar liquid vol-
umes will be obtained from the temperature-dependent correlations specified, [K]
T_gas_ref [float, optional] Reference temperature to use for the calculation of ideal-gas molar
volume and flow rate, [K]
P_gas_ref [float, optional] Reference pressure to use for the calculation of ideal-gas molar vol-
ume and flow rate, [Pa]
T_normal [float, optional] “Normal” gas reference temperature for the calculation of ideal-gas
molar volume in the “normal” reference state; default 273.15 K (0 C) according to [1], [K]
P_normal [float, optional] “Normal” gas reference pressure for the calculation of ideal-gas mo-
lar volume in the “normal” reference state; default 101325 Pa (1 atm) according to [1], [Pa]
T_standard [float, optional] “Standard” gas reference temperature for the calculation of ideal-
gas molar volume in the “standard” reference state; default 288.15 K (15° C) according to
[2]; 288.7055555555555 is also often used (60° F), [K]
P_standard [float, optional] “Standard” gas reference pressure for the calculation of ideal-gas
molar volume in the “standard” reference state; default 101325 Pa (1 atm) according to [2],
[Pa]
mu_LL [str, optional] Mixing rule for multiple liquid phase liquid viscosity calculations; see
MU_LL_METHODS for available options, [-]
mu_LL_power_exponent [float, optional] Liquid-liquid viscosity power-law mixing parame-
ter, used only when a power law mixing rule is selected, [-]
mu_VL [str, optional] Mixing rule for vapor-liquid viscosity calculations; see MU_VL_METHODS
for available options, [-]
mu_VL_power_exponent [float, optional] Vapor-liquid viscosity power-law mixing parameter,
used only when a power law mixing rule is selected, [-]
k_LL [str, optional] Mixing rule for multiple liquid phase liquid thermal conductivity calcula-
tions; see K_LL_METHODS for available options, [-]
k_LL_power_exponent [float, optional] Liquid-liquid thermal conductivity power-law mixing
parameter, used only when a power law mixing rule is selected, [-]
k_VL [str, optional] Mixing rule for vapor-liquid thermal conductivity calculations; see
K_VL_METHODS for available options, [-]
k_VL_power_exponent [float, optional] Vapor-liquid thermal conductivity power-law mixing
parameter, used only when a power law mixing rule is selected, [-]
sigma_LL [str, optional] Mixing rule for multiple liquid phase, air-liquid surface tension calcu-
lations; see SIGMA_LL_METHODS for available options, [-]
sigma_LL_power_exponent [float, optional] Air-liquid Liquid-liquid surface tension power-
law mixing parameter, used only when a power law mixing rule is selected, [-]
equilibrium_perturbation [float, optional] The relative perturbation to use when calculating
equilibrium derivatives numerically; for example if this is 1e-3 and T is the perturbation

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variable and the statis is 500 K, the perturbation calculation temperature will be 500.5 K,
[various]
isobaric_expansion [str, optional] Mixing rule for multiphase isobaric expansion calculations;
see BETA_METHODS for available options, [-]
speed_of_sound [str, optional] Mixing rule for multiphase speed of sound calculations; see
SPEED_OF_SOUND_METHODS for available options, [-]
kappa [str, optional] Mixing rule for multiphase kappa calculations; see KAPPA_METHODS for
available options, [-]
Joule_Thomson [str, optional] Mixing rule for multiphase Joule-Thomson calculations; see
JT_METHODS for available options, [-]

Notes

The linear mixing rules “MOLE_WEIGHTED”, “MASS_WEIGHTED”, and “VOLUME_WEIGHTED” have

the following formula, with 𝛽 representing molar, mass, or volume phase fraction:
(︃𝑝ℎ𝑎𝑠𝑒𝑠 )︃
∑︁
bulk property = 𝛽𝑖 property
𝑖

The power mixing rules “POWER_PROP_MOLE_WEIGHTED”, “POWER_PROP_MASS_WEIGHTED”, and

“POWER_PROP_VOLUME_WEIGHTED” have the following formula, with 𝛽 representing molar, mass, or
volume phase fraction:
(︃𝑝ℎ𝑎𝑠𝑒𝑠 )︃1/exponent
exponent
∑︁
bulk property = 𝛽𝑖 property
𝑖

The logarithmic mixing rules “LOG_PROP_MOLE_WEIGHTED”, “LOG_PROP_MASS_WEIGHTED”, and

“LOG_PROP_VOLUME_WEIGHTED” have the following formula, with 𝛽 representing molar, mass, or volume
phase fraction:
(︃𝑝ℎ𝑎𝑠𝑒𝑠 )︃
∑︁
bulk property = exp 𝛽𝑖 ln(property )
𝑖

The mixing rule “MINIMUM_PHASE_PROP” selects the lowest phase value of the property, always. The
mixing rule “MAXIMUM_PHASE_PROP” selects the highest phase value of the property, always.
The mixing rule “AS_ONE_LIQUID” calculates a property using the bulk composition but applied to the liquid
model only. The mixing rule “AS_ONE_GAS” calculates a property using the bulk composition but applied to
the gas model only.
The mixing rule “FROM_DERIVATIVE_SETTINGS” is used to indicate that the property depends on other
configurable properties; and when this is the specified option, those configurations will be used in the calculation
of this property.
The mixing rule “EQUILIBRIUM_DERIVATIVE” performs derivative calculations on flashes themselves. This
is quite slow in comparison to other methods.

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References

[1], [2]

Methods

as_json

as_json()

thermo.bulk.DP_DT_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',

'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'EQUILIBRIUM_DERIVATIVE', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented calculation methods for the DP_DT bulk setting
thermo.bulk.DP_DV_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'EQUILIBRIUM_DERIVATIVE', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented calculation methods for the DP_DV bulk setting
thermo.bulk.D2P_DV2_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented calculation methods for the D2P_DV2 bulk setting
thermo.bulk.D2P_DT2_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented calculation methods for the D2P_DT2 bulk setting
thermo.bulk.D2P_DTDV_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented calculation methods for the D2P_DTDV bulk setting
thermo.bulk.MU_LL_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'AS_ONE_LIQUID', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'POWER_PROP_MOLE_WEIGHTED', 'POWER_PROP_MASS_WEIGHTED',
'POWER_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented mixing rules for the MU_LL setting
thermo.bulk.MU_VL_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'AS_ONE_LIQUID', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'POWER_PROP_MOLE_WEIGHTED', 'POWER_PROP_MASS_WEIGHTED',
'POWER_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP', 'AS_ONE_GAS',
'Beattie Whalley', 'McAdams', 'Cicchitti', 'Lin Kwok', 'Fourar Bories', 'Duckler']
List of all valid and implemented mixing rules for the MU_VL setting
thermo.bulk.K_LL_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'AS_ONE_LIQUID', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'POWER_PROP_MOLE_WEIGHTED', 'POWER_PROP_MASS_WEIGHTED',
'POWER_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented mixing rules for the K_LL setting

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thermo.bulk.K_VL_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',

'AS_ONE_LIQUID', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'POWER_PROP_MOLE_WEIGHTED', 'POWER_PROP_MASS_WEIGHTED',
'POWER_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP', 'AS_ONE_GAS']
List of all valid and implemented mixing rules for the K_VL setting
thermo.bulk.SIGMA_LL_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'AS_ONE_LIQUID', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'POWER_PROP_MOLE_WEIGHTED', 'POWER_PROP_MASS_WEIGHTED',
'POWER_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP']
List of all valid and implemented mixing rules for the SIGMA_LL setting
thermo.bulk.BETA_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP', 'EQUILIBRIUM_DERIVATIVE',
'FROM_DERIVATIVE_SETTINGS']
List of all valid and implemented calculation methods for the isothermal_compressibility bulk setting
thermo.bulk.SPEED_OF_SOUND_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED',
'VOLUME_WEIGHTED', 'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED',
'LOG_PROP_VOLUME_WEIGHTED', 'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP',
'FROM_DERIVATIVE_SETTINGS', 'EQUILIBRIUM_DERIVATIVE', 'FIROOZABADI_PAN']
List of all valid and implemented calculation methods for the speed_of_sound bulk setting
thermo.bulk.KAPPA_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP', 'EQUILIBRIUM_DERIVATIVE',
'FROM_DERIVATIVE_SETTINGS']
List of all valid and implemented calculation methods for the kappa bulk setting
thermo.bulk.JT_METHODS = ['MOLE_WEIGHTED', 'MASS_WEIGHTED', 'VOLUME_WEIGHTED',
'LOG_PROP_MOLE_WEIGHTED', 'LOG_PROP_MASS_WEIGHTED', 'LOG_PROP_VOLUME_WEIGHTED',
'MINIMUM_PHASE_PROP', 'MAXIMUM_PHASE_PROP', 'EQUILIBRIUM_DERIVATIVE',
'FROM_DERIVATIVE_SETTINGS']
List of all valid and implemented calculation methods for the JT bulk setting

7.3 Legacy Chemicals (thermo.chemical)

class thermo.chemical.Chemical(ID, T=298.15, P=101325, autocalc=True)

Bases: object
Creates a Chemical object which contains basic information such as molecular weight and the structure of the
species, as well as thermodynamic and transport properties as a function of temperature and pressure.
Parameters
ID [str]
One of the following [-]:
• Name, in IUPAC form or common form or a synonym registered in PubChem
• InChI name, prefixed by ‘InChI=1S/’ or ‘InChI=1/’
• InChI key, prefixed by ‘InChIKey=’
• PubChem CID, prefixed by ‘PubChem=’
• SMILES (prefix with ‘SMILES=’ to ensure smiles parsing)

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• CAS number
T [float, optional] Temperature of the chemical (default 298.15 K), [K]
P [float, optional] Pressure of the chemical (default 101325 Pa) [Pa]

Notes

Warning: The Chemical class is not designed for high-performance or the ability to use different thermo-
dynamic models. It is especially limited in its multiphase support and the ability to solve with specifications
other than temperature and pressure. It is impossible to change constant properties such as a compound’s
critical temperature in this interface.
It is recommended to switch over to the thermo.flash interface which solves those problems and is better
positioned to grow. That interface also requires users to be responsible for their chemical constants and pure
component correlations; while default values can easily be loaded for most compounds, the user is ultimately
responsible for them.

Examples

Creating chemical objects:

>>> Chemical('hexane')
<Chemical [hexane], T=298.15 K, P=101325 Pa>

>>> Chemical('CCCCCCCC', T=500, P=1E7)

<Chemical [octane], T=500.00 K, P=10000000 Pa>

>>> Chemical('7440-36-0', P=1000)

<Chemical [antimony], T=298.15 K, P=1000 Pa>

Getting basic properties:

>>> N2 = Chemical('Nitrogen')
>>> N2.Tm, N2.Tb, N2.Tc # melting, boiling, and critical points [K]
(63.15, 77.355, 126.2)
>>> N2.Pt, N2.Pc # sublimation and critical pressure [Pa]
(12526.9697368421, 3394387.5)
>>> N2.CAS, N2.formula, N2.InChI, N2.smiles, N2.atoms # CAS number, formula, InChI␣
˓→string, smiles string, dictionary of atomic elements and their count

('7727-37-9', 'N2', 'N2/c1-2', 'N#N', {'N': 2})

Changing the T/P of the chemical, and gettign temperature-dependent properties:

>>> N2.Cp, N2.rho, N2.mu # Heat capacity [J/kg/K], density [kg/m^3], viscosity␣
˓→[Pa*s]

(1039., 1.14, 1.78e-05)

>>> N2.calculate(T=65, P=1E6) # set it to a liquid at 65 K and 1 MPa
>>> N2.phase
'l'
>>> N2.Cp, N2.rho, N2.mu # properties are now of the liquid phase
(2002., 861., 0.000285)

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Molar units are also available for properties:

>>> N2.Cpm, N2.Vm, N2.Hvapm # heat capacity [J/mol/K], molar volume [m^3/mol],␣
˓→enthalpy of vaporization [J/mol]

(56., 3.25e-05, 5982.)

A great deal of properties are available; for a complete list look at the attributes list.

>>> N2.alpha, N2.JT # thermal diffusivity [m^2/s], Joule-Thompson coefficient [K/Pa]

(9.87e-08, -4.0e-07)

>>> N2.isentropic_exponent, N2.isobaric_expansion

(1.4, 0.0047)

For pure species, the phase is easily identified, allowing for properties to be obtained without needing to specify
the phase. However, the properties are also available in the hypothetical gas phase (when under the boiling point)
and in the hypothetical liquid phase (when above the boiling point) as these properties are needed to evaluate
mixture properties. Specify the phase of a property to be retrieved by appending ‘l’ or ‘g’ or ‘s’ to the property.

>>> C50 = Chemical('pentacontane')

>>> C50.rhog, C50.Cpg, C50.kg, C50.mug

(4.241646701894199, 1126.5533755283168, 0.00941385692301755, 6.973325939594919e-06)

Temperature dependent properties are calculated by objects which provide many useful features related to the
properties. To determine the temperature at which nitrogen has a saturation pressure of 1 MPa:

>>> N2.VaporPressure.solve_property(1E6)
103.73528598652341

To compute an integral of the ideal-gas heat capacity of nitrogen to determine the enthalpy required for a given
change in temperature. Note the thermodynamic objects calculate values in molar units always.

>>> N2.HeatCapacityGas.T_dependent_property_integral(100, 120) # J/mol/K

582.0121860897898

Derivatives of properties can be calculated as well, as may be needed by for example heat transfer calculations:

>>> N2.SurfaceTension.T_dependent_property_derivative(77)
-0.00022695346296730534

If a property is needed at multiple temperatures or pressures, it is faster to use the object directly to perform the
calculation rather than setting the conditions for the chemical.

>>> [N2.VaporPressure(T) for T in range(80, 120, 10)]

[136979.4840843189, 360712.5746603142, 778846.276691705, 1466996.7208525643]

These objects are also how the methods by which the properties are calculated can be changed. To see the
available methods for a property:

>>> N2.VaporPressure.all_methods
set(['VDI_PPDS', 'BOILING_CRITICAL', 'WAGNER_MCGARRY', 'AMBROSE_WALTON', 'COOLPROP',
˓→ 'LEE_KESLER_PSAT', 'EOS', 'ANTOINE_POLING', 'SANJARI', 'DIPPR_PERRY_8E', 'Edalat

˓→', 'WAGNER_POLING'])

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To specify the method which should be used for calculations of a property. In the example below, the Lee-kesler
correlation for vapor pressure is specified.

>>> N2.calculate(80)
>>> N2.Psat
136979.4840843189
>>> N2.VaporPressure.method = 'LEE_KESLER_PSAT'
>>> N2.Psat
134987.76815364443

For memory reduction, these objects are shared by all chemicals which are the same; new instances will use the
same specified methods.

>>> N2_2 = Chemical('nitrogen')

>>> N2_2.VaporPressure.user_methods
['LEE_KESLER_PSAT']

To disable this behavior, set thermo.chemical.caching to False.

>>> import thermo

>>> thermo.chemical.caching = False
>>> N2_3 = Chemical('nitrogen')
>>> N2_3.VaporPressure.user_methods
[]

Properties may also be plotted via these objects:

>>> N2.VaporPressure.plot_T_dependent_property()
>>> N2.VolumeLiquid.plot_isotherm(T=77, Pmin=1E5, Pmax=1E7)
>>> N2.VolumeLiquid.plot_isobar(P=1E6, Tmin=66, Tmax=120)
>>> N2.VolumeLiquid.plot_TP_dependent_property(Tmin=60, Tmax=100, Pmin=1E5,␣
˓→Pmax=1E7)

Attributes
T [float] Temperature of the chemical, [K]
P [float] Pressure of the chemical, [Pa]
phase [str] Phase of the chemical; one of ‘s’, ‘l’, ‘g’, or ‘l/g’.
ID [str] User specified string by which the chemical’s CAS was looked up.
CAS [str] The CAS number of the chemical.
PubChem [int] PubChem Compound identifier (CID) of the chemical; all chemicals are sourced
from their database. Chemicals can be looked at online at https://pubchem.ncbi.nlm.nih.gov.
MW [float] Molecular weight of the compound, [g/mol]
formula [str] Molecular formula of the compound.
atoms [dict] dictionary of counts of individual atoms, indexed by symbol with proper capital-
ization, [-]
similarity_variable [float] Similarity variable, see chemicals.elements.
similarity_variable for the definition, [mol/g]
smiles [str] Simplified molecular-input line-entry system representation of the compound.

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InChI [str] IUPAC International Chemical Identifier of the compound.

InChI_Key [str] 25-character hash of the compound’s InChI.
IUPAC_name [str] Preferred IUPAC name for a compound.
synonyms [list of strings] All synonyms for the compound found in PubChem, sorted by popu-
larity.
Tm [float] Melting temperature [K]
Tb [float] Boiling temperature [K]
Tc [float] Critical temperature [K]
Pc [float] Critical pressure [Pa]
Vc [float] Critical volume [m^3/mol]
Zc [float] Critical compressibility [-]
rhoc [float] Critical density [kg/m^3]
rhocm [float] Critical molar density [mol/m^3]
omega [float] Acentric factor [-]
StielPolar [float] Stiel Polar factor, see chemicals.acentric.Stiel_polar_factor for the
definition [-]
Tt [float] Triple temperature, [K]
Pt [float] Triple pressure, [Pa]
Hfus [float] Enthalpy of fusion [J/kg]
Hfusm [float] Molar enthalpy of fusion [J/mol]
Hsub [float] Enthalpy of sublimation [J/kg]
Hsubm [float] Molar enthalpy of sublimation [J/mol]
Hfm [float] Standard state molar enthalpy of formation, [J/mol]
Hf [float] Standard enthalpy of formation in a mass basis, [J/kg]
Hfgm [float] Ideal-gas molar enthalpy of formation, [J/mol]
Hfg [float] Ideal-gas enthalpy of formation in a mass basis, [J/kg]
Hcm [float] Molar higher heat of combustion [J/mol]
Hc [float] Higher Heat of combustion [J/kg]
Hcm_lower [float] Molar lower heat of combustion [J/mol]
Hc_lower [float] Lower Heat of combustion [J/kg]
S0m [float] Standard state absolute molar entropy of the chemical, [J/mol/K]
S0 [float] Standard state absolute entropy of the chemical, [J/kg/K]
S0gm [float] Absolute molar entropy in an ideal gas state of the chemical, [J/mol/K]
S0g [float] Absolute mass entropy in an ideal gas state of the chemical, [J/kg/K]
Gfm [float] Standard state molar change of Gibbs energy of formation [J/mol]
Gf [float] Standard state change of Gibbs energy of formation [J/kg]
Gfgm [float] Ideal-gas molar change of Gibbs energy of formation [J/mol]

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Gfg [float] Ideal-gas change of Gibbs energy of formation [J/kg]

Sfm [float] Standard state molar change of entropy of formation, [J/mol/K]
Sf [float] Standard state change of entropy of formation, [J/kg/K]
Sfgm [float] Ideal-gas molar change of entropy of formation, [J/mol/K]
Sfg [float] Ideal-gas change of entropy of formation, [J/kg/K]
Hcgm [float] Higher molar heat of combustion of the chemical in the ideal gas state, [J/mol]
Hcg [float] Higher heat of combustion of the chemical in the ideal gas state, [J/kg]
Hcgm_lower [float] Lower molar heat of combustion of the chemical in the ideal gas state,
[J/mol]
Hcg_lower [float] Lower heat of combustion of the chemical in the ideal gas state, [J/kg]
Tflash [float] Flash point of the chemical, [K]
Tautoignition [float] Autoignition point of the chemical, [K]
LFL [float] Lower flammability limit of the gas in an atmosphere at STP, mole fraction [-]
UFL [float] Upper flammability limit of the gas in an atmosphere at STP, mole fraction [-]
TWA [tuple[quantity, unit]] Time-Weighted Average limit on worker exposure to dangerous
chemicals.
STEL [tuple[quantity, unit]] Short-term Exposure limit on worker exposure to dangerous chem-
icals.
Ceiling [tuple[quantity, unit]] Ceiling limits on worker exposure to dangerous chemicals.
Skin [bool] Whether or not a chemical can be absorbed through the skin.
Carcinogen [str or dict] Carcinogen status information.
dipole [float] Dipole moment in debye, [3.33564095198e-30 ampere*second^2]
Stockmayer [float] Lennard-Jones depth of potential-energy minimum over k, [K]
molecular_diameter [float] Lennard-Jones molecular diameter, [angstrom]
GWP [float] Global warming potential (default 100-year outlook) (impact/mass chemi-
cal)/(impact/mass CO2), [-]
ODP [float] Ozone Depletion potential (impact/mass chemical)/(impact/mass CFC-11), [-]
logP [float] Octanol-water partition coefficient, [-]
legal_status [str or dict] Dictionary of legal status indicators for the chemical.
economic_status [list] Dictionary of economic status indicators for the chemical.
RI [float] Refractive Index on the Na D line, [-]
RIT [float] Temperature at which refractive index reading was made
conductivity [float] Electrical conductivity of the fluid, [S/m]
conductivityT [float] Temperature at which conductivity measurement was made
VaporPressure [object] Instance of thermo.vapor_pressure.VaporPressure, with data
and methods loaded for the chemical; performs the actual calculations of vapor pressure
of the chemical.

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EnthalpyVaporization [object] Instance of thermo.phase_change.

EnthalpyVaporization, with data and methods loaded for the chemical; performs
the actual calculations of molar enthalpy of vaporization of the chemical.
VolumeSolid [object] Instance of thermo.volume.VolumeSolid, with data and methods
loaded for the chemical; performs the actual calculations of molar volume of the solid phase
of the chemical.
VolumeLiquid [object] Instance of thermo.volume.VolumeLiquid, with data and methods
loaded for the chemical; performs the actual calculations of molar volume of the liquid phase
of the chemical.
VolumeGas [object] Instance of thermo.volume.VolumeGas, with data and methods loaded
for the chemical; performs the actual calculations of molar volume of the gas phase of the
chemical.
HeatCapacitySolid [object] Instance of thermo.heat_capacity.HeatCapacitySolid,
with data and methods loaded for the chemical; performs the actual calculations of molar
heat capacity of the solid phase of the chemical.
HeatCapacityLiquid [object] Instance of thermo.heat_capacity.HeatCapacityLiquid,
with data and methods loaded for the chemical; performs the actual calculations of molar
heat capacity of the liquid phase of the chemical.
HeatCapacityGas [object] Instance of thermo.heat_capacity.HeatCapacityGas, with
data and methods loaded for the chemical; performs the actual calculations of molar heat
capacity of the gas phase of the chemical.
ViscosityLiquid [object] Instance of thermo.viscosity.ViscosityLiquid, with data and
methods loaded for the chemical; performs the actual calculations of viscosity of the liquid
phase of the chemical.
ViscosityGas [object] Instance of thermo.viscosity.ViscosityGas, with data and meth-
ods loaded for the chemical; performs the actual calculations of viscosity of the gas phase of
the chemical.
ThermalConductivityLiquid [object] Instance of thermo.thermal_conductivity.
ThermalConductivityLiquid, with data and methods loaded for the chemical; performs
the actual calculations of thermal conductivity of the liquid phase of the chemical.
ThermalConductivityGas [object] Instance of thermo.thermal_conductivity.
ThermalConductivityGas, with data and methods loaded for the chemical; performs the
actual calculations of thermal conductivity of the gas phase of the chemical.
SurfaceTension [object] Instance of thermo.interface.SurfaceTension, with data and
methods loaded for the chemical; performs the actual calculations of surface tension of the
chemical.
Permittivity [object] Instance of thermo.permittivity.PermittivityLiquid, with data
and methods loaded for the chemical; performs the actual calculations of permittivity of the
chemical.
Psat_298 [float] Vapor pressure of the chemical at 298.15 K, [Pa]
phase_STP [str] Phase of the chemical at 298.15 K and 101325 Pa; one of ‘s’, ‘l’, ‘g’, or ‘l/g’.
Vml_Tb [float] Molar volume of liquid phase at the normal boiling point [m^3/mol]
Vml_Tm [float] Molar volume of liquid phase at the melting point [m^3/mol]
Vml_STP [float] Molar volume of liquid phase at 298.15 K and 101325 Pa [m^3/mol]
rhoml_STP [float] Molar density of liquid phase at 298.15 K and 101325 Pa [mol/m^3]

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Vmg_STP [float] Molar volume of gas phase at 298.15 K and 101325 Pa according to the ideal
gas law, [m^3/mol]
Vms_Tm [float] Molar volume of solid phase at the melting point [m^3/mol]
rhos_Tm [float] Mass density of solid phase at the melting point [kg/m^3]
Hvap_Tbm [float] Molar enthalpy of vaporization at the normal boiling point [J/mol]
Hvap_Tb [float] Mass enthalpy of vaporization at the normal boiling point [J/kg]
Hvapm_298 [float] Molar enthalpy of vaporization at 298.15 K [J/mol]
Hvap_298 [float] Mass enthalpy of vaporization at 298.15 K [J/kg]
alpha Thermal diffusivity of the chemical at its current temperature, pressure, and phase in
units of [m^2/s].
alphag Thermal diffusivity of the gas phase of the chemical at its current temperature and pres-
sure, in units of [m^2/s].
alphal Thermal diffusivity of the liquid phase of the chemical at its current temperature and
pressure, in units of [m^2/s].
API API gravity of the liquid phase of the chemical, [degrees].
aromatic_rings Number of aromatic rings in a chemical, computed with RDKit from a chem-
ical’s SMILES.
atom_fractions Dictionary of atom:fractional occurence of the elements in a chemical.
Bvirial Second virial coefficient of the gas phase of the chemical at its current temperature
and pressure, in units of [mol/m^3].
charge Charge of a chemical, computed with RDKit from a chemical’s SMILES.
Cp Mass heat capacity of the chemical at its current phase and temperature, in units of [J/kg/K].
Cpg Gas-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K].
Cpgm Gas-phase ideal gas heat capacity of the chemical at its current temperature, in units of
[J/mol/K].
Cpl Liquid-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K].
Cplm Liquid-phase heat capacity of the chemical at its current temperature, in units of [J/mol/K].
Cpm Molar heat capacity of the chemical at its current phase and temperature, in units of
[J/mol/K].
Cps Solid-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K].
Cpsm Solid-phase heat capacity of the chemical at its current temperature, in units of [J/mol/K].
Cvg Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature,
in units of [J/kg/K].
Cvgm Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current tempera-
ture, in units of [J/mol/K].
eos Equation of state object held by the chemical; used to calculate excess thermodynamic quan-
tities, and also provides a vapor pressure curve, enthalpy of vaporization curve, fugacity,
thermodynamic partial derivatives, and more; see thermo.eos for a full listing.
Hill Hill formula of a compound.
Hvap Enthalpy of vaporization of the chemical at its current temperature, in units of [J/kg].

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Hvapm Enthalpy of vaporization of the chemical at its current temperature, in units of [J/mol].
isentropic_exponent Gas-phase ideal-gas isentropic exponent of the chemical at its current
temperature, [dimensionless].
isobaric_expansion Isobaric (constant-pressure) expansion of the chemical at its current
phase and temperature, in units of [1/K].
isobaric_expansion_g Isobaric (constant-pressure) expansion of the gas phase of the chem-
ical at its current temperature and pressure, in units of [1/K].
isobaric_expansion_l Isobaric (constant-pressure) expansion of the liquid phase of the
chemical at its current temperature and pressure, in units of [1/K].
JT Joule Thomson coefficient of the chemical at its current phase and temperature, in units of
[K/Pa].
JTg Joule Thomson coefficient of the chemical in the gas phase at its current temperature and
pressure, in units of [K/Pa].
JTl Joule Thomson coefficient of the chemical in the liquid phase at its current temperature and
pressure, in units of [K/Pa].
k Thermal conductivity of the chemical at its current phase, temperature, and pressure in units
of [W/m/K].
kg Thermal conductivity of the chemical in the gas phase at its current temperature and pressure,
in units of [W/m/K].
kl Thermal conductivity of the chemical in the liquid phase at its current temperature and pres-
sure, in units of [W/m/K].
mass_fractions Dictionary of atom:mass-weighted fractional occurence of elements.
mu Viscosity of the chemical at its current phase, temperature, and pressure in units of [Pa*s].
mug Viscosity of the chemical in the gas phase at its current temperature and pressure, in units
of [Pa*s].
mul Viscosity of the chemical in the liquid phase at its current temperature and pressure, in units
of [Pa*s].
nu Kinematic viscosity of the the chemical at its current temperature, pressure, and phase in
units of [m^2/s].
nug Kinematic viscosity of the gas phase of the chemical at its current temperature and pressure,
in units of [m^2/s].
nul Kinematic viscosity of the liquid phase of the chemical at its current temperature and pres-
sure, in units of [m^2/s].
Parachor Parachor of the chemical at its current temperature and pressure, in units of
[N^0.25*m^2.75/mol].
permittivity Relative permittivity (dielectric constant) of the chemical at its current temper-
ature, [dimensionless].
Poynting Poynting correction factor [dimensionless] for use in phase equilibria methods based
on activity coefficients or other reference states.
Pr Prandtl number of the chemical at its current temperature, pressure, and phase; [dimension-
less].
Prg Prandtl number of the gas phase of the chemical at its current temperature and pressure,
[dimensionless].

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Prl Prandtl number of the liquid phase of the chemical at its current temperature and pressure,
[dimensionless].
Psat Vapor pressure of the chemical at its current temperature, in units of [Pa].
PSRK_groups Dictionary of PSRK subgroup: count groups for the PSRK subgroups, as deter-
mined by DDBST’s online service.
rdkitmol RDKit object of the chemical, without hydrogen.
rdkitmol_Hs RDKit object of the chemical, with hydrogen.
rho Mass density of the chemical at its current phase and temperature and pressure, in units of
[kg/m^3].
rhog Gas-phase mass density of the chemical at its current temperature and pressure, in units
of [kg/m^3].
rhogm Molar density of the chemical in the gas phase at the current temperature and pressure,
in units of [mol/m^3].
rhol Liquid-phase mass density of the chemical at its current temperature and pressure, in units
of [kg/m^3].
rholm Molar density of the chemical in the liquid phase at the current temperature and pressure,
in units of [mol/m^3].
rhom Molar density of the chemical at its current phase and temperature and pressure, in units
of [mol/m^3].
rhos Solid-phase mass density of the chemical at its current temperature, in units of [kg/m^3].
rhosm Molar density of the chemical in the solid phase at the current temperature and pressure,
in units of [mol/m^3].
rings Number of rings in a chemical, computed with RDKit from a chemical’s SMILES.
SG Specific gravity of the chemical, [dimensionless].
SGg Specific gravity of the gas phase of the chemical, [dimensionless].
SGl Specific gravity of the liquid phase of the chemical at the specified temperature and pressure,
[dimensionless].
SGs Specific gravity of the solid phase of the chemical at the specified temperature and pressure,
[dimensionless].
sigma Surface tension of the chemical at its current temperature, in units of [N/m].
solubility_parameter Solubility parameter of the chemical at its current temperature and
pressure, in units of [Pa^0.5].
UNIFAC_Dortmund_groups Dictionary of Dortmund UNIFAC subgroup: count groups for the
Dortmund UNIFAC subgroups, as determined by DDBST’s online service.
UNIFAC_groups Dictionary of UNIFAC subgroup: count groups for the original UNIFAC sub-
groups, as determined by DDBST’s online service.
UNIFAC_R UNIFAC R (normalized Van der Waals volume), dimensionless.
UNIFAC_Q UNIFAC Q (normalized Van der Waals area), dimensionless.
Van_der_Waals_area Unnormalized Van der Waals area, in units of [m^2/mol].
Van_der_Waals_volume Unnormalized Van der Waals volume, in units of [m^3/mol].

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Vm Molar volume of the chemical at its current phase and temperature and pressure, in units of
[m^3/mol].
Vmg Gas-phase molar volume of the chemical at its current temperature and pressure, in units of
[m^3/mol].
Vml Liquid-phase molar volume of the chemical at its current temperature and pressure, in units
of [m^3/mol].
Vms Solid-phase molar volume of the chemical at its current temperature, in units of [m^3/mol].
Z Compressibility factor of the chemical at its current phase and temperature and pressure, [di-
mensionless].
Zg Compressibility factor of the chemical in the gas phase at the current temperature and pres-
sure, [dimensionless].
Zl Compressibility factor of the chemical in the liquid phase at the current temperature and
pressure, [dimensionless].
Zs Compressibility factor of the chemical in the solid phase at the current temperature and pres-
sure, [dimensionless].

Methods

Reynolds([V, D])

draw_2d([width, height, Hs]) Interface for drawing a 2D image of the molecule.

draw_3d([width, height, style, Hs, atom_labels]) Interface for drawing an interactive 3D view of the
molecule.

Bond
Capillary
Grashof
Jakob
Peclet_heat
Tsat
Weber
calc_H
calc_H_excess
calc_S
calc_S_excess
calculate
calculate_PH
calculate_PS
calculate_TH
calculate_TS
set_TP_sources
set_constant_sources
set_constants
set_eos
set_ref
set_thermo

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property A
Helmholtz energy of the chemical at its current temperature and pressure, in units of [J/kg].
This property requires that thermo.chemical.set_thermo ran successfully to be accurate. It also de-
pends on the molar volume of the chemical at its current conditions.
property API
API gravity of the liquid phase of the chemical, [degrees]. The reference condition is water at 15.6 °C (60
°F) and 1 atm (rho=999.016 kg/m^3, standardized).

Examples

>>> Chemical('water').API
10.

property Am
Helmholtz energy of the chemical at its current temperature and pressure, in units of [J/mol].
This property requires that thermo.chemical.set_thermo ran successfully to be accurate. It also de-
pends on the molar volume of the chemical at its current conditions.
Bond(L=None)

property Bvirial
Second virial coefficient of the gas phase of the chemical at its current temperature and pressure, in units
of [mol/m^3].
This property uses the object-oriented interface thermo.volume.VolumeGas, converting its result with
thermo.utils.B_from_Z.

Examples

>>> Chemical('water', T=500, P=1e5).Bvirial

-0.00017

Capillary(V=None)

property Cp
Mass heat capacity of the chemical at its current phase and temperature, in units of [J/kg/K].
Utilizes the object oriented interfaces thermo.heat_capacity.HeatCapacitySolid, thermo.
heat_capacity.HeatCapacityLiquid, and thermo.heat_capacity.HeatCapacityGas to perform
the actual calculation of each property. Note that those interfaces provide output in molar units (J/mol/K).

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Examples

>>> w = Chemical('water')
>>> w.Cp, w.phase
(4180., 'l')
>>> Chemical('palladium').Cp
234.

property Cpg
Gas-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K]. For calculation
of this property at other temperatures, or specifying manually the method used to calculate it, and more -
see the object oriented interface thermo.heat_capacity.HeatCapacityGas; each Chemical instance
creates one to actually perform the calculations. Note that that interface provides output in molar units.

Examples

>>> w = Chemical('water', T=520)

>>> w.Cpg
1967.

property Cpgm
Gas-phase ideal gas heat capacity of the chemical at its current temperature, in units of [J/mol/K]. For
calculation of this property at other temperatures, or specifying manually the method used to calculate it,
and more - see the object oriented interface thermo.heat_capacity.HeatCapacityGas; each Chemical
instance creates one to actually perform the calculations.

Examples

>>> Chemical('water').Cpgm
33.58
>>> Chemical('water').HeatCapacityGas.T_dependent_property(320)
33.67
>>> Chemical('water').HeatCapacityGas.T_dependent_property_integral(300, 320)
672.

property Cpl
Liquid-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K]. For calculation of
this property at other temperatures, or specifying manually the method used to calculate it, and more - see
the object oriented interface thermo.heat_capacity.HeatCapacityLiquid; each Chemical instance
creates one to actually perform the calculations. Note that that interface provides output in molar units.

Examples

>>> Chemical('water', T=320).Cpl

4177.

Ideal entropy change of water from 280 K to 340 K, output converted back to mass-based units of J/kg/K.

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>>> dSm = Chemical('water').HeatCapacityLiquid.T_dependent_property_integral_

˓→over_T(280, 340)

>>> property_molar_to_mass(dSm, Chemical('water').MW)

812.

property Cplm
Liquid-phase heat capacity of the chemical at its current temperature, in units of [J/mol/K]. For calculation
of this property at other temperatures, or specifying manually the method used to calculate it, and more - see
the object oriented interface thermo.heat_capacity.HeatCapacityLiquid; each Chemical instance
creates one to actually perform the calculations.

Notes

Some methods give heat capacity along the saturation line, some at 1 atm but only up to the normal boiling
point, and some give heat capacity at 1 atm up to the normal boiling point and then along the saturation
line. Real-liquid heat capacity is pressure dependent, but this interface is not.

Examples

>>> Chemical('water').Cplm
75.3
>>> Chemical('water').HeatCapacityLiquid.T_dependent_property(320)
75.2
>>> Chemical('water').HeatCapacityLiquid.T_dependent_property_integral(300, 320)
1505.

property Cpm
Molar heat capacity of the chemical at its current phase and temperature, in units of [J/mol/K].
Utilizes the object oriented interfaces thermo.heat_capacity.HeatCapacitySolid, thermo.
heat_capacity.HeatCapacityLiquid, and thermo.heat_capacity.HeatCapacityGas to perform
the actual calculation of each property.

Examples

>>> Chemical('cubane').Cpm
137.
>>> Chemical('ethylbenzene', T=550, P=3E6).Cpm
294.

property Cps
Solid-phase heat capacity of the chemical at its current temperature, in units of [J/kg/K]. For calculation of
this property at other temperatures, or specifying manually the method used to calculate it, and more - see
the object oriented interface thermo.heat_capacity.HeatCapacitySolid; each Chemical instance
creates one to actually perform the calculations. Note that that interface provides output in molar units.

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Examples

>>> Chemical('palladium', T=400).Cps

241.
>>> Pd = Chemical('palladium', T=400)
>>> Cpsms = [Pd.HeatCapacitySolid.T_dependent_property(T) for T in np.
˓→linspace(300, 500, 2)]

>>> [property_molar_to_mass(Cps, Pd.MW) for Cps in Cpsms]

[234., 248.]

property Cpsm
Solid-phase heat capacity of the chemical at its current temperature, in units of [J/mol/K]. For calculation of
this property at other temperatures, or specifying manually the method used to calculate it, and more - see
the object oriented interface thermo.heat_capacity.HeatCapacitySolid; each Chemical instance
creates one to actually perform the calculations.

Examples

>>> Chemical('palladium').Cpsm
24.9
>>> Chemical('palladium').HeatCapacitySolid.T_dependent_property(320)
25.
>>> sorted(Chemical('palladium').HeatCapacitySolid.all_methods)
['CRCSTD', 'LASTOVKA_S', 'PERRY151']

property Cvg
Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature, in units of
[J/kg/K]. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an
equation of state.

Examples

>>> w = Chemical('water', T=520)

>>> w.Cvg
1506.

property Cvgm
Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature, in units of
[J/mol/K]. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an
equation of state.

Examples

>>> w = Chemical('water', T=520)

>>> w.Cvgm
27.1

Grashof(Tw=None, L=None)

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property Hill
Hill formula of a compound. For a description of the Hill system, see chemicals.elements.
atoms_to_Hill.

Examples

>>> Chemical('furfuryl alcohol').Hill

'C5H6O2'

property Hvap
Enthalpy of vaporization of the chemical at its current temperature, in units of [J/kg].
This property uses the object-oriented interface thermo.phase_change.EnthalpyVaporization, but
converts its results from molar to mass units.

Examples

>>> Chemical('water', T=320).Hvap

2389540.

property Hvapm
Enthalpy of vaporization of the chemical at its current temperature, in units of [J/mol]. For calculation of
this property at other temperatures, or specifying manually the method used to calculate it, and more - see
the object oriented interface thermo.phase_change.EnthalpyVaporization; each Chemical instance
creates one to actually perform the calculations.

Examples

>>> Chemical('water', T=320).Hvapm

43048.
>>> Chemical('water').EnthalpyVaporization.T_dependent_property(320)
43048.
>>> sorted(Chemical('water').EnthalpyVaporization.all_methods)
['ALIBAKHSHI', 'CHEN', 'CLAPEYRON', 'COOLPROP', 'CRC_HVAP_298', 'CRC_HVAP_TB',
˓→'DIPPR_PERRY_8E', 'LIU', 'MORGAN_KOBAYASHI', 'PITZER', 'RIEDEL', 'SIVARAMAN_

˓→MAGEE_KOBAYASHI', 'VDI_PPDS', 'VELASCO', 'VETERE']

property JT
Joule Thomson coefficient of the chemical at its current phase and temperature, in units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

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Examples

>>> Chemical('water').JT
-2.21e-07

property JTg
Joule Thomson coefficient of the chemical in the gas phase at its current temperature and pressure, in units
of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝
Utilizes the temperature-derivative method of thermo.volume.VolumeGas and the temperature-
dependent heat capacity method thermo.heat_capacity.HeatCapacityGas to obtain the properties
required for the actual calculation.

Examples

>>> Chemical('dodecane', T=400, P=1000).JTg

5.4e-05

property JTl
Joule Thomson coefficient of the chemical in the liquid phase at its current temperature and pressure, in
units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝
Utilizes the temperature-derivative method of thermo.volume.VolumeLiquid and the temperature-
dependent heat capacity method thermo.heat_capacity.HeatCapacityLiquid to obtain the prop-
erties required for the actual calculation.

Examples

>>> Chemical('dodecane', T=400).JTl

-3.1e-07

Jakob(Tw=None)

property PSRK_groups
Dictionary of PSRK subgroup: count groups for the PSRK subgroups, as determined by DDBST’s online
service.

Examples

>>> Chemical('Cumene').PSRK_groups
{1: 2, 9: 5, 13: 1}

property Parachor
Parachor of the chemical at its current temperature and pressure, in units of [N^0.25*m^2.75/mol].
𝜎 0.25 𝑀 𝑊
𝑃 =
𝜌𝐿 − 𝜌𝑉

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Calculated based on surface tension, density of the liquid phase, and molecular weight. For uses of this
property, see thermo.utils.Parachor.
The gas density is calculated using the ideal-gas law.

Examples

>>> Chemical('octane').Parachor
6.2e-05

Peclet_heat(V=None, D=None)

property Poynting
Poynting correction factor [dimensionless] for use in phase equilibria methods based on activity coeffi-
cients or other reference states. Performs the shortcut calculation assuming molar volume is independent
of pressure.

𝑉𝑙 (𝑃 − 𝑃 𝑠𝑎𝑡 )
[︂ ]︂
Poy = exp
𝑅𝑇

The full calculation normally returns values very close to the approximate ones. This property is defined
in terms of pure components only.

Notes

The full equation shown below can be used as follows:

⎡ ∫︀ 𝑃 ⎤
𝑃𝑖𝑠𝑎𝑡
𝑉𝑖𝑙 𝑑𝑃
Poy = exp ⎣ ⎦
𝑅𝑇

>>> from scipy.integrate import quad

>>> c = Chemical('pentane', T=300, P=2e6)
>>> exp(quad(lambda P : c.VolumeLiquid(c.T, P), c.Psat, c.P)[0]/R/c.T)
1.093

Examples

>>> Chemical('pentane', T=300, P=2e6).Poynting

1.09

property Pr
Prandtl number of the chemical at its current temperature, pressure, and phase; [dimensionless].

𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

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Examples

>>> Chemical('acetone').Pr
4.1

property Prg
Prandtl number of the gas phase of the chemical at its current temperature and pressure, [dimensionless].
𝐶𝑝 𝜇
𝑃𝑟 =
𝑘
Utilizes the temperature and pressure dependent object oriented interfaces thermo.viscosity.
ViscosityGas, thermo.thermal_conductivity.ThermalConductivityGas, and thermo.
heat_capacity.HeatCapacityGas to calculate the actual properties.

Examples

>>> Chemical('NH3').Prg
0.84

property Prl
Prandtl number of the liquid phase of the chemical at its current temperature and pressure, [dimensionless].
𝐶𝑝 𝜇
𝑃𝑟 =
𝑘
Utilizes the temperature and pressure dependent object oriented interfaces thermo.viscosity.
ViscosityLiquid, thermo.thermal_conductivity.ThermalConductivityLiquid, and thermo.
heat_capacity.HeatCapacityLiquid to calculate the actual properties.

Examples

>>> Chemical('nitrogen', T=70).Prl

2.78

property Psat
Vapor pressure of the chemical at its current temperature, in units of [Pa]. For calculation of this property
at other temperatures, or specifying manually the method used to calculate it, and more - see the object
oriented interface thermo.vapor_pressure.VaporPressure; each Chemical instance creates one to
actually perform the calculations.

Examples

>>> Chemical('water', T=320).Psat

10545.
>>> Chemical('water').VaporPressure.T_dependent_property(320)
10545.
>>> sorted(Chemical('water').VaporPressure.all_methods)
['AMBROSE_WALTON', 'ANTOINE_POLING', 'ANTOINE_WEBBOOK', 'BOILING_CRITICAL',
˓→'COOLPROP', 'DIPPR_PERRY_8E', 'EDALAT', 'EOS', 'IAPWS', 'LEE_KESLER_PSAT',

˓→'SANJARI', 'VDI_PPDS', 'WAGNER_MCGARRY']

property R_specific
Specific gas constant, in units of [J/kg/K].

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Examples

>>> Chemical('water').R_specific
461.5

Reynolds(V=None, D=None)

property SG
Specific gravity of the chemical, [dimensionless].
For gas-phase conditions, this is calculated at 15.6 °C (60 °F) and 1 atm for the chemical and the reference
fluid, air. For liquid and solid phase conditions, this is calculated based on a reference fluid of water at 4°C
at 1 atm, but the with the liquid or solid chemical’s density at the currently specified conditions.

Examples

>>> Chemical('MTBE').SG
0.73

property SGg
Specific gravity of the gas phase of the chemical, [dimensionless]. The reference condition is air at 15.6
°C (60 °F) and 1 atm (rho=1.223 kg/m^3). The definition for gases uses the compressibility factor of the
reference gas and the chemical both at the reference conditions, not the conditions of the chemical.

Examples

>>> Chemical('argon').SGg
1.3

property SGl
Specific gravity of the liquid phase of the chemical at the specified temperature and pressure, [dimension-
less]. The reference condition is water at 4 °C and 1 atm (rho=999.017 kg/m^3). For liquids, SG is defined
that the reference chemical’s T and P are fixed, but the chemical itself varies with the specified T and P.

Examples

>>> Chemical('water', T=365).SGl

0.965

property SGs
Specific gravity of the solid phase of the chemical at the specified temperature and pressure, [dimension-
less]. The reference condition is water at 4 °C and 1 atm (rho=999.017 kg/m^3). The SG varries with
temperature and pressure but only very slightly.

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Examples

>>> Chemical('iron').SGs
7.8

Tsat(P)

property U
Internal energy of the chemical at its current temperature and pressure, in units of [J/kg].
This property requires that thermo.chemical.set_thermo ran successfully to be accurate. It also de-
pends on the molar volume of the chemical at its current conditions.
property UNIFAC_Dortmund_groups
Dictionary of Dortmund UNIFAC subgroup: count groups for the Dortmund UNIFAC subgroups, as de-
termined by DDBST’s online service.

Examples

>>> Chemical('Cumene').UNIFAC_Dortmund_groups
{1: 2, 9: 5, 13: 1}

property UNIFAC_Q
UNIFAC Q (normalized Van der Waals area), dimensionless. Used in the UNIFAC model.

Examples

>>> Chemical('decane').UNIFAC_Q
6.016

property UNIFAC_R
UNIFAC R (normalized Van der Waals volume), dimensionless. Used in the UNIFAC model.

Examples

>>> Chemical('benzene').UNIFAC_R
3.1878

property UNIFAC_groups
Dictionary of UNIFAC subgroup: count groups for the original UNIFAC subgroups, as determined by
DDBST’s online service.

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Examples

>>> Chemical('Cumene').UNIFAC_groups
{1: 2, 9: 5, 13: 1}

property Um
Internal energy of the chemical at its current temperature and pressure, in units of [J/mol].
This property requires that thermo.chemical.set_thermo ran successfully to be accurate. It also de-
pends on the molar volume of the chemical at its current conditions.
property Van_der_Waals_area
Unnormalized Van der Waals area, in units of [m^2/mol].

Examples

>>> Chemical('hexane').Van_der_Waals_area
964000.0

property Van_der_Waals_volume
Unnormalized Van der Waals volume, in units of [m^3/mol].

Examples

>>> Chemical('hexane').Van_der_Waals_volume
6.8261966e-05

property Vm
Molar volume of the chemical at its current phase and temperature and pressure, in units of [m^3/mol].
Utilizes the object oriented interfaces thermo.volume.VolumeSolid, thermo.volume.
VolumeLiquid, and thermo.volume.VolumeGas to perform the actual calculation of each property.

Examples

>>> Chemical('ethylbenzene', T=550, P=3E6).Vm

0.00017

property Vmg
Gas-phase molar volume of the chemical at its current temperature and pressure, in units of [m^3/mol].
For calculation of this property at other temperatures or pressures, or specifying manually the method used
to calculate it, and more - see the object oriented interface thermo.volume.VolumeGas; each Chemical
instance creates one to actually perform the calculations.

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Examples

Estimate the molar volume of the core of the sun, at 15 million K and 26.5 PetaPascals, assuming pure
helium (actually 68% helium):

>>> Chemical('helium', T=15E6, P=26.5E15).Vmg

4.7e-07

property Vmg_ideal
Gas-phase molar volume of the chemical at its current temperature and pressure calculated with the ideal-
gas law, in units of [m^3/mol].

Examples

>>> Chemical('helium', T=300.0, P=1e5).Vmg_ideal

0.0249433878544

property Vml
Liquid-phase molar volume of the chemical at its current temperature and pressure, in units of [m^3/mol].
For calculation of this property at other temperatures or pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.volume.VolumeLiquid; each
Chemical instance creates one to actually perform the calculations.

Examples

>>> Chemical('cyclobutane', T=225).Vml

7.42395423425395e-05

property Vms
Solid-phase molar volume of the chemical at its current temperature, in units of [m^3/mol]. For calculation
of this property at other temperatures, or specifying manually the method used to calculate it, and more -
see the object oriented interface thermo.volume.VolumeSolid; each Chemical instance creates one to
actually perform the calculations.

Examples

>>> Chemical('iron').Vms
7.09e-06

Weber(V=None, D=None)

property Z
Compressibility factor of the chemical at its current phase and temperature and pressure, [dimensionless].

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Examples

>>> Chemical('MTBE', T=900, P=1E-2).Z

1.

property Zg
Compressibility factor of the chemical in the gas phase at the current temperature and pressure, [dimen-
sionless].
Utilizes the object oriented interface and thermo.volume.VolumeGas to perform the actual calculation
of molar volume.

Examples

>>> Chemical('sulfur hexafluoride', T=700, P=1E9).Zg

11.14

property Zl
Compressibility factor of the chemical in the liquid phase at the current temperature and pressure, [dimen-
sionless].
Utilizes the object oriented interface and thermo.volume.VolumeLiquid to perform the actual calcula-
tion of molar volume.

Examples

>>> Chemical('water').Zl
0.00073

property Zs
Compressibility factor of the chemical in the solid phase at the current temperature and pressure, [dimen-
sionless].
Utilizes the object oriented interface and thermo.volume.VolumeSolid to perform the actual calculation
of molar volume.

Examples

>>> Chemical('palladium').Z
0.000362

property absolute_permittivity
Absolute permittivity of the chemical at its current temperature, in units of [farad/meter]. Those units are
equivalent to ampere^2*second^4/kg/m^3.

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Examples

>>> Chemical('water', T=293.15).absolute_permittivity

7.1e-10

property alpha
Thermal diffusivity of the chemical at its current temperature, pressure, and phase in units of [m^2/s].

𝑘
𝛼=
𝜌𝐶𝑝

Examples

>>> Chemical('furfural').alpha
8.7e-08

property alphag
Thermal diffusivity of the gas phase of the chemical at its current temperature and pressure, in units of
[m^2/s].
𝑘
𝛼=
𝜌𝐶𝑝
Utilizes the temperature and pressure dependent object oriented interfaces thermo.volume.VolumeGas,
thermo.thermal_conductivity.ThermalConductivityGas, and thermo.heat_capacity.
HeatCapacityGas to calculate the actual properties.

Examples

>>> Chemical('ammonia').alphag
1.69e-05

property alphal
Thermal diffusivity of the liquid phase of the chemical at its current temperature and pressure, in units of
[m^2/s].
𝑘
𝛼=
𝜌𝐶𝑝
Utilizes the temperature and pressure dependent object oriented interfaces thermo.volume.
VolumeLiquid, thermo.thermal_conductivity.ThermalConductivityLiquid, and thermo.
heat_capacity.HeatCapacityLiquid to calculate the actual properties.

Examples

>>> Chemical('nitrogen', T=70).alphal

9.4e-08

property aromatic_rings
Number of aromatic rings in a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is
not available, holds None.

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Examples

>>> Chemical('Paclitaxel').aromatic_rings
3

property atom_fractions
Dictionary of atom:fractional occurence of the elements in a chemical. Useful when performing element
balances. For mass-fraction occurences, see mass_fractions.

Examples

>>> Chemical('Ammonium aluminium sulfate').atom_fractions

{'Al': 0.0625, 'H': 0.25, 'N': 0.0625, 'O': 0.5, 'S': 0.125}

calc_H(T, P)

calc_H_excess(T, P)

calc_S(T, P)

calc_S_excess(T, P)

calculate(T=None, P=None)

calculate_PH(P, H)

calculate_PS(P, S)

calculate_TH(T, H)

calculate_TS(T, S)

property charge
Charge of a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is not available, holds
None.

Examples

>>> Chemical('sodium ion').charge

1

draw_2d(width=300, height=300, Hs=False)

Interface for drawing a 2D image of the molecule. Requires an HTML5 browser, and the libraries RDKit
and IPython. An exception is raised if either of these libraries is absent.
Parameters
width [int] Number of pixels wide for the view

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height [int] Number of pixels tall for the view

Hs [bool] Whether or not to show hydrogen

Examples

>>> Chemical('decane').draw_2d()
<PIL.PngImagePlugin.PngImageFile image mode=RGB size=300x300 at 0x...>

draw_3d(width=300, height=500, style='stick', Hs=True, atom_labels=True)

Interface for drawing an interactive 3D view of the molecule. Requires an HTML5 browser, and the libraries
RDKit, pymol3D, and IPython. An exception is raised if all three of these libraries are not installed.
Parameters
width [int] Number of pixels wide for the view, [pixels]
height [int] Number of pixels tall for the view, [pixels]
style [str] One of ‘stick’, ‘line’, ‘cross’, or ‘sphere’, [-]
Hs [bool] Whether or not to show hydrogen, [-]
atom_labels [bool] Whether or not to label the atoms, [-]

Examples

>>> Chemical('cubane').draw_3d()
None

property economic_status
Dictionary of economic status indicators for the chemical.

Examples

>>> Chemical('benzene').economic_status
["US public: {'Manufactured': 6165232.1, 'Imported': 463146.474, 'Exported':␣
˓→271908.252}", '1,000,000 - 10,000,000 tonnes per annum', 'Intermediate Use␣

˓→Only', 'OECD HPV Chemicals']

property eos
Equation of state object held by the chemical; used to calculate excess thermodynamic quantities, and also
provides a vapor pressure curve, enthalpy of vaporization curve, fugacity, thermodynamic partial deriva-
tives, and more; see thermo.eos for a full listing.

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Examples

>>> Chemical('methane').eos.V_g
0.0244

property is_acid
Method to return whether or not this chemical is in the category acid, [-]
property is_acyl_halide
Method to return whether or not this chemical is in the category acyl_halide, [-]
property is_alcohol
Method to return whether or not this chemical is in the category alcohol, [-]
property is_aldehyde
Method to return whether or not this chemical is in the category aldehyde, [-]
property is_alkane
Method to return whether or not this chemical is in the category alkane, [-]
property is_alkene
Method to return whether or not this chemical is in the category alkene, [-]
property is_alkylaluminium
Method to return whether or not this chemical is in the category alkylaluminium, [-]
property is_alkyllithium
Method to return whether or not this chemical is in the category alkyllithium, [-]
property is_alkylmagnesium_halide
Method to return whether or not this chemical is in the category alkylmagnesium_halide, [-]
property is_alkyne
Method to return whether or not this chemical is in the category alkyne, [-]
property is_amide
Method to return whether or not this chemical is in the category amide, [-]
property is_amidine
Method to return whether or not this chemical is in the category amidine, [-]
property is_amine
Method to return whether or not this chemical is in the category amine, [-]
property is_anhydride
Method to return whether or not this chemical is in the category anhydride, [-]
property is_aromatic
Method to return whether or not this chemical is in the category aromatic, [-]
property is_azide
Method to return whether or not this chemical is in the category azide, [-]
property is_azo
Method to return whether or not this chemical is in the category azo, [-]
property is_borinic_acid
Method to return whether or not this chemical is in the category borinic_acid, [-]
property is_borinic_ester
Method to return whether or not this chemical is in the category borinic_ester, [-]

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property is_boronic_acid
Method to return whether or not this chemical is in the category boronic_acid, [-]
property is_boronic_ester
Method to return whether or not this chemical is in the category boronic_ester, [-]
property is_branched_alkane
Method to return whether or not this chemical is in the category branched_alkane, [-]
property is_bromoalkane
Method to return whether or not this chemical is in the category bromoalkane, [-]
property is_carbamate
Method to return whether or not this chemical is in the category carbamate, [-]
property is_carbodithio
Method to return whether or not this chemical is in the category carbodithio, [-]
property is_carbodithioic_acid
Method to return whether or not this chemical is in the category carbodithioic_acid, [-]
property is_carbonate
Method to return whether or not this chemical is in the category carbonate, [-]
property is_carbothioic_o_acid
Method to return whether or not this chemical is in the category carbothioic_o_acid, [-]
property is_carbothioic_s_acid
Method to return whether or not this chemical is in the category carbothioic_s_acid, [-]
property is_carboxylate
Method to return whether or not this chemical is in the category carboxylate, [-]
property is_carboxylic_acid
Method to return whether or not this chemical is in the category carboxylic_acid, [-]
property is_carboxylic_anhydride
Method to return whether or not this chemical is in the category carboxylic_anhydride, [-]
property is_chloroalkane
Method to return whether or not this chemical is in the category chloroalkane, [-]
property is_cyanate
Method to return whether or not this chemical is in the category cyanate, [-]
property is_cycloalkane
Method to return whether or not this chemical is in the category cycloalkane, [-]
property is_disulfide
Method to return whether or not this chemical is in the category disulfide, [-]
property is_ester
Method to return whether or not this chemical is in the category ester, [-]
property is_ether
Method to return whether or not this chemical is in the category ether, [-]
property is_fluoroalkane
Method to return whether or not this chemical is in the category fluoroalkane, [-]
property is_haloalkane
Method to return whether or not this chemical is in the category haloalkane, [-]

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property is_hydroperoxide
Method to return whether or not this chemical is in the category hydroperoxide, [-]
property is_imide
Method to return whether or not this chemical is in the category imide, [-]
property is_imine
Method to return whether or not this chemical is in the category imine, [-]
property is_inorganic
Method to return whether or not this chemical is in the category inorganic, [-]
property is_iodoalkane
Method to return whether or not this chemical is in the category iodoalkane, [-]
property is_is_hydrocarbon
Method to return whether or not this chemical is in the category is_hydrocarbon, [-]
property is_isocyanate
Method to return whether or not this chemical is in the category isocyanate, [-]
property is_isonitrile
Method to return whether or not this chemical is in the category isonitrile, [-]
property is_isothiocyanate
Method to return whether or not this chemical is in the category isothiocyanate, [-]
property is_ketone
Method to return whether or not this chemical is in the category ketone, [-]
property is_mercaptan
Method to return whether or not this chemical is in the category mercaptan, [-]
property is_methylenedioxy
Method to return whether or not this chemical is in the category methylenedioxy, [-]
property is_nitrate
Method to return whether or not this chemical is in the category nitrate, [-]
property is_nitrile
Method to return whether or not this chemical is in the category nitrile, [-]
property is_nitrite
Method to return whether or not this chemical is in the category nitrite, [-]
property is_nitro
Method to return whether or not this chemical is in the category nitro, [-]
property is_nitroso
Method to return whether or not this chemical is in the category nitroso, [-]
property is_organic
Method to return whether or not this chemical is in the category organic, [-]
property is_orthocarbonate_ester
Method to return whether or not this chemical is in the category orthocarbonate_ester, [-]
property is_orthoester
Method to return whether or not this chemical is in the category orthoester, [-]
property is_oxime
Method to return whether or not this chemical is in the category oxime, [-]

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property is_peroxide
Method to return whether or not this chemical is in the category peroxide, [-]
property is_phenol
Method to return whether or not this chemical is in the category phenol, [-]
property is_phosphate
Method to return whether or not this chemical is in the category phosphate, [-]
property is_phosphine
Method to return whether or not this chemical is in the category phosphine, [-]
property is_phosphodiester
Method to return whether or not this chemical is in the category phosphodiester, [-]
property is_phosphonic_acid
Method to return whether or not this chemical is in the category phosphonic_acid, [-]
property is_polyol
Method to return whether or not this chemical is in the category polyol, [-]
property is_primary_aldimine
Method to return whether or not this chemical is in the category primary_aldimine, [-]
property is_primary_amine
Method to return whether or not this chemical is in the category primary_amine, [-]
property is_primary_ketimine
Method to return whether or not this chemical is in the category primary_ketimine, [-]
property is_pyridyl
Method to return whether or not this chemical is in the category pyridyl, [-]
property is_quat
Method to return whether or not this chemical is in the category quat, [-]
property is_secondary_aldimine
Method to return whether or not this chemical is in the category secondary_aldimine, [-]
property is_secondary_amine
Method to return whether or not this chemical is in the category secondary_amine, [-]
property is_secondary_ketimine
Method to return whether or not this chemical is in the category secondary_ketimine, [-]
property is_siloxane
Method to return whether or not this chemical is in the category siloxane, [-]
property is_silyl_ether
Method to return whether or not this chemical is in the category silyl_ether, [-]
property is_sulfide
Method to return whether or not this chemical is in the category sulfide, [-]
property is_sulfinic_acid
Method to return whether or not this chemical is in the category sulfinic_acid, [-]
property is_sulfonate_ester
Method to return whether or not this chemical is in the category sulfonate_ester, [-]
property is_sulfone
Method to return whether or not this chemical is in the category sulfone, [-]

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property is_sulfonic_acid
Method to return whether or not this chemical is in the category sulfonic_acid, [-]
property is_sulfoxide
Method to return whether or not this chemical is in the category sulfoxide, [-]
property is_tertiary_amine
Method to return whether or not this chemical is in the category tertiary_amine, [-]
property is_thial
Method to return whether or not this chemical is in the category thial, [-]
property is_thiocyanate
Method to return whether or not this chemical is in the category thiocyanate, [-]
property is_thioketone
Method to return whether or not this chemical is in the category thioketone, [-]
property is_thiolester
Method to return whether or not this chemical is in the category thiolester, [-]
property is_thionoester
Method to return whether or not this chemical is in the category thionoester, [-]
property isentropic_exponent
Gas-phase ideal-gas isentropic exponent of the chemical at its current temperature, [dimensionless]. Does
not include pressure-compensation from an equation of state.

Examples

>>> Chemical('hydrogen').isentropic_exponent
1.40

property isobaric_expansion
Isobaric (constant-pressure) expansion of the chemical at its current phase and temperature, in units of
[1/K].
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Examples

Radical change in value just above and below the critical temperature of water:

>>> Chemical('water', T=647.1, P=22048320.0).isobaric_expansion

0.77

>>> Chemical('water', T=647.2, P=22048320.0).isobaric_expansion

0.39

property isobaric_expansion_g
Isobaric (constant-pressure) expansion of the gas phase of the chemical at its current temperature and pres-
sure, in units of [1/K].
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

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Utilizes the temperature-derivative method of thermo.VolumeGas to perform the actual calculation. The
derivatives are all numerical.

Examples

>>> Chemical('Hexachlorobenzene', T=900).isobaric_expansion_g

0.00115

property isobaric_expansion_l
Isobaric (constant-pressure) expansion of the liquid phase of the chemical at its current temperature and
pressure, in units of [1/K].
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Utilizes the temperature-derivative method of thermo.volume.VolumeLiquid to perform the actual cal-

culation. The derivatives are all numerical.

Examples

>>> Chemical('dodecane', T=400).isobaric_expansion_l

0.00116

property k
Thermal conductivity of the chemical at its current phase, temperature, and pressure in units of [W/m/K].
Utilizes the object oriented interfaces thermo.thermal_conductivity.
ThermalConductivityLiquid and thermo.thermal_conductivity.ThermalConductivityGas
to perform the actual calculation of each property.

Examples

>>> Chemical('ethanol', T=300).kl

0.16
>>> Chemical('ethanol', T=400).kg
0.026

property kg
Thermal conductivity of the chemical in the gas phase at its current temperature and pressure, in units of
[W/m/K].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.thermal_conductivity.
ThermalConductivityGas; each Chemical instance creates one to actually perform the calculations.

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Examples

>>> Chemical('water', T=320, P=100).kg

0.02

property kl
Thermal conductivity of the chemical in the liquid phase at its current temperature and pressure, in units
of [W/m/K].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.thermal_conductivity.
ThermalConductivityLiquid; each Chemical instance creates one to actually perform the calculations.

Examples

>>> Chemical('water', T=320).kl

0.63

property legal_status
Dictionary of legal status indicators for the chemical.

Examples

>>> Chemical('benzene').legal_status
{'DSL': 'LISTED', 'TSCA': 'LISTED', 'EINECS': 'LISTED', 'NLP': 'UNLISTED', 'SPIN
˓→': 'LISTED'}

property mass_fractions
Dictionary of atom:mass-weighted fractional occurence of elements. Useful when performing mass bal-
ances. For atom-fraction occurences, see atom_fractions.

Examples

>>> Chemical('water').mass_fractions
{'H': 0.11189834407236524, 'O': 0.8881016559276347}

property mu
Viscosity of the chemical at its current phase, temperature, and pressure in units of [Pa*s].
Utilizes the object oriented interfaces thermo.viscosity.ViscosityLiquid and thermo.
viscosity.ViscosityGas to perform the actual calculation of each property.

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Examples

>>> Chemical('ethanol', T=300).mu

0.0010
>>> Chemical('ethanol', T=400).mu
1.18e-05

property mug
Viscosity of the chemical in the gas phase at its current temperature and pressure, in units of [Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.viscosity.ViscosityGas;
each Chemical instance creates one to actually perform the calculations.

Examples

>>> Chemical('water', T=320, P=100).mug

1.04e-05

property mul
Viscosity of the chemical in the liquid phase at its current temperature and pressure, in units of [Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.viscosity.ViscosityLiquid;
each Chemical instance creates one to actually perform the calculations.

Examples

>>> Chemical('water', T=320).mul

0.000576

property nu
Kinematic viscosity of the the chemical at its current temperature, pressure, and phase in units of [m^2/s].
𝜇
𝜈=
𝜌

Examples

>>> Chemical('argon').nu
1.38e-05

property nug
Kinematic viscosity of the gas phase of the chemical at its current temperature and pressure, in units of
[m^2/s].
𝜇
𝜈=
𝜌
Utilizes the temperature and pressure dependent object oriented interfaces thermo.volume.VolumeGas,
thermo.viscosity.ViscosityGas to calculate the actual properties.

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Examples

>>> Chemical('methane', T=115).nug

2.5e-06

property nul
Kinematic viscosity of the liquid phase of the chemical at its current temperature and pressure, in units of
[m^2/s].
𝜇
𝜈=
𝜌
Utilizes the temperature and pressure dependent object oriented interfaces thermo.volume.
VolumeLiquid, thermo.viscosity.ViscosityLiquid to calculate the actual properties.

Examples

>>> Chemical('methane', T=110).nul

2.858e-07

property permittivity
Relative permittivity (dielectric constant) of the chemical at its current temperature, [dimensionless].
For calculation of this property at other temperatures, or specifying manually the method used to calculate
it, and more - see the object oriented interface thermo.permittivity.PermittivityLiquid; each
Chemical instance creates one to actually perform the calculations.

Examples

>>> Chemical('toluene', T=250).permittivity

2.497

property rdkitmol
RDKit object of the chemical, without hydrogen. If RDKit is not available, holds None.
For examples of what can be done with RDKit, see their website.
property rdkitmol_Hs
RDKit object of the chemical, with hydrogen. If RDKit is not available, holds None.
For examples of what can be done with RDKit, see their website.
property rho
Mass density of the chemical at its current phase and temperature and pressure, in units of [kg/m^3].
Utilizes the object oriented interfaces thermo.volume.VolumeSolid, thermo.volume.
VolumeLiquid, and thermo.volume.VolumeGas to perform the actual calculation of each property.
Note that those interfaces provide output in units of m^3/mol.

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Examples

>>> Chemical('decane', T=550, P=2E6).rho

498.

property rhog
Gas-phase mass density of the chemical at its current temperature and pressure, in units of [kg/m^3]. For
calculation of this property at other temperatures or pressures, or specifying manually the method used
to calculate it, and more - see the object oriented interface thermo.volume.VolumeGas; each Chemical
instance creates one to actually perform the calculations. Note that that interface provides output in molar
units.

Examples

Estimate the density of the core of the sun, at 15 million K and 26.5 PetaPascals, assuming pure helium
(actually 68% helium):

>>> Chemical('helium', T=15E6, P=26.5E15).rhog

8519.

Compared to a result on Wikipedia of 150000 kg/m^3, the fundamental equation of state performs poorly.

>>> He = Chemical('helium', T=15E6, P=26.5E15)

>>> He.VolumeGas.method_P = 'IDEAL'
>>> He.rhog
850477.

The ideal-gas law performs somewhat better, but vastly overshoots the density prediction.
property rhogm
Molar density of the chemical in the gas phase at the current temperature and pressure, in units of [mol/m^3].
Utilizes the object oriented interface and thermo.volume.VolumeGas to perform the actual calculation
of molar volume.

Examples

>>> Chemical('tungsten hexafluoride').rhogm

42.

property rhol
Liquid-phase mass density of the chemical at its current temperature and pressure, in units of [kg/m^3]. For
calculation of this property at other temperatures and pressures, or specifying manually the method used to
calculate it, and more - see the object oriented interface thermo.volume.VolumeLiquid; each Chemical
instance creates one to actually perform the calculations. Note that that interface provides output in molar
units.

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Examples

>>> Chemical('o-xylene', T=297).rhol

876.9946785618097

property rholm
Molar density of the chemical in the liquid phase at the current temperature and pressure, in units of
[mol/m^3].
Utilizes the object oriented interface and thermo.volume.VolumeLiquid to perform the actual calcula-
tion of molar volume.

Examples

>>> Chemical('nitrogen', T=70).rholm

29937.

property rhom
Molar density of the chemical at its current phase and temperature and pressure, in units of [mol/m^3].
Utilizes the object oriented interfaces thermo.volume.VolumeSolid, thermo.volume.
VolumeLiquid, and thermo.volume.VolumeGas to perform the actual calculation of each property.
Note that those interfaces provide output in units of m^3/mol.

Examples

>>> Chemical('1-hexanol').rhom
7986.

property rhos
Solid-phase mass density of the chemical at its current temperature, in units of [kg/m^3]. For calculation
of this property at other temperatures, or specifying manually the method used to calculate it, and more -
see the object oriented interface thermo.volume.VolumeSolid; each Chemical instance creates one to
actually perform the calculations. Note that that interface provides output in molar units.

Examples

>>> Chemical('iron').rhos
7870.

property rhosm
Molar density of the chemical in the solid phase at the current temperature and pressure, in units of
[mol/m^3].
Utilizes the object oriented interface and thermo.volume.VolumeSolid to perform the actual calculation
of molar volume.

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Examples

>>> Chemical('palladium').rhosm
112760.

property rings
Number of rings in a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is not available,
holds None.

Examples

>>> Chemical('Paclitaxel').rings
7

set_TP_sources()

set_constant_sources()

set_constants()

set_eos(T, P, eos=<class 'thermo.eos.PR'>)

set_ref(T_ref=298.15, P_ref=101325, phase_ref='calc', H_ref=0, S_ref=0)

set_thermo()

property sigma
Surface tension of the chemical at its current temperature, in units of [N/m].
For calculation of this property at other temperatures, or specifying manually the method used to calculate
it, and more - see the object oriented interface thermo.interface.SurfaceTension; each Chemical
instance creates one to actually perform the calculations.

Examples

>>> Chemical('water', T=320).sigma

0.068
>>> Chemical('water', T=320).SurfaceTension.solve_property(0.05)
417.2

property solubility_parameter
Solubility parameter of the chemical at its current temperature and pressure, in units of [Pa^0.5].
√︂
∆𝐻𝑣𝑎𝑝 − 𝑅𝑇
𝛿=
𝑉𝑚
Calculated based on enthalpy of vaporization and molar volume. Normally calculated at STP. For uses of
this property, see thermo.solubility.solubility_parameter.

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Examples

>>> Chemical('NH3', T=200).solubility_parameter

31712.

7.4 Chemical Constants and Correlations (thermo.chemical_package)

This module contains classes for storing data and objects which are necessary for doing thermodynamic calculations.
The intention for these classes is to serve as an in-memory storage layer between the disk and methods which do full
thermodynamic calculations.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Chemical Constants Class

• Chemical Correlations Class
• Sample Constants and Correlations

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7.4.1 Chemical Constants Class

class thermo.chemical_package.ChemicalConstantsPackage(CASs=None, names=None, MWs=None,

Tms=None, Tbs=None, Tcs=None,
Pcs=None, Vcs=None, omegas=None,
Zcs=None, rhocs=None, rhocs_mass=None,
Hfus_Tms=None, Hfus_Tms_mass=None,
Hvap_Tbs=None, Hvap_Tbs_mass=None,
Vml_STPs=None, rhol_STPs=None,
rhol_STPs_mass=None, Vml_60Fs=None,
rhol_60Fs=None, rhol_60Fs_mass=None,
Vmg_STPs=None, rhog_STPs=None,
rhog_STPs_mass=None, Hfgs=None,
Hfgs_mass=None, Gfgs=None,
Gfgs_mass=None, Sfgs=None,
Sfgs_mass=None, S0gs=None,
S0gs_mass=None, Hf_STPs=None,
Hf_STPs_mass=None, Tts=None, Pts=None,
Hsub_Tts=None, Hsub_Tts_mass=None,
Hcs=None, Hcs_mass=None,
Hcs_lower=None, Hcs_lower_mass=None,
Tflashs=None, Tautoignitions=None,
LFLs=None, UFLs=None, TWAs=None,
STELs=None, Ceilings=None, Skins=None,
Carcinogens=None, legal_statuses=None,
economic_statuses=None, GWPs=None,
ODPs=None, logPs=None,
Psat_298s=None, Hvap_298s=None,
Hvap_298s_mass=None, Vml_Tms=None,
rhos_Tms=None, Vms_Tms=None,
rhos_Tms_mass=None, sigma_STPs=None,
sigma_Tbs=None, sigma_Tms=None,
RIs=None, RI_Ts=None,
conductivities=None, conductivity_Ts=None,
charges=None, dipoles=None,
Stockmayers=None,
molecular_diameters=None,
Van_der_Waals_volumes=None,
Van_der_Waals_areas=None,
Parachors=None, StielPolars=None,
atomss=None, atom_fractions=None,
similarity_variables=None,
phase_STPs=None,
solubility_parameters=None,
PubChems=None, formulas=None,
smiless=None, InChIs=None,
InChI_Keys=None, aliases=None,
UNIFAC_groups=None,
UNIFAC_Dortmund_groups=None,
PSRK_groups=None, UNIFAC_Rs=None,
UNIFAC_Qs=None)
Class for storing efficiently chemical constants for a group of components. This is intended as a base object from
which a set of thermodynamic methods can access miscellaneous for purposes such as phase identification or
initialization.

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Parameters
N [int] Number of components in the package, [-].
cmps [range] Iterator over all components, [-].
rhol_60Fs [list[float]] Liquid molar densities for each component at 60 °F, [mol/m^3].
atom_fractions [list[dict]] Breakdown of each component into its elemental fractions, as a dict,
[-].
atomss [list[dict]] Breakdown of each component into its elements and their counts, as a dict,
[-].
Carcinogens [list[dict]] Status of each component in cancer causing registries, [-].
CASs [list[str]] CAS registration numbers for each component, [-].
Ceilings [list[tuple[(float, str)]]] Ceiling exposure limits to chemicals (and their units; ppm or
mg/m^3), [various].
charges [list[float]] Charge number (valence) for each component, [-].
conductivities [list[float]] Electrical conductivities for each component, [S/m].
conductivity_Ts [list[float]] Temperatures at which the electrical conductivities for each com-
ponent were measured, [K].
dipoles [list[float]] Dipole moments for each component, [debye].
economic_statuses [list[dict]] Status of each component in in relation to import and export from
various regions, [-].
formulas [list[str]] Formulas of each component, [-].
Gfgs [list[float]] Ideal gas standard molar Gibbs free energy of formation for each component,
[J/mol].
Gfgs_mass [list[float]] Ideal gas standard Gibbs free energy of formation for each component,
[J/kg].
GWPs [list[float]] Global Warming Potentials for each component (impact/mass chemi-
cal)/(impact/mass CO2), [-].
Hcs [list[float]] Higher standard molar heats of combustion for each component, [J/mol].
Hcs_mass [list[float]] Higher standard heats of combustion for each component, [J/kg].
Hcs_lower [list[float]] Lower standard molar heats of combustion for each component, [J/mol].
Hcs_lower_mass [list[float]] Lower standard heats of combustion for each component, [J/kg].
Hfgs [list[float]] Ideal gas standard molar enthalpies of formation for each component, [J/mol].
Hfgs_mass [list[float]] Ideal gas standard enthalpies of formation for each component, [J/kg].
Hfus_Tms [list[float]] Molar heats of fusion for each component at their respective melting
points, [J/mol].
Hfus_Tms_mass [list[float]] Heats of fusion for each component at their respective melting
points, [J/kg].
Hsub_Tts [list[float]] Heats of sublimation for each component at their respective triple points,
[J/mol].
Hsub_Tts_mass [list[float]] Heats of sublimation for each component at their respective triple
points, [J/kg].

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Hvap_298s [list[float]] Molar heats of vaporization for each component at 298.15 K, [J/mol].
Hvap_298s_mass [list[float]] Heats of vaporization for each component at 298.15 K, [J/kg].
Hvap_Tbs [list[float]] Molar heats of vaporization for each component at their respective nor-
mal boiling points, [J/mol].
Hvap_Tbs_mass [list[float]] Heats of vaporization for each component at their respective nor-
mal boiling points, [J/kg].
InChI_Keys [list[str]] InChI Keys for each component, [-].
InChIs [list[str]] InChI strings for each component, [-].
legal_statuses [list[dict]] Status of each component in in relation to import and export rules from
various regions, [-].
LFLs [list[float]] Lower flammability limits for each component, [-].
logPs [list[float]] Octanol-water partition coefficients for each component, [-].
molecular_diameters [list[float]] Lennard-Jones molecular diameters for each component,
[angstrom].
MWs [list[float]] Similatiry variables for each component, [g/mol].
names [list[str]] Names for each component, [-].
aliases [list[str]] Aliases for each component, [-].
ODPs [list[float]] Ozone Depletion Potentials for each component (impact/mass chemi-
cal)/(impact/mass CFC-11), [-].
omegas [list[float]] Acentric factors for each component, [-].
Parachors [list[float]] Parachors for each component, [N^0.25*m^2.75/mol].
Pcs [list[float]] Critical pressures for each component, [Pa].
phase_STPs [list[str]] Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
Psat_298s [list[float]] Vapor pressures for each component at 298.15 K, [Pa].
PSRK_groups [list[dict]] PSRK subgroup: count groups for each component, [-].
Pts [list[float]] Triple point pressures for each component, [Pa].
PubChems [list[int]] Pubchem IDs for each component, [-].
rhocs [list[float]] Molar densities at the critical point for each component, [mol/m^3].
rhocs_mass [list[float]] Densities at the critical point for each component, [kg/m^3].
rhol_STPs [list[float]] Molar liquid densities at STP for each component, [mol/m^3].
rhol_STPs_mass [list[float]] Liquid densities at STP for each component, [kg/m^3].
RIs [list[float]] Refractive indexes for each component, [-].
RI_Ts [list[float]] Temperatures at which the refractive indexes were reported for each compo-
nent, [K].
S0gs [list[float]] Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component,
[J/(mol*K)].
S0gs_mass [list[float]] Ideal gas absolute entropies at 298.15 K at 1 atm for each component,
[J/(kg*K)].

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Sfgs [list[float]] Ideal gas standard molar entropies of formation for each component,
[J/(mol*K)].
Sfgs_mass [list[float]] Ideal gas standard entropies of formation for each component, [J/(kg*K)].
solubility_parameters [list[float]] Solubility parameters for each component at 298.15 K,
[Pa^0.5].
similarity_variables [list[float]] Similarity variables for each component, [mol/g].
Skins [list[bool]] Whether each compound can be absorbed through the skin or not, [-].
smiless [list[str]] SMILES identifiers for each component, [-].
STELs [list[tuple[(float, str)]]] Short term exposure limits to chemicals (and their units; ppm or
mg/m^3), [various].
StielPolars [list[float]] Stiel polar factors for each component, [-].
Stockmayers [list[float]] Lennard-Jones Stockmayer parameters (depth of potential-energy min-
imum over k) for each component, [K].
Tautoignitions [list[float]] Autoignition temperatures for each component, [K].
Tbs [list[float]] Boiling temperatures for each component, [K].
Tcs [list[float]] Critical temperatures for each component, [K].
Tms [list[float]] Melting temperatures for each component, [K].
Tflashs [list[float]] Flash point temperatures for each component, [K].
Tts [list[float]] Triple point temperatures for each component, [K].
TWAs [list[tuple[(float, str)]]] Time-weighted average exposure limits to chemicals (and their
units; ppm or mg/m^3), [various].
UFLs [list[float]] Upper flammability limits for each component, [-].
UNIFAC_Dortmund_groups [list[dict]] UNIFAC_Dortmund_group: count groups for each
component, [-].
UNIFAC_groups [list[dict]] UNIFAC_group: count groups for each component, [-].
UNIFAC_Rs [list[float]] UNIFAC R parameters for each component, [-].
UNIFAC_Qs [list[float]] UNIFAC Q parameters for each component, [-].
Van_der_Waals_areas [list[float]] Unnormalized Van der Waals areas for each component,
[m^2/mol].
Van_der_Waals_volumes [list[float]] Unnormalized Van der Waals volumes for each compo-
nent, [m^3/mol].
Vcs [list[float]] Critical molar volumes for each component, [m^3/mol].
Vml_STPs [list[float]] Liquid molar volumes for each component at STP, [m^3/mol].
Vml_Tms [list[float]] Liquid molar volumes for each component at their respective melting
points, [m^3/mol].
Vms_Tms [list[float]] Solid molar volumes for each component at their respective melting
points, [m^3/mol].
Vml_60Fs [list[float]] Liquid molar volumes for each component at 60 °F, [m^3/mol].
rhos_Tms [list[float]] Solid molar densities for each component at their respective melting
points, [mol/m^3].

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rhol_60Fs_mass [list[float]] Liquid mass densities for each component at 60 °F, [kg/m^3].
rhos_Tms_mass [list[float]] Solid mass densities for each component at their melting point,
[kg/m^3].
Zcs [list[float]] Critical compressibilities for each component, [-].
n_atoms [int] Number of total atoms in a collection of 1 molecule of each species, [-].
water_index [int] Index of water in the package, [-].
Vmg_STPs [list[float]] Gas molar volumes for each component at STP; metastable if normally
another state, [m^3/mol].
rhog_STPs [list[float]] Molar gas densities at STP for each component; metastable if normally
another state, [mol/m^3].
rhog_STPs_mass [list[float]] Gas densities at STP for each component; metastable if normally
another state, [kg/m^3].
sigma_STPs [list[float]] Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or
the saturation pressure, [N/m].
sigma_Tms [list[float]] Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
sigma_Tbs [list[float]] Liquid-air surface tensions at the normal boiling point and 101325 Pa,
[N/m].
Hf_STPs [list[float]] Standard state molar enthalpies of formation for each component, [J/mol].
Hf_STPs_mass [list[float]] Standard state mass enthalpies of formation for each component,
[J/kg].

Notes

All parameters are also attributes.

Examples

Create a package with water and the xylenes, suitable for use with equations of state:

>>> ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165], names=[

˓→'water', 'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.324, 0.

˓→331], Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14, 630.3, 616.

˓→2, 617.0])

ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165], names=['water',

˓→'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.324, 0.331],␣

˓→Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14, 630.3, 616.2, 617.

˓→0])

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Methods

as_json() Method to create a JSON friendly serialization of the

chemical constants package which can be stored, and
reloaded later.
constants_from_IDs(IDs) Method to construct a new ChemicalConstantsPack-
age with loaded parameters from the chemicals li-
brary, using whatever default methods and values
happen to be in that library.
correlations_from_IDs(IDs)
Method to construct a new PropertyCorrelation-
sPackage with loaded parameters from the chemicals
library, using whatever default methods and values
happen to be in that library.

from_IDs(IDs)
Method to construct a new ChemicalConstantsPack-
age and PropertyCorrelationsPackage with loaded
parameters from the chemicals library, using what-
ever default methods and values happen to be in that
library.

from_json(json_repr) Method to create a ChemicalConstantsPackage from

a JSON serialization of another ChemicalCon-
stantsPackage.
subset([idxs, properties]) Method to construct a new ChemicalConstantsPack-
age that removes all components not specified in the
idxs argument.
with_new_constants(**kwargs) Method to construct a new ChemicalConstantsPack-
age that replaces or adds one or more properties for
all components.

__add__(b)
Method to create a new ChemicalConstantsPackage object from two other
ChemicalConstantsPackage objects.
Returns
new [ChemicalConstantsPackage] New object, [-]

Examples

>>> a = ChemicalConstantsPackage.constants_from_IDs(IDs=['water', 'hexane'])

>>> b = ChemicalConstantsPackage.constants_from_IDs(IDs=['toluene'])
>>> c = a + b

as_json()
Method to create a JSON friendly serialization of the chemical constants package which can be stored, and
reloaded later.
Returns
json_repr [dict] Json friendly representation, [-]

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Examples

>>> import json

>>> constants = ChemicalConstantsPackage(MWs=[18.01528, 106.165], names=['water
˓→', 'm-xylene'])

>>> string = json.dumps(constants.as_json())

static constants_from_IDs(IDs)
Method to construct a new ChemicalConstantsPackage with loaded parameters from the chemicals library,
using whatever default methods and values happen to be in that library. Expect values to change over time.
Parameters
IDs [list[str]] Identifying strings for each compound; most identifiers are accepted and all
inputs are documented in chemicals.identifiers.search_chemical, [-]
Returns
constants [ChemicalConstantsPackage] New ChemicalConstantsPackage with loaded val-
ues, [-]

Notes

Warning: chemicals is a project with a focus on collecting data and correlations from various sources.
In no way is it a project to critically evaluate these and provide recommendations. You are strongly
encouraged to check values from it and modify them if you want different values. If you believe there
is a value which has a typographical error please report it to the chemicals project. If data is missing
or not as accuracte as you would like, and you know of a better method or source, new methods and
sources can be added to chemicals fairly easily once the data entry is complete. It is not feasible to add
individual components, so please submit a complete table of data from the source.

Examples

>>> constants = ChemicalConstantsPackage.constants_from_IDs(IDs=['water',

˓→'hexane'])

static correlations_from_IDs(IDs)
Method to construct a new PropertyCorrelationsPackage with loaded parameters from the chemicals li-
brary, using whatever default methods and values happen to be in that library. Expect values to change over
time.
Parameters
IDs [list[str]] Identifying strings for each compound; most identifiers are accepted and all
inputs are documented in chemicals.identifiers.search_chemical, [-]
Returns
correlations [PropertyCorrelationsPackage] New PropertyCorrelationsPackage with
loaded values, [-]

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Notes

Warning: chemicals is a project with a focus on collecting data and correlations from various sources.
In no way is it a project to critically evaluate these and provide recommendations. You are strongly
encouraged to check values from it and modify them if you want different values. If you believe there
is a value which has a typographical error please report it to the chemicals project. If data is missing
or not as accuracte as you would like, and you know of a better method or source, new methods and
sources can be added to chemicals fairly easily once the data entry is complete. It is not feasible to add
individual components, so please submit a complete table of data from the source.

Examples

>>> correlations = ChemicalConstantsPackage.constants_from_IDs(IDs=['ethanol',

˓→'methanol'])

static from_IDs(IDs)
Method to construct a new ChemicalConstantsPackage and PropertyCorrelationsPackage with loaded pa-
rameters from the chemicals library, using whatever default methods and values happen to be in that library.
Expect values to change over time.
Parameters
IDs [list[str]] Identifying strings for each compound; most identifiers are accepted and all
inputs are documented in chemicals.identifiers.search_chemical, [-]
Returns
constants [PropertyCorrelationsPackage] New PropertyCorrelationsPackage with loaded
values, [-]
correlations [PropertyCorrelationsPackage] New PropertyCorrelationsPackage with
loaded values, [-]

Notes

Warning: chemicals is a project with a focus on collecting data and correlations from various sources.
In no way is it a project to critically evaluate these and provide recommendations. You are strongly
encouraged to check values from it and modify them if you want different values. If you believe there
is a value which has a typographical error please report it to the chemicals project. If data is missing
or not as accuracte as you would like, and you know of a better method or source, new methods and
sources can be added to chemicals fairly easily once the data entry is complete. It is not feasible to add
individual components, so please submit a complete table of data from the source.

Examples

>>> constants, correlations = ChemicalConstantsPackage.from_IDs(IDs=['water',

˓→'decane'])

classmethod from_json(json_repr)
Method to create a ChemicalConstantsPackage from a JSON serialization of another ChemicalCon-
stantsPackage.

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Parameters
json_repr [dict] Json representation, [-]
Returns
constants [ChemicalConstantsPackage] Newly created object from the json serialization, [-]

Notes

It is important that the input be in the same format as that created by ChemicalConstantsPackage.
as_json.

Examples

>>> import json

>>> constants = ChemicalConstantsPackage(MWs=[18.01528, 106.165], names=['water
˓→', 'm-xylene'])

>>> string = json.dumps(constants.as_json())

>>> new_constants = ChemicalConstantsPackage.from_json(json.loads(string))
>>> assert hash(new_constants) == hash(constants)

properties = ('atom_fractions', 'atomss', 'Carcinogens', 'CASs', 'Ceilings',

'charges', 'conductivities', 'dipoles', 'economic_statuses', 'formulas', 'Gfgs',
'Gfgs_mass', 'GWPs', 'Hcs', 'Hcs_lower', 'Hcs_lower_mass', 'Hcs_mass', 'Hfgs',
'Hfgs_mass', 'Hfus_Tms', 'Hfus_Tms_mass', 'Hsub_Tts', 'Hsub_Tts_mass', 'Hvap_298s',
'Hvap_298s_mass', 'Hvap_Tbs', 'Hvap_Tbs_mass', 'InChI_Keys', 'InChIs',
'legal_statuses', 'LFLs', 'logPs', 'molecular_diameters', 'MWs', 'names', 'aliases',
'ODPs', 'omegas', 'Parachors', 'Pcs', 'phase_STPs', 'Psat_298s', 'PSRK_groups',
'Pts', 'PubChems', 'rhocs', 'rhocs_mass', 'rhol_STPs', 'rhol_STPs_mass', 'RIs',
'S0gs', 'S0gs_mass', 'Sfgs', 'Sfgs_mass', 'similarity_variables', 'Skins',
'smiless', 'STELs', 'StielPolars', 'Stockmayers', 'Tautoignitions', 'Tbs', 'Tcs',
'Tflashs', 'Tms', 'Tts', 'TWAs', 'UFLs', 'UNIFAC_Dortmund_groups', 'UNIFAC_groups',
'Van_der_Waals_areas', 'Van_der_Waals_volumes', 'Vcs', 'Vml_STPs', 'Vml_Tms', 'Zcs',
'UNIFAC_Rs', 'UNIFAC_Qs', 'rhos_Tms', 'Vms_Tms', 'rhos_Tms_mass',
'solubility_parameters', 'Vml_60Fs', 'rhol_60Fs', 'rhol_60Fs_mass',
'conductivity_Ts', 'RI_Ts', 'Vmg_STPs', 'rhog_STPs', 'rhog_STPs_mass', 'sigma_STPs',
'sigma_Tms', 'sigma_Tbs', 'Hf_STPs', 'Hf_STPs_mass')
Tuple of all properties that can be held by this object.
subset(idxs=None, properties=None)
Method to construct a new ChemicalConstantsPackage that removes all components not specified in the
idxs argument. Although this class has a great many attributes, it is often sufficient to work with a subset
of those properties; and if a list of properties is provided, only those properties will be added to the new
object as well.
Parameters
idxs [list[int] or Slice or None] Indexes of components that should be included; if None, all
components will be included , [-]
properties [tuple[str] or None] List of properties to be included; all properties will be in-
cluded if this is not specified
Returns

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subset_consts [ChemicalConstantsPackage] Object with reduced properties and or compo-

nents, [-]

Notes

It is not intended for properties to be edited in this object! One optimization is that all entirely empty
properties use the same list-of-Nones.
All properties should have been specified before constructing the first ChemicalConstantsPackage.

Examples

>>> base = ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165],␣

˓→names=['water', 'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.

˓→324, 0.331], Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14,␣

˓→630.3, 616.2, 617.0])

>>> base.subset([0])
ChemicalConstantsPackage(MWs=[18.01528], names=['water'], omegas=[0.344],␣
˓→Pcs=[22048320.0], Tcs=[647.14])

>>> base.subset(slice(1,4))
ChemicalConstantsPackage(MWs=[106.165, 106.165, 106.165], names=['o-xylene', 'p-
˓→xylene', 'm-xylene'], omegas=[0.3118, 0.324, 0.331], Pcs=[3732000.0, 3511000.

˓→0, 3541000.0], Tcs=[630.3, 616.2, 617.0])

>>> base.subset(idxs=[0, 3], properties=('names', 'MWs'))

ChemicalConstantsPackage(MWs=[18.01528, 106.165], names=['water', 'm-xylene'])

with_new_constants(**kwargs)
Method to construct a new ChemicalConstantsPackage that replaces or adds one or more properties for all
components.
Parameters
kwargs [dict[str: list[float]]] Properties specified by name [various]
Returns
new_constants [ChemicalConstantsPackage] Object with new and/or replaced properties,
[-]

Examples

>>> base = ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165],␣

˓→names=['water', 'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.344, 0.3118, 0.

˓→324, 0.331], Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14,␣

˓→630.3, 616.2, 617.0])

>>> base.with_new_constants(Tms=[40.0, 20.0, 10.0, 30.0], omegas=[0.0, 0.1, 0.2,

˓→ 0.3])

ChemicalConstantsPackage(MWs=[18.01528, 106.165, 106.165, 106.165], names=[

˓→'water', 'o-xylene', 'p-xylene', 'm-xylene'], omegas=[0.0, 0.1, 0.2, 0.3],␣

˓→Pcs=[22048320.0, 3732000.0, 3511000.0, 3541000.0], Tcs=[647.14, 630.3, 616.2,␣

˓→617.0], Tms=[40.0, 20.0, 10.0, 30.0])

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7.4.2 Chemical Correlations Class

class thermo.chemical_package.PropertyCorrelationsPackage(constants, VaporPressures=None,

SublimationPressures=None,
VolumeGases=None,
VolumeLiquids=None,
VolumeSolids=None,
HeatCapacityGases=None,
HeatCapacityLiquids=None,
HeatCapacitySolids=None,
ViscosityGases=None,
ViscosityLiquids=None,
ThermalConductivityGases=None,
ThermalConductivityLiquids=None,
EnthalpyVaporizations=None,
EnthalpySublimations=None,
SurfaceTensions=None,
PermittivityLiquids=None,
VolumeGasMixtureObj=None,
VolumeLiquidMixtureObj=None,
VolumeSolidMixtureObj=None,
HeatCapacityGasMixtureObj=None,
HeatCapacityLiquidMixtureObj=None,
HeatCapacitySolidMixtureObj=None,
ViscosityGasMixtureObj=None,
ViscosityLiquidMixtureObj=None, Ther-
malConductivityGasMixtureObj=None,
ThermalConductivityLiquidMixture-
Obj=None,
SurfaceTensionMixtureObj=None,
skip_missing=False)
Class for creating and storing T and P and zs dependent chemical property objects. All parameters are also
attributes.
This object can be used either to hold already-created property objects; or to create new ones and hold them.
Parameters
constants [ChemicalConstantsPackage] Object holding all constant properties, [-]
VaporPressures [list[thermo.vapor_pressure.VaporPressure], optional] Objects hold-
ing vapor pressure data and methods, [-]
SublimationPressures [list[thermo.vapor_pressure.SublimationPressure], optional]
Objects holding sublimation pressure data and methods, [-]
VolumeGases [list[thermo.volume.VolumeGas], optional] Objects holding gas volume data
and methods, [-]
VolumeLiquids [list[thermo.volume.VolumeLiquid], optional] Objects holding liquid vol-
ume data and methods, [-]
VolumeSolids [list[thermo.volume.VolumeSolid], optional] Objects holding solid volume
data and methods, [-]
HeatCapacityGases [list[thermo.heat_capacity.HeatCapacityGas], optional] Objects
holding gas heat capacity data and methods, [-]

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HeatCapacityLiquids [list[thermo.heat_capacity.HeatCapacityLiquid], optional] Ob-

jects holding liquid heat capacity data and methods, [-]
HeatCapacitySolids [list[thermo.heat_capacity.HeatCapacitySolid], optional] Ob-
jects holding solid heat capacity data and methods, [-]
ViscosityGases [list[thermo.viscosity.ViscosityGas], optional] Objects holding gas vis-
cosity data and methods, [-]
ViscosityLiquids [list[thermo.viscosity.ViscosityLiquid], optional] Objects holding
liquid viscosity data and methods, [-]
ThermalConductivityGases [list[thermo.thermal_conductivity.
ThermalConductivityGas], optional] Objects holding gas thermal conductivity data and
methods, [-]
ThermalConductivityLiquids [list[thermo.thermal_conductivity.
ThermalConductivityLiquid], optional] Objects holding liquid thermal conductivity
data and methods, [-]
EnthalpyVaporizations [list[thermo.phase_change.EnthalpyVaporization], optional]
Objects holding enthalpy of vaporization data and methods, [-]
EnthalpySublimations [list[thermo.phase_change.EnthalpySublimation], optional]
Objects holding enthalpy of sublimation data and methods, [-]
SurfaceTensions [list[thermo.interface.SurfaceTension], optional] Objects holding sur-
face tension data and methods, [-]
PermittivityLiquids [list[thermo.permittivity.PermittivityLiquid], optional] Ob-
jects holding permittivity data and methods, [-]
skip_missing [bool, optional] If False, any properties not provided will have objects created; if
True, no extra objects will be created.
VolumeSolidMixture [thermo.volume.VolumeSolidMixture, optional] Predictor object
for the volume of solid mixtures, [-]
VolumeLiquidMixture [thermo.volume.VolumeLiquidMixture, optional] Predictor ob-
ject for the volume of liquid mixtures, [-]
VolumeGasMixture [thermo.volume.VolumeGasMixture, optional] Predictor object for the
volume of gas mixtures, [-]
HeatCapacityLiquidMixture [thermo.heat_capacity.HeatCapacityLiquidMixture,
optional] Predictor object for the heat capacity of liquid mixtures, [-]
HeatCapacityGasMixture [thermo.heat_capacity.HeatCapacityGasMixture, op-
tional] Predictor object for the heat capacity of gas mixtures, [-]
HeatCapacitySolidMixture [thermo.heat_capacity.HeatCapacitySolidMixture, op-
tional] Predictor object for the heat capacity of solid mixtures, [-]
ViscosityLiquidMixture [thermo.viscosity.ViscosityLiquidMixture, optional] Pre-
dictor object for the viscosity of liquid mixtures, [-]
ViscosityGasMixture [thermo.viscosity.ViscosityGasMixture, optional] Predictor ob-
ject for the viscosity of gas mixtures, [-]
ThermalConductivityLiquidMixture [thermo.thermal_conductivity.
ThermalConductivityLiquidMixture, optional] Predictor object for the thermal
conductivity of liquid mixtures, [-]

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ThermalConductivityGasMixture [thermo.thermal_conductivity.
ThermalConductivityGasMixture, optional] Predictor object for the thermal con-
ductivity of gas mixtures, [-]
SurfaceTensionMixture [thermo.interface.SurfaceTensionMixture, optional] Predic-
tor object for the surface tension of liquid mixtures, [-]

Examples

Create a package from CO2 and n-hexane, with ideal-gas heat capacities provided while excluding all other
properties:

>>> constants = ChemicalConstantsPackage(CASs=['124-38-9', '110-54-3'], MWs=[44.

˓→0095, 86.17536], names=['carbon dioxide', 'hexane'], omegas=[0.2252, 0.2975],␣

˓→Pcs=[7376460.0, 3025000.0], Tbs=[194.67, 341.87], Tcs=[304.2, 507.6], Tms=[216.65,

˓→ 178.075])

>>> correlations = PropertyCorrelationsPackage(constants=constants, skip_

˓→missing=True, HeatCapacityGases=[HeatCapacityGas(poly_fit=(50.0, 1000.0, [-3.

˓→1115474168865828e-21, 1.39156078498805e-17, -2.5430881416264243e-14, 2.

˓→4175307893014295e-11, -1.2437314771044867e-08, 3.1251954264658904e-06, -0.

˓→00021220221928610925, 0.000884685506352987, 29.266811602924644])),␣

˓→HeatCapacityGas(poly_fit=(200.0, 1000.0, [1.3740654453881647e-21, -8.

˓→344496203280677e-18, 2.2354782954548568e-14, -3.4659555330048226e-11, 3.

˓→410703030634579e-08, -2.1693611029230923e-05, 0.008373280796376588, -1.

˓→356180511425385, 175.67091124888998]))])

Create a package from various data files, creating all property objects:

>>> correlations = PropertyCorrelationsPackage(constants=constants, skip_

˓→missing=False)

Attributes
pure_correlations [tuple(str)] List of all pure component property objects, [-]

Methods

subset(idxs) Method to construct a new PropertyCorrelation-

sPackage that removes all components not specified
in the idxs argument.

__add__(b)
Method to create a new PropertyCorrelationsPackage object from two other
PropertyCorrelationsPackage objects.
Returns
new [PropertyCorrelationsPackage] New object, [-]

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Examples

>>> a = ChemicalConstantsPackage.correlations_from_IDs(IDs=['water', 'hexane'])

>>> b = ChemicalConstantsPackage.correlations_from_IDs(IDs=['toluene'])
>>> c = a + b

subset(idxs)
Method to construct a new PropertyCorrelationsPackage that removes all components not specified in the
idxs argument.
Parameters
idxs [list[int] or Slice or None] Indexes of components that should be included; if None, all
components will be included , [-]
Returns
subset_correlations [PropertyCorrelationsPackage] Object with components, [-]

7.4.3 Sample Constants and Correlations

thermo.chemical_package.iapws_constants = ChemicalConstantsPackage(CASs=['7732-18-5'],
MWs=[18.015268], omegas=[0.344], Pcs=[22064000.0], Tcs=[647.096])
ChemicalConstantsPackage : Object intended to hold the IAPWS-95 water constants for use with the
thermo.phases.IAPWS95 phase object.
thermo.chemical_package.iapws_correlations =
<thermo.chemical_package.PropertyCorrelationsPackage object>
PropertyCorrelationsPackage: IAPWS correlations and properties, [-]
thermo.chemical_package.lemmon2000_constants =
ChemicalConstantsPackage(CASs=['132259-10-0'], MWs=[28.9586], omegas=[0.0335],
Pcs=[3785020.0], Tcs=[132.6312])
ChemicalConstantsPackage : Object intended to hold the Lemmon (2000) air constants for use with the
thermo.phases.DryAirLemmon phase object.
thermo.chemical_package.lemmon2000_correlations =
<thermo.chemical_package.PropertyCorrelationsPackage object>
PropertyCorrelationsPackage: Lemmon (2000) air correlations and properties, [-]

7.5 Creating Property Datasheets (thermo.datasheet)

thermo.datasheet.tabulate_constants(chemical, full=False, vertical=False)

thermo.datasheet.tabulate_gas(chemical, Tmin=None, Tmax=None, pts=10)

thermo.datasheet.tabulate_liq(chemical, Tmin=None, Tmax=None, pts=10)

thermo.datasheet.tabulate_solid(chemical, Tmin=None, Tmax=None, pts=10)

thermo.datasheet.tabulate_streams(names=None, *args, **kwargs)

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7.6 Electrochemistry (thermo.electrochem)

This module contains models for:

• Pure substance electrical conductivity lookups
• Correlations for aqueous electrolyte heat capacity, density, and viscosity
• Aqueous electrolyte conductivity
• Water equilibrium constants
• Balancing experimental ion analysis results so as to meet the electroneutrality condition
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Aqueous Electrolyte Density

• Aqueous Electrolyte Heat Capacity
• Aqueous Electrolyte Viscosity
• Aqueous Electrolyte Thermal Conductivity
• Aqueous Electrolyte Electrical Conductivity
• Pure Liquid Electrical Conductivity
• Water Dissociation Equilibrium
• Balancing Ions
• Fit Coefficients and Data

7.6.1 Aqueous Electrolyte Density

thermo.electrochem.Laliberte_density(T, ws, CASRNs)

Calculate the density of an aqueous electrolyte mixture using the form proposed by [1]. Parameters are loaded
by the function as needed. Units are Kelvin and Pa*s.
(︃ )︃−1
𝑤𝑤 ∑︁ 𝑤𝑖
𝜌𝑚 = +
𝜌𝑤 𝑖
𝜌𝑎𝑝𝑝𝑖

Parameters
T [float] Temperature of fluid [K]
ws [array] Weight fractions of fluid components other than water
CASRNs [array] CAS numbers of the fluid components other than water
Returns
rho [float] Solution density, [kg/m^3]

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Notes

Temperature range check is not used here.

References

[1]

Examples

>>> Laliberte_density(273.15, [0.0037838838], ['7647-14-5'])

1002.62501201

thermo.electrochem.Laliberte_density_mix(T, ws, c0s, c1s, c2s, c3s, c4s)

Calculate the density of an aqueous electrolyte mixture using the form proposed by [1]. All parameters must be
provided to the function. Units are Kelvin and Pa*s.
(︃ )︃−1
𝑤𝑤 ∑︁ 𝑤𝑖
𝜌𝑚 = +
𝜌𝑤 𝑖
𝜌𝑎𝑝𝑝𝑖

Parameters
T [float] Temperature of fluid [K]
ws [array] Weight fractions of fluid components other than water
c0s [list[float]] Fit coefficient, [-]
c1s [list[float]] Fit coefficient, [-]
c2s [list[float]] Fit coefficient, [-]
c3s [list[float]] Fit coefficient, [1/degC]
c4s [list[float]] Fit coefficient, [degC]
Returns
rho [float] Solution density, [kg/m^3]

References

[1]

Examples

>>> Laliberte_density_mix(T=278.15, ws=[0.00581, 0.002], c0s=[-0.00324112223655149,␣

˓→0.967814929691928], c1s=[0.0636354335906616, 5.540434135986], c2s=[1.

˓→01371399467365, 1.10374669742622], c3s=[0.0145951015210159, 0.0123340782160061],␣

˓→c4s=[3317.34854426537, 2589.61875022366])

1005.6947727219

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thermo.electrochem.Laliberte_density_i(T, w_w, c0, c1, c2, c3, c4)

Calculate the density of a solute using the form proposed by Laliberte [1]. Parameters are needed, and a temper-
ature, and water fraction. Units are Kelvin and Pa*s.

(𝑐0 [1 − 𝑤𝑤 ] + 𝑐1 ) exp(10−6 [𝑡 + 𝑐4 ]2 )
𝜌𝑎𝑝𝑝,𝑖 =
(1 − 𝑤𝑤 ) + 𝑐2 + 𝑐3 𝑡

Parameters
T [float] Temperature of fluid [K]
w_w [float] Weight fraction of water in the solution, [-]
c0 [float] Fit coefficient, [-]
c1 [float] Fit coefficient, [-]
c2 [float] Fit coefficient, [-]
c3 [float] Fit coefficient, [1/degC]
c4 [float] Fit coefficient, [degC]
Returns
rho_i [float] Solute partial density, [kg/m^3]

Notes

Temperature range check is not used here.

References

[1]

Examples

>>> params = [-0.00324112223655149, 0.0636354335906616, 1.01371399467365, 0.

˓→0145951015210159, 3317.34854426537]

>>> Laliberte_density_i(273.15+0, 1-0.0037838838, *params)

3761.8917585

thermo.electrochem.Laliberte_density_w(T )
Calculate the density of water using the form proposed by [1]. No parameters are needed, just a temperature.
Units are Kelvin and kg/m^3.

[(−2.8054253 × 10−10 · 𝑡 + 1.0556302 × 10−7 )𝑡 − 4.6170461 × 10−5 ]𝑡 − 0.0079870401 𝑡 + 16.945176 𝑡 + 999.83

{︀(︀ )︀ }︀
𝜌𝑤 =
1 + 0.01687985 · 𝑡
Parameters
T [float] Temperature of fluid [K]
Returns
rho_w [float] Water density, [kg/m^3]

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Notes

Original source not cited No temperature range is used.

References

[1]

Examples

>>> Laliberte_density_w(298.15)
997.0448954179155
>>> Laliberte_density_w(273.15 + 50)
988.0362916114763

7.6.2 Aqueous Electrolyte Heat Capacity

thermo.electrochem.Laliberte_heat_capacity(T, ws, CASRNs)

Calculate the heat capacity of an aqueous electrolyte mixture using the form proposed by [1]. Parameters are
loaded by the function as needed.
∑︁
𝐶𝑝𝑚 = 𝑤𝑤 𝐶𝑝𝑤 + 𝑤𝑖 𝐶𝑝𝑖

Parameters
T [float] Temperature of fluid [K]
ws [array] Weight fractions of fluid components other than water
CASRNs [array] CAS numbers of the fluid components other than water
Returns
Cp [float] Solution heat capacity, [J/kg/K]

Notes

A temperature range check is not included in this function. Units are Kelvin and J/kg/K.

References

[1]

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Examples

>>> Laliberte_heat_capacity(273.15+1.5, [0.00398447], ['7647-14-5'])

4186.575407596064

thermo.electrochem.Laliberte_heat_capacity_mix(T, ws, a1s, a2s, a3s, a4s, a5s, a6s)

Calculate the heat capacity of an aqueous electrolyte mixture using the form proposed by [1]. All parameters
must be provided to this function.
∑︁
𝐶𝑝𝑚 = 𝑤𝑤 𝐶𝑝𝑤 + 𝑤𝑖 𝐶𝑝𝑖
Parameters
T [float] Temperature of fluid [K]
ws [array] Weight fractions of fluid components other than water
CASRNs [array] CAS numbers of the fluid components other than water
Returns
Cp [float] Solution heat capacity, [J/kg/K]

Notes

A temperature range check is not included in this function. Units are Kelvin and J/kg/K.

References

[1]

Examples

>>> Laliberte_heat_capacity_mix(T=278.15, ws=[0.00581, 0.002], a1s=[-0.

˓→0693559668993322, -0.103713247177424], a2s=[-0.0782134167486952, -0.

˓→0647453826944371], a3s=[3.84798479408635, 2.92191453087969], a4s=[-11.

˓→2762109247072, -5.48799065938436], a5s=[8.73187698542672, 2.41768600041476],␣

˓→a6s=[1.81245930472755, 1.32062411084408])

4154.788562680796

thermo.electrochem.Laliberte_heat_capacity_i(T, w_w, a1, a2, a3, a4, a5, a6)

Calculate the heat capacity of a solute using the form proposed by [1] Parameters are needed, and a temperature,
and water fraction.
𝐶𝑝𝑖 = 𝑎1 𝑒𝛼 + 𝑎5 (1 − 𝑤𝑤 )𝑎6

𝛼 = 𝑎2 𝑡 + 𝑎3 exp(0.01𝑡) + 𝑎4 (1 − 𝑤𝑤 )
Parameters
T [float] Temperature of fluid [K]
w_w [float] Weight fraction of water in the solution
a1-a6 [floats] Function fit parameters
Returns
Cp_i [float] Solute partial heat capacity, [J/kg/K]

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Notes

Units are Kelvin and J/kg/K. Temperature range check is not used here.

References

[1]

Examples

>>> params = [-0.0693559668993322, -0.0782134167486952, 3.84798479408635, -11.

˓→2762109247072, 8.73187698542672, 1.81245930472755]

>>> Laliberte_heat_capacity_i(1.5+273.15, 1-0.00398447, *params)

-2930.73539458

thermo.electrochem.Laliberte_heat_capacity_w(T )
Calculate the heat capacity of pure water in a fast but similar way as in [1]. [1] suggested the following inter-
polatative scheme, using points calculated from IAPWS-97 at a pressure of 0.1 MPa up to 95 °C and then at
saturation pressure. The maximum temperature of [1] is 140 °C.
(︂ )︂ (︂ )︂ (︂ )︂
𝑡 − 𝑡1 (𝐶𝑝3 − 2𝐶𝑝2 + 𝐶𝑝1 ) 𝑡 − 𝑡1 𝑡 − 𝑡1
𝐶𝑝𝑤 = 𝐶𝑝1 + (𝐶𝑝2 − 𝐶𝑝1 ) + −1
𝑡2 − 𝑡1 2 𝑡2 − 𝑡1 𝑡2 − 𝑡1

In this implementation, the heat capacity of water is calculated from a chebyshev approximation of the scheme
of [1] up to ~92 °C and then the heat capacity comes directly from IAPWS-95 at higher temperatures, also at the
saturation pressure. There is no discontinuity between the methods.
Parameters
T [float] Temperature of fluid [K]
Returns
Cp_w [float] Water heat capacity, [J/kg/K]

Notes

Units are Kelvin and J/kg/K.

References

[1]

Examples

>>> Laliberte_heat_capacity_w(273.15+3.56)
4208.878727051538

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7.6.3 Aqueous Electrolyte Viscosity

thermo.electrochem.Laliberte_viscosity(T, ws, CASRNs)

Calculate the viscosity of an aqueous mixture using the form proposed by [1]. Parameters are loaded by the
function as needed. Units are Kelvin and Pa*s.
𝑤𝑖
𝜇𝑚 = 𝜇𝑤
𝑤 Π𝜇𝑖
𝑤

Parameters
T [float] Temperature of fluid, [K]
ws [array] Weight fractions of fluid components other than water, [-]
CASRNs [array] CAS numbers of the fluid components other than water, [-]
Returns
mu [float] Viscosity of aqueous mixture, [Pa*s]

Notes

Temperature range check is not used here. Check is performed using NaCl at 5 degC from the first value in [1]’s
spreadsheet.

References

[1]

Examples

>>> Laliberte_viscosity(273.15+5, [0.005810], ['7647-14-5'])

0.0015285828581961414

thermo.electrochem.Laliberte_viscosity_mix(T, ws, v1s, v2s, v3s, v4s, v5s, v6s)

Calculate the viscosity of an aqueous mixture using the form proposed by [1]. All parameters must be provided
in this implementation.
𝑤𝑖
𝜇𝑚 = 𝜇𝑤
𝑤 Π𝜇𝑖
𝑤

Parameters
T [float] Temperature of fluid, [K]
ws [array] Weight fractions of fluid components other than water, [-]
v1s [list[float]] Fit parameter, [-]
v2s [list[float]] Fit parameter, [-]
v3s [list[float]] Fit parameter, [-]
v4s [list[float]] Fit parameter, [1/degC]
v5s [list[float]] Fit parameter, [-]
v6s [list[float]] Fit parameter, [-]
Returns
mu [float] Viscosity of aqueous mixture, [Pa*s]

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References

[1]

Examples

>>> Laliberte_viscosity_mix(T=278.15, ws=[0.00581, 0.002], v1s=[16.221788633396, 69.

˓→5769240055845], v2s=[1.32293086770011, 4.17047793905946], v3s=[1.48485985010431,␣

˓→3.57817553622189], v4s=[0.00746912559657377, 0.0116677996754397], v5s=[30.

˓→7802007540575, 13897.6652650556], v6s=[2.05826852322558, 20.8027689840251])

0.0015377348091189648

thermo.electrochem.Laliberte_viscosity_i(T, w_w, v1, v2, v3, v4, v5, v6)

Calculate the viscosity of a solute using the form proposed by [1] Parameters are needed, and a temperature.
Units are Kelvin and Pa*s.
(︁ 𝑣2
)︁
exp 𝑣1 (1−𝑤 𝑤)
𝑣4 𝑡+1
+𝑣3

𝜇𝑖 =
𝑣5 (1 − 𝑤𝑤 )𝑣6 + 1

Parameters
T [float] Temperature of fluid, [K]
w_w [float] Weight fraction of water in the solution, [-]
v1 [float] Fit parameter, [-]
v2 [float] Fit parameter, [-]
v3 [float] Fit parameter, [-]
v4 [float] Fit parameter, [1/degC]
v5 [float] Fit parameter, [-]
v6 [float] Fit parameter, [-]
Returns
mu_i [float] Solute partial viscosity, [Pa*s]

Notes

Temperature range check is outside of this function. Check is performed using NaCl at 5 degC from the first
value in [1]’s spreadsheet.

References

[1]

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Examples

>>> params = [16.221788633396, 1.32293086770011, 1.48485985010431, 0.

˓→00746912559657377, 30.7802007540575, 2.05826852322558]

>>> Laliberte_viscosity_i(273.15+5, 1-0.005810, *params)

0.004254025533308794

thermo.electrochem.Laliberte_viscosity_w(T )
Calculate the viscosity of a water using the form proposed by [1]. No parameters are needed, just a temperature.
Units are Kelvin and Pa*s. t is temperature in degrees Celcius.
𝑡 + 246
𝜇𝑤 =
(0.05594𝑡 + 5.2842)𝑡 + 137.37
Parameters
T [float] Temperature of fluid, [K]
Returns
mu_w [float] Water viscosity, [Pa*s]

Notes

Original source or pure water viscosity is not cited. No temperature range is given for this equation.

References

[1]

Examples

>>> Laliberte_viscosity_w(298)
0.000893226448703328

7.6.4 Aqueous Electrolyte Thermal Conductivity

thermo.electrochem.thermal_conductivity_Magomedov(T, P, ws, CASRNs, k_w)

Calculate the thermal conductivity of an aqueous mixture of electrolytes using the form proposed by Magomedov
[1]. Parameters are loaded by the function as needed. Function will fail if an electrolyte is not in the database.
[︃ 𝑛
]︃ 𝑛
∑︁ ∑︁
𝜆 = 𝜆𝑤 1 − 𝐴𝑖 (𝑤𝑖 + 2 × 10−4 𝑤𝑖3 ) − 2 × 10−8 𝑃 𝑇 𝑤𝑖
𝑖=1 𝑖=1

Parameters
T [float] Temperature of liquid [K]
P [float] Pressure of the liquid [Pa]
ws [array] Weight fractions of liquid components other than water
CASRNs [array] CAS numbers of the liquid components other than water
k_w [float] Liquid thermal condiuctivity or pure water at T and P, [W/m/K]

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Returns
kl [float] Liquid thermal condiuctivity, [W/m/K]

Notes

Range from 273 K to 473 K, P from 0.1 MPa to 100 MPa. C from 0 to 25 mass%. Internal untis are MPa for
pressure and weight percent.
An example is sought for this function. It is not possible to reproduce the author’s values consistently.

References

[1]

Examples

>>> thermal_conductivity_Magomedov(293., 1E6, [.25], ['7758-94-3'], k_w=0.59827)

0.548654049375

thermo.electrochem.Magomedov_mix(T, P, ws, Ais, k_w)

Calculate the thermal conductivity of an aqueous mixture of electrolytes using the correlation proposed by
Magomedov [1]. All coefficients and the thermal conductivity of pure water must be provided.
[︃ 𝑛
]︃ 𝑛
∑︁ ∑︁
𝜆 = 𝜆𝑤 1 − 𝐴𝑖 (𝑤𝑖 + 2 × 10−4 𝑤𝑖3 ) − 2 × 10−8 𝑃 𝑇 𝑤𝑖
𝑖=1 𝑖=1

Parameters
T [float] Temperature of liquid [K]
P [float] Pressure of the liquid [Pa]
ws [list[float]] Weight fractions of liquid components other than water, [-]
Ais [list[float]] Ai coefficients which were regressed, [-]
k_w [float] Liquid thermal condiuctivity or pure water at T and P, [W/m/K]
Returns
kl [float] Liquid thermal condiuctivity, [W/m/K]

Notes

Range from 273 K to 473 K, P from 0.1 MPa to 100 MPa. C from 0 to 25 mass%. Internal untis are MPa for
pressure and weight percent.

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References

[1]

Examples

>>> Magomedov_mix(293., 1E6, [.25], [0.00294], k_w=0.59827)

0.548654049375

7.6.5 Aqueous Electrolyte Electrical Conductivity

thermo.electrochem.dilute_ionic_conductivity(ionic_conductivities, zs, rhom)

This function handles the calculation of the electrical conductivity of a dilute electrolytic aqueous solution. Re-
quires the mole fractions of each ion, the molar density of the whole mixture, and ionic conductivity coefficients
for each ion.
∑︁
𝜆= 𝜆∘𝑖 𝑧𝑖 𝜌𝑚
𝑖

Parameters
ionic_conductivities [list[float]] Ionic conductivity coefficients of each ion in the mixture
[m^2*S/mol]
zs [list[float]] Mole fractions of each ion in the mixture, [-]
rhom [float] Overall molar density of the solution, [mol/m^3]
Returns
kappa [float] Electrical conductivity of the fluid, [S/m]

Notes

The ionic conductivity coefficients should not be equivalent coefficients; for example, 0.0053 m^2*S/mol is the
equivalent conductivity coefficient of Mg+2, but this method expects twice its value - 0.0106. Both are reported
commonly in literature.
Water can be included in this caclulation by specifying a coefficient of 0. The conductivity of any electrolyte
eclipses its own conductivity by many orders of magnitude. Any other solvents present will affect the conductivity
extensively and there are few good methods to predict this effect.

References

[1]

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Examples

Complex mixture of electrolytes [‘Cl-’, ‘HCO3-’, ‘SO4-2’, ‘Na+’, ‘K+’, ‘Ca+2’, ‘Mg+2’]:

>>> ionic_conductivities = [0.00764, 0.00445, 0.016, 0.00501, 0.00735, 0.0119, 0.

˓→01061]

>>> zs = [0.03104, 0.00039, 0.00022, 0.02413, 0.0009, 0.0024, 0.00103]

>>> dilute_ionic_conductivity(ionic_conductivities=ionic_conductivities, zs=zs,␣
˓→rhom=53865.9)

22.05246783663

thermo.electrochem.conductivity_McCleskey(T, M, lambda_coeffs, A_coeffs, B, multiplier, rho=1000.0)

This function handles the calculation of the electrical conductivity of an electrolytic aqueous solution with one
electrolyte in solution. It handles temperature dependency and concentrated solutions. Requires the temperature
of the solution; its molality, and four sets of coefficients lambda_coeffs, A_coeffs, B, and multiplier.
𝜅
Λ=
𝐶
𝑚1/2
Λ = Λ0 (𝑡) − 𝐴(𝑡)
1 + 𝐵𝑚1/2
∘ 2
Λ (𝑡) = 𝑐1 𝑡 + 𝑐2 𝑡 + 𝑐3
𝐴(𝑡) = 𝑑1 𝑡2 + 𝑑2 𝑡 + 𝑑3

In the above equations, t is temperature in degrees Celcius; m is molality in mol/kg, and C is the concentration
of the elctrolytes in mol/m^3, calculated as the product of density and molality.
Parameters
T [float] Temperature of the solution, [K]
M [float] Molality of the solution with respect to one electrolyte (mol solute / kg solvent),
[mol/kg]
lambda_coeffs [list[float]] List of coefficients for the polynomial used to calculate lambda;
length-3 coefficients provided in [1], [-]
A_coeffs [list[float]] List of coefficients for the polynomial used to calculate A; length-3 coeffi-
cients provided in [1], [-]
B [float] Empirical constant for an electrolyte, [-]
multiplier [float] The multiplier to obtain the absolute conductivity from the equivalent con-
ductivity; ex 2 for CaCl2, [-]
rho [float, optional] The mass density of the aqueous mixture, [kg/m^3]
Returns
kappa [float] Electrical conductivity of the solution at the specified molality and temperature
[S/m]

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Notes

Coefficients provided in [1] result in conductivity being calculated in units of mS/cm; they are converted to S/m
before returned.

References

[1]

Examples

A 0.5 wt% solution of CaCl2, conductivity calculated in mS/cm

>>> conductivity_McCleskey(T=293.15, M=0.045053, A_coeffs=[.03918, 3.905,

... 137.7], lambda_coeffs=[0.01124, 2.224, 72.36], B=3.8, multiplier=2)
0.8482584585108555

thermo.electrochem.ionic_strength(mis, zis)
Calculate the ionic strength of a solution in one of two ways, depending on the inputs only. For Pitzer and
Bromley models, mis should be molalities of each component. For eNRTL models, mis should be mole fractions
of each electrolyte in the solution. This will sum to be much less than 1.
1 ∑︁
𝐼= 𝑀𝑖 𝑧𝑖2
2
1 ∑︁
𝐼= 𝑥𝑖 𝑧𝑖2
2
Parameters
mis [list] Molalities of each ion, or mole fractions of each ion [mol/kg or -]
zis [list] Charges of each ion [-]
Returns
I [float] ionic strength, [?]

References

[1], [2]

Examples

>>> ionic_strength([0.1393, 0.1393], [1, -1])

0.1393

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7.6.6 Pure Liquid Electrical Conductivity

thermo.electrochem.conductivity(CASRN, method=None)
This function handles the retrieval of a chemical’s conductivity. Lookup is based on CASRNs. Will automatically
select a data source to use if no method is provided; returns None if the data is not available.
Function has data for approximately 100 chemicals.
Parameters
CASRN [string] CASRN [-]
Returns
kappa [float] Electrical conductivity of the fluid, [S/m]
T [float or None] Temperature at which conductivity measurement was made or None if not
available, [K]
Other Parameters
method [string, optional] A string for the method name to use, as defined by constants in con-
ductivity_methods

Notes

Only one source is available in this function. It is:

• ‘LANGE_COND’ which is from Lange’s Handbook, Table 8.34 Electrical Conductivity of Various Pure
Liquids’, a compillation of data in [1]. The individual datapoints in this source are not cited at all.

References

[1]

Examples

>>> conductivity('7732-18-5')
(4e-06, 291.15)

thermo.electrochem.conductivity_methods(CASRN)
Return all methods available to obtain electrical conductivity for the specified chemical.
Parameters
CASRN [str] CASRN, [-]
Returns
methods [list[str]] Methods which can be used to obtain electrical conductivity with the given
inputs.
See also:

conductivity

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thermo.electrochem.conductivity_all_methods = ['LANGE_COND']
Built-in mutable sequence.
If no argument is given, the constructor creates a new empty list. The argument must be an iterable if specified.

7.6.7 Water Dissociation Equilibrium

thermo.electrochem.Kweq_Arcis_Tremaine_Bandura_Lvov(T, rho_w)
Calculates equilibrium constant for OH- and H+ in water, according to [1].

𝑄 = 𝜌 exp(𝛼0 + 𝛼1 𝑇 −1 + 𝛼2 𝑇 −2 𝜌2/3 )
[︂ ]︂
𝑄 −1 𝐺 18.015268
− log10 𝐾𝑤 = −2𝑛 log10 (1 + 𝑄) − 𝜌(𝛽0 + 𝛽1 𝑇 + 𝛽2 𝜌) − log10 𝐾𝑤 + 2 log10
𝑄+1 1000
Parameters
T [float] Temperature of water [K]
rho_w [float] Density of water at temperature and pressure [kg/m^3]
Returns
Kweq [float] Ionization constant of water, [-]

Notes

Formulation is in terms of density in g/cm^3; density is converted internally.

n = 6; alpha0 = -0.864671; alpha1 = 8659.19; alpha2 = -22786.2; beta0 = 0.642044; beta1 = -56.8534; beta2 =
-0.375754

References

[1]

Examples

>>> -1*log10(Kweq_Arcis_Tremaine_Bandura_Lvov(600, 700))

11.138236348

thermo.electrochem.Kweq_IAPWS(T, rho_w)
Calculates equilibrium constant for OH- and H+ in water, according to [1]. This is the most recent formulation
available.

𝑄 = 𝜌 exp(𝛼0 + 𝛼1 𝑇 −1 + 𝛼2 𝑇 −2 𝜌2/3 )
[︂ ]︂
𝑄 −1 𝐺 18.015268
− log10 𝐾𝑤 = −2𝑛 log10 (1 + 𝑄) − 𝜌(𝛽0 + 𝛽1 𝑇 + 𝛽2 𝜌) − log10 𝐾𝑤 + 2 log10
𝑄+1 1000
Parameters
T [float] Temperature of water [K]
rho_w [float] Density of water at temperature and pressure [kg/m^3]
Returns
Kweq [float] Ionization constant of water, [-]

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Notes

Formulation is in terms of density in g/cm^3; density is converted internally.

n = 6; alpha0 = -0.864671; alpha1 = 8659.19; alpha2 = -22786.2; beta0 = 0.642044; beta1 = -56.8534; beta2 =
-0.375754

References

[1]

Examples

Example from IAPWS check:

>>> -1*log10(Kweq_IAPWS(600, 700))

11.203153057603775

thermo.electrochem.Kweq_IAPWS_gas(T )
Calculates equilibrium constant for OH- and H+ in water vapor, according to [1]. This is the most recent formu-
lation available.
𝐺
−𝑙𝑜𝑔10 𝐾𝑤 = 𝛾0 + 𝛾1 𝑇 −1 + 𝛾2 𝑇 −2 + 𝛾3 𝑇 −3

Parameters
T [float] Temperature of H2O [K]
Returns
K_w_G [float]

Notes

gamma0 = 6.141500E-1; gamma1 = 4.825133E4; gamma2 = -6.770793E4; gamma3 = 1.010210E7

References

[1]

Examples

>>> Kweq_IAPWS_gas(800)
1.4379721554798815e-61

thermo.electrochem.Kweq_1981(T, rho_w)
Calculates equilibrium constant for OH- and H+ in water, according to [1]. Second most recent formulation.

log10 𝐾𝑤 = 𝐴 + 𝐵/𝑇 + 𝐶/𝑇 2 + 𝐷/𝑇 3 + (𝐸 + 𝐹/𝑇 + 𝐺/𝑇 2 ) log10 𝜌𝑤

Parameters
T [float] Temperature of fluid [K]

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rho_w [float] Density of water, [kg/m^3]

Returns
Kweq [float] Ionization constant of water, [-]

Notes

Density is internally converted to units of g/cm^3.

A = -4.098; B = -3245.2; C = 2.2362E5; D = -3.984E7; E = 13.957; F = -1262.3; G = 8.5641E5

References

[1]

Examples

>>> -1*log10(Kweq_1981(600, 700))

11.274522047

7.6.8 Balancing Ions

thermo.electrochem.balance_ions(anions, cations, anion_zs=None, cation_zs=None, anion_concs=None,

cation_concs=None, rho_w=997.1, method='increase dominant',
selected_ion=None)
Performs an ion balance to adjust measured experimental ion compositions to electroneutrality. Can accept either
the actual mole fractions of the ions, or their concentrations in units of [mg/L] as well for convinience.
The default method will locate the most prevalent ion in the type of ion not in excess - and increase it until the
two ion types balance.
Parameters
anions [list(ChemicalMetadata)] List of all negatively charged ions measured as being in the
solution; ChemicalMetadata instances or simply objects with the attributes MW and charge,
[-]
cations [list(ChemicalMetadata)] List of all positively charged ions measured as being in the
solution; ChemicalMetadata instances or simply objects with the attributes MW and charge,
[-]
anion_zs [list, optional] Mole fractions of each anion as measured in the aqueous solution, [-]
cation_zs [list, optional] Mole fractions of each cation as measured in the aqueous solution, [-]
anion_concs [list, optional] Concentrations of each anion in the aqueous solution in the units
often reported (for convinience only) [mg/L]
cation_concs [list, optional] Concentrations of each cation in the aqueous solution in the units
often reported (for convinience only) [mg/L]
rho_w [float, optional] Density of the aqueous solutionr at the temperature and pressure the
anion and cation concentrations were measured (if specified), [kg/m^3]

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method [str, optional] The method to use to balance the ionimbalance; one of ‘dominant’, ‘de-
crease dominant’, ‘increase dominant’, ‘proportional insufficient ions increase’, ‘proportional
excess ions decrease’, ‘proportional cation adjustment’, ‘proportional anion adjustment’, ‘Na
or Cl increase’, ‘Na or Cl decrease’, ‘adjust’, ‘increase’, ‘decrease’, ‘makeup’].
selected_ion [ChemicalMetadata, optional] Some methods adjust only one user-specified ion;
this is that input. For the case of the ‘makeup’ method, this is a tuple of (anion, cation)
ChemicalMetadata instances and only the ion type not in excess will be used.
Returns
anions [list[ChemicalMetadata]] List of all negatively charged ions measured as being in the so-
lution; ChemicalMetadata instances after potentially adding in an ion which was not present
but specified by the user, [-]
cations [list[ChemicalMetadata]] List of all positively charged ions measured as being in the so-
lution; ChemicalMetadata instances after potentially adding in an ion which was not present
but specified by the user, [-]
anion_zs [list[float],] Mole fractions of each anion in the aqueous solution after the charge bal-
ance, [-]
cation_zs [list[float]] Mole fractions of each cation in the aqueous solution after the charge bal-
ance, [-]
z_water [float[float]] Mole fraction of the water in the solution, [-]

Notes

The methods perform the charge balance as follows:

• ‘dominant’ : The ion with the largest mole fraction in solution has its concentration adjusted up or down
as necessary to balance the solution.
• ‘decrease dominant’ : The ion with the largest mole fraction in the type of ion with excess charge has its
own mole fraction decreased to balance the solution.
• ‘increase dominant’ : The ion with the largest mole fraction in the type of ion with insufficient charge has
its own mole fraction decreased to balance the solution.
• ‘proportional insufficient ions increase’ : The ion charge type which is present insufficiently has each of
the ions mole fractions increased proportionally until the solution is balanced.
• ‘proportional excess ions decrease’ : The ion charge type which is present in excess has each of the ions
mole fractions decreased proportionally until the solution is balanced.
• ‘proportional cation adjustment’ : All cations have their mole fractions increased or decreased proportion-
ally as necessary to balance the solution.
• ‘proportional anion adjustment’ : All anions have their mole fractions increased or decreased proportionally
as necessary to balance the solution.
• ‘Na or Cl increase’ : Either Na+ or Cl- is added to the solution until the solution is balanced; the species
will be added if they were not present initially as well.
• ‘Na or Cl decrease’ : Either Na+ or Cl- is removed from the solution until the solution is balanced; the
species will be added if they were not present initially as well.
• ‘adjust’ : An ion specified with the parameter selected_ion has its mole fraction increased or decreased
as necessary to balance the solution. An exception is raised if the specified ion alone cannot balance the
solution.

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• ‘increase’ : An ion specified with the parameter selected_ion has its mole fraction increased as necessary
to balance the solution. An exception is raised if the specified ion alone cannot balance the solution.
• ‘decrease’ : An ion specified with the parameter selected_ion has its mole fraction decreased as necessary
to balance the solution. An exception is raised if the specified ion alone cannot balance the solution.
• ‘makeup’ : Two ions ase specified as a tuple with the parameter selected_ion. Whichever ion type is present
in the solution insufficiently is added; i.e. if the ions were Mg+2 and Cl-, and there was too much negative
charge in the solution, Mg+2 would be added until the solution was balanced.

Examples

>>> anions_n = ['Cl-', 'HCO3-', 'SO4-2']

>>> cations_n = ['Na+', 'K+', 'Ca+2', 'Mg+2']
>>> cations = [identifiers.pubchem_db.search_name(i) for i in cations_n]
>>> anions = [identifiers.pubchem_db.search_name(i) for i in anions_n]
>>> an_res, cat_res, an_zs, cat_zs, z_water = balance_ions(anions, cations,
... anion_zs=[0.02557, 0.00039, 0.00026], cation_zs=[0.0233, 0.00075,
... 0.00262, 0.00119], method='proportional excess ions decrease')
>>> an_zs
[0.02557, 0.00039, 0.00026]
>>> cat_zs
[0.01948165456267761, 0.0006270918850647299, 0.0021906409851594564, 0.
˓→0009949857909693717]

>>> z_water
0.9504856267761288

7.6.9 Fit Coefficients and Data

All of these coefficients are lazy-loaded, so they must be accessed as an attribute of this module.

In [1]: from thermo.electrochem import Magomedovk_thermal_cond, cond_data_McCleskey, CRC_

˓→aqueous_thermodynamics, electrolyte_dissociation_reactions, Laliberte_data

In [2]: Magomedovk_thermal_cond
Out[2]:
Formula Chemical Ai
CASRN
497-19-8 Na2CO3 Sodium carbonate -0.00050
584-08-7 K2CO3 Potassium carbonate 0.00160
7447-39-4 CuCl2 Cuprous chloride 0.00360
7488-54-2 Rb2SO4 Rubidium sulfate 0.00134
7601-89-0 NaClO4 Sodium perchlorate 0.00250
7646-79-9 CoCl2 Cobaltous chloride 0.00320
7664-93-9 H2SO4 Acid sulfate 0.00305
7699-45-8 ZnBr2 Zinc bromide 0.00410
7718-54-9 NiCl2 Nickelous chloride 0.00330
7758-94-3 FeCl2 Ferrous chloride 0.00294
7761-88-8 AgNO3 Silver nitrate 0.00190
7775-09-9 NaClO3 Sodium chlorate 0.00240
7778-50-9 K2Cr2O7 Potassium dichromate 0.00188
7786-81-4 NiSO4 Nickelous sulfate 0.00140
(continues on next page)

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(continued from previous page)

7789-00-6 K2CrO4 Potassium chromate 0.00130
7789-23-3 KF Potassium fluoride 0.00180
7789-38-0 NaBrO3 Sodium bromate 0.00170
7789-39-1 RbBr Rubidium bromide 0.00305
7789-42-6 CdBr2 Cadmium bromide 0.00274
7789-46-0 FeBr2 Ferrous bromide 0.00375
7790-29-6 RbI Rubidium iodide 0.00322
7790-80-9 CdI2 Cadmium iodide 0.00302
7791-11-9 RbCl Rubidium chloride 0.00238
10042-76-9 Sr(NO3)2 Strontium nitrate 0.00153
10043-01-3 Al2(SO4)3 Aluminum sulfate 0.00335
10099-74-8 Pb(NO3)2 Lead nitrate 0.00138
10102-68-8 CaI2 Calcium iodide 0.00340
10139-47-6 ZnI2 Zinc iodide 0.00410
10325-94-7 Cd(NO3)2 Cadmium nitrate 0.00155
10377-51-2 LiI Lithium iodide 0.00435
10377-58-9 MgI2 Magnesium iodide 0.00417
10476-81-0 SrBr2 Strontium bromide 0.00290
10476-85-4 SrCl2 Strontium chloride 0.00170
10476-86-5 SrI2 Strontium iodide 0.00311
12027-06-4 NH4I Ammonium iodide 0.00480
13126-12-0 RbNO3 Rubidium nitrate 0.00214
13462-88-9 NiBr2 Nickelous bromide 0.00396
13462-90-3 NiI2 Nickelous iodide 0.00393
15238-00-3 CoI2 Cobaltous iodide 0.00384

In [3]: cond_data_McCleskey
Out[3]:
formula c1 c2 ... d3 B multiplier
CASRN ...
7447-40-7 KCl 0.009385 2.533 ... 44.11 1.70 1
7647-14-5 NaCl 0.008967 2.196 ... 44.55 1.30 1
7647-01-0 HCl -0.006766 6.614 ... 48.53 0.01 1
7447-41-8 LiCl 0.008784 1.996 ... 42.79 1.00 1
7647-17-8 CsCl 0.010080 2.479 ... 41.29 1.40 1
12125-02-9 NH4Cl 0.006575 2.684 ... 30.00 0.70 1
10043-52-4 CaCl2 0.011240 2.224 ... 137.70 3.80 2
7786-30-3 MgCl2 0.009534 2.247 ... 129.80 3.10 2
10361-37-2 BaCl2 0.010380 2.346 ... 111.80 2.40 2
10476-85-4 SrCl2 0.009597 2.279 ... 60.18 0.80 2
7664-93-9 H2SO4 -0.019850 7.421 ... 1869.00 11.50 2
7757-82-6 Na2SO4 0.009501 2.317 ... 135.50 2.20 2
7778-80-5 K2SO4 0.008819 2.872 ... 247.10 5.30 2
10294-54-9 Cs2SO4 0.012730 2.457 ... 187.40 3.30 2
7778-18-9 CaSO4 0.011920 2.564 ... 644.40 9.60 2
7646-93-7 KHSO4 -0.003092 9.759 ... 1776.00 8.20 1
298-14-6 KHCO3 0.007807 2.040 ... 38.58 0.90 1
584-08-7 K2CO3 0.011450 2.726 ... 81.12 2.10 2
144-55-8 NaHCO3 0.012600 1.543 ... 52.94 1.10 1
497-19-8 Na2CO3 0.022960 5.211 ... 455.80 4.80 2
1310-73-2 NaOH 0.006936 3.872 ... 56.76 0.20 1
7681-49-4 NaF 0.007346 2.032 ... 69.99 2.30 1
(continues on next page)

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7789-23-3 KF 0.007451 2.294 ... 39.40 0.90 1
7758-02-3 KBr 0.007076 2.612 ... 29.49 0.60 1
7757-79-1 KNO3 0.009117 2.309 ... 49.12 0.70 1
7779-88-6 Zn(NO3)2 0.015260 4.519 ... 302.90 4.00 2

[26 rows x 9 columns]

In [4]: CRC_aqueous_thermodynamics
Out[4]:
Formula Name ... S(aq) Cp(aq)
CAS ...
57-12-5 CN- Cyanide ion ... 94.1 NaN
71-47-6 CHOO- Formate ion ... 92.0 -87.9
71-50-1 CH3COO- Acetate ion ... 86.6 -6.3
71-52-3 HCO3- Bicarbonate ion ... 91.2 NaN
302-04-5 SCN- Thiocyanate ion ... 144.3 -40.2
... ... ... ... ... ...
117412-24-5 BeO2-2 Beryllium dioxide ion ... -159.0 NaN
127622-32-6 Y(OH)+2 Yttrium hydroxide ion ... NaN NaN
129466-35-9 Te(OH)3+ Tellurium(IV) trihydroxide ion ... 111.7 NaN
186449-38-7 InOH+2 Indium hydroxide ion ... -88.0 NaN
2099995000-00-0 Y2(OH)2+4 Yttrium dihydroxide ion ... NaN NaN

[173 rows x 7 columns]

In [5]: electrolyte_dissociation_reactions
Out[5]:
Electrolyte name Electrolyte CAS ... Cation charge Cation count
0 Diammonium Hydrogen phosphate 7783-28-0 ... 1 2
1 Ammonium Sulfate 7783-20-2 ... 1 2
2 ammonium sulfite 10196-04-0 ... 1 2
3 Ammonium phosphate 10361-65-6 ... 1 3
4 Ammonium siliconhexafluoride 16919-19-0 ... 1 2
.. ... ... ... ... ...
259 Zinc selenite 13597-46-1 ... 2 1
260 Zinc selenate 13597-54-1 ... 2 1
261 Zinc Nitrate 7779-88-6 ... 2 1
262 Zinc Chloride 7646-85-7 ... 2 1
263 Zinc Sulfate 7733-02-0 ... 2 1

[264 rows x 11 columns]

In [6]: Laliberte_data
Out[6]:
Name Formula ... Max w.2 No of points in corr.2
CASRN ...
7783-20-2 Ammonium Sulfate (NH4)2SO4 ... NaN NaN
10043-01-3 Aluminum Sulfate Al2(SO4)3 ... NaN NaN
7446-70-0 Aluminum Chloride AlCl3 ... NaN NaN
10022-31-8 Barium Nitrate Ba(NO3)2 ... 0.047274 96.0
10361-37-2 Barium Chloride BaCl2 ... 0.248237 16.0
... ... ... ... ... ...
(continues on next page)

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(continued from previous page)

57-50-1 Sucrose Sucrose ... NaN NaN
13825-74-6 Titanyl Sulfate TiOSO4 ... NaN NaN
7779-88-6 Zinc Nitrate Zn(NO3)2 ... 0.077132 144.0
7646-85-7 Zinc Chloride ZnCl2 ... NaN NaN
7733-02-0 Zinc Sulfate ZnSO4 ... NaN NaN

[109 rows x 32 columns]

7.7 Cubic Equations of State (thermo.eos)

This module contains implementations of most cubic equations of state for pure components. This includes Peng-
Robinson, SRK, Van der Waals, PRSV, TWU and many other variants.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Base Class
• Standard Peng-Robinson Family EOSs
– Standard Peng Robinson
– Peng Robinson (1978)
– Peng Robinson Stryjek-Vera
– Peng Robinson Stryjek-Vera 2
– Peng Robinson Twu (1995)
– Peng Robinson Polynomial alpha Function
• Volume Translated Peng-Robinson Family EOSs
– Peng Robinson Translated
– Peng Robinson Translated Twu (1991)
– Peng Robinson Translated-Consistent
– Peng Robinson Translated (Pina-Martinez, Privat, and Jaubert Variant)
• Soave-Redlich-Kwong Family EOSs
– Standard SRK
– Twu SRK (1995)
– API SRK
– SRK Translated
– SRK Translated-Consistent
– SRK Translated (Pina-Martinez, Privat, and Jaubert Variant)
– MSRK Translated
• Van der Waals Equations of State
• Redlich-Kwong Equations of State

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• Ideal Gas Equation of State

• Lists of Equations of State
• Demonstrations of Concepts
– Maximum Pressure at Constant Volume
– Debug Plots to Understand EOSs

7.7.1 Base Class

class thermo.eos.GCEOS
Bases: object
Class for solving a generic Pressure-explicit three-parameter cubic equation of state. Does not implement any
parameters itself; must be subclassed by an equation of state class which uses it. Works for mixtures or pure
species for all properties except fugacity. All properties are derived with the CAS SymPy, not relying on any
derivations previously published.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 2 + 𝛿𝑉 + 𝜖
The main methods (in order they are called) are GCEOS.solve, GCEOS.set_from_PT, GCEOS.
volume_solutions, and GCEOS.set_properties_from_solution.
GCEOS.solve calls GCEOS.check_sufficient_inputs, which checks if two of T, P, and V were set. It then
solves for the remaining variable. If T is missing, method GCEOS.solve_T is used; it is parameter specific,
and so must be implemented in each specific EOS. If P is missing, it is directly calculated. If V is missing, it is
calculated with the method GCEOS.volume_solutions. At this point, either three possible volumes or one user
specified volume are known. The value of a_alpha, and its first and second temperature derivative are calculated
with the EOS-specific method GCEOS.a_alpha_and_derivatives.
If V is not provided, GCEOS.volume_solutions calculates the three possible molar volumes which are solutions
to the EOS; in the single-phase region, only one solution is real and correct. In the two-phase region, all volumes
are real, but only the largest and smallest solution are physically meaningful, with the largest being that of the
gas and the smallest that of the liquid.
GCEOS.set_from_PT is called to sort out the possible molar volumes. For the case of a user-specified V,
the possibility of there existing another solution is ignored for speed. If there is only one real volume, the
method GCEOS.set_properties_from_solution is called with it. If there are two real volumes, GCEOS.
set_properties_from_solution is called once with each volume. The phase is returned by GCEOS.
set_properties_from_solution, and the volumes is set to either GCEOS.V_l or GCEOS.V_g as appropriate.
GCEOS.set_properties_from_solution is a large function which calculates all relevant partial derivatives
and properties of the EOS. 17 derivatives and excess enthalpy and entropy are calculated first. Finally, it sets all
these properties as attibutes for either the liquid or gas phase with the convention of adding on _l or _g to the
variable names, respectively.
Attributes
T [float] Temperature of cubic EOS state, [K]
P [float] Pressure of cubic EOS state, [Pa]
a [float] a parameter of cubic EOS; formulas vary with the EOS, [Pa*m^6/mol^2]
b [float] b parameter of cubic EOS; formulas vary with the EOS, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]

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epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]

a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of 𝑎𝛼 calculated by EOS-specific method,
[J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of 𝑎𝛼 calculated by EOS-specific
method, [J^2/mol^2/Pa/K**2]
Zc [float] Critical compressibility of cubic EOS state, [-]
phase [str] One of ‘l’, ‘g’, or ‘l/g’ to represent whether or not there is a liquid-like solution,
vapor-like solution, or both available, [-]
raw_volumes [list[(float, complex), 3]] Calculated molar volumes from the volume solver; de-
pending on the state and selected volume solver, imaginary volumes may be represented by
0 or -1j to save the time of actually calculating them, [m^3/mol]
V_l [float] Liquid phase molar volume, [m^3/mol]
V_g [float] Vapor phase molar volume, [m^3/mol]
V [float or None] Molar volume specified as input; otherwise None, [m^3/mol]
Z_l [float] Liquid phase compressibility, [-]
Z_g [float] Vapor phase compressibility, [-]
PIP_l [float] Liquid phase phase identification parameter, [-]
PIP_g [float] Vapor phase phase identification parameter, [-]
dP_dT_l [float] Liquid phase temperature derivative of pressure at constant volume, [Pa/K].

𝑎 𝑑𝛼(𝑇 )
(︂ )︂
𝜕𝑃 𝑅
= − 2 𝑑𝑇
𝜕𝑇 𝑉 𝑉 −𝑏 𝑉 +𝑉𝛿+𝜖

dP_dT_g [float] Vapor phase temperature derivative of pressure at constant volume, [Pa/K].

𝑎 𝑑𝛼(𝑇 )
(︂ )︂
𝜕𝑃 𝑅
= − 2 𝑑𝑇
𝜕𝑇 𝑉 𝑉 −𝑏 𝑉 +𝑉𝛿+𝜖

dP_dV_l [float] Liquid phase volume derivative of pressure at constant temperature,

[Pa*mol/m^3].
(︂ )︂
𝜕𝑃 𝑅𝑇 𝑎 (−2𝑉 − 𝛿) 𝛼(𝑇 )
=− 2 − 2
𝜕𝑉 𝑇 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

dP_dV_g [float] Gas phase volume derivative of pressure at constant temperature,

[Pa*mol/m^3].
(︂ )︂
𝜕𝑃 𝑅𝑇 𝑎 (−2𝑉 − 𝛿) 𝛼(𝑇 )
=− 2 − 2
𝜕𝑉 𝑇 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

dV_dT_l [float] Liquid phase temperature derivative of volume at constant pressure,

[m^3/(mol*K)].
(︂ )︂ (︀ 𝜕𝑃 )︀
𝜕𝑉
= − (︀ 𝜕𝑇
𝜕𝑃
)︀𝑉
𝜕𝑇 𝑃 𝜕𝑉 𝑇

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dV_dT_g [float] Gas phase temperature derivative of volume at constant pressure,

[m^3/(mol*K)].
(︂ )︂ (︀ 𝜕𝑃 )︀
𝜕𝑉
= − (︀ 𝜕𝑇
𝜕𝑃
)︀𝑉
𝜕𝑇 𝑃 𝜕𝑉 𝑇

dV_dP_l [float] Liquid phase pressure derivative of volume at constant temperature,

[m^3/(mol*Pa)].
(︂ )︂ (︀ 𝜕𝑉 )︀
𝜕𝑉 𝜕𝑇 𝑃
= − (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑇 𝜕𝑇 𝑉

dV_dP_g [float] Gas phase pressure derivative of volume at constant temperature,

[m^3/(mol*Pa)].
(︂ )︂ (︀ 𝜕𝑉 )︀
𝜕𝑉 𝜕𝑇 𝑃
= − (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑇 𝜕𝑇 𝑉

dT_dV_l [float] Liquid phase volume derivative of temperature at constant pressure,

[K*mol/m^3].
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑉 )︀
𝜕𝑉 𝑃 𝜕𝑇 𝑃

dT_dV_g [float] Gas phase volume derivative of temperature at constant pressure,

[K*mol/m^3]. See GCEOS.set_properties_from_solution for the formula.
dT_dP_l [float] Liquid phase pressure derivative of temperature at constant volume, [K/Pa].
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑉 𝜕𝑇 𝑉

dT_dP_g [float] Gas phase pressure derivative of temperature at constant volume, [K/Pa].
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑉 𝜕𝑇 𝑉

d2P_dT2_l [float] Liquid phase second derivative of pressure with respect to temperature at
constant volume, [Pa/K^2].
2
𝜕2𝑃 𝑎 𝑑 𝛼(𝑇 )
(︂ )︂
2
= − 2 𝑑𝑇
𝜕𝑇 2 𝑉 𝑉 +𝑉𝛿+𝜖

d2P_dT2_g [float] Gas phase second derivative of pressure with respect to temperature at con-
stant volume, [Pa/K^2].
2
𝜕2𝑃 𝑎 𝑑 𝑑𝑇
𝛼(𝑇 )
(︂ )︂
2
=−
𝜕𝑇 2 𝑉 𝑉2+𝑉𝛿+𝜖

d2P_dV2_l [float] Liquid phase second derivative of pressure with respect to volume at constant
temperature, [Pa*mol^2/m^6].
(︃ )︃
(︂ 2 )︂ 2
𝜕 𝑃 𝑅𝑇 𝑎 (2𝑉 + 𝛿) 𝛼(𝑇 ) 𝑎𝛼(𝑇 )
𝜕𝑉 2 𝑇
=2 3 − 3 + 2
(𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖) (𝑉 2 + 𝑉 𝛿 + 𝜖)

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d2P_dTdV_l [float] Liquid phase second derivative of pressure with respect to volume and then
temperature, [Pa*mol/(K*m^3)].

𝜕2𝑃 𝑎 (2𝑉 + 𝛿) 𝑑𝛼(𝑇 )

(︂ )︂
𝑅 𝑑𝑇
=− 2 + 2
𝜕𝑇 𝜕𝑉 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

d2P_dTdV_g [float] Gas phase second derivative of pressure with respect to volume and then
temperature, [Pa*mol/(K*m^3)].

𝜕2𝑃 𝑎 (2𝑉 + 𝛿) 𝑑𝛼(𝑇 )

(︂ )︂
𝑅 𝑑𝑇
=− 2 + 2
𝜕𝑇 𝜕𝑉 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

H_dep_l [float] Liquid phase departure enthalpy, [J/mol]. See GCEOS.

set_properties_from_solution for the formula.
H_dep_g [float] Gas phase departure enthalpy, [J/mol]. See GCEOS.
set_properties_from_solution for the formula.
S_dep_l [float] Liquid phase departure entropy, [J/(mol*K)]. See GCEOS.
set_properties_from_solution for the formula.
S_dep_g [float] Gas phase departure entropy, [J/(mol*K)]. See GCEOS.
set_properties_from_solution for the formula.
G_dep_l [float] Liquid phase departure Gibbs energy, [J/mol].

𝐺𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

G_dep_g [float] Gas phase departure Gibbs energy, [J/mol].

𝐺𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

Cp_dep_l [float] Liquid phase departure heat capacity, [J/(mol*K)]

𝐶𝑝,𝑑𝑒𝑝 = (𝐶𝑝 − 𝐶𝑣 )from EOS + 𝐶𝑣,𝑑𝑒𝑝 − 𝑅

Cp_dep_g [float] Gas phase departure heat capacity, [J/(mol*K)]

𝐶𝑝,𝑑𝑒𝑝 = (𝐶𝑝 − 𝐶𝑣 )from EOS + 𝐶𝑣,𝑑𝑒𝑝 − 𝑅

Cv_dep_l [float] Liquid phase departure constant volume heat capacity, [J/(mol*K)]. See
GCEOS.set_properties_from_solution for the formula.
Cv_dep_g [float] Gas phase departure constant volume heat capacity, [J/(mol*K)]. See GCEOS.
set_properties_from_solution for the formula.
c1 [float] Full value of the constant in the a parameter, set in some EOSs, [-]
c2 [float] Full value of the constant in the b parameter, set in some EOSs, [-]
A_dep_g Departure molar Helmholtz energy from ideal gas behavior for the gas phase, [J/mol].
A_dep_l Departure molar Helmholtz energy from ideal gas behavior for the liquid phase,
[J/mol].
beta_g Isobaric (constant-pressure) expansion coefficient for the gas phase, [1/K].
beta_l Isobaric (constant-pressure) expansion coefficient for the liquid phase, [1/K].

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Cp_minus_Cv_g Cp - Cv for the gas phase, [J/mol/K].

Cp_minus_Cv_l Cp - Cv for the liquid phase, [J/mol/K].
d2a_alpha_dTdP_g_V Derivative of the temperature derivative of a_alpha with respect to pres-
sure at constant volume (varying T) for the gas phase, [J^2/mol^2/Pa^2/K].
d2a_alpha_dTdP_l_V Derivative of the temperature derivative of a_alpha with respect to pres-
sure at constant volume (varying T) for the liquid phase, [J^2/mol^2/Pa^2/K].
d2H_dep_dT2_g Second temperature derivative of departure enthalpy with respect to tempera-
ture for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_g_P Second temperature derivative of departure enthalpy with respect to tem-
perature for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_g_V Second temperature derivative of departure enthalpy with respect to tem-
perature at constant volume for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_l Second temperature derivative of departure enthalpy with respect to tempera-
ture for the liquid phase, [(J/mol)/K^2].
d2H_dep_dT2_l_P Second temperature derivative of departure enthalpy with respect to tem-
perature for the liquid phase, [(J/mol)/K^2].
d2H_dep_dT2_l_V Second temperature derivative of departure enthalpy with respect to tem-
perature at constant volume for the liquid phase, [(J/mol)/K^2].
d2H_dep_dTdP_g Temperature and pressure derivative of departure enthalpy at constant pres-
sure then temperature for the gas phase, [(J/mol)/K/Pa].
d2H_dep_dTdP_l Temperature and pressure derivative of departure enthalpy at constant pres-
sure then temperature for the liquid phase, [(J/mol)/K/Pa].
d2P_drho2_g Second derivative of pressure with respect to molar density for the gas phase,
[Pa/(mol/m^3)^2].
d2P_drho2_l Second derivative of pressure with respect to molar density for the liquid phase,
[Pa/(mol/m^3)^2].
d2P_dT2_PV_g Second derivative of pressure with respect to temperature twice, but with pres-
sure held constant the first time and volume held constant the second time for the gas phase,
[Pa/K^2].
d2P_dT2_PV_l Second derivative of pressure with respect to temperature twice, but with pres-
sure held constant the first time and volume held constant the second time for the liquid
phase, [Pa/K^2].
d2P_dTdP_g Second derivative of pressure with respect to temperature and, then pressure; and
with volume held constant at first, then temperature, for the gas phase, [1/K].
d2P_dTdP_l Second derivative of pressure with respect to temperature and, then pressure; and
with volume held constant at first, then temperature, for the liquid phase, [1/K].
d2P_dTdrho_g Derivative of pressure with respect to molar density, and temperature for the
gas phase, [Pa/(K*mol/m^3)].
d2P_dTdrho_l Derivative of pressure with respect to molar density, and temperature for the
liquid phase, [Pa/(K*mol/m^3)].
d2P_dVdP_g Second derivative of pressure with respect to molar volume and then pressure for
the gas phase, [mol/m^3].

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d2P_dVdP_l Second derivative of pressure with respect to molar volume and then pressure for
the liquid phase, [mol/m^3].
d2P_dVdT_g Alias of GCEOS.d2P_dTdV_g
d2P_dVdT_l Alias of GCEOS.d2P_dTdV_l
d2P_dVdT_TP_g Second derivative of pressure with respect to molar volume and then temper-
ature at constant temperature then pressure for the gas phase, [Pa*mol/m^3/K].
d2P_dVdT_TP_l Second derivative of pressure with respect to molar volume and then temper-
ature at constant temperature then pressure for the liquid phase, [Pa*mol/m^3/K].
d2rho_dP2_g Second derivative of molar density with respect to pressure for the gas phase,
[(mol/m^3)/Pa^2].
d2rho_dP2_l Second derivative of molar density with respect to pressure for the liquid phase,
[(mol/m^3)/Pa^2].
d2rho_dPdT_g Second derivative of molar density with respect to pressure and temperature for
the gas phase, [(mol/m^3)/(K*Pa)].
d2rho_dPdT_l Second derivative of molar density with respect to pressure and temperature for
the liquid phase, [(mol/m^3)/(K*Pa)].
d2rho_dT2_g Second derivative of molar density with respect to temperature for the gas phase,
[(mol/m^3)/K^2].
d2rho_dT2_l Second derivative of molar density with respect to temperature for the liquid
phase, [(mol/m^3)/K^2].
d2S_dep_dT2_g Second temperature derivative of departure entropy with respect to tempera-
ture for the gas phase, [(J/mol)/K^3].
d2S_dep_dT2_g_V Second temperature derivative of departure entropy with respect to temper-
ature at constant volume for the gas phase, [(J/mol)/K^3].
d2S_dep_dT2_l Second temperature derivative of departure entropy with respect to tempera-
ture for the liquid phase, [(J/mol)/K^3].
d2S_dep_dT2_l_V Second temperature derivative of departure entropy with respect to temper-
ature at constant volume for the liquid phase, [(J/mol)/K^3].
d2S_dep_dTdP_g Temperature and pressure derivative of departure entropy at constant pressure
then temperature for the gas phase, [(J/mol)/K^2/Pa].
d2S_dep_dTdP_l Temperature and pressure derivative of departure entropy at constant pressure
then temperature for the liquid phase, [(J/mol)/K^2/Pa].
d2T_dP2_g Second partial derivative of temperature with respect to pressure (constant volume)
for the gas phase, [K/Pa^2].
d2T_dP2_l Second partial derivative of temperature with respect to pressure (constant temper-
ature) for the liquid phase, [K/Pa^2].
d2T_dPdrho_g Derivative of temperature with respect to molar density, and pressure for the
gas phase, [K/(Pa*mol/m^3)].
d2T_dPdrho_l Derivative of temperature with respect to molar density, and pressure for the
liquid phase, [K/(Pa*mol/m^3)].
d2T_dPdV_g Second partial derivative of temperature with respect to pressure (constant vol-
ume) and then volume (constant pressure) for the gas phase, [K*mol/(Pa*m^3)].

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d2T_dPdV_l Second partial derivative of temperature with respect to pressure (constant vol-
ume) and then volume (constant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
d2T_drho2_g Second derivative of temperature with respect to molar density for the gas phase,
[K/(mol/m^3)^2].
d2T_drho2_l Second derivative of temperature with respect to molar density for the liquid
phase, [K/(mol/m^3)^2].
d2T_dV2_g Second partial derivative of temperature with respect to volume (constant pressure)
for the gas phase, [K*mol^2/m^6].
d2T_dV2_l Second partial derivative of temperature with respect to volume (constant pressure)
for the liquid phase, [K*mol^2/m^6].
d2T_dVdP_g Second partial derivative of temperature with respect to pressure (constant vol-
ume) and then volume (constant pressure) for the gas phase, [K*mol/(Pa*m^3)].
d2T_dVdP_l Second partial derivative of temperature with respect to pressure (constant vol-
ume) and then volume (constant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
d2V_dP2_g Second partial derivative of volume with respect to pressure (constant temperature)
for the gas phase, [m^3/(Pa^2*mol)].
d2V_dP2_l Second partial derivative of volume with respect to pressure (constant temperature)
for the liquid phase, [m^3/(Pa^2*mol)].
d2V_dPdT_g Second partial derivative of volume with respect to pressure (constant tempera-
ture) and then presssure (constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
d2V_dPdT_l Second partial derivative of volume with respect to pressure (constant tempera-
ture) and then presssure (constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
d2V_dT2_g Second partial derivative of volume with respect to temperature (constant pressure)
for the gas phase, [m^3/(mol*K^2)].
d2V_dT2_l Second partial derivative of volume with respect to temperature (constant pressure)
for the liquid phase, [m^3/(mol*K^2)].
d2V_dTdP_g Second partial derivative of volume with respect to pressure (constant tempera-
ture) and then presssure (constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
d2V_dTdP_l Second partial derivative of volume with respect to pressure (constant tempera-
ture) and then presssure (constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
d3a_alpha_dT3 Method to calculate the third temperature derivative of 𝑎𝛼,
[J^2/mol^2/Pa/K^3].
da_alpha_dP_g_V Derivative of the a_alpha with respect to pressure at constant volume (vary-
ing T) for the gas phase, [J^2/mol^2/Pa^2].
da_alpha_dP_l_V Derivative of the a_alpha with respect to pressure at constant volume (vary-
ing T) for the liquid phase, [J^2/mol^2/Pa^2].
dbeta_dP_g Derivative of isobaric expansion coefficient with respect to pressure for the gas
phase, [1/(Pa*K)].
dbeta_dP_l Derivative of isobaric expansion coefficient with respect to pressure for the liquid
phase, [1/(Pa*K)].
dbeta_dT_g Derivative of isobaric expansion coefficient with respect to temperature for the gas
phase, [1/K^2].

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dbeta_dT_l Derivative of isobaric expansion coefficient with respect to temperature for the
liquid phase, [1/K^2].
dfugacity_dP_g Derivative of fugacity with respect to pressure for the gas phase, [-].
dfugacity_dP_l Derivative of fugacity with respect to pressure for the liquid phase, [-].
dfugacity_dT_g Derivative of fugacity with respect to temperature for the gas phase, [Pa/K].
dfugacity_dT_l Derivative of fugacity with respect to temperature for the liquid phase,
[Pa/K].
dH_dep_dP_g Derivative of departure enthalpy with respect to pressure for the gas phase,
[(J/mol)/Pa].
dH_dep_dP_g_V Derivative of departure enthalpy with respect to pressure at constant volume
for the liquid phase, [(J/mol)/Pa].
dH_dep_dP_l Derivative of departure enthalpy with respect to pressure for the liquid phase,
[(J/mol)/Pa].
dH_dep_dP_l_V Derivative of departure enthalpy with respect to pressure at constant volume
for the gas phase, [(J/mol)/Pa].
dH_dep_dT_g Derivative of departure enthalpy with respect to temperature for the gas phase,
[(J/mol)/K].
dH_dep_dT_g_V Derivative of departure enthalpy with respect to temperature at constant vol-
ume for the gas phase, [(J/mol)/K].
dH_dep_dT_l Derivative of departure enthalpy with respect to temperature for the liquid phase,
[(J/mol)/K].
dH_dep_dT_l_V Derivative of departure enthalpy with respect to temperature at constant vol-
ume for the liquid phase, [(J/mol)/K].
dH_dep_dV_g_P Derivative of departure enthalpy with respect to volume at constant pressure
for the gas phase, [J/m^3].
dH_dep_dV_g_T Derivative of departure enthalpy with respect to volume at constant tempera-
ture for the gas phase, [J/m^3].
dH_dep_dV_l_P Derivative of departure enthalpy with respect to volume at constant pressure
for the liquid phase, [J/m^3].
dH_dep_dV_l_T Derivative of departure enthalpy with respect to volume at constant tempera-
ture for the gas phase, [J/m^3].
dP_drho_g Derivative of pressure with respect to molar density for the gas phase,
[Pa/(mol/m^3)].
dP_drho_l Derivative of pressure with respect to molar density for the liquid phase,
[Pa/(mol/m^3)].
dphi_dP_g Derivative of fugacity coefficient with respect to pressure for the gas phase, [1/Pa].
dphi_dP_l Derivative of fugacity coefficient with respect to pressure for the liquid phase,
[1/Pa].
dphi_dT_g Derivative of fugacity coefficient with respect to temperature for the gas phase,
[1/K].
dphi_dT_l Derivative of fugacity coefficient with respect to temperature for the liquid phase,
[1/K].

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drho_dP_g Derivative of molar density with respect to pressure for the gas phase,
[(mol/m^3)/Pa].
drho_dP_l Derivative of molar density with respect to pressure for the liquid phase,
[(mol/m^3)/Pa].
drho_dT_g Derivative of molar density with respect to temperature for the gas phase,
[(mol/m^3)/K].
drho_dT_l Derivative of molar density with respect to temperature for the liquid phase,
[(mol/m^3)/K].
dS_dep_dP_g Derivative of departure entropy with respect to pressure for the gas phase,
[(J/mol)/K/Pa].
dS_dep_dP_g_V Derivative of departure entropy with respect to pressure at constant volume
for the gas phase, [(J/mol)/K/Pa].
dS_dep_dP_l Derivative of departure entropy with respect to pressure for the liquid phase,
[(J/mol)/K/Pa].
dS_dep_dP_l_V Derivative of departure entropy with respect to pressure at constant volume
for the liquid phase, [(J/mol)/K/Pa].
dS_dep_dT_g Derivative of departure entropy with respect to temperature for the gas phase,
[(J/mol)/K^2].
dS_dep_dT_g_V Derivative of departure entropy with respect to temperature at constant volume
for the gas phase, [(J/mol)/K^2].
dS_dep_dT_l Derivative of departure entropy with respect to temperature for the liquid phase,
[(J/mol)/K^2].
dS_dep_dT_l_V Derivative of departure entropy with respect to temperature at constant volume
for the liquid phase, [(J/mol)/K^2].
dS_dep_dV_g_P Derivative of departure entropy with respect to volume at constant pressure
for the gas phase, [J/K/m^3].
dS_dep_dV_g_T Derivative of departure entropy with respect to volume at constant temperature
for the gas phase, [J/K/m^3].
dS_dep_dV_l_P Derivative of departure entropy with respect to volume at constant pressure
for the liquid phase, [J/K/m^3].
dS_dep_dV_l_T Derivative of departure entropy with respect to volume at constant temperature
for the gas phase, [J/K/m^3].
dT_drho_g Derivative of temperature with respect to molar density for the gas phase,
[K/(mol/m^3)].
dT_drho_l Derivative of temperature with respect to molar density for the liquid phase,
[K/(mol/m^3)].
dZ_dP_g Derivative of compressibility factor with respect to pressure for the gas phase, [1/Pa].
dZ_dP_l Derivative of compressibility factor with respect to pressure for the liquid phase,
[1/Pa].
dZ_dT_g Derivative of compressibility factor with respect to temperature for the gas phase,
[1/K].
dZ_dT_l Derivative of compressibility factor with respect to temperature for the liquid phase,
[1/K].

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fugacity_g Fugacity for the gas phase, [Pa].

fugacity_l Fugacity for the liquid phase, [Pa].
kappa_g Isothermal (constant-temperature) expansion coefficient for the gas phase, [1/Pa].
kappa_l Isothermal (constant-temperature) expansion coefficient for the liquid phase, [1/Pa].
lnphi_g The natural logarithm of the fugacity coefficient for the gas phase, [-].
lnphi_l The natural logarithm of the fugacity coefficient for the liquid phase, [-].
more_stable_phase Checks the Gibbs energy of each possible phase, and returns ‘l’ if the
liquid-like phase is more stable, and ‘g’ if the vapor-like phase is more stable.
mpmath_volume_ratios Method to compare, as ratios, the volumes of the implemented cubic
solver versus those calculated using mpmath.
mpmath_volumes Method to calculate to a high precision the exact roots to the cubic equation,
using mpmath.
mpmath_volumes_float Method to calculate real roots of a cubic equation, using mpmath, but
returned as floats.
phi_g Fugacity coefficient for the gas phase, [Pa].
phi_l Fugacity coefficient for the liquid phase, [Pa].
rho_g Gas molar density, [mol/m^3].
rho_l Liquid molar density, [mol/m^3].
sorted_volumes List of lexicographically-sorted molar volumes available from the root find-
ing algorithm used to solve the PT point.
state_specs Convenience method to return the two specified state specs (T, P, or V ) as a
dictionary.
U_dep_g Departure molar internal energy from ideal gas behavior for the gas phase, [J/mol].
U_dep_l Departure molar internal energy from ideal gas behavior for the liquid phase, [J/mol].
Vc Critical volume, [m^3/mol].
V_dep_g Departure molar volume from ideal gas behavior for the gas phase, [m^3/mol].
V_dep_l Departure molar volume from ideal gas behavior for the liquid phase, [m^3/mol].
V_g_mpmath The molar volume of the gas phase calculated with mpmath to a higher precision,
[m^3/mol].
V_l_mpmath The molar volume of the liquid phase calculated with mpmath to a higher preci-
sion, [m^3/mol].

Methods

Hvap(T) Method to calculate enthalpy of vaporization for a

pure fluid from an equation of state, without iteration.
PT_surface_special([Tmin, Tmax, Pmin, Pmax, Method to create a plot of the special curves of a pure
...]) fluid - vapor pressure, determinant zeros, pseudo crit-
ical point, and mechanical critical point.
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P_PIP_transition(T[, low_P_limit]) Method to calculate the pressure which makes the
phase identification parameter exactly 1.
P_discriminant_zero_g() Method to calculate the pressure which zero the dis-
criminant function of the general cubic eos, and is
likely to sit on a boundary between not having a
vapor-like volume; and having a vapor-like volume.
P_discriminant_zero_l() Method to calculate the pressure which zero the dis-
criminant function of the general cubic eos, and is
likely to sit on a boundary between not having a
liquid-like volume; and having a liquid-like volume.
P_discriminant_zeros() Method to calculate the pressures which zero the dis-
criminant function of the general cubic eos, at the cur-
rent temperature.
P_discriminant_zeros_analytical(T, b, delta, Method to calculate the pressures which zero the dis-
...) criminant function of the general cubic eos.
P_max_at_V(V) Dummy method.
Psat(T[, polish, guess]) Generic method to calculate vapor pressure for a
specified T.
Psat_errors([Tmin, Tmax, pts, plot, show, ...]) Method to create a plot of vapor pressure and the rel-
ative error of its calculation vs.
T_discriminant_zero_g([T_guess]) Method to calculate the temperature which zeros the
discriminant function of the general cubic eos, and
is likely to sit on a boundary between not having a
vapor-like volume; and having a vapor-like volume.
T_discriminant_zero_l([T_guess]) Method to calculate the temperature which zeros the
discriminant function of the general cubic eos, and
is likely to sit on a boundary between not having a
liquid-like volume; and having a liquid-like volume.
T_max_at_V(V[, Pmax]) Method to calculate the maximum temperature the
EOS can create at a constant volume, if one exists;
returns None otherwise.
T_min_at_V(V[, Pmin]) Returns the minimum temperature for the EOS to
have the volume as specified.
Tsat(P[, polish]) Generic method to calculate the temperature for a
specified vapor pressure of the pure fluid.
V_g_sat(T) Method to calculate molar volume of the vapor phase
along the saturation line.
V_l_sat(T) Method to calculate molar volume of the liquid phase
along the saturation line.
Vs_mpmath () Method to calculate real roots of a cubic equation,
using mpmath.
a_alpha_and_derivatives(T[, full, quick, ...]) Method to calculate 𝑎𝛼 and its first and second
derivatives.
a_alpha_and_derivatives_pure(T) Dummy method to calculate 𝑎𝛼 and its first and sec-
ond derivatives.
a_alpha_for_Psat(T, Psat[, a_alpha_guess]) Method to calculate which value of 𝑎𝛼 is required for
a given T, Psat pair.
a_alpha_for_V(T, P, V) Method to calculate which value of 𝑎𝛼 is required for
a given T, P pair to match a specified V.
a_alpha_plot([Tmin, Tmax, pts, plot, show]) Method to create a plot of the 𝑎𝛼 parameter and its
first two derivatives.
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as_json() Method to create a JSON-friendly serialization of the
eos which can be stored, and reloaded later.
check_sufficient_inputs() Method to an exception if none of the pairs (T, P), (T,
V), or (P, V) are given.
d2phi_sat_dT2(T[, polish]) Method to calculate the second temperature deriva-
tive of saturation fugacity coefficient of the com-
pound.
dH_dep_dT_sat_g(T[, polish]) Method to calculate and return the temperature
derivative of saturation vapor excess enthalpy.
dH_dep_dT_sat_l(T[, polish]) Method to calculate and return the temperature
derivative of saturation liquid excess enthalpy.
dPsat_dT(T[, polish, also_Psat]) Generic method to calculate the temperature deriva-
tive of vapor pressure for a specified T.
dS_dep_dT_sat_g(T[, polish]) Method to calculate and return the temperature
derivative of saturation vapor excess entropy.
dS_dep_dT_sat_l(T[, polish]) Method to calculate and return the temperature
derivative of saturation liquid excess entropy.
discriminant([T, P]) Method to compute the discriminant of the cubic vol-
ume solution with the current EOS parameters, op-
tionally at the same (assumed) T, and P or at different
ones, if values are specified.
dphi_sat_dT(T[, polish]) Method to calculate the temperature derivative of sat-
uration fugacity coefficient of the compound.
from_json(json_repr) Method to create a eos from a JSON serialization of
another eos.
model_hash () Basic method to calculate a hash of the non-state
parts of the model This is useful for comparing to
models to determine if they are the same, i.e. in a
VLL flash it is important to know if both liquids have
the same model.
phi_sat(T[, polish]) Method to calculate the saturation fugacity coeffi-
cient of the compound.
resolve_full_alphas() Generic method to resolve the eos with fully calcu-
lated alpha derviatives.
saturation_prop_plot(prop[, Tmin, Tmax, ...]) Method to create a plot of a specified property of the
EOS along the (pure component) saturation line.
set_from_PT(Vs[, only_l, only_g]) Counts the number of real volumes in Vs, and deter-
mines what to do.
set_properties_from_solution(T, P, V, b, ...) Sets all interesting properties which can be calculated
from an EOS alone.
solve([pure_a_alphas, only_l, only_g, ...]) First EOS-generic method; should be called by all
specific EOSs.
solve_T(P, V[, solution]) Generic method to calculate T from a specified P and
V.
solve_missing_volumes() Generic method to ensure both volumes, if solutions
are physical, have calculated properties.
state_hash () Basic method to calculate a hash of the state of the
model and its model parameters.
to([T, P, V]) Method to construct a new EOS object at two of T, P
or V.
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to_PV(P, V) Method to construct a new EOS object at the spcified
P and V.
to_TP(T, P) Method to construct a new EOS object at the spcified
T and P.
to_TV(T, V) Method to construct a new EOS object at the spcified
T and V.
volume_error() Method to calculate the relative absolute error in the
calculated molar volumes.
volume_errors([Tmin, Tmax, Pmin, Pmax, pts, Method to create a plot of the relative absolute error
...]) in the cubic volume solution as compared to a higher-
precision calculation.
volume_solutions(T, P, b, delta, epsilon, ...) Halley's method based solver for cubic EOS volumes
based on the idea of initializing from a single liquid-
like guess which is solved precisely, deflating the cu-
bic analytically, solving the quadratic equation for the
next two volumes, and then performing two halley
steps on each of them to obtain the final solutions.
volume_solutions_full(T, P, b, delta, ...[, ...]) Newton-Raphson based solver for cubic EOS vol-
umes based on the idea of initializing from an ana-
lytical solver.
volume_solutions_mp(T, P, b, delta, epsilon, ...) Solution of this form of the cubic EOS in terms of vol-
umes, using the mpmath arbitrary precision library.

property A_dep_g
Departure molar Helmholtz energy from ideal gas behavior for the gas phase, [J/mol].

𝐴𝑑𝑒𝑝 = 𝑈𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

property A_dep_l
Departure molar Helmholtz energy from ideal gas behavior for the liquid phase, [J/mol].

𝐴𝑑𝑒𝑝 = 𝑈𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

property Cp_minus_Cv_g
Cp - Cv for the gas phase, [J/mol/K].
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑝 − 𝐶𝑣 = −𝑇 /
𝜕𝑇 𝑉 𝜕𝑉 𝑇

property Cp_minus_Cv_l
Cp - Cv for the liquid phase, [J/mol/K].
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑝 − 𝐶𝑣 = −𝑇 /
𝜕𝑇 𝑉 𝜕𝑉 𝑇

Hvap(T )
Method to calculate enthalpy of vaporization for a pure fluid from an equation of state, without iteration.
𝑑𝑃 𝑠𝑎𝑡 ∆𝐻𝑣𝑎𝑝
=
𝑑𝑇 𝑇 (𝑉𝑔 − 𝑉𝑙 )
Results above the critical temperature are meaningless. A first-order polynomial is used to extrapolate
under 0.32 Tc; however, there is normally not a volume solution to the EOS which can produce that low of
a pressure.

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Parameters
T [float] Temperature, [K]
Returns
Hvap [float] Increase in enthalpy needed for vaporization of liquid phase along the saturation
line, [J/mol]

Notes

Calculates vapor pressure and its derivative with Psat and dPsat_dT as well as molar volumes of the satu-
ration liquid and vapor phase in the process.
Very near the critical point this provides unrealistic results due to Psat’s polynomials being insufficiently
accurate.

References

[1]
N = 1
The number of components in the EOS
PT_surface_special(Tmin=0.0001, Tmax=10000.0, Pmin=0.01, Pmax=1000000000.0, pts=50,
show=False, color_map=None, mechanical=True, pseudo_critical=True, Psat=True,
determinant_zeros=True, phase_ID_transition=True, base_property='V',
base_min=None, base_max=None, base_selection='Gmin')
Method to create a plot of the special curves of a pure fluid - vapor pressure, determinant zeros, pseudo
critical point, and mechanical critical point.
The color background is a plot of the molar volume (by default) which has the minimum Gibbs energy (by
default). If shown with a sufficient number of points, the curve between vapor and liquid should be shown
smoothly.
When called on a mixture, this method does not have physical significance for the Psat term.
Parameters
Tmin [float, optional] Minimum temperature of calculation, [K]
Tmax [float, optional] Maximum temperature of calculation, [K]
Pmin [float, optional] Minimum pressure of calculation, [Pa]
Pmax [float, optional] Maximum pressure of calculation, [Pa]
pts [int, optional] The number of points to include in both the x and y axis [-]
show [bool, optional] Whether or not the plot should be rendered and shown; a handle to it
is returned if plot is True for other purposes such as saving the plot to a file, [-]
color_map [matplotlib.cm.ListedColormap, optional] Matplotlib colormap object, [-]
mechanical [bool, optional] Whether or not to include the mechanical critical point; this is
the same as the critical point for a pure compound but not for a mixture, [-]
pseudo_critical [bool, optional] Whether or not to include the pseudo critical point; this is
the same as the critical point for a pure compound but not for a mixture, [-]

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Psat [bool, optional] Whether or not to include the vapor pressure curve; for mixtures this
is neither the bubble nor dew curve, but rather a hypothetical one which uses the same
equation as the pure components, [-]
determinant_zeros [bool, optional] Whether or not to include a curve showing when the
EOS’s determinant hits zero, [-]
phase_ID_transition [bool, optional] Whether or not to show a curve of where the PIP hits
1 exactly, [-]
base_property [str, optional] The property which should be plotted; ‘_l’ and ‘_g’ are added
automatically according to the selected phase, [-]
base_min [float, optional] If specified, the base property will values will be limited to this
value at the minimum, [-]
base_max [float, optional] If specified, the base property will values will be limited to this
value at the maximum, [-]
base_selection [str, optional] For the base property, there are often two possible phases and
but only one value can be plotted; use ‘l’ to pefer liquid-like values, ‘g’ to prefer gas-like
values, and ‘Gmin’ to prefer values of the phase with the lowest Gibbs energy, [-]
Returns
fig [matplotlib.figure.Figure] Plotted figure, only returned if plot is True, [-]
P_PIP_transition(T, low_P_limit=0.0)
Method to calculate the pressure which makes the phase identification parameter exactly 1. There are three
regions for this calculation:
• subcritical - PIP = 1 for the gas-like phase at P = 0
• initially supercritical - PIP = 1 on a curve starting at the critical point, increasing for a while, decreasing
for a while, and then curving sharply back to a zero pressure.
• later supercritical - PIP = 1 for the liquid-like phase at P = 0

Parameters
T [float] Temperature for the calculation, [K]
low_P_limit [float] What value to return for the subcritical and later region, [Pa]
Returns
P [float] Pressure which makes the PIP = 1, [Pa]

Notes

The transition between the region where this function returns values and the high temperature region that
doesn’t is the Joule-Thomson inversion point at a pressure of zero and can be directly solved for.

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Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> eos.P_PIP_transition(100)
0.0
>>> low_T = eos.to(T=100.0, P=eos.P_PIP_transition(100, low_P_limit=1e-5))
>>> low_T.PIP_l, low_T.PIP_g
(45.778088191, 0.9999999997903)
>>> initial_super = eos.to(T=600.0, P=eos.P_PIP_transition(600))
>>> initial_super.P, initial_super.PIP_g
(6456282.17132, 0.999999999999)
>>> high_T = eos.to(T=900.0, P=eos.P_PIP_transition(900, low_P_limit=1e-5))
>>> high_T.P, high_T.PIP_g
(12536704.763, 0.9999999999)

P_discriminant_zero_g()
Method to calculate the pressure which zero the discriminant function of the general cubic eos, and is likely
to sit on a boundary between not having a vapor-like volume; and having a vapor-like volume.
Returns
P_discriminant_zero_g [float] Pressure which make the discriminants zero at the right con-
dition, [Pa]

Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> P_trans = eos.P_discriminant_zero_g()

>>> P_trans
149960391.7

In this case, the discriminant transition does not reveal a transition to two roots being available, only negative
roots becoming negative and imaginary.

>>> eos.to(T=eos.T, P=P_trans*.99999999).mpmath_volumes_float

((-0.0001037013146195082-1.5043987866732543e-08j), (-0.0001037013146195082+1.
˓→5043987866732543e-08j), (0.00011799201928619508+0j))

>>> eos.to(T=eos.T, P=P_trans*1.0000001).mpmath_volumes_float

((-0.00010374888853182635+0j), (-0.00010365374200380354+0j), (0.
˓→00011799201875924273+0j))

P_discriminant_zero_l()
Method to calculate the pressure which zero the discriminant function of the general cubic eos, and is likely
to sit on a boundary between not having a liquid-like volume; and having a liquid-like volume.
Returns
P_discriminant_zero_l [float] Pressure which make the discriminants zero at the right con-
dition, [Pa]

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Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> P_trans = eos.P_discriminant_zero_l()

>>> P_trans
478346.37289

In this case, the discriminant transition shows the change in roots:

>>> eos.to(T=eos.T, P=P_trans*.99999999).mpmath_volumes_float

((0.00013117994140177062+0j), (0.002479717165903531+0j), (0.
˓→002480236178570793+0j))

>>> eos.to(T=eos.T, P=P_trans*1.0000001).mpmath_volumes_float

((0.0001311799413872173+0j), (0.002479976386402769-8.206310112063695e-07j), (0.
˓→002479976386402769+8.206310112063695e-07j))

P_discriminant_zeros()
Method to calculate the pressures which zero the discriminant function of the general cubic eos, at the
current temperature.
Returns
P_discriminant_zeros [list[float]] Pressures which make the discriminants zero, [Pa]

Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> eos.P_discriminant_zeros()
[478346.3, 149960391.7]

static P_discriminant_zeros_analytical(T, b, delta, epsilon, a_alpha, valid=False)

Method to calculate the pressures which zero the discriminant function of the general cubic eos. This is a
quartic function solved analytically.
Parameters
T [float] Temperature, [K]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
valid [bool] Whether to filter the calculated pressures so that they are all real, and positive
only, [-]
Returns
P_discriminant_zeros [float] Pressures which make the discriminants zero, [Pa]

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Notes

Calculated analytically. Derived as follows.

>>> from sympy import *

>>> P, T, V, R, b, a, delta, epsilon = symbols('P, T, V, R, b, a, delta, epsilon
˓→')

>>> eta = b
>>> B = b*P/(R*T)
>>> deltas = delta*P/(R*T)
>>> thetas = a*P/(R*T)**2
>>> epsilons = epsilon*(P/(R*T))**2
>>> etas = eta*P/(R*T)
>>> a_coeff = 1
>>> b_coeff = (deltas - B - 1)
>>> c = (thetas + epsilons - deltas*(B+1))
>>> d = -(epsilons*(B+1) + thetas*etas)
>>> disc = b_coeff*b_coeff*c*c - 4*a_coeff*c*c*c - 4*b_coeff*b_coeff*b_coeff*d -
˓→ 27*a_coeff*a_coeff*d*d + 18*a_coeff*b_coeff*c*d

>>> base = -(expand(disc/P**2*R**3*T**3))

>>> sln = collect(base, P)

P_max_at_V(V )
Dummy method. The idea behind this method, which is implemented by some subclasses, is to calculate
the maximum pressure the EOS can create at a constant volume, if one exists; returns None otherwise. This
method, as a dummy method, always returns None.
Parameters
V [float] Constant molar volume, [m^3/mol]
Returns
P [float] Maximum possible isochoric pressure, [Pa]
P_zero_g_cheb_limits = (0.0, 0.0)
P_zero_l_cheb_limits = (0.0, 0.0)
Psat(T, polish=False, guess=None)
Generic method to calculate vapor pressure for a specified T.
From Tc to 0.32Tc, uses a 10th order polynomial of the following form:
10 (︂ )︂𝑘
𝑃𝑟 ∑︁ 𝛼
ln = 𝐶𝑘 −1
𝑇𝑟 𝑇𝑟
𝑘=0

If polish is True, SciPy’s newton solver is launched with the calculated vapor pressure as an initial guess in
an attempt to get more accuracy. This may not converge however.
Results above the critical temperature are meaningless. A first-order polynomial is used to extrapolate
under 0.32 Tc; however, there is normally not a volume solution to the EOS which can produce that low of
a pressure.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to attempt to use a numerical solver to make the solution
more precise or not

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Returns
Psat [float] Vapor pressure, [Pa]

Notes

EOSs sharing the same b, delta, and epsilon have the same coefficient sets.
Form for the regression is inspired from [1].
No volume solution is needed when polish=False; the only external call is for the value of a_alpha.

References

[1]
Psat_cheb_range = (0.0, 0.0)
Psat_errors(Tmin=None, Tmax=None, pts=50, plot=False, show=False, trunc_err_low=1e-18,
trunc_err_high=1.0, Pmin=1e-100)
Method to create a plot of vapor pressure and the relative error of its calculation vs. the iterative polish
approach.
Parameters
Tmin [float] Minimum temperature of calculation; if this is too low the saturation routines
will stop converging, [K]
Tmax [float] Maximum temperature of calculation; cannot be above the critical temperature,
[K]
pts [int, optional] The number of temperature points to include [-]
plot [bool] If False, the solution is returned without plotting the data, [-]
show [bool] Whether or not the plot should be rendered and shown; a handle to it is returned
if plot is True for other purposes such as saving the plot to a file, [-]
trunc_err_low [float] Minimum plotted error; values under this are rounded to 0, [-]
trunc_err_high [float] Maximum plotted error; values above this are rounded to 1, [-]
Pmin [float] Minimum pressure for the solution to work on, [Pa]
Returns
errors [list[float]] Absolute relative errors, [-]
Psats_num [list[float]] Vapor pressures calculated to full precision, [Pa]
Psats_fit [list[float]] Vapor pressures calculated with the fast solution, [Pa]
fig [matplotlib.figure.Figure] Plotted figure, only returned if plot is True, [-]
T_discriminant_zero_g(T_guess=None)
Method to calculate the temperature which zeros the discriminant function of the general cubic eos, and is
likely to sit on a boundary between not having a vapor-like volume; and having a vapor-like volume.
Parameters
T_guess [float, optional] Temperature guess, [K]
Returns

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T_discriminant_zero_g [float] Temperature which make the discriminants zero at the right
condition, [K]

Notes

Significant numerical issues remain in improving this method.

Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> T_trans = eos.T_discriminant_zero_g()

>>> T_trans
644.3023307

In this case, the discriminant transition does not reveal a transition to two roots being available, only to
there being a double (imaginary) root.

>>> eos.to(P=eos.P, T=T_trans).mpmath_volumes_float

((9.309597822372529e-05-0.00015876248805149625j), (9.309597822372529e-05+0.
˓→00015876248805149625j), (0.005064847204219234+0j))

T_discriminant_zero_l(T_guess=None)
Method to calculate the temperature which zeros the discriminant function of the general cubic eos, and is
likely to sit on a boundary between not having a liquid-like volume; and having a liquid-like volume.
Parameters
T_guess [float, optional] Temperature guess, [K]
Returns
T_discriminant_zero_l [float] Temperature which make the discriminants zero at the right
condition, [K]

Notes

Significant numerical issues remain in improving this method.

Examples

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=299.,␣

˓→P=1E6)

>>> T_trans = eos.T_discriminant_zero_l()

>>> T_trans
644.3023307

In this case, the discriminant transition does not reveal a transition to two roots being available, only to
there being a double (imaginary) root.

>>> eos.to(P=eos.P, T=T_trans).mpmath_volumes_float

((9.309597822372529e-05-0.00015876248805149625j), (9.309597822372529e-05+0.
˓→00015876248805149625j), (0.005064847204219234+0j))

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T_max_at_V(V, Pmax=None)
Method to calculate the maximum temperature the EOS can create at a constant volume, if one exists;
returns None otherwise.
Parameters
V [float] Constant molar volume, [m^3/mol]
Pmax [float] Maximum possible isochoric pressure, if already known [Pa]
Returns
T [float] Maximum possible temperature, [K]

Examples

>>> e = PR(P=1e5, V=0.0001437, Tc=512.5, Pc=8084000.0, omega=0.559)

>>> e.T_max_at_V(e.V)
431155.5

T_min_at_V(V, Pmin=1e-15)
Returns the minimum temperature for the EOS to have the volume as specified. Under this temperature,
the pressure will go negative (and the EOS will not solve).
Tsat(P, polish=False)
Generic method to calculate the temperature for a specified vapor pressure of the pure fluid. This is simply
a bounded solver running between 0.2Tc and Tc on the Psat method.
Parameters
P [float] Vapor pressure, [Pa]
polish [bool, optional] Whether to attempt to use a numerical solver to make the solution
more precise or not
Returns
Tsat [float] Temperature of saturation, [K]

Notes

It is recommended not to run with polish=True, as that will make the calculation much slower.
property U_dep_g
Departure molar internal energy from ideal gas behavior for the gas phase, [J/mol].

𝑈𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑃 𝑉𝑑𝑒𝑝

property U_dep_l
Departure molar internal energy from ideal gas behavior for the liquid phase, [J/mol].

𝑈𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑃 𝑉𝑑𝑒𝑝

property V_dep_g
Departure molar volume from ideal gas behavior for the gas phase, [m^3/mol].

𝑅𝑇
𝑉𝑑𝑒𝑝 = 𝑉 −
𝑃

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property V_dep_l
Departure molar volume from ideal gas behavior for the liquid phase, [m^3/mol].

𝑅𝑇
𝑉𝑑𝑒𝑝 = 𝑉 −
𝑃

property V_g_mpmath
The molar volume of the gas phase calculated with mpmath to a higher precision, [m^3/mol]. This is
useful for validating the cubic root solver(s). It is not quite a true arbitrary solution to the EOS, because
the constants b,`epsilon`, delta and a_alpha as well as the input arguments T and P are not calculated with
arbitrary precision. This is a feature when comparing the volume solution algorithms however as they work
with the same finite-precision variables.
V_g_sat(T )
Method to calculate molar volume of the vapor phase along the saturation line.
Parameters
T [float] Temperature, [K]
Returns
V_g_sat [float] Gas molar volume along the saturation line, [m^3/mol]

Notes

Computes Psat, and then uses volume_solutions to obtain the three possible molar volumes. The highest
value is returned.
property V_l_mpmath
The molar volume of the liquid phase calculated with mpmath to a higher precision, [m^3/mol]. This is
useful for validating the cubic root solver(s). It is not quite a true arbitrary solution to the EOS, because
the constants b,`epsilon`, delta and a_alpha as well as the input arguments T and P are not calculated with
arbitrary precision. This is a feature when comparing the volume solution algorithms however as they work
with the same finite-precision variables.
V_l_sat(T )
Method to calculate molar volume of the liquid phase along the saturation line.
Parameters
T [float] Temperature, [K]
Returns
V_l_sat [float] Liquid molar volume along the saturation line, [m^3/mol]

Notes

Computes Psat, and then uses volume_solutions to obtain the three possible molar volumes. The lowest
value is returned.
property Vc
Critical volume, [m^3/mol].
𝑍𝑐 𝑅𝑇𝑐
𝑉𝑐 =
𝑃𝑐

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Vs_mpmath()
Method to calculate real roots of a cubic equation, using mpmath.
Returns
Vs [list[mpf]] Either 1 or 3 real volumes as calculated by mpmath, [m^3/mol]

Examples

>>> eos = PRTranslatedTwu(T=300, P=1e5, Tc=512.5, Pc=8084000.0, omega=0.559,␣

˓→alpha_coeffs=(0.694911, 0.9199, 1.7), c=-1e-6)

>>> eos.Vs_mpmath()
[mpf('0.0000489261705320261435106226558966745'), mpf('0.
˓→000541508154451321441068958547812526'), mpf('0.

˓→0243149463942697410611501615357228')]

__repr__()
Create a string representation of the EOS - by default, include all parameters so as to make it easy to
construct new instances from states. Includes the two specified state variables, Tc, Pc, omega and any
kwargs.
Returns
recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]

Examples

>>> eos = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400.0, P=1e6)

>>> eos
PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400.0, P=1000000.0)

a_alpha_and_derivatives(T, full=True, quick=True, pure_a_alphas=True)

Method to calculate 𝑎𝛼 and its first and second derivatives.
Parameters
T [float] Temperature, [K]
full [bool, optional] If False, calculates and returns only a_alpha, [-]
quick [bool, optional] Legary parameter being phased out [-]
pure_a_alphas [bool, optional] Whether or not to recalculate the a_alpha terms of pure com-
ponents (for the case of mixtures only) which stay the same as the composition changes (i.e
in a PT flash); does nothing in the case of pure EOSs [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

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a_alpha_and_derivatives_pure(T )
Dummy method to calculate 𝑎𝛼 and its first and second derivatives. Should be implemented with the
same function signature in each EOS variant; this only raises a NotImplemented Exception. Should return
‘a_alpha’, ‘da_alpha_dT’, and ‘d2a_alpha_dT2’.
Parameters
T [float] Temperature, [K]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
a_alpha_for_Psat(T, Psat, a_alpha_guess=None)
Method to calculate which value of 𝑎𝛼 is required for a given T, Psat pair. This is a numerical solution,
but not a very complicated one.
Parameters
T [float] Temperature, [K]
Psat [float] Vapor pressure specified, [Pa]
a_alpha_guess [float] Optionally, an initial guess for the solver [J^2/mol^2/Pa]
Returns
a_alpha [float] Value calculated to match specified volume for the current EOS,
[J^2/mol^2/Pa]

Notes

The implementation of this function is a direct calculation of departure gibbs energy, which is equal in both
phases at saturation.

Examples

>>> eos = PR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6)

>>> eos.a_alpha_for_Psat(T=400, Psat=5e5)
3.1565798926

a_alpha_for_V(T, P, V )
Method to calculate which value of 𝑎𝛼 is required for a given T, P pair to match a specified V. This is a
straightforward analytical equation.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
Returns

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a_alpha [float] Value calculated to match specified volume for the current EOS,
[J^2/mol^2/Pa]

Notes

The derivation of the solution is as follows:

>>> from sympy import *

>>> P, T, V, R, b, a, delta, epsilon = symbols('P, T, V, R, b, a, delta, epsilon
˓→')

>>> a_alpha = symbols('a_alpha')

>>> CUBIC = R*T/(V-b) - a_alpha/(V*V + delta*V + epsilon)
>>> solve(Eq(CUBIC, P), a_alpha)
[(-P*V**3 + P*V**2*b - P*V**2*delta + P*V*b*delta - P*V*epsilon + P*b*epsilon +␣
˓→R*T*V**2 + R*T*V*delta + R*T*epsilon)/(V - b)]

a_alpha_plot(Tmin=0.0001, Tmax=None, pts=1000, plot=True, show=True)

Method to create a plot of the 𝑎𝛼 parameter and its first two derivatives. This easily allows identification
of EOSs which are displaying inconsistent behavior.
Parameters
Tmin [float] Minimum temperature of calculation, [K]
Tmax [float] Maximum temperature of calculation, [K]
pts [int, optional] The number of temperature points to include [-]
plot [bool] If False, the calculated values and temperatures are returned without plotting the
data, [-]
show [bool] Whether or not the plot should be rendered and shown; a handle to it is returned
if plot is True for other purposes such as saving the plot to a file, [-]
Returns
Ts [list[float]] Logarithmically spaced temperatures in specified range, [K]
a_alpha [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [list[float]] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
fig [matplotlib.figure.Figure] Plotted figure, only returned if plot is True, [-]
as_json()
Method to create a JSON-friendly serialization of the eos which can be stored, and reloaded later.
Returns
json_repr [dict] JSON-friendly representation, [-]

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Examples

>>> import json

>>> eos = MSRKTranslated(Tc=507.6, Pc=3025000, omega=0.2975, c=22.0561E-6, M=0.
˓→7446, N=0.2476, T=250., P=1E6)

>>> assert eos == MSRKTranslated.from_json(json.loads(json.dumps(eos.as_

˓→json())))

property beta_g
Isobaric (constant-pressure) expansion coefficient for the gas phase, [1/K].

1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇

property beta_l
Isobaric (constant-pressure) expansion coefficient for the liquid phase, [1/K].

1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇

c1 = None
Parameter used by some equations of state in the a calculation
c2 = None
Parameter used by some equations of state in the b calculation
check_sufficient_inputs()
Method to an exception if none of the pairs (T, P), (T, V), or (P, V) are given.
property d2H_dep_dT2_g
Second temperature derivative of departure enthalpy with respect to temperature for the gas phase,
[(J/mol)/K^2].
(︁ )︁ 3
𝛿+2𝑉 (𝑇 ) 𝑑
𝑑2 2𝑇 atanh 𝑑𝑇 3 a𝛼 (𝑇 )
√
𝑑
(︀ 𝑑
2 2 8𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 16 (𝛿 + 2𝑉 (𝑇 )) 𝑇 𝑑𝑇 a𝛼
𝜕 𝐻𝑑𝑒𝑝,𝑔 𝑑 2
𝛿 −4𝜖
= 𝑃 𝑉 (𝑇 ) − (︁ )︁ + √ +
𝜕𝑇 2 𝑑𝑇 2 (𝛿+2𝑉 (𝑇 ))2 2 − 4𝜖
(︁
2
(𝛿 − 4𝜖) −1 𝛿 2
(𝛿 2 − 4𝜖) (
𝛿 2 −4𝜖

property d2H_dep_dT2_g_P
Second temperature derivative of departure enthalpy with respect to temperature for the gas phase,
[(J/mol)/K^2].
(︁ )︁ 3
𝛿+2𝑉 (𝑇 ) 𝑑
𝑑2 2𝑇 atanh 𝑑𝑇 3 a𝛼 (𝑇 )
√
𝑑
(︀ 𝑑
𝜕 2 𝐻𝑑𝑒𝑝,𝑔 𝑑2 8𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 2
𝛿 −4𝜖 16 (𝛿 + 2𝑉 (𝑇 )) 𝑇 𝑑𝑇 a𝛼
2
=𝑃 2
𝑉 (𝑇 ) − (︁ 2
)︁ + √ +
𝜕𝑇 𝑑𝑇 (𝛿+2𝑉 (𝑇 )) 2
𝛿 − 4𝜖
(︁
(𝛿 2 − 4𝜖) 2
𝛿 2 −4𝜖 −1 (𝛿 2 − 4𝜖) (

property d2H_dep_dT2_g_V
Second temperature derivative of departure enthalpy with respect to temperature at constant volume for the
gas phase, [(J/mol)/K^2].
(︁ )︁ 3 (︁ )︁ 2
(︂ 2 )︂ 2𝑇 atanh √2𝑉 +𝛿 𝑑
a𝛼 (𝑇 ) 2 2 atanh √2𝑉 +𝛿 𝑑
a𝛼 (𝑇 )
𝜕 𝐻𝑑𝑒𝑝,𝑔 𝛿 2 −4𝜖 𝑑𝑇 3 𝜕 𝛿 2 −4𝜖 𝑑𝑇 2
= √ + 𝑉 𝑃 (𝑉, 𝑇 ) + √
𝜕𝑇 2 𝑉 𝛿 2 − 4𝜖 𝜕𝑇 2 𝛿 2 − 4𝜖

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property d2H_dep_dT2_l
Second temperature derivative of departure enthalpy with respect to temperature for the liquid phase,
[(J/mol)/K^2].
(︁ )︁ 3
𝛿+2𝑉 (𝑇 ) 𝑑
𝑑2 2𝑇 atanh 𝑑𝑇 3 a𝛼 (𝑇 )
√
𝑑
(︀ 𝑑
2 2 8𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 16 (𝛿 + 2𝑉 (𝑇 )) 𝑇 𝑑𝑇 a𝛼
𝜕 𝐻𝑑𝑒𝑝,𝑙 𝑑 2
𝛿 −4𝜖
= 𝑃 𝑉 (𝑇 ) − (︁ )︁ + √ +
𝜕𝑇 2 𝑑𝑇 2 (𝛿+2𝑉 (𝑇 ))2 2 − 4𝜖
(︁
2
(𝛿 − 4𝜖) −1 𝛿 2
(𝛿 2 − 4𝜖) (𝛿
𝛿 2 −4𝜖

property d2H_dep_dT2_l_P
Second temperature derivative of departure enthalpy with respect to temperature for the liquid phase,
[(J/mol)/K^2].
(︁ )︁ 3
𝛿+2𝑉 (𝑇 ) 𝑑
𝑑2 2𝑇 atanh 𝑑𝑇 3 a𝛼 (𝑇 )
√
𝑑
(︀ 𝑑
2 2 8𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 16 (𝛿 + 2𝑉 (𝑇 )) 𝑇 𝑑𝑇 a𝛼
𝜕 𝐻𝑑𝑒𝑝,𝑙 𝑑 𝛿 2 −4𝜖
=𝑃 𝑉 (𝑇 ) − (︁ )︁ + √ +
𝜕𝑇 2 𝑑𝑇 2 (𝛿+2𝑉 (𝑇 ))2 2
𝛿 − 4𝜖
(︁
(𝛿 2 − 4𝜖) 2
𝛿 2 −4𝜖 −1 (𝛿 2 − 4𝜖) (𝛿

property d2H_dep_dT2_l_V
Second temperature derivative of departure enthalpy with respect to temperature at constant volume for the
liquid phase, [(J/mol)/K^2].
(︁ )︁ 3 (︁ )︁ 2
(︂ 2
𝜕 𝐻𝑑𝑒𝑝,𝑙
)︂ 2𝑇 atanh √2𝑉 2
+𝛿
𝛿 −4𝜖
𝑑
𝑑𝑇 3 a𝛼 (𝑇 ) 𝜕 2 2 atanh √2𝑉 +𝛿 𝑑
𝛿 −4𝜖 𝑑𝑇 2
2
a𝛼 (𝑇 )
= √ + 𝑉 𝑃 (𝑉, 𝑇 ) + √
𝜕𝑇 2 𝑉 𝛿 2 − 4𝜖 𝜕𝑇 2 𝛿 2 − 4𝜖

property d2H_dep_dTdP_g
Temperature and pressure derivative of departure enthalpy at constant pressure then temperature for the gas
phase, [(J/mol)/K/Pa].
𝑑2
(︂ 2 𝜕
(︀ 𝑑 )︀ 𝜕
𝜕2 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝜕𝑃
)︂
𝜕 𝐻𝑑𝑒𝑝,𝑔 4𝑇 𝜕𝑃 𝑉 (𝑇, 𝑃 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 16 (𝛿 + 2𝑉 (𝑇, 𝑃 )) 𝑇 𝑑𝑇
=𝑃 𝑉 (𝑇, 𝑃 ) − (︁ )︁ +
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑃 (𝑇,𝑃 ))2
(𝛿 2 − 4𝜖) (𝛿+2𝑉
(︁
2 (𝑇,𝑃 ))2
𝑇,𝑃
𝛿 2 −4𝜖 −1 (𝛿 2 − 4𝜖) (𝛿+2𝑉𝛿 2 −4𝜖 −1

property d2H_dep_dTdP_l
Temperature and pressure derivative of departure enthalpy at constant pressure then temperature for the
liquid phase, [(J/mol)/K/Pa].
𝑑2
(︂ 2 𝜕
(︀ 𝑑 )︀ 𝜕
𝜕2 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝜕𝑃
)︂
𝜕 𝐻𝑑𝑒𝑝,𝑙 4𝑇 𝜕𝑃 𝑉 (𝑇, 𝑃 ) 𝑑𝑇 2 a𝛼 (𝑇 ) 16 (𝛿 + 2𝑉 (𝑇, 𝑃 )) 𝑇 𝑑𝑇 𝑉
=𝑃 𝑉 (𝑇, 𝑃 ) − (︁ 2
)︁ + )︁2
𝜕𝑇 𝜕𝑃 𝑉 𝜕𝑇 𝜕𝑃 (𝛿 2 − 4𝜖) (𝛿+2𝑉 (𝑇,𝑃 ))
(︁ 2
2
𝛿 2 −4𝜖 −1 (𝛿 2 − 4𝜖) (𝛿+2𝑉 (𝑇,𝑃 ))
𝛿 2 −4𝜖 −1

property d2P_dT2_PV_g
Second derivative of pressure with respect to temperature twice, but with pressure held constant the first
time and volume held constant the second time for the gas phase, [Pa/K^2].
𝑑 𝑑 𝑑2
(︂ 2 )︂ 𝑑
(︀ )︀ 𝑑
𝜕 𝑃 𝑅 𝑑𝑇 𝑉 (𝑇 ) −𝛿 𝑑𝑇 𝑉 (𝑇 ) − 2𝑉 (𝑇 ) 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 a𝛼 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 )
=− 2 − 2 −
𝜕𝑇 𝜕𝑇 𝑃,𝑉 (−𝑏 + 𝑉 (𝑇 )) (𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )) 𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )

property d2P_dT2_PV_l
Second derivative of pressure with respect to temperature twice, but with pressure held constant the first
time and volume held constant the second time for the liquid phase, [Pa/K^2].
𝑑 𝑑 𝑑2
(︂ 2 )︂ 𝑑
(︀ )︀ 𝑑
𝜕 𝑃 𝑅 𝑑𝑇 𝑉 (𝑇 ) −𝛿 𝑑𝑇 𝑉 (𝑇 ) − 2𝑉 (𝑇 ) 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 a𝛼 (𝑇 ) 𝑑𝑇 2 a𝛼 (𝑇 )
=− 2 − 2 −
𝜕𝑇 𝜕𝑇 𝑃,𝑉 (−𝑏 + 𝑉 (𝑇 )) (𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )) 𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )

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property d2P_dTdP_g
Second derivative of pressure with respect to temperature and, then pressure; and with volume held constant
at first, then temperature, for the gas phase, [1/K].
𝑑 𝑑
(︂ 2 )︂ 𝑑
(︀ )︀ 𝑑
𝜕 𝑃 𝑅 𝑑𝑃 𝑉 (𝑃 ) −𝛿 𝑑𝑃 𝑉 (𝑃 ) − 2𝑉 (𝑃 ) 𝑑𝑃 𝑉 (𝑃 ) 𝑑𝑇 a𝛼 (𝑇 )
=− 2 − 2
𝜕𝑇 𝜕𝑃 𝑉,𝑇 (−𝑏 + 𝑉 (𝑃 )) 2
(𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 (𝑃 ))

property d2P_dTdP_l
Second derivative of pressure with respect to temperature and, then pressure; and with volume held constant
at first, then temperature, for the liquid phase, [1/K].
𝑑 𝑑
(︂ 2 )︂ 𝑑
(︀ )︀ 𝑑
𝜕 𝑃 𝑅 𝑑𝑃 𝑉 (𝑃 ) −𝛿 𝑑𝑃 𝑉 (𝑃 ) − 2𝑉 (𝑃 ) 𝑑𝑃 𝑉 (𝑃 ) 𝑑𝑇 a𝛼 (𝑇 )
=− 2 − 2
𝜕𝑇 𝜕𝑃 𝑉,𝑇 (−𝑏 + 𝑉 (𝑃 )) 2
(𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 (𝑃 ))

property d2P_dTdrho_g
Derivative of pressure with respect to molar density, and temperature for the gas phase, [Pa/(K*mol/m^3)].

𝜕2𝑃 𝜕2𝑃
= −𝑉 2
𝜕𝜌𝜕𝑇 𝜕𝑇 𝜕𝑉

property d2P_dTdrho_l
Derivative of pressure with respect to molar density, and temperature for the liquid phase,
[Pa/(K*mol/m^3)].
𝜕2𝑃 𝜕2𝑃
= −𝑉 2
𝜕𝜌𝜕𝑇 𝜕𝑇 𝜕𝑉

property d2P_dVdP_g
Second derivative of pressure with respect to molar volume and then pressure for the gas phase, [mol/m^3].
𝑑 𝑑 𝑑 𝑑
(︀ )︀
𝜕2𝑃 2𝑅𝑇 𝑑𝑃 𝑉 (𝑃 ) (−𝛿 − 2𝑉 (𝑃 )) −2𝛿 𝑑𝑃 𝑉 (𝑃 ) − 4𝑉 (𝑃 ) 𝑑𝑃 𝑉 (𝑃 ) a𝛼 (𝑇 ) 2 a𝛼 (𝑇 ) 𝑑𝑃 𝑉 (𝑃 )
= 3 − 3 + 2
𝜕𝑉 𝜕𝑃 (−𝑏 + 𝑉 (𝑃 )) 2
(𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 (𝑃 )) (𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 2 (𝑃 ))

property d2P_dVdP_l
Second derivative of pressure with respect to molar volume and then pressure for the liquid phase,
[mol/m^3].
𝑑 𝑑 𝑑 𝑑
(︀ )︀
𝜕2𝑃 2𝑅𝑇 𝑑𝑃 𝑉 (𝑃 ) (−𝛿 − 2𝑉 (𝑃 )) −2𝛿 𝑑𝑃 𝑉 (𝑃 ) − 4𝑉 (𝑃 ) 𝑑𝑃 𝑉 (𝑃 ) a𝛼 (𝑇 ) 2 a𝛼 (𝑇 ) 𝑑𝑃 𝑉 (𝑃 )
= 3 − 3 + 2
𝜕𝑉 𝜕𝑃 (−𝑏 + 𝑉 (𝑃 )) (𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 2 (𝑃 )) (𝛿𝑉 (𝑃 ) + 𝜖 + 𝑉 2 (𝑃 ))

property d2P_dVdT_TP_g
Second derivative of pressure with respect to molar volume and then temperature at constant temperature
then pressure for the gas phase, [Pa*mol/m^3/K].
𝑑 𝑑 𝑑
(︂ 2 )︂ (︀ )︀
𝜕 𝑃 2𝑅𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑅 (−𝛿 − 2𝑉 (𝑇 )) −2𝛿 𝑑𝑇 𝑉 (𝑇 ) − 4𝑉 (𝑇 ) 𝑑𝑇 𝑉 (𝑇 ) a𝛼 (𝑇 ) (−𝛿 − 2
𝜕𝑉 𝜕𝑇 𝑇,𝑃
= 3 − 2 − 3 −
(−𝑏 + 𝑉 (𝑇 )) (−𝑏 + 𝑉 (𝑇 )) (𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )) (𝛿𝑉 (𝑇

property d2P_dVdT_TP_l
Second derivative of pressure with respect to molar volume and then temperature at constant temperature
then pressure for the liquid phase, [Pa*mol/m^3/K].
𝑑 𝑑 𝑑
(︂ 2 )︂ (︀ )︀
𝜕 𝑃 2𝑅𝑇 𝑑𝑇 𝑉 (𝑇 ) 𝑅 (−𝛿 − 2𝑉 (𝑇 )) −2𝛿 𝑑𝑇 𝑉 (𝑇 ) − 4𝑉 (𝑇 ) 𝑑𝑇 𝑉 (𝑇 ) a𝛼 (𝑇 ) (−𝛿 − 2
𝜕𝑉 𝜕𝑇 𝑇,𝑃
= 3 − 2 − 3 −
(−𝑏 + 𝑉 (𝑇 )) (−𝑏 + 𝑉 (𝑇 )) (𝛿𝑉 (𝑇 ) + 𝜖 + 𝑉 2 (𝑇 )) (𝛿𝑉 (𝑇

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property d2P_dVdT_g
Alias of GCEOS.d2P_dTdV_g
property d2P_dVdT_l
Alias of GCEOS.d2P_dTdV_l
property d2P_drho2_g
Second derivative of pressure with respect to molar density for the gas phase, [Pa/(mol/m^3)^2].
𝜕2𝑃 2
(︂ )︂
2 2𝜕 𝑃 𝜕𝑃
= −𝑉 −𝑉 − 2𝑉
𝜕𝜌2 𝜕𝑉 2 𝜕𝑉

property d2P_drho2_l
Second derivative of pressure with respect to molar density for the liquid phase, [Pa/(mol/m^3)^2].
𝜕2𝑃 2
(︂ )︂
2 2𝜕 𝑃 𝜕𝑃
= −𝑉 −𝑉 − 2𝑉
𝜕𝜌2 𝜕𝑉 2 𝜕𝑉

property d2S_dep_dT2_g
Second temperature derivative of departure entropy with respect to temperature for the gas phase,
[(J/mol)/K^3].
𝑑
(︁ )︁ (︁ 2 )︁
𝑑 𝑉 (𝑇 ) 𝑑 𝑑 2 𝑑𝑇 𝑉 (𝑇 ) 2𝑉 (𝑇 ) )︀2
𝑅 𝑉 (𝑇 ) − 𝑉 (𝑇 ) 𝑅 𝑉 (𝑇 ) − + 𝑑2
(︀ 𝑑
2 𝑅 𝑑𝑇 𝑅 𝑑𝑇 𝑉 (𝑇 )
𝜕 𝑆𝑑𝑒𝑝,𝑔 2 𝑉 (𝑇 )
𝑑𝑇 𝑇 𝑑𝑇 𝑑𝑇 2 𝑇 𝑇 2
=− + − + −
𝜕𝑇 2 𝑉 2 (𝑇 ) 𝑉 (𝑇 ) 𝑉 (𝑇 ) 𝑉 2 (𝑇 )

property d2S_dep_dT2_g_V
Second temperature derivative of departure entropy with respect to temperature at constant volume for the
gas phase, [(J/mol)/K^3].
𝜕
(︁ )︁ (︁ 2 )︁ (︁
𝜕 𝑃 (𝑉,𝑇 ) 𝜕 𝜕 2 𝜕𝑇 𝑃 (𝑉,𝑇 ) 2𝑃 (𝑉,𝑇 ) 𝜕
(︂ 2
𝜕 𝑆𝑑𝑒𝑝,𝑔
)︂ 𝑅 𝜕𝑇 𝑃 (𝑉, 𝑇 ) − 𝑇 𝜕𝑇 𝑃 (𝑉, 𝑇 ) 𝑅 𝜕𝑇 2 𝑃 (𝑉, 𝑇 ) − 𝑇 + 𝑇 2 𝑅 𝜕𝑇 𝑃 (𝑉, 𝑇
=− + +
𝜕𝑇 2 𝑉 𝑃 2 (𝑉, 𝑇 ) 𝑃 (𝑉, 𝑇 ) 𝑇 𝑃 (𝑉

property d2S_dep_dT2_l
Second temperature derivative of departure entropy with respect to temperature for the liquid phase,
[(J/mol)/K^3].
𝑑
(︁ )︁ (︁ 2 )︁
𝑑 𝑉 (𝑇 ) 𝑑 𝑑 2 𝑑𝑇 𝑉 (𝑇 ) 2𝑉 (𝑇 ) )︀2
𝑅 𝑉 (𝑇 ) − 𝑉 (𝑇 ) 𝑅 𝑉 (𝑇 ) − + 𝑑2
(︀ 𝑑
2 𝑅 𝑑𝑇 𝑅 𝑑𝑇 𝑉 (𝑇 )
𝜕 𝑆𝑑𝑒𝑝,𝑙 2 𝑉 (𝑇 )
𝑑𝑇 𝑇 𝑑𝑇 𝑑𝑇 2 𝑇 𝑇 2
=− + − + −
𝜕𝑇 2 𝑉 2 (𝑇 ) 𝑉 (𝑇 ) 𝑉 (𝑇 ) 𝑉 2 (𝑇 )

property d2S_dep_dT2_l_V
Second temperature derivative of departure entropy with respect to temperature at constant volume for the
liquid phase, [(J/mol)/K^3].
𝜕
(︁ )︁ (︁ 2 )︁ (︁
2 𝜕𝑇 𝑃 (𝑉,𝑇 )
(︂ 2
𝜕 𝑆𝑑𝑒𝑝,𝑙
)︂ 𝑅 𝜕𝑇 𝜕
𝑃 (𝑉, 𝑇 ) − 𝑃 (𝑉,𝑇
𝑇
) 𝜕
𝜕𝑇 𝑃 (𝑉, 𝑇 )
𝜕
𝑅 𝜕𝑇 2 𝑃 (𝑉, 𝑇 ) − 𝑇 + 2𝑃 𝑇(𝑉,𝑇
2
)
𝑅 𝜕𝑇𝜕
𝑃 (𝑉, 𝑇
= − + +
𝜕𝑇 2 𝑉 𝑃 2 (𝑉, 𝑇 ) 𝑃 (𝑉, 𝑇 ) 𝑇 𝑃 (𝑉

property d2S_dep_dTdP_g
Temperature and pressure derivative of departure entropy at constant pressure then temperature for the gas
phase, [(J/mol)/K^2/Pa].
2 2
𝜕 2 𝑆𝑑𝑒𝑝,𝑔 𝑅 𝜕 𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑃
𝜕 𝜕
𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑇𝜕𝜕𝑃 𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑃
𝜕 𝜕
(︂ )︂
𝑉 (𝑇, 𝑃 ) 𝜕𝑇 𝑉 (𝑇, 𝑃 ) 𝜕𝑇 𝑉 (𝑇, 𝑃 ) 16
= − 𝜕𝑇 𝜕𝑃 + 2
− − 2 +
𝜕𝑇 𝜕𝑃 𝑇,𝑃 𝑉 (𝑇, 𝑃 ) 𝑉 (𝑇, 𝑃 ) 𝑏 − 𝑉 (𝑇, 𝑃 ) (𝑏 − 𝑉 (𝑇, 𝑃 ))

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property d2S_dep_dTdP_l
Temperature and pressure derivative of departure entropy at constant pressure then temperature for the
liquid phase, [(J/mol)/K^2/Pa].
2 2
𝜕 2 𝑆𝑑𝑒𝑝,𝑙 𝑅 𝜕𝑇𝜕𝜕𝑃 𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑃
𝜕 𝜕
𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑇𝜕𝜕𝑃 𝑉 (𝑇, 𝑃 ) 𝑅 𝜕𝑃
𝜕 𝜕
(︂ )︂
𝑉 (𝑇, 𝑃 ) 𝜕𝑇 𝑉 (𝑇, 𝑃 ) 𝜕𝑇 𝑉 (𝑇, 𝑃 ) 16
=− + 2
− − 2 +
𝜕𝑇 𝜕𝑃 𝑇,𝑃 𝑉 (𝑇, 𝑃 ) 𝑉 (𝑇, 𝑃 ) 𝑏 − 𝑉 (𝑇, 𝑃 ) (𝑏 − 𝑉 (𝑇, 𝑃 ))

property d2T_dP2_g
Second partial derivative of temperature with respect to pressure (constant volume) for the gas phase,
[K/Pa^2].
(︂ 2 )︂ (︂ 2 )︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃
= −
𝜕𝑃 2 𝑉 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_dP2_l
Second partial derivative of temperature with respect to pressure (constant temperature) for the liquid phase,
[K/Pa^2].
(︂ 2 )︂ (︂ 2 )︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃
= −
𝜕𝑃 2 𝑉 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_dPdV_g
Second partial derivative of temperature with respect to pressure (constant volume) and then volume (con-
stant pressure) for the gas phase, [K*mol/(Pa*m^3)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_dPdV_l
Second partial derivative of temperature with respect to pressure (constant volume) and then volume (con-
stant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_dPdrho_g
Derivative of temperature with respect to molar density, and pressure for the gas phase, [K/(Pa*mol/m^3)].
𝜕2𝑇 𝜕2𝑇
= −𝑉 2
𝜕𝜌𝜕𝑃 𝜕𝑃 𝜕𝑉

property d2T_dPdrho_l
Derivative of temperature with respect to molar density, and pressure for the liquid phase,
[K/(Pa*mol/m^3)].
𝜕2𝑇 𝜕2𝑇
= −𝑉 2
𝜕𝜌𝜕𝑃 𝜕𝑃 𝜕𝑉

property d2T_dV2_g
Second partial derivative of temperature with respect to volume (constant pressure) for the gas phase,
[K*mol^2/m^6].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
= − − + −
𝜕𝑉 2 𝑃 𝜕𝑉 2 𝑇 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉

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property d2T_dV2_l
Second partial derivative of temperature with respect to volume (constant pressure) for the liquid phase,
[K*mol^2/m^6].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
2
= − 2
− + −
𝜕𝑉 𝑃 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉

property d2T_dVdP_g
Second partial derivative of temperature with respect to pressure (constant volume) and then volume (con-
stant pressure) for the gas phase, [K*mol/(Pa*m^3)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_dVdP_l
Second partial derivative of temperature with respect to pressure (constant volume) and then volume (con-
stant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

property d2T_drho2_g
Second derivative of temperature with respect to molar density for the gas phase, [K/(mol/m^3)^2].

𝜕2𝑇 𝜕2𝑇 𝜕𝑇
2
= −𝑉 2 (−𝑉 2 2
− 2𝑉 )
𝜕𝜌 𝜕𝑉 𝜕𝑉

property d2T_drho2_l
Second derivative of temperature with respect to molar density for the liquid phase, [K/(mol/m^3)^2].

𝜕2𝑇 𝜕2𝑇 𝜕𝑇
2
= −𝑉 2 (−𝑉 2 − 2𝑉 )
𝜕𝜌 𝜕𝑉 2 𝜕𝑉

property d2V_dP2_g
Second partial derivative of volume with respect to pressure (constant temperature) for the gas phase,
[m^3/(Pa^2*mol)].
(︂ 2 )︂ (︂ 2 )︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃
=−
𝜕𝑃 2 𝑇 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

property d2V_dP2_l
Second partial derivative of volume with respect to pressure (constant temperature) for the liquid phase,
[m^3/(Pa^2*mol)].
(︂ 2 )︂ (︂ 2 )︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃
= −
𝜕𝑃 2 𝑇 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

property d2V_dPdT_g
Second partial derivative of volume with respect to pressure (constant temperature) and then presssure
(constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

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property d2V_dPdT_l
Second partial derivative of volume with respect to pressure (constant temperature) and then presssure
(constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

property d2V_dT2_g
Second partial derivative of volume with respect to temperature (constant pressure) for the gas phase,
[m^3/(mol*K^2)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
=− − + −
𝜕𝑇 2 𝑃 𝜕𝑇 2 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇

property d2V_dT2_l
Second partial derivative of volume with respect to temperature (constant pressure) for the liquid phase,
[m^3/(mol*K^2)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
= − − + −
𝜕𝑇 2 𝑃 𝜕𝑇 2 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇

property d2V_dTdP_g
Second partial derivative of volume with respect to pressure (constant temperature) and then presssure
(constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

property d2V_dTdP_l
Second partial derivative of volume with respect to pressure (constant temperature) and then presssure
(constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑉 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

property d2a_alpha_dTdP_g_V
Derivative of the temperature derivative of a_alpha with respect to pressure at constant volume (varying
T) for the gas phase, [J^2/mol^2/Pa^2/K].
(︃ (︀ )︀ )︃
𝜕 𝜕𝑎𝛼
(︂ 2 )︂ (︂ )︂
𝜕𝑇 𝑃 𝜕 𝑎𝛼 𝜕𝑇
= ·
𝜕𝑃 𝜕𝑇 2 𝑃 𝜕𝑃 𝑉
𝑉

property d2a_alpha_dTdP_l_V
Derivative of the temperature derivative of a_alpha with respect to pressure at constant volume (varying
T) for the liquid phase, [J^2/mol^2/Pa^2/K].
(︃ (︀ )︀ )︃
𝜕 𝜕𝑎𝛼
(︂ 2 )︂ (︂ )︂
𝜕𝑇 𝑃 𝜕 𝑎𝛼 𝜕𝑇
= ·
𝜕𝑃 𝜕𝑇 2 𝑃 𝜕𝑃 𝑉
𝑉

d2phi_sat_dT2(T, polish=True)
Method to calculate the second temperature derivative of saturation fugacity coefficient of the compound.
This does require solving the EOS itself.

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Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
d2phi_sat_dT2 [float] Second temperature derivative of fugacity coefficient along the
liquid-vapor saturation line, [1/K^2]

Notes

This is presently a numerical calculation.

property d2rho_dP2_g
Second derivative of molar density with respect to pressure for the gas phase, [(mol/m^3)/Pa^2].
)︂2
𝜕2𝜌 𝜕2𝑉 1
(︂
𝜕𝑉 1
= − +2
𝜕𝑃 2 𝜕𝑃 2 𝑉 2 𝜕𝑃 𝑉3

property d2rho_dP2_l
Second derivative of molar density with respect to pressure for the liquid phase, [(mol/m^3)/Pa^2].
)︂2
𝜕2𝜌 𝜕2𝑉 1
(︂
𝜕𝑉 1
= − +2
𝜕𝑃 2 𝜕𝑃 2 𝑉 2 𝜕𝑃 𝑉3

property d2rho_dPdT_g
Second derivative of molar density with respect to pressure and temperature for the gas phase,
[(mol/m^3)/(K*Pa)].

𝜕2𝜌 𝜕2𝑉 1
(︂ )︂ (︂ )︂
𝜕𝑉 𝜕𝑉 1
=− + 2
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑃 𝑉 2 𝜕𝑇 𝜕𝑃 𝑉 3

property d2rho_dPdT_l
Second derivative of molar density with respect to pressure and temperature for the liquid phase,
[(mol/m^3)/(K*Pa)].

𝜕2𝜌 𝜕2𝑉 1
(︂ )︂ (︂ )︂
𝜕𝑉 𝜕𝑉 1
=− 2
+ 2
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑃 𝑉 𝜕𝑇 𝜕𝑃 𝑉 3

property d2rho_dT2_g
Second derivative of molar density with respect to temperature for the gas phase, [(mol/m^3)/K^2].
)︂2
𝜕2𝜌 𝜕2𝑉 1
(︂
𝜕𝑉 1
2
=− 2 2 +2
𝜕𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝑉3

property d2rho_dT2_l
Second derivative of molar density with respect to temperature for the liquid phase, [(mol/m^3)/K^2].
)︂2
𝜕2𝜌 𝜕2𝑉 1
(︂
𝜕𝑉 1
2
=− 2 2 +2
𝜕𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝑉3

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property d3a_alpha_dT3
Method to calculate the third temperature derivative of 𝑎𝛼, [J^2/mol^2/Pa/K^3]. This parameter is needed
for some higher derivatives that are needed in some flash calculations.
Returns
d3a_alpha_dT3 [float] Third temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^3]
property dH_dep_dP_g
Derivative of departure enthalpy with respect to pressure for the gas phase, [(J/mol)/Pa].
(︀ 𝑑 )︀ 𝑑
𝜕𝐻𝑑𝑒𝑝,𝑔 𝑑 4 𝑇 𝑑𝑇 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝑑𝑃 𝑉 (𝑃 )
=𝑃 𝑉 (𝑃 ) + 𝑉 (𝑃 ) + (︁ 2
)︁
𝜕𝑃 𝑑𝑃 (𝛿+2𝑉 (𝑃
(𝛿 2 − 4𝜖) − 𝛿2 −4𝜖 + 1))

property dH_dep_dP_g_V
Derivative of departure enthalpy with respect to pressure at constant volume for the liquid phase,
[(J/mol)/Pa].
(︂ (︂ 𝜕𝑎𝛼 )︂ )︂
𝜕 ( 𝜕𝑇 ) (︀ 𝜕𝑎𝛼 )︀ (︀ 𝜕𝑇 )︀ (︀ 𝜕𝑎𝛼 )︀ (︁ )︁
2 𝑇 𝑃
+ − atanh √2𝑉 +𝛿
𝜕𝑃 𝜕𝑇 𝑃 𝜕𝑃 𝑉 𝜕𝑃 𝑉 2
𝛿 −4𝜖
(︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝑇 𝑉
= −𝑅 +𝑉 + √
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝛿 2 − 4𝜖

property dH_dep_dP_l
Derivative of departure enthalpy with respect to pressure for the liquid phase, [(J/mol)/Pa].
(︀ 𝑑 )︀ 𝑑
𝜕𝐻𝑑𝑒𝑝,𝑙 𝑑 4 𝑇 𝑑𝑇 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝑑𝑃 𝑉 (𝑃 )
=𝑃 𝑉 (𝑃 ) + 𝑉 (𝑃 ) + (︁ 2
)︁
𝜕𝑃 𝑑𝑃 (𝛿+2𝑉 (𝑃
(𝛿 2 − 4𝜖) − 𝛿2 −4𝜖 + 1))

property dH_dep_dP_l_V
Derivative of departure enthalpy with respect to pressure at constant volume for the gas phase, [(J/mol)/Pa].
(︂ (︂ 𝜕𝑎𝛼 )︂ )︂
𝜕 ( 𝜕𝑇 ) (︀ 𝜕𝑎𝛼 )︀ (︀ 𝜕𝑇 )︀ (︀ 𝜕𝑎𝛼 )︀ (︁ )︁
2 𝑇 𝑃
+ − atanh √2𝑉 +𝛿
𝜕𝑃 𝜕𝑇 𝑃 𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝛿 2 −4𝜖
(︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝑇 𝑉
= −𝑅 +𝑉 + √
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝛿 2 − 4𝜖

property dH_dep_dT_g
Derivative of departure enthalpy with respect to temperature for the gas phase, [(J/mol)/K].
(︀ 𝑑 )︀ 𝑑
𝛿 + 2𝑉 (𝑇 ) 𝑑2 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝑑𝑇
(︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑔 𝑑 2𝑇 4 𝑇 𝑑𝑇 𝑉 (𝑇 )
=𝑃 𝑉 (𝑇 ) − 𝑅 + √ atanh √ 2
a𝛼 (𝑇 ) + (︁ 2
)︁
𝜕𝑇 𝑑𝑇 2
𝛿 − 4𝜖 𝛿 − 4𝜖 𝑑𝑇
2
(𝛿 2 − 4𝜖) − (𝛿+2𝑉2
(𝑇 ))
+ 1
𝛿 −4𝜖

property dH_dep_dT_g_V
Derivative of departure enthalpy with respect to temperature at constant volume for the gas phase,
[(J/mol)/K].
(︁ )︁ 2
2𝑉 +𝛿 𝑑
(︂ )︂ 2𝑇 atanh √ 𝑔 a (𝑇 )
𝜕𝐻𝑑𝑒𝑝,𝑔 𝛿 2 −4𝜖 𝑑𝑇 2 𝛼 𝜕
= −𝑅 + √ + 𝑉𝑔 𝑃 (𝑇, 𝑉 )
𝜕𝑇 𝑉
2
𝛿 − 4𝜖 𝜕𝑇

property dH_dep_dT_l
Derivative of departure enthalpy with respect to temperature for the liquid phase, [(J/mol)/K].
(︀ 𝑑 )︀ 𝑑
𝛿 + 2𝑉 (𝑇 ) 𝑑2 a𝛼 (𝑇 ) − a𝛼 (𝑇 ) 𝑑𝑇
(︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑙 𝑑 2𝑇 4 𝑇 𝑑𝑇 𝑉 (𝑇 )
=𝑃 𝑉 (𝑇 ) − 𝑅 + √ atanh √ 2
a𝛼 (𝑇 ) + (︁ 2
)︁
𝜕𝑇 𝑑𝑇 2
𝛿 − 4𝜖 2
𝛿 − 4𝜖 𝑑𝑇 2 (𝛿+2𝑉 (𝑇
(𝛿 − 4𝜖) − 𝛿2 −4𝜖 + 1))

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property dH_dep_dT_l_V
Derivative of departure enthalpy with respect to temperature at constant volume for the liquid phase,
[(J/mol)/K].
(︁ )︁ 2
(︂ )︂ 2𝑇 atanh √2𝑉𝑙 +𝛿 𝑑
a (𝑇 )
𝜕𝐻𝑑𝑒𝑝,𝑙 𝛿 −4𝜖 𝑑𝑇 2 𝛼
2 𝜕
= −𝑅 + √ + 𝑉𝑙 𝑃 (𝑇, 𝑉 )
𝜕𝑇 𝑉 𝛿 2 − 4𝜖 𝜕𝑇

dH_dep_dT_sat_g(T, polish=False)
Method to calculate and return the temperature derivative of saturation vapor excess enthalpy.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
dH_dep_dT_sat_g [float] Vapor phase temperature derivative of excess enthalpy along the
liquid-vapor saturation line, [J/mol/K]
dH_dep_dT_sat_l(T, polish=False)
Method to calculate and return the temperature derivative of saturation liquid excess enthalpy.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
dH_dep_dT_sat_l [float] Liquid phase temperature derivative of excess enthalpy along the
liquid-vapor saturation line, [J/mol/K]
property dH_dep_dV_g_P
Derivative of departure enthalpy with respect to volume at constant pressure for the gas phase, [J/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝑇
= ·
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

property dH_dep_dV_g_T
Derivative of departure enthalpy with respect to volume at constant temperature for the gas phase, [J/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝐻𝑑𝑒𝑝,𝑔 𝜕𝑃
= ·
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

property dH_dep_dV_l_P
Derivative of departure enthalpy with respect to volume at constant pressure for the liquid phase, [J/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑙 𝜕𝐻𝑑𝑒𝑝,𝑙 𝜕𝑇
= ·
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

property dH_dep_dV_l_T
Derivative of departure enthalpy with respect to volume at constant temperature for the gas phase, [J/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐻𝑑𝑒𝑝,𝑙 𝜕𝐻𝑑𝑒𝑝,𝑙 𝜕𝑃
= ·
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

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property dP_drho_g
Derivative of pressure with respect to molar density for the gas phase, [Pa/(mol/m^3)].

𝜕𝑃 𝜕𝑃
= −𝑉 2
𝜕𝜌 𝜕𝑉

property dP_drho_l
Derivative of pressure with respect to molar density for the liquid phase, [Pa/(mol/m^3)].

𝜕𝑃 𝜕𝑃
= −𝑉 2
𝜕𝜌 𝜕𝑉

dPsat_dT(T, polish=False, also_Psat=False)

Generic method to calculate the temperature derivative of vapor pressure for a specified T. Implements the
analytical derivative of the three polynomials described in Psat.
As with Psat, results above the critical temperature are meaningless. The first-order polynomial which
is used to calculate it under 0.32 Tc may not be physicall meaningful, due to there normally not being a
volume solution to the EOS which can produce that low of a pressure.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to attempt to use a numerical solver to make the solution
more precise or not
also_Psat [bool, optional] Calculating dPsat_dT necessarily involves calculating Psat; when
this is set to True, a second return value is added, whic is the actual Psat value.
Returns
dPsat_dT [float] Derivative of vapor pressure with respect to temperature, [Pa/K]
Psat [float, returned if also_Psat is True] Vapor pressure, [Pa]

Notes

There is a small step change at 0.32 Tc for all EOS due to the two switch between polynomials at that point.
Useful for calculating enthalpy of vaporization with the Clausius Clapeyron Equation. Derived with
SymPy’s diff and cse.
property dS_dep_dP_g
Derivative of departure entropy with respect to pressure for the gas phase, [(J/mol)/K/Pa].

𝑅 𝑑 𝑉 (𝑃 ) 𝑅 𝑑 𝑉 (𝑃 ) 𝑑 𝑑
𝑅2 𝑇
(︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑔 4 𝑑𝑃 𝑉 (𝑃 ) 𝑑𝑇 a𝛼 (𝑇 ) 𝑃 𝑑 𝑉 (𝑃 )
= − 𝑑𝑃 + 𝑑𝑃 + (︁ 2
)︁ + 𝑉 (𝑃 ) +
𝜕𝑃 𝑉 (𝑃 ) −𝑏 + 𝑉 (𝑃 ) (𝛿 2 − 4𝜖) − (𝛿+2𝑉 (𝑃 ))
+1 𝑃 𝑉 (𝑃 ) 𝑅𝑇 𝑑𝑃 𝑅𝑇
𝛿 2 −4𝜖

property dS_dep_dP_g_V
Derivative of departure entropy with respect to pressure at constant volume for the gas phase,
[(J/mol)/K/Pa].
(︁ )︁ (︂ 𝜕 ( 𝜕𝑎𝛼 ) )︂
2𝑉 +𝛿 𝑑
𝜕𝑇
(︁ )︁
2 atanh √𝛿2 −4𝜖 𝑃
𝑅 2
−
𝑃 𝑉 𝑑𝑃 𝑇 (𝑃 )
+ 𝑉
𝑅𝑇 (𝑃 ) 𝑇 (𝑃 )
𝜕𝑃
(︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑔 𝑉
2
𝑅𝑇 (𝑃 )
= √ +
𝜕𝑃 𝑉 𝛿 2 − 4𝜖 𝑃𝑉

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property dS_dep_dP_l
Derivative of departure entropy with respect to pressure for the liquid phase, [(J/mol)/K/Pa].

𝑅 𝑑 𝑉 (𝑃 ) 𝑅 𝑑 𝑉 (𝑃 ) 𝑑 𝑑
𝑅2 𝑇
(︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑙 4 𝑑𝑃 𝑉 (𝑃 ) 𝑑𝑇 a𝛼 (𝑇 ) 𝑃 𝑑 𝑉 (𝑃 )
= − 𝑑𝑃 + 𝑑𝑃 + (︁ 2
)︁ + 𝑉 (𝑃 ) +
𝜕𝑃 𝑉 (𝑃 ) −𝑏 + 𝑉 (𝑃 ) (𝛿 2 − 4𝜖) − (𝛿+2𝑉 (𝑃 ))
+1 𝑃 𝑉 (𝑃 ) 𝑅𝑇 𝑑𝑃 𝑅𝑇
𝛿 2 −4𝜖

property dS_dep_dP_l_V
Derivative of departure entropy with respect to pressure at constant volume for the liquid phase,
[(J/mol)/K/Pa].
(︁ )︁ (︂ 𝜕 ( 𝜕𝑎𝛼 ) )︂
2𝑉 +𝛿 𝑃 𝑉 𝑑 𝑇 (𝑃 )
𝜕𝑇
(︁ )︁
(︂ )︂ 2 atanh √
𝛿 2 −4𝜖 𝜕𝑃
𝑃
𝑅2 − 𝑅𝑇𝑑𝑃2 (𝑃 ) + 𝑅𝑇𝑉(𝑃 ) 𝑇 (𝑃 )
𝜕𝑆𝑑𝑒𝑝,𝑙 𝑉
= √ +
𝜕𝑃 𝑉 𝛿 2 − 4𝜖 𝑃𝑉

property dS_dep_dT_g
Derivative of departure entropy with respect to temperature for the gas phase, [(J/mol)/K^2].
2
𝑅 𝑑 𝑉 (𝑇 ) 𝑅 𝑑 𝑉 (𝑇 ) 𝑑 𝑑 𝑑
𝑅2 𝑇
(︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑔 4 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 a𝛼 (𝑇 ) 2 𝑑𝑇 2 a𝛼 (𝑇 ) 𝛿 + 2𝑉 (𝑇 )
= − 𝑑𝑇 + 𝑑𝑇 + (︁ 2
)︁ + √ atanh √ +
𝜕𝑇 𝑉 (𝑇 ) −𝑏 + 𝑉 (𝑇 ) (𝛿 2 − 4𝜖) − (𝛿+2𝑉 (𝑇 ))
+1 𝛿 2 − 4𝜖 𝛿 2 − 4𝜖 𝑃 𝑉 (𝑇
𝛿 2 −4𝜖

property dS_dep_dT_g_V
Derivative of departure entropy with respect to temperature at constant volume for the gas phase,
[(J/mol)/K^2].
(︁ 𝜕 )︁ (︁ )︁ 2
𝑉 𝜕𝑇 𝑃 (𝑇,𝑉 ) 𝑉 𝑃 (𝑇,𝑉 )
(︂ )︂ 𝑅 2
𝑇 − 2 atanh √2𝑉 +𝛿 𝑑
a𝛼 (𝑇 )
𝜕𝑆𝑑𝑒𝑝,𝑔 𝑅𝑇 𝑅𝑇 2
𝛿 2 −4𝜖 𝑑𝑇 2
= + √
𝜕𝑇 𝑉 𝑉 𝑃 (𝑇, 𝑉 ) 𝛿 2 − 4𝜖

property dS_dep_dT_l
Derivative of departure entropy with respect to temperature for the liquid phase, [(J/mol)/K^2].
2
𝑅 𝑑 𝑉 (𝑇 ) 𝑅 𝑑 𝑉 (𝑇 ) 𝑑 𝑑 𝑑
𝑅2 𝑇
(︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑙 4 𝑑𝑇 𝑉 (𝑇 ) 𝑑𝑇 a𝛼 (𝑇 ) 2 𝑑𝑇 2 a𝛼 (𝑇 ) 𝛿 + 2𝑉 (𝑇 )
= − 𝑑𝑇 + 𝑑𝑇 + (︁ 2
)︁ + √ atanh √ +
𝜕𝑇 𝑉 (𝑇 ) −𝑏 + 𝑉 (𝑇 ) (𝛿 2 − 4𝜖) − (𝛿+2𝑉 2
(𝑇 ))
+ 1 𝛿 2 − 4𝜖 𝛿 2 − 4𝜖 𝑃 𝑉 (𝑇 )
𝛿 −4𝜖

property dS_dep_dT_l_V
Derivative of departure entropy with respect to temperature at constant volume for the liquid phase,
[(J/mol)/K^2].
(︁ 𝜕 )︁ (︁ )︁ 2
𝑉 𝜕𝑇 𝑃 (𝑇,𝑉 ) 𝑉 𝑃 (𝑇,𝑉 )
(︂ )︂ 𝑅 2
𝑇 − 2 atanh √2𝑉 +𝛿 𝑑
a𝛼 (𝑇 )
𝜕𝑆𝑑𝑒𝑝,𝑙 𝑅𝑇 𝑅𝑇 2
𝛿 −4𝜖 𝑑𝑇 2
2
= + √
𝜕𝑇 𝑉 𝑉 𝑃 (𝑇, 𝑉 ) 𝛿 2 − 4𝜖

dS_dep_dT_sat_g(T, polish=False)
Method to calculate and return the temperature derivative of saturation vapor excess entropy.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns

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dS_dep_dT_sat_g [float] Vapor phase temperature derivative of excess entropy along the
liquid-vapor saturation line, [J/mol/K^2]
dS_dep_dT_sat_l(T, polish=False)
Method to calculate and return the temperature derivative of saturation liquid excess entropy.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
dS_dep_dT_sat_l [float] Liquid phase temperature derivative of excess entropy along the
liquid-vapor saturation line, [J/mol/K^2]
property dS_dep_dV_g_P
Derivative of departure entropy with respect to volume at constant pressure for the gas phase, [J/K/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑔 𝜕𝑆𝑑𝑒𝑝,𝑔 𝜕𝑇
= ·
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

property dS_dep_dV_g_T
Derivative of departure entropy with respect to volume at constant temperature for the gas phase, [J/K/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑔 𝜕𝑆𝑑𝑒𝑝,𝑔 𝜕𝑃
= ·
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

property dS_dep_dV_l_P
Derivative of departure entropy with respect to volume at constant pressure for the liquid phase, [J/K/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑙 𝜕𝑆𝑑𝑒𝑝,𝑙 𝜕𝑇
= ·
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

property dS_dep_dV_l_T
Derivative of departure entropy with respect to volume at constant temperature for the gas phase, [J/K/m^3].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑆𝑑𝑒𝑝,𝑙 𝜕𝑆𝑑𝑒𝑝,𝑙 𝜕𝑃
= ·
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

property dT_drho_g
Derivative of temperature with respect to molar density for the gas phase, [K/(mol/m^3)].
𝜕𝑇 𝜕𝑇
=𝑉2
𝜕𝜌 𝜕𝑉

property dT_drho_l
Derivative of temperature with respect to molar density for the liquid phase, [K/(mol/m^3)].
𝜕𝑇 𝜕𝑇
=𝑉2
𝜕𝜌 𝜕𝑉

property dZ_dP_g
Derivative of compressibility factor with respect to pressure for the gas phase, [1/Pa].
(︂ )︂
𝜕𝑍 1 𝜕𝑉
= 𝑉 −
𝜕𝑃 𝑅𝑇 𝜕𝑃

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property dZ_dP_l
Derivative of compressibility factor with respect to pressure for the liquid phase, [1/Pa].
(︂ )︂
𝜕𝑍 1 𝜕𝑉
= 𝑉 −
𝜕𝑃 𝑅𝑇 𝜕𝑃

property dZ_dT_g
Derivative of compressibility factor with respect to temperature for the gas phase, [1/K].
(︂ )︂
𝜕𝑍 𝑃 𝜕𝑉 𝑉
= −
𝜕𝑇 𝑅𝑇 𝜕𝑇 𝑇

property dZ_dT_l
Derivative of compressibility factor with respect to temperature for the liquid phase, [1/K].
(︂ )︂
𝜕𝑍 𝑃 𝜕𝑉 𝑉
= −
𝜕𝑇 𝑅𝑇 𝜕𝑇 𝑇

property da_alpha_dP_g_V
Derivative of the a_alpha with respect to pressure at constant volume (varying T) for the gas phase,
[J^2/mol^2/Pa^2].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑎𝛼 𝜕𝑎𝛼 𝜕𝑇
= ·
𝜕𝑃 𝑉 𝜕𝑇 𝑃 𝜕𝑃 𝑉

property da_alpha_dP_l_V
Derivative of the a_alpha with respect to pressure at constant volume (varying T) for the liquid phase,
[J^2/mol^2/Pa^2].
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑎𝛼 𝜕𝑎𝛼 𝜕𝑇
= ·
𝜕𝑃 𝑉 𝜕𝑇 𝑃 𝜕𝑃 𝑉

property dbeta_dP_g
Derivative of isobaric expansion coefficient with respect to pressure for the gas phase, [1/(Pa*K)].
𝜕2 𝜕 𝜕
𝜕𝛽𝑔 𝜕𝑇 𝜕𝑃 𝑉 (𝑇, 𝑃 )𝑔 𝜕𝑃 𝑉 (𝑇, 𝑃 )𝑔 𝜕𝑇 𝑉 (𝑇, 𝑃 )𝑔
= −
𝜕𝑃 𝑉 (𝑇, 𝑃 )𝑔 𝑉 2 (𝑇, 𝑃 )𝑔

property dbeta_dP_l
Derivative of isobaric expansion coefficient with respect to pressure for the liquid phase, [1/(Pa*K)].
𝜕2 𝜕 𝜕
𝜕𝛽𝑔 𝜕𝑇 𝜕𝑃𝑉 (𝑇, 𝑃 )𝑙 𝜕𝑃 𝑉 (𝑇, 𝑃 )𝑙 𝜕𝑇 𝑉 (𝑇, 𝑃 )𝑙
= − 2
𝜕𝑃 𝑉 (𝑇, 𝑃 )𝑙 𝑉 (𝑇, 𝑃 )𝑙

property dbeta_dT_g
Derivative of isobaric expansion coefficient with respect to temperature for the gas phase, [1/K^2].
(︁ )︁2
𝜕2 𝜕
𝑉 (𝑇, 𝑃 )𝑔
𝜕𝛽𝑔 𝜕𝑇 2 𝑉 (𝑇, 𝑃 )𝑔 𝜕𝑇
= −
𝜕𝑇 𝑉 (𝑇, 𝑃 )𝑔 𝑉 2 (𝑇, 𝑃 )𝑔

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property dbeta_dT_l
Derivative of isobaric expansion coefficient with respect to temperature for the liquid phase, [1/K^2].
𝜕2
(︀ 𝜕
)︀2
𝜕𝛽𝑙 𝜕𝑇 2 𝑉 (𝑇, 𝑃 )𝑙 𝜕𝑇𝑉 (𝑇, 𝑃 )𝑙
= −
𝜕𝑇 𝑉 (𝑇, 𝑃 )𝑙 𝑉 2 (𝑇, 𝑃 )𝑙

property dfugacity_dP_g
Derivative of fugacity with respect to pressure for the gas phase, [-].
(︂ )︂
𝜕(fugacity)𝑔 𝑃 𝜕 𝜕 1 1
= −𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) 𝑒 𝑅𝑇 (−𝑇 Sdep (𝑇,𝑃 )+Hdep (𝑇,𝑃 )) + 𝑒 𝑅𝑇 (−𝑇 Sdep (𝑇,𝑃 )+Hdep (𝑇
𝜕𝑃 𝑅𝑇 𝜕𝑃 𝜕𝑃

property dfugacity_dP_l
Derivative of fugacity with respect to pressure for the liquid phase, [-].
(︂ )︂
𝜕(fugacity)𝑙 𝑃 𝜕 𝜕 1 1
= −𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) 𝑒 𝑅𝑇 (−𝑇 Sdep (𝑇,𝑃 )+Hdep (𝑇,𝑃 )) + 𝑒 𝑅𝑇 (−𝑇 Sdep (𝑇,𝑃 )+Hdep (𝑇,
𝜕𝑃 𝑅𝑇 𝜕𝑃 𝜕𝑃

property dfugacity_dT_g
Derivative of fugacity with respect to temperature for the gas phase, [Pa/K].
(︂ (︂ )︂
𝜕(fugacity)𝑔 1 𝜕 𝜕 1
=𝑃 −𝑇 Sdep (𝑇, 𝑃 ) − Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) − (−𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 )
𝜕𝑇 𝑅𝑇 𝜕𝑇 𝜕𝑇 𝑅𝑇 2

property dfugacity_dT_l
Derivative of fugacity with respect to temperature for the liquid phase, [Pa/K].
(︂ (︂ )︂
𝜕(fugacity)𝑙 1 𝜕 𝜕 1
=𝑃 −𝑇 Sdep (𝑇, 𝑃 ) − Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) − (−𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 )
𝜕𝑇 𝑅𝑇 𝜕𝑇 𝜕𝑇 𝑅𝑇 2

discriminant(T=None, P=None)
Method to compute the discriminant of the cubic volume solution with the current EOS parameters, op-
tionally at the same (assumed) T, and P or at different ones, if values are specified.
Parameters
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
Returns
discriminant [float] Discriminant, [-]

Notes

This call is quite quick; only 𝑎𝛼 is needed and if T is the same as the current object than it has already been
computed.
The formula is as follows:
(︃ (︀ 𝑃 𝑏 )︀ )︃ (︃ (︀ 𝑃 𝑏 )︀ )︃ (︃ (︀ 𝑃 𝑏 )︀
27𝑃 2 𝜖 𝑅𝑇 +1 27𝑃 2 𝑏 a𝛼 (𝑇 ) 𝑃 2 𝜖 𝑅𝑇 +1 𝑃 2 𝑏 a𝛼 (𝑇 ) 𝑃 2 𝜖 𝑅𝑇 +1 𝑃
discriminant = − − 2 2
− 3 3
− 2 2
− 3 3
+ − 2 2
−
𝑅 𝑇 𝑅 𝑇 𝑅 𝑇 𝑅 𝑇 𝑅 𝑇

The formula is derived as follows:

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>>> from sympy import *

>>> P, T, R, b = symbols('P, T, R, b')
>>> a_alpha = symbols(r'a\ \alpha', cls=Function)
>>> delta, epsilon = symbols('delta, epsilon')
>>> eta = b
>>> B = b*P/(R*T)
>>> deltas = delta*P/(R*T)
>>> thetas = a_alpha(T)*P/(R*T)**2
>>> epsilons = epsilon*(P/(R*T))**2
>>> etas = eta*P/(R*T)
>>> a = 1
>>> b = (deltas - B - 1)
>>> c = (thetas + epsilons - deltas*(B+1))
>>> d = -(epsilons*(B+1) + thetas*etas)
>>> disc = b*b*c*c - 4*a*c*c*c - 4*b*b*b*d - 27*a*a*d*d + 18*a*b*c*d

Examples

>>> base = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, P=1E6)

>>> base.discriminant()
-0.001026390999
>>> base.discriminant(T=400)
0.0010458828
>>> base.discriminant(T=400, P=1e9)
12584660355.4

property dphi_dP_g
Derivative of fugacity coefficient with respect to pressure for the gas phase, [1/Pa].
(︀ 𝜕 𝜕
)︀ −𝑇 Sdep (𝑇 ,𝑃 )+Hdep (𝑇 ,𝑃 )
𝜕𝜑 −𝑇 𝜕𝑃 Sdep (𝑇, 𝑃 ) + 𝜕𝑃 Hdep (𝑇, 𝑃 ) 𝑒 𝑅𝑇
=
𝜕𝑃 𝑅𝑇

property dphi_dP_l
Derivative of fugacity coefficient with respect to pressure for the liquid phase, [1/Pa].
(︀ 𝜕 𝜕
)︀ −𝑇 Sdep (𝑇 ,𝑃 )+Hdep (𝑇 ,𝑃 )
𝜕𝜑 −𝑇 𝜕𝑃 Sdep (𝑇, 𝑃 ) + 𝜕𝑃 Hdep (𝑇, 𝑃 ) 𝑒 𝑅𝑇
=
𝜕𝑃 𝑅𝑇

property dphi_dT_g
Derivative of fugacity coefficient with respect to temperature for the gas phase, [1/K].
(︃ )︃
𝜕 𝜕
𝜕𝜑 −𝑇 𝜕𝑇 Sdep (𝑇, 𝑃 ) − Sdep (𝑇, 𝑃 ) + 𝜕𝑇 Hdep (𝑇, 𝑃 ) −𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) −𝑇 Sdep (𝑇 ,𝑃 )+Hdep (𝑇 ,𝑃 )
= − 2
𝑒 𝑅𝑇
𝜕𝑇 𝑅𝑇 𝑅𝑇

property dphi_dT_l
Derivative of fugacity coefficient with respect to temperature for the liquid phase, [1/K].
(︃ )︃
𝜕 𝜕
𝜕𝜑 −𝑇 𝜕𝑇 Sdep (𝑇, 𝑃 ) − Sdep (𝑇, 𝑃 ) + 𝜕𝑇 Hdep (𝑇, 𝑃 ) −𝑇 Sdep (𝑇, 𝑃 ) + Hdep (𝑇, 𝑃 ) −𝑇 Sdep (𝑇 ,𝑃 )+Hdep (𝑇 ,𝑃 )
= − 2
𝑒 𝑅𝑇
𝜕𝑇 𝑅𝑇 𝑅𝑇

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dphi_sat_dT(T, polish=True)
Method to calculate the temperature derivative of saturation fugacity coefficient of the compound. This
does require solving the EOS itself.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
dphi_sat_dT [float] First temperature derivative of fugacity coefficient along the liquid-
vapor saturation line, [1/K]
property drho_dP_g
Derivative of molar density with respect to pressure for the gas phase, [(mol/m^3)/Pa].

𝜕𝜌 −1 𝜕𝑉
= 2
𝜕𝑃 𝑉 𝜕𝑃

property drho_dP_l
Derivative of molar density with respect to pressure for the liquid phase, [(mol/m^3)/Pa].

𝜕𝜌 −1 𝜕𝑉
= 2
𝜕𝑃 𝑉 𝜕𝑃

property drho_dT_g
Derivative of molar density with respect to temperature for the gas phase, [(mol/m^3)/K].

𝜕𝜌 1 𝜕𝑉
=− 2
𝜕𝑇 𝑉 𝜕𝑇

property drho_dT_l
Derivative of molar density with respect to temperature for the liquid phase, [(mol/m^3)/K].

𝜕𝜌 1 𝜕𝑉
=− 2
𝜕𝑇 𝑉 𝜕𝑇

classmethod from_json(json_repr)
Method to create a eos from a JSON serialization of another eos.
Parameters
json_repr [dict] JSON-friendly representation, [-]
Returns
eos [GCEOS] Newly created object from the json serialization, [-]

Notes

It is important that the input string be in the same format as that created by GCEOS.as_json.

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Examples

>>> eos = MSRKTranslated(Tc=507.6, Pc=3025000, omega=0.2975, c=22.0561E-6, M=0.

˓→7446, N=0.2476, T=250., P=1E6)

>>> string = eos.as_json()

>>> new_eos = GCEOS.from_json(string)
>>> assert eos.__dict__ == new_eos.__dict__

property fugacity_g
Fugacity for the gas phase, [Pa].
(︂ )︂
𝐺𝑑𝑒𝑝
fugacity = 𝑃 exp
𝑅𝑇

property fugacity_l
Fugacity for the liquid phase, [Pa].
(︂ )︂
𝐺𝑑𝑒𝑝
fugacity = 𝑃 exp
𝑅𝑇

property kappa_g
Isothermal (constant-temperature) expansion coefficient for the gas phase, [1/Pa].
−1 𝜕𝑉
𝜅=
𝑉 𝜕𝑃

property kappa_l
Isothermal (constant-temperature) expansion coefficient for the liquid phase, [1/Pa].
−1 𝜕𝑉
𝜅=
𝑉 𝜕𝑃

kwargs = {}
Dictionary which holds input parameters to an EOS which are non-standard; this excludes T, P, V, omega,
Tc, Pc, Vc but includes EOS specific parameters like S1 and alpha_coeffs.
kwargs_keys = ()
property lnphi_g
The natural logarithm of the fugacity coefficient for the gas phase, [-].
property lnphi_l
The natural logarithm of the fugacity coefficient for the liquid phase, [-].
model_hash()
Basic method to calculate a hash of the non-state parts of the model This is useful for comparing to models
to determine if they are the same, i.e. in a VLL flash it is important to know if both liquids have the same
model.
Note that the hashes should only be compared on the same system running in the same process!
Returns
model_hash [int] Hash of the object’s model parameters, [-]
property more_stable_phase
Checks the Gibbs energy of each possible phase, and returns ‘l’ if the liquid-like phase is more stable, and
‘g’ if the vapor-like phase is more stable.

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Examples

>>> PR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6).more_stable_phase

'l'

property mpmath_volume_ratios
Method to compare, as ratios, the volumes of the implemented cubic solver versus those calculated using
mpmath.
Returns
ratios [list[mpc]] Either 1 or 3 volume ratios as calculated by mpmath, [-]

Examples

>>> eos = PRTranslatedTwu(T=300, P=1e5, Tc=512.5, Pc=8084000.0, omega=0.559,␣

˓→alpha_coeffs=(0.694911, 0.9199, 1.7), c=-1e-6)

>>> eos.mpmath_volume_ratios
(mpc(real='0.99999999999999995', imag='0.0'), mpc(real='0.999999999999999965',␣
˓→imag='0.0'), mpc(real='1.00000000000000005', imag='0.0'))

property mpmath_volumes
Method to calculate to a high precision the exact roots to the cubic equation, using mpmath.
Returns
Vs [tuple[mpf]] 3 Real or not real volumes as calculated by mpmath, [m^3/mol]

Examples

>>> eos = PRTranslatedTwu(T=300, P=1e5, Tc=512.5, Pc=8084000.0, omega=0.559,␣

˓→alpha_coeffs=(0.694911, 0.9199, 1.7), c=-1e-6)

>>> eos.mpmath_volumes
(mpf('0.0000489261705320261435106226558966745'), mpf('0.
˓→000541508154451321441068958547812526'), mpf('0.

˓→0243149463942697410611501615357228'))

property mpmath_volumes_float
Method to calculate real roots of a cubic equation, using mpmath, but returned as floats.
Returns
Vs [list[float]] All volumes calculated by mpmath, [m^3/mol]

Examples

>>> eos = PRTranslatedTwu(T=300, P=1e5, Tc=512.5, Pc=8084000.0, omega=0.559,␣

˓→alpha_coeffs=(0.694911, 0.9199, 1.7), c=-1e-6)

>>> eos.mpmath_volumes_float
((4.892617053202614e-05+0j), (0.0005415081544513214+0j), (0.
˓→024314946394269742+0j))

multicomponent = False
Whether or not the EOS is multicomponent or not

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nonstate_constants = ('Tc', 'Pc', 'omega', 'kwargs', 'a', 'b', 'delta', 'epsilon')

property phi_g
Fugacity coefficient for the gas phase, [Pa].
fugacity
𝜑=
𝑃

property phi_l
Fugacity coefficient for the liquid phase, [Pa].
fugacity
𝜑=
𝑃

phi_sat(T, polish=True)
Method to calculate the saturation fugacity coefficient of the compound. This does not require solving the
EOS itself.
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to perform a rigorous calculation or to use a polynomial fit,
[-]
Returns
phi_sat [float] Fugacity coefficient along the liquid-vapor saturation line, [-]

Notes

Accuracy is generally around 1e-7. If Tr is under 0.32, the rigorous method is always used, but a solution
may not exist if both phases cannot coexist. If Tr is above 1, likewise a solution does not exist.
resolve_full_alphas()
Generic method to resolve the eos with fully calculated alpha derviatives. Re-calculates properties with the
new alpha derivatives for any previously solved roots.
property rho_g
Gas molar density, [mol/m^3].
1
𝜌𝑔 =
𝑉𝑔

property rho_l
Liquid molar density, [mol/m^3].
1
𝜌𝑙 =
𝑉𝑙

saturation_prop_plot(prop, Tmin=None, Tmax=None, pts=100, plot=False, show=False, both=False)

Method to create a plot of a specified property of the EOS along the (pure component) saturation line.
Parameters
prop [str] Property to be used; such as ‘H_dep_l’ ( when both is False) or ‘H_dep’ (when
both is True), [-]
Tmin [float] Minimum temperature of calculation; if this is too low the saturation routines
will stop converging, [K]

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Tmax [float] Maximum temperature of calculation; cannot be above the critical temperature,
[K]
pts [int, optional] The number of temperature points to include [-]
plot [bool] If False, the calculated values and temperatures are returned without plotting the
data, [-]
show [bool] Whether or not the plot should be rendered and shown; a handle to it is returned
if plot is True for other purposes such as saving the plot to a file, [-]
both [bool] When true, append ‘_l’ and ‘_g’ and draw both the liquid and vapor property
specified and return two different sets of values.
Returns
Ts [list[float]] Logarithmically spaced temperatures in specified range, [K]
props [list[float]] The property specified if both is False; otherwise, the liquid properties,
[various]
props_g [list[float]] The gas properties, only returned if both is True, [various]
fig [matplotlib.figure.Figure] Plotted figure, only returned if plot is True, [-]
scalar = True
set_from_PT(Vs, only_l=False, only_g=False)
Counts the number of real volumes in Vs, and determines what to do. If there is only one
real volume, the method set_properties_from_solution is called with it. If there are two real vol-
umes, set_properties_from_solution is called once with each volume. The phase is returned by
set_properties_from_solution, and the volumes is set to either V_l or V_g as appropriate.
Parameters
Vs [list[float]] Three possible molar volumes, [m^3/mol]
only_l [bool] When true, if there is a liquid and a vapor root, only the liquid root (and prop-
erties) will be set.
only_g [bool] When true, if there is a liquid and a vapor root, only the vapor root (and prop-
erties) will be set.

Notes

An optimization attempt was made to remove min() and max() from this function; that is indeed possible,
but the check for handling if there are two or three roots makes it not worth it.
set_properties_from_solution(T, P, V, b, delta, epsilon, a_alpha, da_alpha_dT, d2a_alpha_dT2,
force_l=False, force_g=False)
Sets all interesting properties which can be calculated from an EOS alone. Determines which phase the
fluid is on its own; for details, see phase_identification_parameter.
The list of properties set is as follows, with all properties suffixed with ‘_l’ or ‘_g’.
dP_dT, dP_dV, dV_dT, dV_dP, dT_dV, dT_dP, d2P_dT2, d2P_dV2, d2V_dT2, d2V_dP2, d2T_dV2,
d2T_dP2, d2V_dPdT, d2P_dTdV, d2T_dPdV, H_dep, S_dep, G_dep and PIP.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]

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V [float] Molar volume, [m^3/mol]

b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K**2]
Returns
phase [str] Either ‘l’ or ‘g’

Notes

The individual formulas for the derivatives and excess properties are as follows. For definitions of beta, see
isobaric_expansion; for kappa, see isothermal_compressibility; for Cp_minus_Cv, see Cp_minus_Cv; for
phase_identification_parameter, see phase_identification_parameter.
First derivatives; in part using the Triple Product Rule [2], [3]:

𝑎 𝑑𝛼(𝑇 )
(︂ )︂
𝜕𝑃 𝑅
= − 2 𝑑𝑇
𝜕𝑇 𝑉 𝑉 −𝑏 𝑉 +𝑉𝛿+𝜖
(︂ )︂
𝜕𝑃 𝑅𝑇 𝑎 (−2𝑉 − 𝛿) 𝛼(𝑇 )
=− 2 − 2
𝜕𝑉 𝑇 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)
(︂ )︂ (︀ 𝜕𝑃 )︀
𝜕𝑉
= − (︀ 𝜕𝑇
𝜕𝑃
)︀𝑉
𝜕𝑇 𝑃 𝜕𝑉 𝑇
(︂ )︂ (︀ 𝜕𝑉 )︀
𝜕𝑉 𝜕𝑇 𝑃
= − (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑇 𝜕𝑇 𝑉
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑉 )︀
𝜕𝑉 𝑃 𝜕𝑇 𝑃
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑉 𝜕𝑇 𝑉
Second derivatives with respect to one variable; those of T and V use identities shown in [1] and verified
numerically:
2
𝜕2𝑃 𝑎 𝑑 𝛼(𝑇 )
(︂ )︂
2
= − 2 𝑑𝑇
𝜕𝑇 2 𝑉 𝑉 +𝑉𝛿+𝜖
(︃ )︃
2
𝜕2𝑃
(︂ )︂
𝑅𝑇 𝑎 (2𝑉 + 𝛿) 𝛼(𝑇 ) 𝑎𝛼(𝑇 )
=2 3 − 3 + 2
𝜕𝑉 2 𝑇 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖) (𝑉 2 + 𝑉 𝛿 + 𝜖)
Second derivatives with respect to the other two variables; those of T and V use identities shown in [1] and
verified numerically:

𝜕2𝑃 𝑎 (2𝑉 + 𝛿) 𝑑𝛼(𝑇 )

(︂ )︂
𝑅 𝑑𝑇
=− 2 + 2
𝜕𝑇 𝜕𝑉 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

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Excess properties
∫︁ 𝑉 [︂ ]︂ (︂ )︂ (︂ )︂
𝜕𝑃 2 𝑑𝛼(𝑇 ) 2𝑉 + 𝛿
𝐻𝑑𝑒𝑝 = 𝑇 − 𝑃 𝑑𝑉 + 𝑃 𝑉 − 𝑅𝑇 = 𝑃 𝑉 − 𝑅𝑇 + √ 𝑇𝑎 − 𝑎𝛼(𝑇 ) atanh √
∞ 𝜕𝑇 𝑉 𝛿 2 − 4𝜖 𝑑𝑇 𝛿 2 − 4𝜖
𝑉
2𝑎 𝑑𝛼(𝑇 )
∫︁ [︂ ]︂ (︂ )︂ (︂ )︂
𝜕𝑃 𝑅 𝑃𝑉 𝑃𝑉 𝑑𝑇 2𝑉 + 𝛿
𝑆𝑑𝑒𝑝 = − 𝑑𝑉 + 𝑅 ln = −𝑅 ln (𝑉 ) + 𝑅 ln + 𝑅 ln (𝑉 − 𝑏) + √ atanh √
∞ 𝜕𝑇 𝑉 𝑅𝑇 𝑅𝑇 𝛿 2 − 4𝜖 𝛿 2 − 4𝜖
𝐺𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝
(︃√︂ (︃ )︃ √︂ (︃
𝑉
√︂ √︂
𝜕2𝑃 𝛿2 𝛿2
∫︁ (︂ )︂
1 1 𝛿 1 1
𝐶𝑣,𝑑𝑒𝑝 = 𝑇 𝑑𝑉 = −𝑇 𝑎 ln 𝑉 − + + 2𝜖 − ln 𝑉 +
∞ 𝜕𝑇 2 𝛿 2 − 4𝜖 2 𝛿 2 − 4𝜖 2 𝛿 2 − 4𝜖 𝛿 2 − 4𝜖 2

𝐶𝑝,𝑑𝑒𝑝 = (𝐶𝑝 − 𝐶𝑣 )from EOS + 𝐶𝑣,𝑑𝑒𝑝 − 𝑅

References

[1], [2], [3]

solve(pure_a_alphas=True, only_l=False, only_g=False, full_alphas=True)
First EOS-generic method; should be called by all specific EOSs. For solving for T, the EOS must provide
the method solve_T. For all cases, the EOS must provide a_alpha_and_derivatives. Calls set_from_PT
once done.
solve_T(P, V, solution=None)
Generic method to calculate T from a specified P and V. Provides SciPy’s newton solver, and it-
erates to solve the general equation for P, recalculating a_alpha as a function of temperature using
a_alpha_and_derivatives each iteration.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]
solve_missing_volumes()
Generic method to ensure both volumes, if solutions are physical, have calculated properties. This effec-
tively un-does the optimization of the only_l and only_g keywords.
property sorted_volumes
List of lexicographically-sorted molar volumes available from the root finding algorithm used to solve the
PT point. The convention of sorting lexicographically comes from numpy’s handling of complex numbers,
which python does not define. This method was added to facilitate testing, as the volume solution method
changes over time and the ordering does as well.

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Examples

>>> PR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6).sorted_volumes

((0.000130222125139+0j), (0.00112363131346-0.00129269672343j), (0.
˓→00112363131346+0.00129269672343j))

state_hash()
Basic method to calculate a hash of the state of the model and its model parameters.
Note that the hashes should only be compared on the same system running in the same process!
Returns
state_hash [int] Hash of the object’s model parameters and state, [-]
property state_specs
Convenience method to return the two specified state specs (T, P, or V ) as a dictionary.

Examples

>>> PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, V=1.0).state_specs

{'T': 500.0, 'V': 1.0}

to(T=None, P=None, V=None)

Method to construct a new EOS object at two of T, P or V. In the event the specs match those of the current
object, it will be returned unchanged.
Parameters
T [float or None, optional] Temperature, [K]
P [float or None, optional] Pressure, [Pa]
V [float or None, optional] Molar volume, [m^3/mol]
Returns
obj [EOS] Pure component EOS at the two specified specs, [-]

Notes

Constructs the object with parameters Tc, Pc, omega, and kwargs.

Examples

>>> base = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, P=1E6)

>>> base.to(T=300.0, P=1e9).state_specs
{'T': 300.0, 'P': 1000000000.0}
>>> base.to(T=300.0, V=1.0).state_specs
{'T': 300.0, 'V': 1.0}
>>> base.to(P=1e5, V=1.0).state_specs
{'P': 100000.0, 'V': 1.0}

to_PV(P, V )
Method to construct a new EOS object at the spcified P and V. In the event the P and V match the current
object’s P and V, it will be returned unchanged.

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Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
Returns
obj [EOS] Pure component EOS at specified P and V, [-]

Notes

Constructs the object with parameters Tc, Pc, omega, and kwargs.

Examples

>>> base = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, P=1E6)

>>> new = base.to_PV(P=1000.0, V=1.0)
>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'P': 1000.0, 'V': 1.0})

to_TP(T, P)
Method to construct a new EOS object at the spcified T and P. In the event the T and P match the current
object’s T and P, it will be returned unchanged.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
Returns
obj [EOS] Pure component EOS at specified T and P, [-]

Notes

Constructs the object with parameters Tc, Pc, omega, and kwargs.

Examples

>>> base = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, P=1E6)

>>> new = base.to_TP(T=1.0, P=2.0)
>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'T': 1.0, 'P': 2.0})

to_TV(T, V )
Method to construct a new EOS object at the spcified T and V. In the event the T and V match the current
object’s T and V, it will be returned unchanged.
Parameters
T [float] Temperature, [K]
V [float] Molar volume, [m^3/mol]
Returns

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obj [EOS] Pure component EOS at specified T and V, [-]

Notes

Constructs the object with parameters Tc, Pc, omega, and kwargs.

Examples

>>> base = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=500.0, P=1E6)

>>> new = base.to_TV(T=1000000.0, V=1.0)
>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'T': 1000000.0, 'V': 1.0})

volume_error()
Method to calculate the relative absolute error in the calculated molar volumes. This is computed with
mpmath. If the number of real roots is different between mpmath and the implemented solver, an error of
1 is returned.
Parameters
T [float] Temperature, [K]
Returns
error [float] relative absolute error in molar volumes , [-]

Examples

>>> eos = PRTranslatedTwu(T=300, P=1e5, Tc=512.5, Pc=8084000.0, omega=0.559,␣

˓→alpha_coeffs=(0.694911, 0.9199, 1.7), c=-1e-6)

>>> eos.volume_error()
5.2192e-17

volume_errors(Tmin=0.0001, Tmax=10000.0, Pmin=0.01, Pmax=1000000000.0, pts=50, plot=False,

show=False, trunc_err_low=1e-18, trunc_err_high=1.0, color_map=None, timing=False)
Method to create a plot of the relative absolute error in the cubic volume solution as compared to a higher-
precision calculation. This method is incredible valuable for the development of more reliable floating-point
based cubic solutions.
Parameters
Tmin [float] Minimum temperature of calculation, [K]
Tmax [float] Maximum temperature of calculation, [K]
Pmin [float] Minimum pressure of calculation, [Pa]
Pmax [float] Maximum pressure of calculation, [Pa]
pts [int, optional] The number of points to include in both the x and y axis; the validation
calculation is slow, so increasing this too much is not advisable, [-]
plot [bool] If False, the calculated errors are returned without plotting the data, [-]
show [bool] Whether or not the plot should be rendered and shown; a handle to it is returned
if plot is True for other purposes such as saving the plot to a file, [-]
trunc_err_low [float] Minimum plotted error; values under this are rounded to 0, [-]

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trunc_err_high [float] Maximum plotted error; values above this are rounded to 1, [-]
color_map [matplotlib.cm.ListedColormap] Matplotlib colormap object, [-]
timing [bool] If True, plots the time taken by the volume root calculations themselves; this
can reveal whether the solvers are taking fast or slow paths quickly, [-]
Returns
errors [list[list[float]]] Relative absolute errors in the volume calculation (or timings in sec-
onds if timing is True), [-]
fig [matplotlib.figure.Figure] Plotted figure, only returned if plot is True, [-]
static volume_solutions(T, P, b, delta, epsilon, a_alpha)
Halley’s method based solver for cubic EOS volumes based on the idea of initializing from a single liquid-
like guess which is solved precisely, deflating the cubic analytically, solving the quadratic equation for
the next two volumes, and then performing two halley steps on each of them to obtain the final solutions.
This method does not calculate imaginary roots - they are set to zero on detection. This method has been
rigorously tested over a wide range of conditions.
The method uses the standard combination of bisection to provide high and low boundaries as well, to keep
the iteration always moving forward.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[float]] Three possible molar volumes, [m^3/mol]

Notes

A sample region where this method works perfectly is shown below:

static volume_solutions_full(T, P, b, delta, epsilon, a_alpha, tries=0)
Newton-Raphson based solver for cubic EOS volumes based on the idea of initializing from an analytical
solver. This algorithm can only be described as a monstrous mess. It is fairly fast for most cases, but about
3x slower than volume_solutions_halley. In the worst case this will fall back to mpmath.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

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tries [int, optional] Internal parameter as this function will call itself if it needs to; number
of previous solve attempts, [-]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

Notes

Sample regions where this method works perfectly are shown below:
static volume_solutions_mp(T, P, b, delta, epsilon, a_alpha, dps=50)
Solution of this form of the cubic EOS in terms of volumes, using the mpmath arbitrary precision library.
The number of decimal places returned is controlled by the dps parameter.
This function is the reference implementation which provides exactly correct solutions; other algorithms
are compared against this one.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
dps [int] Number of decimal places in the result by mpmath, [-]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

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Notes

Although mpmath has a cubic solver, it has been found to fail to solve in some cases. Accordingly, the
algorithm is as follows:
Working precision is dps plus 40 digits; and if P < 1e-10 Pa, it is dps plus 400 digits. The input parameters
are converted exactly to mpf objects on input.
polyroots from mpmath is used with maxsteps=2000, and extra precision of 15 digits. If the solution does
not converge, 20 extra digits are added up to 8 times. If no solution is found, mpmath’s findroot is called
on the pressure error function using three initial guesses from another solver.
Needless to say, this function is quite slow.

References

[1]

Examples

Test case which presented issues for PR EOS (three roots were not being returned):

>>> volume_solutions_mpmath(0.01, 1e-05, 2.5405184201558786e-05, 5.

˓→081036840311757e-05, -6.454233843151321e-10, 0.3872747173781095)

(mpf('0.0000254054613415548712260258773060137'), mpf('4.
˓→66038025602155259976574392093252'), mpf('8309.80218708657190094424659859346'))

7.7.2 Standard Peng-Robinson Family EOSs

Standard Peng Robinson

class thermo.eos.PR(Tc, Pc, omega, T=None, P=None, V=None)

Bases: thermo.eos.GCEOS
Class for solving the Peng-Robinson [1] [2] cubic equation of state for a pure compound. Subclasses GCEOS,
which provides the methods for solving the EOS and calculating its assorted relevant thermodynamic properties.
Solves the EOS on initialization.
The main methods here are PR.a_alpha_and_derivatives_pure, which calculates 𝑎𝛼 and its first and second
derivatives, and PR.solve_T, which from a specified P and V obtains T.
Two of (T, P, V ) are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2
𝜅 = 0.37464 + 1.54226𝜔 − 0.26992𝜔 2
Parameters

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Tc [float] Critical temperature, [K]

Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

The constants in the expresions for a and b are given to full precision in the actual code, as derived in [3].
The full expression for critical compressibility is:
(︃ √︁ )︃
1 3 √ 7
𝑍𝑐 = 16 2 − 13 − √︀ √ + 11
32 3
16 2 − 13

References

[1], [2], [3]

Examples

T-P initialization, and exploring each phase’s properties:

>>> eos = PR(Tc=507.6, Pc=3025000.0, omega=0.2975, T=400., P=1E6)

>>> eos.V_l, eos.V_g
(0.000156073184785, 0.0021418768167)
>>> eos.phase
'l/g'
>>> eos.H_dep_l, eos.H_dep_g
(-26111.8775716, -3549.30057795)
>>> eos.S_dep_l, eos.S_dep_g
(-58.098447843, -6.4394518931)
>>> eos.U_dep_l, eos.U_dep_g
(-22942.1657091, -2365.3923474)
>>> eos.G_dep_l, eos.G_dep_g
(-2872.49843435, -973.51982071)
>>> eos.A_dep_l, eos.A_dep_g
(297.21342811, 210.38840980)
>>> eos.beta_l, eos.beta_g
(0.00269337091778, 0.0101232239111)
>>> eos.kappa_l, eos.kappa_g
(9.3357215438e-09, 1.97106698097e-06)
>>> eos.Cp_minus_Cv_l, eos.Cp_minus_Cv_g
(48.510162249, 44.544161128)
>>> eos.Cv_dep_l, eos.Cp_dep_l
(18.8921126734, 59.0878123050)

P-T initialization, liquid phase, and round robin trip:

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>>> eos = PR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000130222125139, -31134.75084, -72.47561931)

T-V initialization, liquid phase:

>>> eos2 = PR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., V=eos.V_l)

>>> eos2.P, eos2.phase
(1000000.00, 'l')

P-V initialization at same state:

>>> eos3 = PR(Tc=507.6, Pc=3025000, omega=0.2975, V=eos.V_l, P=1E6)

>>> eos3.T, eos3.phase
(299.0000000000, 'l')

Methods

P_max_at_V(V) Method to calculate the maximum pressure the EOS

can create at a constant volume, if one exists; returns
None otherwise.
a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second
derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
d3a_alpha_dT3_pure(T) Method to calculate the third temperature derivative
of a_alpha.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the PR EOS.

P_max_at_V(V )
Method to calculate the maximum pressure the EOS can create at a constant volume, if one exists; returns
None otherwise.
Parameters
V [float] Constant molar volume, [m^3/mol]
Returns
P [float] Maximum possible isochoric pressure, [Pa]

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Notes

The analytical determination of this formula involved some part of the discriminant, and much black magic.

Examples

>>> e = PR(P=1e5, V=0.0001437, Tc=512.5, Pc=8084000.0, omega=0.559)

>>> e.P_max_at_V(e.V)
2247886208.7

Zc = 0.30740130869870386
Mechanical compressibility of Peng-Robinson EOS
a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of Tc, kappa,
and a.
)︂2
𝑇 0.5
(︂ (︂ )︂
𝑎𝛼 = 𝑎 𝜅 − 0.5 + 1 + 1
𝑇𝑐

𝑇 0.5
(︂ (︂ )︂ )︂
𝑑𝑎𝛼 1.0𝑎𝜅
= − 0.5 0.5 𝜅 − 0.5 + 1 + 1
𝑑𝑇 𝑇 𝑇𝑐 𝑇𝑐
𝑑2 𝑎𝛼 𝑇 0.5
(︂ (︂ (︂ )︂ )︂ )︂
1 𝜅
= 0.5𝑎𝜅 − 𝜅 − 1 − 1 +
𝑑𝑇 2 𝑇 1.5 𝑇 𝑐0.5 𝑇 𝑐0.5 𝑇 1.0 𝑇 𝑐1.0
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

Examples

Dodecane at 250 K:

>>> eos = PR(Tc=658.0, Pc=1820000.0, omega=0.562, T=500., P=1e5)

>>> eos.a_alpha_and_derivatives_pure(250.0)
(15.66839156301, -0.03094091246957, 9.243186769880e-05)

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a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of Tc, kappa, and a.
)︂2
𝑇 0.5
(︂ (︂ )︂
𝑎𝛼 = 𝑎 𝜅 − 0.5 + 1 + 1
𝑇𝑐

Parameters
T [float] Temperature at which to calculate the value, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

Examples

Dodecane at 250 K:

>>> eos = PR(Tc=658.0, Pc=1820000.0, omega=0.562, T=500., P=1e5)

>>> eos.a_alpha_pure(250.0)
15.66839156301

c1 = 0.4572355289213822
Full value of the constant in the a parameter
c2 = 0.07779607390388846
Full value of the constant in the b parameter
d3a_alpha_dT3_pure(T )
Method to calculate the third temperature derivative of a_alpha. Uses the set values of Tc, kappa, and a.
This property is not normally needed.
(︃ √︁ (︁ (︁√︁ )︁ )︁ )︃
𝑇 𝑇
𝜅 −1 −1
3𝑎𝜅 − 𝑇𝜅𝑐 +
𝑇𝑐 𝑇𝑐

3 𝑇
𝑑 𝑎𝛼
=
𝑑𝑇 3 4𝑇 2
Parameters
T [float] Temperature at which to calculate the derivative, [-]
Returns
d3a_alpha_dT3 [float] Third temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^3]

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Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

Examples

Dodecane at 500 K:

>>> eos = PR(Tc=658.0, Pc=1820000.0, omega=0.562, T=500., P=1e5)

>>> eos.d3a_alpha_dT3_pure(500.0)
-9.8038800671e-08

solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the PR EOS. Uses Tc, a, b, and kappa as well, obtained
from the class’s namespace.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

Notes

The exact solution can be derived as follows, and is excluded for breviety.

>>> from sympy import *

>>> P, T, V = symbols('P, T, V')
>>> Tc, Pc, omega = symbols('Tc, Pc, omega')
>>> R, a, b, kappa = symbols('R, a, b, kappa')
>>> a_alpha = a*(1 + kappa*(1-sqrt(T/Tc)))**2
>>> PR_formula = R*T/(V-b) - a_alpha/(V*(V+b)+b*(V-b)) - P
>>> #solve(PR_formula, T)

After careful evaluation of the results of the analytical formula, it was discovered, that numerical preci-
sion issues required several NR refinement iterations; at at times, when the analytical value is extremely
erroneous, a call to a full numerical solver not using the analytical solution at all is required.

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Examples

>>> eos = PR(Tc=658.0, Pc=1820000.0, omega=0.562, T=500., P=1e5)

>>> eos.solve_T(P=eos.P, V=eos.V_g)
500.0000000

Peng Robinson (1978)

class thermo.eos.PR78(Tc, Pc, omega, T=None, P=None, V=None)

Bases: thermo.eos.PR
Class for solving the Peng-Robinson cubic equation of state for a pure compound according to the 1978 variant
[1] [2]. Subclasses PR, which provides everything except the variable kappa. Solves the EOS on initialization.
See PR for further documentation.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2 if 𝜔𝑖 ≤ 0.491

𝜅𝑖 = 0.379642 + 1.48503𝜔𝑖 − 0.164423𝜔𝑖2 + 0.016666𝜔𝑖3 if 𝜔𝑖 > 0.491

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

This variant is recommended over the original.

References

[1], [2]

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Examples

P-T initialization (furfuryl alcohol), liquid phase:

>>> eos = PR78(Tc=632, Pc=5350000, omega=0.734, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 8.3519628969e-05, -63764.671093, -130.737153225)

high_omega_constants = (0.379642, 1.48503, -0.164423, 0.016666)

Constants for the kappa formula for the high-omega region.
low_omega_constants = (0.37464, 1.54226, -0.26992)
Constants for the kappa formula for the low-omega region.

Peng Robinson Stryjek-Vera

class thermo.eos.PRSV(Tc, Pc, omega, T=None, P=None, V=None, kappa1=None)

Bases: thermo.eos.PR
Class for solving the Peng-Robinson-Stryjek-Vera equations of state for a pure compound as given in [1]. The
same as the Peng-Robinson EOS, except with a different kappa formula and with an optional fit parameter.
Subclasses PR, which provides only several constants. See PR for further documentation and examples.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅 = 𝜅0 + 𝜅1 (1 + 𝑇𝑟0.5 )(0.7 − 𝑇𝑟 )

𝜅0 = 0.378893 + 1.4897153𝜔 − 0.17131848𝜔 2 + 0.0196554𝜔 3

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
kappa1 [float, optional] Fit parameter; available in [1] for over 90 compounds, [-]

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Notes

[1] recommends that kappa1 be set to 0 for Tr > 0.7. This is not done by default; the class boolean kappa1_Tr_limit
may be set to True and the problem re-solved with that specified if desired. kappa1_Tr_limit is not supported for
P-V inputs.
Solutions for P-V solve for T with SciPy’s newton solver, as there is no analytical solution for T
[2] and [3] are two more resources documenting the PRSV EOS. [4] lists kappa values for 69 additional com-
pounds. See also PRSV2. Note that tabulated kappa values should be used with the critical parameters used in
their fits. Both [1] and [4] only considered vapor pressure in fitting the parameter.

References

[1], [2], [3], [4]

Examples

P-T initialization (hexane, with fit parameter in [1]), liquid phase:

>>> eos = PRSV(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6, kappa1=0.05104)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000130126913554, -31698.926746, -74.16751538)

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the PRSV EOS.

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of Tc, kappa0,
kappa1, and a.
The a_alpha function is shown below; the first and second derivatives are not shown for brevity.
(︃(︃ (︃√︂ )︃ (︂ )︂)︃ (︃ √︂ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝛼 = 𝑎 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐 𝑇𝑐 10 𝑇𝑐

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

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Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
The expressions can be derived as follows:

>>> from sympy import *

>>> P, T, V = symbols('P, T, V')
>>> Tc, Pc, omega = symbols('Tc, Pc, omega')
>>> R, a, b, kappa0, kappa1 = symbols('R, a, b, kappa0, kappa1')
>>> kappa = kappa0 + kappa1*(1 + sqrt(T/Tc))*(Rational(7, 10)-T/Tc)
>>> a_alpha = a*(1 + kappa*(1-sqrt(T/Tc)))**2
>>> # diff(a_alpha, T)
>>> # diff(a_alpha, T, 2)

Examples

>>> eos = PRSV(Tc=507.6, Pc=3025000, omega=0.2975, T=406.08, P=1E6, kappa1=0.

˓→05104)

>>> eos.a_alpha_and_derivatives_pure(185.0)
(4.76865472591, -0.0101408587212, 3.9138298092e-05)

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of Tc, kappa0, kappa1, and a.
(︃(︃ (︃√︂ )︃ (︂ )︂)︃ (︃ √︂ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝛼 = 𝑎 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐 𝑇𝑐 10 𝑇𝑐

Parameters
T [float] Temperature at which to calculate the value, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

Examples

>>> eos = PRSV(Tc=507.6, Pc=3025000, omega=0.2975, T=406.08, P=1E6, kappa1=0.

˓→05104)

>>> eos.a_alpha_pure(185.0)
4.7686547259

solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the PRSV EOS. Uses Tc, a, b, kappa0 and kappa as
well, obtained from the class’s namespace.

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Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

Notes

Not guaranteed to produce a solution. There are actually two solution, one much higher than normally
desired; it is possible the solver could converge on this.

Peng Robinson Stryjek-Vera 2

class thermo.eos.PRSV2(Tc, Pc, omega, T=None, P=None, V=None, kappa1=0, kappa2=0, kappa3=0)
Bases: thermo.eos.PR
Class for solving the Peng-Robinson-Stryjek-Vera 2 equations of state for a pure compound as given in [1]. The
same as the Peng-Robinson EOS, except with a different kappa formula and with three fit parameters. Subclasses
PR, which provides only several constants. See PR for further documentation and examples.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅 = 𝜅0 + [𝜅1 + 𝜅2 (𝜅3 − 𝑇𝑟 )(1 − 𝑇𝑟0.5 )](1 + 𝑇𝑟0.5 )(0.7 − 𝑇𝑟 )

𝜅0 = 0.378893 + 1.4897153𝜔 − 0.17131848𝜔 2 + 0.0196554𝜔 3

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
kappa1 [float, optional] Fit parameter; available in [1] for over 90 compounds, [-]
kappa2 [float, optional] Fit parameter; available in [1] for over 90 compounds, [-]
kappa [float, optional] Fit parameter; available in [1] for over 90 compounds, [-]

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Notes

Note that tabulated kappa values should be used with the critical parameters used in their fits. [1] considered
only vapor pressure in fitting the parameter.

References

[1]

Examples

P-T initialization (hexane, with fit parameter in [1]), liquid phase:

>>> eos = PRSV2(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6, kappa1=0.05104,␣

˓→kappa2=0.8634, kappa3=0.460)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l

('l', 0.000130188257591, -31496.1841687, -73.615282963)

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the PRSV2 EOS.

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of Tc, kappa0,
kappa1, kappa2, kappa3, and a.
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅 = 𝜅0 + [𝜅1 + 𝜅2 (𝜅3 − 𝑇𝑟 )(1 − 𝑇𝑟0.5 )](1 + 𝑇𝑟0.5 )(0.7 − 𝑇𝑟 )

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

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Notes

The first and second derivatives of a_alpha are available through the following SymPy expression.

>>> from sympy import *

>>> P, T, V = symbols('P, T, V')
>>> Tc, Pc, omega = symbols('Tc, Pc, omega')
>>> R, a, b, kappa0, kappa1, kappa2, kappa3 = symbols('R, a, b, kappa0, kappa1,␣
˓→kappa2, kappa3')

>>> Tr = T/Tc
>>> kappa = kappa0 + (kappa1 + kappa2*(kappa3-Tr)*(1-
˓→sqrt(Tr)))*(1+sqrt(Tr))*(Rational('0.7')-Tr)

>>> a_alpha = a*(1 + kappa*(1-sqrt(T/Tc)))**2

>>> diff(a_alpha, T)
>>> diff(a_alpha, T, 2)

Examples

>>> eos = PRSV2(Tc=507.6, Pc=3025000, omega=0.2975, T=400., P=1E6, kappa1=0.

˓→05104, kappa2=0.8634, kappa3=0.460)

>>> eos.a_alpha_and_derivatives_pure(311.0)
(3.7245418495, -0.0066115440470, 2.05871011677e-05)

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of Tc, kappa0, kappa1, kappa2, kappa3, and a.
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅 = 𝜅0 + [𝜅1 + 𝜅2 (𝜅3 − 𝑇𝑟 )(1 − 𝑇𝑟0.5 )](1 + 𝑇𝑟0.5 )(0.7 − 𝑇𝑟 )

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Examples

>>> eos = PRSV2(Tc=507.6, Pc=3025000, omega=0.2975, T=400., P=1E6, kappa1=0.

˓→05104, kappa2=0.8634, kappa3=0.460)

>>> eos.a_alpha_pure(1276.0)
33.321674050

solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the PRSV2 EOS. Uses Tc, a, b, kappa0, kappa1, kappa2,
and kappa3 as well, obtained from the class’s namespace.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]

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solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

Notes

Not guaranteed to produce a solution. There are actually 8 solutions, six with an imaginary component at
a tested point. The two temperature solutions are quite far apart, with one much higher than the other; it is
possible the solver could converge on the higher solution, so use T inputs with care. This extra solution is
a perfectly valid one however. The secant method is implemented at present.

Examples

>>> eos = PRSV2(Tc=507.6, Pc=3025000, omega=0.2975, T=400., P=1E6, kappa1=0.

˓→05104, kappa2=0.8634, kappa3=0.460)

>>> eos.solve_T(P=eos.P, V=eos.V_g)

400.0

Peng Robinson Twu (1995)

class thermo.eos.TWUPR(Tc, Pc, omega, T=None, P=None, V=None)

Bases: thermo.eos_alpha_functions.TwuPR95_a_alpha, thermo.eos.PR
Class for solving the Twu (1995) [1] variant of the Peng-Robinson cubic equation of state for a pure compound.
Subclasses PR, which provides the methods for solving the EOS and calculating its assorted relevant thermody-
namic properties. Solves the EOS on initialization.
The main implemented method here is a_alpha_and_derivatives_pure, which sets 𝑎𝛼 and its first and
second derivatives.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )
𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]
For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:
L0, M0, N0 = 0.401219, 4.963070, -0.2;
L1, M1, N1 = 0.024955, 1.248089, -8.

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Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

Claimed to be more accurate than the PR, PR78 and PRSV equations.
There is no analytical solution for T. There are multiple possible solutions for T under certain conditions; no
guaranteed are provided regarding which solution is obtained.

References

[1]

Examples

>>> eos = TWUPR(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6)

>>> eos.V_l, eos.H_dep_l, eos.S_dep_l
(0.00013017554170, -31652.73712, -74.112850429)

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for the Twu alpha function.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for the Twu alpha function.

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for the Twu alpha function. Uses the set values
of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:
L0, M0, N0 = 0.401219, 4.963070, -0.2;
L1, M1, N1 = 0.024955, 1.248089, -8.

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Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
The derivatives are somewhat long and are not described here for brevity; they are obtainable from the
following SymPy expression.

>>> from sympy import *

>>> T, Tc, omega, N1, N0, M1, M0, L1, L0 = symbols('T, Tc, omega, N1, N0, M1,␣
˓→M0, L1, L0')

>>> Tr = T/Tc
>>> alpha0 = Tr**(N0*(M0-1))*exp(L0*(1-Tr**(N0*M0)))
>>> alpha1 = Tr**(N1*(M1-1))*exp(L1*(1-Tr**(N1*M1)))
>>> alpha = alpha0 + omega*(alpha1-alpha0)
>>> diff(alpha, T)
>>> diff(alpha, T, T)

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for the Twu alpha function. Uses the set values of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:
L0, M0, N0 = 0.401219, 4.963070, -0.2;
L1, M1, N1 = 0.024955, 1.248089, -8.
Parameters
T [float] Temperature at which to calculate the value, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

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Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

Peng Robinson Polynomial alpha Function

class thermo.eos.PRTranslatedPoly(Tc, Pc, omega, alpha_coeffs=None, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos_alpha_functions.Poly_a_alpha, thermo.eos.PRTranslated
Class for solving the volume translated Peng-Robinson equation of state with a polynomial alpha function. With
the right coefficients, this model can reproduce any property incredibly well. Subclasses PRTranslated. Solves
the EOS on initialization. This is intended as a base class for all translated variants of the Peng-Robinson EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
𝛼(𝑇 ) = 𝑓 (𝑇 )

𝜅 = 0.37464 + 1.54226𝜔 − 0.26992𝜔 2

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple or None] Coefficients which may be specified by subclasses; set to None to
use the original Peng-Robinson alpha function, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Examples

Methanol, with alpha functions reproducing CoolProp’s implementation of its vapor pressure (up to 13 coeffi-
cients)

>>> alpha_coeffs_exact = [9.645280470011588e-32, -4.362226651748652e-28, 9.

˓→034194757823037e-25, -1.1343330204981244e-21, 9.632898335494218e-19, -5.

˓→841502902171077e-16, 2.601801729901228e-13, -8.615431349241052e-11, 2.

˓→1202999753932622e-08, -3.829144045293198e-06, 0.0004930777289075716, -0.

˓→04285337965522619, 2.2473964123842705, -51.13852710672087]

>>> kwargs = dict(Tc=512.5, Pc=8084000.0, omega=0.559, alpha_coeffs=alpha_coeffs_

˓→exact, c=1.557458e-05)

>>> eos = PRTranslatedPoly(T=300, P=1e5, **kwargs)

(continues on next page)

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(continued from previous page)

>>> eos.Psat(500)/PropsSI("P", 'T', 500.0, 'Q', 0, 'methanol')
1.0000112765

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives given that there is a polynomial equation
for 𝛼.
a_alpha_pure(T) Method to calculate a_alpha given that there is a
polynomial equation for 𝛼.

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives given that there is a polynomial equation
for 𝛼.

𝑎𝛼 = 𝑎 · poly(𝑇 )

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alpha_pure(T )
Method to calculate a_alpha given that there is a polynomial equation for 𝛼.

𝑎𝛼 = 𝑎 · poly(𝑇 )

Parameters
T [float] Temperature, [K]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

7.7.3 Volume Translated Peng-Robinson Family EOSs

Peng Robinson Translated

class thermo.eos.PRTranslated(Tc, Pc, omega, alpha_coeffs=None, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos.PR
Class for solving the volume translated Peng-Robinson equation of state. Subclasses PR. Solves the EOS on
initialization. This is intended as a base class for all translated variants of the Peng-Robinson EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)

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𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2
𝜅 = 0.37464 + 1.54226𝜔 − 0.26992𝜔 2
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple or None] Coefficients which may be specified by subclasses; set to None to
use the original Peng-Robinson alpha function, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

References

[1]

Examples

P-T initialization:

>>> eos = PRTranslated(T=305, P=1.1e5, Tc=512.5, Pc=8084000.0, omega=0.559, c=-1e-6)

>>> eos.phase, eos.V_l, eos.V_g
('l/g', 4.90798083711e-05, 0.0224350982488)

Peng Robinson Translated Twu (1991)

class thermo.eos.PRTranslatedTwu(Tc, Pc, omega, alpha_coeffs=None, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos_alpha_functions.Twu91_a_alpha, thermo.eos.PRTranslated
Class for solving the volume translated Peng-Robinson equation of state with the Twu (1991) [1] alpha func-
tion. Subclasses thermo.eos_alpha_functions.Twu91_a_alpha and PRTranslated. Solves the EOS on
initialization.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)
𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
(︂ )︂𝑐3 (𝑐2 −1)
𝑇 𝑇 𝑐2 𝑐3
𝛼= 𝑒𝑐1 (−( 𝑇𝑐 ) +1)
𝑇𝑐

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Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple(float[3])] Coefficients L, M, N (also called C1, C2, C3) of TWU 1991 form,
[-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

This variant offers substantial improvements to the PR-type EOSs - likely getting about as accurate as this form
of cubic equation can get.

References

[1]

Examples

P-T initialization:

>>> alpha_coeffs = (0.694911381318495, 0.919907783415812, 1.70412689631515)

>>> kwargs = dict(Tc=512.5, Pc=8084000.0, omega=0.559, alpha_coeffs=alpha_coeffs,␣
˓→c=-1e-6)

>>> eos = PRTranslatedTwu(T=300, P=1e5, **kwargs)

>>> eos.phase, eos.V_l, eos.V_g
('l/g', 4.8918748906e-05, 0.024314406330)

Peng Robinson Translated-Consistent

class thermo.eos.PRTranslatedConsistent(Tc, Pc, omega, alpha_coeffs=None, c=None, T=None, P=None,

V=None)
Bases: thermo.eos.PRTranslatedTwu
Class for solving the volume translated Le Guennec, Privat, and Jaubert revision of the Peng-Robinson equation
of state for a pure compound according to [1]. Subclasses PRTranslatedTwu, which provides everything except
the estimation of c and the alpha coefficients. This model’s alpha is based on the TWU 1991 model; when
estimating, N is set to 2. Solves the EOS on initialization. See PRTranslated for further documentation.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐

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𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
(︂ )︂𝑐3 (𝑐2 −1)
𝑇 𝑐2 𝑐3
𝑒𝑐1 (−( 𝑇𝑐 ) +1)
𝑇
𝛼=
𝑇𝑐
If c is not provided, it is estimated as:

𝑅𝑇𝑐
𝑐= (0.0198𝜔 − 0.0065)
𝑃𝑐
If alpha_coeffs is not provided, the parameters L and M are estimated from the acentric factor as follows:

𝐿 = 0.1290𝜔 2 + 0.6039𝜔 + 0.0877

𝑀 = 0.1760𝜔 2 − 0.2600𝜔 + 0.8884

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple(float[3]), optional] Coefficients L, M, N (also called C1, C2, C3) of TWU
1991 form, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

This variant offers substantial improvements to the PR-type EOSs - likely getting about as accurate as this form
of cubic equation can get.

References

[1]

Examples

P-T initialization (methanol), liquid phase:

>>> eos = PRTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=250., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000124374813374486, -34155.16119794619, -83.34913258614345)

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Peng Robinson Translated (Pina-Martinez, Privat, and Jaubert Variant)

class thermo.eos.PRTranslatedPPJP(Tc, Pc, omega, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos.PRTranslated
Class for solving the volume translated Pina-Martinez, Privat, Jaubert, and Peng revision of the Peng-Robinson
equation of state for a pure compound according to [1]. Subclasses PRTranslated, which provides everything
except the variable kappa. Solves the EOS on initialization. See PRTranslated for further documentation.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)

𝑅2 𝑇𝑐2
𝑎 = 0.45724
𝑃𝑐
𝑅𝑇𝑐
𝑏 = 0.07780
𝑃𝑐
√︀
𝛼(𝑇 ) = [1 + 𝜅(1 − 𝑇𝑟 )]2

𝜅 = 0.3919 + 1.4996𝜔 − 0.2721𝜔 2 + 0.1063𝜔 3

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

This variant offers incremental improvements in accuracy only, but those can be fairly substantial for some sub-
stances.

References

[1]

Examples

P-T initialization (methanol), liquid phase:

>>> eos = PRTranslatedPPJP(Tc=507.6, Pc=3025000, omega=0.2975, c=0.6390E-6, T=250.,␣

˓→P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l

('l', 0.0001229231238092, -33466.2428296, -80.75610242427)

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7.7.4 Soave-Redlich-Kwong Family EOSs

Standard SRK

class thermo.eos.SRK(Tc, Pc, omega, T=None, P=None, V=None)

Bases: thermo.eos.GCEOS
Class for solving the Soave-Redlich-Kwong [1] [2] [3] cubic equation of state for a pure compound. Subclasses
GCEOS, which provides the methods for solving the EOS and calculating its assorted relevant thermodynamic
properties. Solves the EOS on initialization.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √ =
9( 3 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
[︃ (︃ √︂ )︃]︃2
𝑇
𝛼(𝑇 ) = 1 + 𝑚 1 −
𝑇𝑐

𝑚 = 0.480 + 1.574𝜔 − 0.176𝜔 2

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

References

[1], [2], [3]

Examples

>>> eos = SRK(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000146821077354, -31754.663859, -74.373272044)

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Methods

P_max_at_V(V) Method to calculate the maximum pressure the EOS

can create at a constant volume, if one exists; returns
None otherwise.
a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second
derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the SRK EOS.

P_max_at_V(V )
Method to calculate the maximum pressure the EOS can create at a constant volume, if one exists; returns
None otherwise.
Parameters
V [float] Constant molar volume, [m^3/mol]
Returns
P [float] Maximum possible isochoric pressure, [Pa]

Notes

The analytical determination of this formula involved some part of the discriminant, and much black magic.

Examples

>>> e = SRK(P=1e5, V=0.0001437, Tc=512.5, Pc=8084000.0, omega=0.559)

>>> e.P_max_at_V(e.V)
490523786.2

Zc = 0.3333333333333333
Mechanical compressibility of SRK EOS
a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of Tc, m, and
a.
(︃ (︃ √︂ )︃ )︃2
𝑇
𝑎𝛼 = 𝑎 𝑚 − +1 +1
𝑇𝑐
√︂ (︃ (︃√︂ )︃ )︃
𝑑𝑎𝛼 𝑎𝑚 𝑇 𝑇
= 𝑚 −1 −1
𝑑𝑇 𝑇 𝑇𝑐 𝑇𝑐
√︁
𝑑2 𝑎𝛼 𝑎𝑚 𝑇𝑇𝑐
= (𝑚 + 1)
𝑑𝑇 2 2𝑇 2
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns

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a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of Tc, m, and a.
(︃ (︃ √︂ )︃ )︃2
𝑇
𝑎𝛼 = 𝑎 𝑚 − +1 +1
𝑇𝑐

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
c1 = 0.4274802335403414
Full value of the constant in the a parameter
c2 = 0.08664034996495772
Full value of the constant in the b parameter
epsilon = 0.0
epsilon is always zero for the SRK EOS
solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the SRK EOS. Uses a, b, and Tc obtained from the
class’s namespace.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

Notes

The exact solution can be derived as follows; it is excluded for breviety.

>>> from sympy import *

>>> P, T, V, R, a, b, m = symbols('P, T, V, R, a, b, m')
>>> Tc, Pc, omega = symbols('Tc, Pc, omega')
>>> a_alpha = a*(1 + m*(1-sqrt(T/Tc)))**2
>>> SRK = R*T/(V-b) - a_alpha/(V*(V+b)) - P
>>> solve(SRK, T)

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Twu SRK (1995)

class thermo.eos.TWUSRK(Tc, Pc, omega, T=None, P=None, V=None)

Bases: thermo.eos_alpha_functions.TwuSRK95_a_alpha, thermo.eos.SRK
Class for solving the Soave-Redlich-Kwong cubic equation of state for a pure compound. Subclasses GCEOS,
which provides the methods for solving the EOS and calculating its assorted relevant thermodynamic properties.
Solves the EOS on initialization.
The main implemented method here is a_alpha_and_derivatives_pure, which sets 𝑎𝛼 and its first and
second derivatives.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √ =
9( 3 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

There is no analytical solution for T. There are multiple possible solutions for T under certain conditions; no
guaranteed are provided regarding which solution is obtained.

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References

[1]

Examples

>>> eos = TWUSRK(Tc=507.6, Pc=3025000, omega=0.2975, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000146892222966, -31612.6025870, -74.022966093)

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for the Twu alpha function.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for the Twu alpha function.

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for the Twu alpha function. Uses the set values
of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

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Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
The derivatives are somewhat long and are not described here for brevity; they are obtainable from the
following SymPy expression.

>>> from sympy import *

>>> T, Tc, omega, N1, N0, M1, M0, L1, L0 = symbols('T, Tc, omega, N1, N0, M1,␣
˓→M0, L1, L0')

>>> Tr = T/Tc
>>> alpha0 = Tr**(N0*(M0-1))*exp(L0*(1-Tr**(N0*M0)))
>>> alpha1 = Tr**(N1*(M1-1))*exp(L1*(1-Tr**(N1*M1)))
>>> alpha = alpha0 + omega*(alpha1-alpha0)
>>> diff(alpha, T)
>>> diff(alpha, T, T)

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for the Twu alpha function. Uses the set values of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
T [float] Temperature at which to calculate the value, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.

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API SRK

class thermo.eos.APISRK(Tc, Pc, omega=None, T=None, P=None, V=None, S1=None, S2=0)

Bases: thermo.eos.SRK
Class for solving the Refinery Soave-Redlich-Kwong cubic equation of state for a pure compound shown in
the API Databook [1]. Subclasses GCEOS, which provides the methods for solving the EOS and calculating its
assorted relevant thermodynamic properties. Solves the EOS on initialization.
Implemented methods here are a_alpha_and_derivatives, which sets 𝑎𝛼 and its first and second derivatives, and
solve_T, which from a specified P and V obtains T. Two fit constants are used in this expresion, with an estimation
scheme for the first if unavailable and the second may be set to zero.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √ =
9( 3 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
[︂ √ ]︂2
(︁ √︀ )︁ 1 − 𝑇𝑟
𝛼(𝑇 ) = 1 + 𝑆1 1 − 𝑇𝑟 + 𝑆2 √
𝑇𝑟
𝑆1 = 0.48508 + 1.55171𝜔 − 0.15613𝜔 2 if S1 is not tabulated
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float, optional] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
S1 [float, optional] Fit constant or estimated from acentric factor if not provided [-]
S2 [float, optional] Fit constant or 0 if not provided [-]

References

[1]

Examples

>>> eos = APISRK(Tc=514.0, Pc=6137000.0, S1=1.678665, S2=-0.216396, P=1E6, T=299)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 7.0456950702e-05, -42826.286146, -103.626979037)

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Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the API SRK EOS.

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Returns a_alpha, da_alpha_dT,
and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documentation. Uses the set values
of Tc, a, S1, and S2.
[︂ √ ]︂2
(︁ √︀ )︁ 1 − 𝑇𝑟
𝑎𝛼(𝑇 ) = 𝑎 1 + 𝑆1 1 − 𝑇𝑟 + 𝑆2 √
𝑇𝑟
(︃ (︃√︂ )︃ √︂ (︃ √︂ )︃)︃ (︃ (︃√︂ )︃ √︂ (︃ (︃√︂ )︃ )︃)︃
𝑑𝑎𝛼 𝑇𝑐 𝑇 𝑇 𝑇 𝑇 𝑇 𝑇
= 𝑎 2 −𝑆2 −1 + 𝑆1 + 𝑆2 𝑆2 −1 + 𝑆1 −1 −1
𝑑𝑇 𝑇 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐
(︃ √︂ √︂ √︂ √︂ √︂ √︂ )︃
𝑑2 𝑎𝛼 1 2 𝑇 𝑇 𝑇 𝑇 2 𝑇 2 𝑇
= 𝑎 3 𝑆1 𝑇 − 𝑆1 𝑆2 𝑇 + 3𝑆1 𝑆2 𝑇 𝑐 + 𝑆1 𝑇 − 3𝑆2 𝑇 𝑐 + 4𝑆2 𝑇 𝑐 + 3𝑆2 𝑇 𝑐
𝑑𝑇 2 2𝑇 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐 𝑇𝑐

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of Tc, m, and a.
(︃ (︃ √︂ )︃ )︃2
𝑇
𝑎𝛼 = 𝑎 𝑚 − +1 +1
𝑇𝑐

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the API SRK EOS. Uses a, b, and Tc obtained from the
class’s namespace.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

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Notes

If S2 is set to 0, the solution is the same as in the SRK EOS, and that is used. Otherwise, newton’s method
must be used to solve for T. There are 8 roots of T in that case, six of them real. No guarantee can be made
regarding which root will be obtained.

SRK Translated

class thermo.eos.SRKTranslated(Tc, Pc, omega, alpha_coeffs=None, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos.SRK
Class for solving the volume translated Peng-Robinson equation of state. Subclasses SRK. Solves the EOS on
initialization. This is intended as a base class for all translated variants of the SRK EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √3
=
9( 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
[︃ (︃ √︂ )︃]︃2
𝑇
𝛼(𝑇 ) = 1 + 𝑚 1 −
𝑇𝑐

𝑚 = 0.480 + 1.574𝜔 − 0.176𝜔 2

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple or None] Coefficients which may be specified by subclasses; set to None to
use the original Peng-Robinson alpha function, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

References

[1]

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Examples

P-T initialization:

>>> eos = SRKTranslated(T=305, P=1.1e5, Tc=512.5, Pc=8084000.0, omega=0.559, c=-1e-

˓→6)

>>> eos.phase, eos.V_l, eos.V_g

('l/g', 5.5131657318e-05, 0.022447661363)

SRK Translated-Consistent

class thermo.eos.SRKTranslatedConsistent(Tc, Pc, omega, alpha_coeffs=None, c=None, T=None,

P=None, V=None)
Bases: thermo.eos_alpha_functions.Twu91_a_alpha, thermo.eos.SRKTranslated
Class for solving the volume translated Le Guennec, Privat, and Jaubert revision of the SRK equation of state
for a pure compound according to [1].
This model’s alpha is based on the TWU 1991 model; when estimating, N is set to 2. Solves the EOS on
initialization. See SRK for further documentation.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)
𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2
(︂ )︂
𝑎= √3
=
9( 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
(︂ )︂𝑐3 (𝑐2 −1)
𝑇 𝑇 𝑐2 𝑐3
𝛼= 𝑒𝑐1 (−( 𝑇𝑐 ) +1)
𝑇𝑐
If c is not provided, it is estimated as:
𝑅𝑇𝑐
𝑐= (0.0172𝜔 − 0.0096)
𝑃𝑐
If alpha_coeffs is not provided, the parameters L and M are estimated from the acentric factor as follows:

𝐿 = 0.0947𝜔 2 + 0.6871𝜔 + 0.1508

𝑀 = 0.1615𝜔 2 − 0.2349𝜔 + 0.8876

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
alpha_coeffs [tuple(float[3]), optional] Coefficients L, M, N (also called C1, C2, C3) of TWU
1991 form, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

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Notes

This variant offers substantial improvements to the SRK-type EOSs - likely getting about as accurate as this form
of cubic equation can get.

References

[1]

Examples

P-T initialization (methanol), liquid phase:

>>> eos = SRKTranslatedConsistent(Tc=507.6, Pc=3025000, omega=0.2975, T=250., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.00011846802568940222, -34324.05211005662, -83.83861726864234)

SRK Translated (Pina-Martinez, Privat, and Jaubert Variant)

class thermo.eos.SRKTranslatedPPJP(Tc, Pc, omega, c=0.0, T=None, P=None, V=None)

Bases: thermo.eos.SRK
Class for solving the volume translated Pina-Martinez, Privat, Jaubert, and Peng revision of the Soave-Redlich-
Kwong equation of state for a pure compound according to [1]. Subclasses SRK, which provides everything
except the variable kappa. Solves the EOS on initialization. See SRK for further documentation.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √3
=
9( 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
[︃ (︃ √︂ )︃]︃2
𝑇
𝛼(𝑇 ) = 1 + 𝑚 1 −
𝑇𝑐

𝑚 = 0.4810 + 1.5963𝜔 − 0.2963𝜔 2 + 0.1223𝜔 3

Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

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Notes

This variant offers incremental improvements in accuracy only, but those can be fairly substantial for some sub-
stances.

References

[1]

Examples

P-T initialization (hexane), liquid phase:

>>> eos = SRKTranslatedPPJP(Tc=507.6, Pc=3025000, omega=0.2975, c=22.3098E-6, T=250.

˓→, P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l

('l', 0.00011666322408111662, -34158.934132722185, -83.06507748137201)

MSRK Translated

class thermo.eos.MSRKTranslated(Tc, Pc, omega, M=None, N=None, alpha_coeffs=None, c=0.0, T=None,

P=None, V=None)
Bases: thermo.eos_alpha_functions.Soave_1979_a_alpha, thermo.eos.SRKTranslated
Class for solving the volume translated Soave (1980) alpha function, revision of the Soave-Redlich-Kwong equa-
tion of state for a pure compound according to [1]. Uses two fitting parameters N and M to more accurately fit the
vapor pressure of pure species. Subclasses SRKTranslated. Solves the EOS on initialization. See SRKTranslated
for further documentation.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2

(︂ )︂
𝑎= √ =
9( 3 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
𝑁
𝛼(𝑇 ) = 1 + (1 − 𝑇𝑟 )(𝑀 + )
𝑇𝑟
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
alpha_coeffs [tuple(float[3]), optional] Coefficients M, N of this EOS’s alpha function, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

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Notes

This is an older correlation that offers lower accuracy on many properties which were sacrificed to obtain the
vapor pressure accuracy. The alpha function of this EOS does not meet any of the consistency requriements for
alpha functions.
Coefficients can be found in [2], or estimated with the method in [3]. The estimation method in [3] works as
follows, using the acentric factor and true critical compressibility:

𝑀 = 0.4745 + 2.7349(𝜔𝑍𝑐 ) + 6.0984(𝜔𝑍𝑐 )2

𝑁 = 0.0674 + 2.1031(𝜔𝑍𝑐 ) + 3.9512(𝜔𝑍𝑐 )2

An alternate estimation scheme is provided in [1], which provides analytical solutions to calculate the parameters
M and N from two points on the vapor pressure curve, suggested as 10 mmHg and 1 atm. This is used as an
estimation method here if the parameters are not provided, and the two vapor pressure points are obtained from
the original SRK equation of state.

References

[1], [2], [3]

Examples

P-T initialization (hexane), liquid phase:

>>> eos = MSRKTranslated(Tc=507.6, Pc=3025000, omega=0.2975, c=22.0561E-6, M=0.7446,

˓→ N=0.2476, T=250., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l

('l', 0.0001169276461322, -34571.6862673, -84.757900348)

Methods

estimate_MN(Tc, Pc, omega[, c]) Calculate the alpha values for the MSRK equation to
match two pressure points, and solve analytically for
the M, N required to match exactly that.

static estimate_MN(Tc, Pc, omega, c=0.0)

Calculate the alpha values for the MSRK equation to match two pressure points, and solve analytically
for the M, N required to match exactly that. Since no experimental data is available, make it up with the
original SRK EOS.
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
omega [float] Acentric factor, [-]
c [float, optional] Volume translation parameter, [m^3/mol]
Returns
M [float] M parameter, [-]

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N [float] N parameter, [-]

Examples

>>> from sympy import *

>>> Tc, m, n = symbols('Tc, m, n')
>>> T0, T1 = symbols('T_10, T_760')
>>> alpha0, alpha1 = symbols('alpha_10, alpha_760')
>>> Eqs = [Eq(alpha0, 1 + (1 - T0/Tc)*(m + n/(T0/Tc))), Eq(alpha1, 1 + (1 - T1/
˓→Tc)*(m + n/(T1/Tc)))]

>>> solve(Eqs, [n, m])

7.7.5 Van der Waals Equations of State

class thermo.eos.VDW(Tc, Pc, T=None, P=None, V=None, omega=None)

Bases: thermo.eos.GCEOS
Class for solving the Van der Waals [1] [2] cubic equation of state for a pure compound. Subclasses GCEOS,
which provides the methods for solving the EOS and calculating its assorted relevant thermodynamic properties.
Solves the EOS on initialization.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎
𝑃 = −
𝑉 −𝑏 𝑉2
27 (𝑅𝑇𝑐 )2
𝑎=
64 𝑃𝑐
𝑅𝑇𝑐
𝑏=
8𝑃𝑐
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
omega [float, optional] Acentric factor - not used in equation of state!, [-]

Notes

omega is allowed as an input for compatibility with the other EOS forms, but is not used.

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References

[1], [2]

Examples

>>> eos = VDW(Tc=507.6, Pc=3025000, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000223329856081, -13385.7273746, -32.65923125)

Attributes
omega

Methods

P_discriminant_zeros_analytical(T, b, delta, Method to calculate the pressures which zero the dis-
...) criminant function of the VDW eos.
T_discriminant_zeros_analytical([valid]) Method to calculate the temperatures which zero the
discriminant function of the VDW eos.
a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second
derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the VDW EOS.

static P_discriminant_zeros_analytical(T, b, delta, epsilon, a_alpha, valid=False)

Method to calculate the pressures which zero the discriminant function of the VDW eos. This is an cubic
function solved analytically.
Parameters
T [float] Temperature, [K]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
valid [bool] Whether to filter the calculated pressures so that they are all real, and positive
only, [-]
Returns
P_discriminant_zeros [tuple[float]] Pressures which make the discriminant zero, [Pa]

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Notes

Calculated analytically. Derived as follows. Has multiple solutions.

>>> from sympy import *

>>> P, T, V, R, b, a = symbols('P, T, V, R, b, a')
>>> P_vdw = R*T/(V-b) - a/(V*V)
>>> delta, epsilon = 0, 0
>>> eta = b
>>> B = b*P/(R*T)
>>> deltas = delta*P/(R*T)
>>> thetas = a*P/(R*T)**2
>>> epsilons = epsilon*(P/(R*T))**2
>>> etas = eta*P/(R*T)
>>> a_coeff = 1
>>> b_coeff = (deltas - B - 1)
>>> c = (thetas + epsilons - deltas*(B+1))
>>> d = -(epsilons*(B+1) + thetas*etas)
>>> disc = b_coeff*b_coeff*c*c - 4*a_coeff*c*c*c - 4*b_coeff*b_coeff*b_coeff*d -
˓→ 27*a_coeff*a_coeff*d*d + 18*a_coeff*b_coeff*c*d

>>> base = -(expand(disc/P**2*R**3*T**3/a))

>>> collect(base, P).args

T_discriminant_zeros_analytical(valid=False)
Method to calculate the temperatures which zero the discriminant function of the VDW eos. This is an
analytical cubic function solved analytically.
Parameters
valid [bool] Whether to filter the calculated temperatures so that they are all real, and positive
only, [-]
Returns
T_discriminant_zeros [list[float]] Temperatures which make the discriminant zero, [K]

Notes

Calculated analytically. Derived as follows. Has multiple solutions.

>>> from sympy import *

>>> P, T, V, R, b, a = symbols('P, T, V, R, b, a')
>>> delta, epsilon = 0, 0
>>> eta = b
>>> B = b*P/(R*T)
>>> deltas = delta*P/(R*T)
>>> thetas = a*P/(R*T)**2
>>> epsilons = epsilon*(P/(R*T))**2
>>> etas = eta*P/(R*T)
>>> a_coeff = 1
>>> b_coeff = (deltas - B - 1)
>>> c = (thetas + epsilons - deltas*(B+1))
>>> d = -(epsilons*(B+1) + thetas*etas)
>>> disc = b_coeff*b_coeff*c*c - 4*a_coeff*c*c*c - 4*b_coeff*b_coeff*b_coeff*d -
˓→ 27*a_coeff*a_coeff*d*d + 18*a_coeff*b_coeff*c*d
(continues on next page)

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(continued from previous page)

>>> base = -(expand(disc/P**2*R**3*T**3/a))
>>> base_T = simplify(base*T**3)
>>> sln = collect(expand(base_T), T).args

Zc = 0.375
Mechanical compressibility of VDW EOS
a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of a.

𝑎𝛼 = 𝑎

𝑑𝑎𝛼
=0
𝑑𝑇
𝑑2 𝑎𝛼
=0
𝑑𝑇 2
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
a_alpha_pure(T )
Method to calculate 𝑎𝛼. Uses the set values of a.

𝑎𝛼 = 𝑎

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
delta = 0.0
delta is always zero for the VDW EOS
epsilon = 0.0
epsilon is always zero for the VDW EOS
omega = None
omega has no impact on the VDW EOS
solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the VDW EOS. Uses a, and b, obtained from the class’s
namespace.
1 (︀
𝑃 𝑉 2 (𝑉 − 𝑏) + 𝑉 𝑎 − 𝑎𝑏
)︀
𝑇 = 2
𝑅𝑉
Parameters

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P [float] Pressure, [Pa]

V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

7.7.6 Redlich-Kwong Equations of State

class thermo.eos.RK(Tc, Pc, T=None, P=None, V=None, omega=None)

Bases: thermo.eos.GCEOS
Class for solving the Redlich-Kwong [1] [2] [3] cubic equation of state for a pure compound. Subclasses GCEOS,
which provides the methods for solving the EOS and calculating its assorted relevant thermodynamic properties.
Solves the EOS on initialization.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎
𝑃 = − √︁
𝑉 − 𝑏 𝑉 𝑇 (𝑉 + 𝑏)
𝑇𝑐

𝑅2 (𝑇𝑐 )2 0.42748 · 𝑅2 (𝑇𝑐 )2.5

(︂ )︂
𝑎= √ =
9( 3 2 − 1)𝑃𝑐 𝑃𝑐
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐 0.08664 · 𝑅𝑇𝑐
𝑏= =
3 𝑃𝑐 𝑃𝑐
Parameters
Tc [float] Critical temperature, [K]
Pc [float] Critical pressure, [Pa]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

Notes

omega is allowed as an input for compatibility with the other EOS forms, but is not used.

References

[1], [2], [3]

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Examples

>>> eos = RK(Tc=507.6, Pc=3025000, T=299., P=1E6)

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l
('l', 0.000151893468781, -26160.8424877, -63.013137852)

Attributes
omega

Methods

T_discriminant_zeros_analytical([valid]) Method to calculate the temperatures which zero the

discriminant function of the RK eos.
a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second
derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for this EOS.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the RK EOS.

T_discriminant_zeros_analytical(valid=False)
Method to calculate the temperatures which zero the discriminant function of the RK eos. This is an
analytical function with an 11-coefficient polynomial which is solved with numpy.
Parameters
valid [bool] Whether to filter the calculated temperatures so that they are all real, and positive
only, [-]
Returns
T_discriminant_zeros [float] Temperatures which make the discriminant zero, [K]

Notes

Calculated analytically. Derived as follows. Has multiple solutions.

>>> from sympy import *
>>> P, T, V, R, b, a, Troot = symbols('P, T, V, R, b, a, Troot')
>>> a_alpha = a/sqrt(T)
>>> delta, epsilon = b, 0
>>> eta = b
>>> B = b*P/(R*T)
>>> deltas = delta*P/(R*T)
>>> thetas = a_alpha*P/(R*T)**2
>>> epsilons = epsilon*(P/(R*T))**2
>>> etas = eta*P/(R*T)
>>> a_coeff = 1
>>> b_coeff = (deltas - B - 1)
>>> c = (thetas + epsilons - deltas*(B+1))
>>> d = -(epsilons*(B+1) + thetas*etas)
>>> disc = b_coeff*b_coeff*c*c - 4*a_coeff*c*c*c - 4*b_coeff*b_coeff*b_coeff*d -
˓→ 27*a_coeff*a_coeff*d*d + 18*a_coeff*b_coeff*c*d
(continues on next page)

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(continued from previous page)

>>> new_disc = disc.subs(sqrt(T), Troot)
>>> new_T_base = expand(expand(new_disc)*Troot**15)
>>> ans = collect(new_T_base, Troot).args

Zc = 0.3333333333333333
Mechanical compressibility of RK EOS
a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. Uses the set values of a.
𝑎
𝑎𝛼 = √︁
𝑇
𝑇𝑐

𝑑𝑎𝛼 𝑎
= − √︁
𝑑𝑇 2𝑇 𝑇 𝑇𝑐

2
𝑑 𝑎𝛼 3𝑎
2
= √︁
𝑑𝑇 4𝑇 2 𝑇𝑇𝑐

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
a_alpha_pure(T )
Method to calculate 𝑎𝛼 for this EOS. Uses the set values of a.
𝑎
𝑎𝛼 = √︁
𝑇
𝑇𝑐

Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
c1 = 0.4274802335403414
Full value of the constant in the a parameter
c2 = 0.08664034996495772
Full value of the constant in the b parameter
epsilon = 0.0
epsilon is always zero for the RK EOS
omega = None
omega has no impact on the RK EOS

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solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the RK EOS. Uses a, and b, obtained from the class’s
namespace.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]

Notes

The exact solution can be derived as follows; it is excluded for breviety.

>>> from sympy import *

>>> P, T, V, R = symbols('P, T, V, R')
>>> Tc, Pc = symbols('Tc, Pc')
>>> a, b = symbols('a, b')
>>> RK = Eq(P, R*T/(V-b) - a/sqrt(T)/(V*V + b*V))
>>> solve(RK, T)

7.7.7 Ideal Gas Equation of State

class thermo.eos.IG(Tc=None, Pc=None, omega=None, T=None, P=None, V=None)

Bases: thermo.eos.GCEOS
Class for solving the ideal gas equation in the GCEOS framework. This provides access to a number of derivatives
and properties easily. It also keeps a common interface for all gas models. However, it is somewhat slow.
Subclasses GCEOS, which provides the methods for solving the EOS and calculating its assorted relevant ther-
modynamic properties. Solves the EOS on initialization.
Two of T, P, and V are needed to solve the EOS; values for Tc and Pc and omega, which are not used in the
calculates, are set to those of methane by default to allow use without specifying them.

𝑅𝑇
𝑃 =
𝑉
Parameters
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
omega [float, optional] Acentric factor, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

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References

[1]

Examples

T-P initialization, and exploring each phase’s properties:

>>> eos = IG(T=400., P=1E6)

>>> eos.V_g, eos.phase
(0.003325785047261296, 'g')
>>> eos.H_dep_g, eos.S_dep_g, eos.U_dep_g, eos.G_dep_g, eos.A_dep_g
(0.0, 0.0, 0.0, 0.0, 0.0)
>>> eos.beta_g, eos.kappa_g, eos.Cp_dep_g, eos.Cv_dep_g
(0.0025, 1e-06, 0.0, 0.0)
>>> eos.fugacity_g, eos.PIP_g, eos.Z_g, eos.dP_dT_g
(1000000.0, 0.9999999999999999, 1.0, 2500.0)

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for this EOS.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for the ideal gas law, which
is zero.
solve_T(P, V[, solution]) Method to calculate T from a specified P and V for
the ideal gas equation of state.
volume_solutions(T, P[, b, delta, epsilon, ...]) Calculate the ideal-gas molar volume in a format
compatible with the other cubic EOS solvers.

Zc = 1.0
float: Critical compressibility for an ideal gas is 1
a = 0.0
float: a parameter for an ideal gas is 0
a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for this EOS. All values are zero.
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]
a_alpha_pure(T )
Method to calculate 𝑎𝛼 for the ideal gas law, which is zero.
Parameters

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T [float] Temperature at which to calculate the values, [-]

Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
b = 0.0
float: b parameter for an ideal gas is 0
delta = 0.0
float: delta parameter for an ideal gas is 0
epsilon = 0.0
float: epsilon parameter for an ideal gas is 0
solve_T(P, V, solution=None)
Method to calculate T from a specified P and V for the ideal gas equation of state.

𝑃𝑉
𝑇 =
𝑅
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
solution [str or None, optional] Not used, [-]
Returns
T [float] Temperature, [K]
static volume_solutions(T, P, b=0.0, delta=0.0, epsilon=0.0, a_alpha=0.0)
Calculate the ideal-gas molar volume in a format compatible with the other cubic EOS solvers. The ideal
gas volume is the first element; and the secodn and third elements are zero. This is implemented to allow
the ideal-gas model to be compatible with the cubic models, whose equations do not work with parameters
of zero.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float, optional] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float, optional] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float, optional] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float, optional] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [list[float]] Three possible molar volumes, [m^3/mol]

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Examples

>>> volume_solutions_ideal(T=300, P=1e7)

(0.0002494338785445972, 0.0, 0.0)

7.7.8 Lists of Equations of State

thermo.eos.eos_list = [<class 'thermo.eos.IG'>, <class 'thermo.eos.PR'>, <class

'thermo.eos.PR78'>, <class 'thermo.eos.PRSV'>, <class 'thermo.eos.PRSV2'>, <class
'thermo.eos.VDW'>, <class 'thermo.eos.RK'>, <class 'thermo.eos.SRK'>, <class
'thermo.eos.APISRK'>, <class 'thermo.eos.TWUPR'>, <class 'thermo.eos.TWUSRK'>, <class
'thermo.eos.PRTranslatedPPJP'>, <class 'thermo.eos.SRKTranslatedPPJP'>, <class
'thermo.eos.MSRKTranslated'>, <class 'thermo.eos.PRTranslatedConsistent'>, <class
'thermo.eos.SRKTranslatedConsistent'>]
list : List of all cubic equation of state classes.
thermo.eos.eos_2P_list = [<class 'thermo.eos.PR'>, <class 'thermo.eos.PR78'>, <class
'thermo.eos.PRSV'>, <class 'thermo.eos.PRSV2'>, <class 'thermo.eos.VDW'>, <class
'thermo.eos.RK'>, <class 'thermo.eos.SRK'>, <class 'thermo.eos.APISRK'>, <class
'thermo.eos.TWUPR'>, <class 'thermo.eos.TWUSRK'>, <class 'thermo.eos.PRTranslatedPPJP'>,
<class 'thermo.eos.SRKTranslatedPPJP'>, <class 'thermo.eos.MSRKTranslated'>, <class
'thermo.eos.PRTranslatedConsistent'>, <class 'thermo.eos.SRKTranslatedConsistent'>]
list : List of all cubic equation of state classes that can represent multiple phases.

7.7.9 Demonstrations of Concepts

Maximum Pressure at Constant Volume

Some equations of state show this behavior. At a liquid volume, if the temperature is increased, the pressure should
increase as well to create that same volume. However in some cases this is not the case as can be demonstrated for this
hypothetical dodecane-like fluid:
Through experience, it is observed that this behavior is only shown for some sets of critical constants. It was found
𝜕𝑇 𝑉 is set to zero, an analytical expression can be determined for exactly what that maxi-
that if the expression for 𝜕𝑃
mum pressure is. Some EOSs implement this function as P_max_at_V ; those that don’t, and fluids where there is no
maximum pressure, will have that method but it will return None.

Debug Plots to Understand EOSs

The GCEOS.volume_errors method shows the relative error in the volume solution. mpmath is requried for this
functionality. It is not likely there is an error here but many problems have been found in the past.
The GCEOS.PT_surface_special method shows some of the special curves of the EOS.
The GCEOS.a_alpha_plot method shows the alpha function curve. The following sample shows the SRK’s default
alpha function for methane.
If this doesn’t look healthy, that is because it is not. There are strict thermodynamic consistency requirements that we
know of today:
• The alpha function must be positive and continuous
• The first derivative must be negative and continuous
• The second derivative must be positive and continuous

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Constant-volume calculated pressure at V=0.00028585 m^3/mol

Pressure [Pa]

109

103 104 105 106

Temperature [K]

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Volume solution validation; max err 1.6634e-16 100

108 10 2

10 4
106
10 6

Relative error
104 10 8
P [Pa]

10 10

102 10 12

10 14
100
10 16

10 2 10 18
10 4 10 3 10 2 10 1 100 101 102 103 104
T [K]

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V vs minimum Gibbs validation

Psat
108 Low trans
High trans 105
Pseudo crit
106 Mechanical
PIP=1 103

104
P [Pa]

101

V
102
10 1

100
10 3

10 2
10 4 10 3 10 2 10 1 100 101 102 103 104
T [K]

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a vs temperature; range 9.004 to 5.204e-08 1.14152 × 10 2

100

10 2
(a )2
T2
a and

T
a
10 4

10 6

2.07005 × 10 1
0 1000 2000 3000 4000 5000
Temperature [K]

a [J^2/mol^2/Pa]
First derivative [J^2/mol^2/Pa/K]
Second derivative [J^2/mol^2/Pa/K^2]

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• The third derivative must be negative

The first criterial and second criteria fail here.
There are two methods to review the saturation properties solution. The more general way is to review saturation
properties as a plot:

Saturation H_dep curve

0

10000

20000
H_dep

30000

40000
Liquid
50000 Gas
0 100 200 300 400 500
Temperature [K]
The second plot is more detailed, and is focused on the direct calculation of vapor pressure without using an iterative
solution. It shows the relative error of the fit, which normally way below where it would present any issue - only
10-100x more error than it is possible to get with floating point numbers at all.

7.8 Cubic Equations of State for Mixtures (thermo.eos_mix)

This module contains implementations of most cubic equations of state for mixtures. This includes Peng-Robinson,
SRK, Van der Waals, PRSV, TWU and many other variants.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Base Class
• Peng-Robinson Family EOSs
– Standard Peng Robinson
– Peng Robinson (1978)

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1e6 Saturation fugacity curve

2.00 Liquid
Gas
1.75
1.50
1.25
fugacity

1.00
0.75
0.50
0.25
0.00
0 100 200 300 400 500
Temperature [K]

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Vapor pressure validation; max rel err 1.6035e-12

10 12 106
101
10 13

10 4

10 14
10 9

Psat [Pa]
AARD [-]

10 15
10 14

10 16 10 19

10 24
10 17

10 29
10 18

10 1 100
Tr [-]

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– Peng Robinson Stryjek-Vera

– Peng Robinson Stryjek-Vera 2
– Peng Robinson Twu (1995)
– Peng Robinson Translated
– Peng Robinson Translated-Consistent
– Peng Robinson Translated (Pina-Martinez, Privat, and Jaubert Variant)
• SRK Family EOSs
– Standard SRK
– Twu SRK (1995)
– API SRK
– SRK Translated
– SRK Translated-Consistent
– MSRK Translated
• Cubic Equation of State with Activity Coefficients
• Van der Waals Equation of State
• Redlich-Kwong Equation of State
• Ideal Gas Equation of State
• Different Mixing Rules
• Lists of Equations of State

7.8.1 Base Class

class thermo.eos_mix.GCEOSMIX
Bases: thermo.eos.GCEOS
Class for solving a generic pressure-explicit three-parameter cubic equation of state for a mixture. Does not
implement any parameters itself; must be subclassed by a mixture equation of state class which subclasses it.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 2 + 𝛿𝑉 + 𝜖
Attributes
A_dep_g Departure molar Helmholtz energy from ideal gas behavior for the gas phase, [J/mol].
A_dep_l Departure molar Helmholtz energy from ideal gas behavior for the liquid phase,
[J/mol].
Cp_minus_Cv_g Cp - Cv for the gas phase, [J/mol/K].
Cp_minus_Cv_l Cp - Cv for the liquid phase, [J/mol/K].
U_dep_g Departure molar internal energy from ideal gas behavior for the gas phase, [J/mol].
U_dep_l Departure molar internal energy from ideal gas behavior for the liquid phase, [J/mol].
V_dep_g Departure molar volume from ideal gas behavior for the gas phase, [m^3/mol].

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V_dep_l Departure molar volume from ideal gas behavior for the liquid phase, [m^3/mol].
V_g_mpmath The molar volume of the gas phase calculated with mpmath to a higher precision,
[m^3/mol].
V_l_mpmath The molar volume of the liquid phase calculated with mpmath to a higher precision,
[m^3/mol].
Vc Critical volume, [m^3/mol].
a_alpha_ijs Calculate and return the matrix (𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 .
√︀

beta_g Isobaric (constant-pressure) expansion coefficient for the gas phase, [1/K].
beta_l Isobaric (constant-pressure) expansion coefficient for the liquid phase, [1/K].
c1
c2
d2H_dep_dT2_g Second temperature derivative of departure enthalpy with respect to tempera-
ture for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_g_P Second temperature derivative of departure enthalpy with respect to tem-
perature for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_g_V Second temperature derivative of departure enthalpy with respect to tem-
perature at constant volume for the gas phase, [(J/mol)/K^2].
d2H_dep_dT2_l Second temperature derivative of departure enthalpy with respect to tempera-
ture for the liquid phase, [(J/mol)/K^2].
d2H_dep_dT2_l_P Second temperature derivative of departure enthalpy with respect to tem-
perature for the liquid phase, [(J/mol)/K^2].
d2H_dep_dT2_l_V Second temperature derivative of departure enthalpy with respect to tem-
perature at constant volume for the liquid phase, [(J/mol)/K^2].
d2H_dep_dTdP_g Temperature and pressure derivative of departure enthalpy at constant pres-
sure then temperature for the gas phase, [(J/mol)/K/Pa].
d2H_dep_dTdP_l Temperature and pressure derivative of departure enthalpy at constant pres-
sure then temperature for the liquid phase, [(J/mol)/K/Pa].
d2P_dT2_PV_g Second derivative of pressure with respect to temperature twice, but with pres-
sure held constant the first time and volume held constant the second time for the gas phase,
[Pa/K^2].
d2P_dT2_PV_l Second derivative of pressure with respect to temperature twice, but with pres-
sure held constant the first time and volume held constant the second time for the liquid
phase, [Pa/K^2].
d2P_dTdP_g Second derivative of pressure with respect to temperature and, then pressure; and
with volume held constant at first, then temperature, for the gas phase, [1/K].
d2P_dTdP_l Second derivative of pressure with respect to temperature and, then pressure; and
with volume held constant at first, then temperature, for the liquid phase, [1/K].
d2P_dTdrho_g Derivative of pressure with respect to molar density, and temperature for the gas
phase, [Pa/(K*mol/m^3)].
d2P_dTdrho_l Derivative of pressure with respect to molar density, and temperature for the
liquid phase, [Pa/(K*mol/m^3)].

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d2P_dVdP_g Second derivative of pressure with respect to molar volume and then pressure for
the gas phase, [mol/m^3].
d2P_dVdP_l Second derivative of pressure with respect to molar volume and then pressure for
the liquid phase, [mol/m^3].
d2P_dVdT_TP_g Second derivative of pressure with respect to molar volume and then temper-
ature at constant temperature then pressure for the gas phase, [Pa*mol/m^3/K].
d2P_dVdT_TP_l Second derivative of pressure with respect to molar volume and then temper-
ature at constant temperature then pressure for the liquid phase, [Pa*mol/m^3/K].
d2P_dVdT_g Alias of GCEOS.d2P_dTdV_g
d2P_dVdT_l Alias of GCEOS.d2P_dTdV_l
d2P_drho2_g Second derivative of pressure with respect to molar density for the gas phase,
[Pa/(mol/m^3)^2].
d2P_drho2_l Second derivative of pressure with respect to molar density for the liquid phase,
[Pa/(mol/m^3)^2].
d2S_dep_dT2_g Second temperature derivative of departure entropy with respect to tempera-
ture for the gas phase, [(J/mol)/K^3].
d2S_dep_dT2_g_V Second temperature derivative of departure entropy with respect to temper-
ature at constant volume for the gas phase, [(J/mol)/K^3].
d2S_dep_dT2_l Second temperature derivative of departure entropy with respect to tempera-
ture for the liquid phase, [(J/mol)/K^3].
d2S_dep_dT2_l_V Second temperature derivative of departure entropy with respect to temper-
ature at constant volume for the liquid phase, [(J/mol)/K^3].
d2S_dep_dTdP_g Temperature and pressure derivative of departure entropy at constant pressure
then temperature for the gas phase, [(J/mol)/K^2/Pa].
d2S_dep_dTdP_l Temperature and pressure derivative of departure entropy at constant pressure
then temperature for the liquid phase, [(J/mol)/K^2/Pa].
d2T_dP2_g Second partial derivative of temperature with respect to pressure (constant volume)
for the gas phase, [K/Pa^2].
d2T_dP2_l Second partial derivative of temperature with respect to pressure (constant temper-
ature) for the liquid phase, [K/Pa^2].
d2T_dPdV_g Second partial derivative of temperature with respect to pressure (constant volume)
and then volume (constant pressure) for the gas phase, [K*mol/(Pa*m^3)].
d2T_dPdV_l Second partial derivative of temperature with respect to pressure (constant volume)
and then volume (constant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
d2T_dPdrho_g Derivative of temperature with respect to molar density, and pressure for the gas
phase, [K/(Pa*mol/m^3)].
d2T_dPdrho_l Derivative of temperature with respect to molar density, and pressure for the
liquid phase, [K/(Pa*mol/m^3)].
d2T_dV2_g Second partial derivative of temperature with respect to volume (constant pressure)
for the gas phase, [K*mol^2/m^6].
d2T_dV2_l Second partial derivative of temperature with respect to volume (constant pressure)
for the liquid phase, [K*mol^2/m^6].

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d2T_dVdP_g Second partial derivative of temperature with respect to pressure (constant volume)
and then volume (constant pressure) for the gas phase, [K*mol/(Pa*m^3)].
d2T_dVdP_l Second partial derivative of temperature with respect to pressure (constant volume)
and then volume (constant pressure) for the liquid phase, [K*mol/(Pa*m^3)].
d2T_drho2_g Second derivative of temperature with respect to molar density for the gas phase,
[K/(mol/m^3)^2].
d2T_drho2_l Second derivative of temperature with respect to molar density for the liquid
phase, [K/(mol/m^3)^2].
d2V_dP2_g Second partial derivative of volume with respect to pressure (constant temperature)
for the gas phase, [m^3/(Pa^2*mol)].
d2V_dP2_l Second partial derivative of volume with respect to pressure (constant temperature)
for the liquid phase, [m^3/(Pa^2*mol)].
d2V_dPdT_g Second partial derivative of volume with respect to pressure (constant temperature)
and then presssure (constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
d2V_dPdT_l Second partial derivative of volume with respect to pressure (constant temperature)
and then presssure (constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
d2V_dT2_g Second partial derivative of volume with respect to temperature (constant pressure)
for the gas phase, [m^3/(mol*K^2)].
d2V_dT2_l Second partial derivative of volume with respect to temperature (constant pressure)
for the liquid phase, [m^3/(mol*K^2)].
d2V_dTdP_g Second partial derivative of volume with respect to pressure (constant temperature)
and then presssure (constant temperature) for the gas phase, [m^3/(K*Pa*mol)].
d2V_dTdP_l Second partial derivative of volume with respect to pressure (constant temperature)
and then presssure (constant temperature) for the liquid phase, [m^3/(K*Pa*mol)].
d2a_alpha_dT2_dns Helper method for calculating the mole number derivatives of
d2a_alpha_dT2.
d2a_alpha_dT2_dzs Helper method for calculating the mole number derivatives of
d2a_alpha_dT2.
d2a_alpha_dT2_ijs Calculate and return the matrix of the second temperature derivatives of
the alpha terms.
d2a_alpha_dTdP_g_V Derivative of the temperature derivative of a_alpha with respect to pres-
sure at constant volume (varying T) for the gas phase, [J^2/mol^2/Pa^2/K].
d2a_alpha_dTdP_l_V Derivative of the temperature derivative of a_alpha with respect to pres-
sure at constant volume (varying T) for the liquid phase, [J^2/mol^2/Pa^2/K].
d2a_alpha_dninjs Helper method for calculating the second partial molar derivatives of
a_alpha (hessian).
d2a_alpha_dzizjs Helper method for calculating the second composition derivatives of
a_alpha (hessian).
d2b_dninjs Helper method for calculating the second partial mole number derivatives of b.
d2b_dzizjs Helper method for calculating the second partial mole fraction derivatives of b.
d2rho_dP2_g Second derivative of molar density with respect to pressure for the gas phase,
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d2rho_dP2_l Second derivative of molar density with respect to pressure for the liquid phase,
[(mol/m^3)/Pa^2].
d2rho_dPdT_g Second derivative of molar density with respect to pressure and temperature for
the gas phase, [(mol/m^3)/(K*Pa)].
d2rho_dPdT_l Second derivative of molar density with respect to pressure and temperature for
the liquid phase, [(mol/m^3)/(K*Pa)].
d2rho_dT2_g Second derivative of molar density with respect to temperature for the gas phase,
[(mol/m^3)/K^2].
d2rho_dT2_l Second derivative of molar density with respect to temperature for the liquid
phase, [(mol/m^3)/K^2].
d3a_alpha_dT3 Method to calculate the third temperature derivative of 𝑎𝛼,
[J^2/mol^2/Pa/K^3].
d3a_alpha_dninjnks Helper method for calculating the third mole number derivatives of
a_alpha.
d3a_alpha_dzizjzks Helper method for calculating the third composition derivatives of
a_alpha.
d3b_dninjnks Helper method for calculating the third partial mole number derivatives of b.
d3b_dzizjzks Helper method for calculating the third partial mole fraction derivatives of b.
d3delta_dzizjzks Helper method for calculating the third composition derivatives of delta.
d3epsilon_dzizjzks Helper method for calculating the third composition derivatives of ep-
silon.
dH_dep_dP_g Derivative of departure enthalpy with respect to pressure for the gas phase,
[(J/mol)/Pa].
dH_dep_dP_g_V Derivative of departure enthalpy with respect to pressure at constant volume
for the liquid phase, [(J/mol)/Pa].
dH_dep_dP_l Derivative of departure enthalpy with respect to pressure for the liquid phase,
[(J/mol)/Pa].
dH_dep_dP_l_V Derivative of departure enthalpy with respect to pressure at constant volume
for the gas phase, [(J/mol)/Pa].
dH_dep_dT_g Derivative of departure enthalpy with respect to temperature for the gas phase,
[(J/mol)/K].
dH_dep_dT_g_V Derivative of departure enthalpy with respect to temperature at constant vol-
ume for the gas phase, [(J/mol)/K].
dH_dep_dT_l Derivative of departure enthalpy with respect to temperature for the liquid phase,
[(J/mol)/K].
dH_dep_dT_l_V Derivative of departure enthalpy with respect to temperature at constant vol-
ume for the liquid phase, [(J/mol)/K].
dH_dep_dV_g_P Derivative of departure enthalpy with respect to volume at constant pressure
for the gas phase, [J/m^3].
dH_dep_dV_g_T Derivative of departure enthalpy with respect to volume at constant tempera-
ture for the gas phase, [J/m^3].
dH_dep_dV_l_P Derivative of departure enthalpy with respect to volume at constant pressure
for the liquid phase, [J/m^3].

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dH_dep_dV_l_T Derivative of departure enthalpy with respect to volume at constant tempera-

ture for the gas phase, [J/m^3].
dP_drho_g Derivative of pressure with respect to molar density for the gas phase,
[Pa/(mol/m^3)].
dP_drho_l Derivative of pressure with respect to molar density for the liquid phase,
[Pa/(mol/m^3)].
dS_dep_dP_g Derivative of departure entropy with respect to pressure for the gas phase,
[(J/mol)/K/Pa].
dS_dep_dP_g_V Derivative of departure entropy with respect to pressure at constant volume for
the gas phase, [(J/mol)/K/Pa].
dS_dep_dP_l Derivative of departure entropy with respect to pressure for the liquid phase,
[(J/mol)/K/Pa].
dS_dep_dP_l_V Derivative of departure entropy with respect to pressure at constant volume for
the liquid phase, [(J/mol)/K/Pa].
dS_dep_dT_g Derivative of departure entropy with respect to temperature for the gas phase,
[(J/mol)/K^2].
dS_dep_dT_g_V Derivative of departure entropy with respect to temperature at constant volume
for the gas phase, [(J/mol)/K^2].
dS_dep_dT_l Derivative of departure entropy with respect to temperature for the liquid phase,
[(J/mol)/K^2].
dS_dep_dT_l_V Derivative of departure entropy with respect to temperature at constant volume
for the liquid phase, [(J/mol)/K^2].
dS_dep_dV_g_P Derivative of departure entropy with respect to volume at constant pressure for
the gas phase, [J/K/m^3].
dS_dep_dV_g_T Derivative of departure entropy with respect to volume at constant temperature
for the gas phase, [J/K/m^3].
dS_dep_dV_l_P Derivative of departure entropy with respect to volume at constant pressure for
the liquid phase, [J/K/m^3].
dS_dep_dV_l_T Derivative of departure entropy with respect to volume at constant temperature
for the gas phase, [J/K/m^3].
dT_drho_g Derivative of temperature with respect to molar density for the gas phase,
[K/(mol/m^3)].
dT_drho_l Derivative of temperature with respect to molar density for the liquid phase,
[K/(mol/m^3)].
dZ_dP_g Derivative of compressibility factor with respect to pressure for the gas phase, [1/Pa].
dZ_dP_l Derivative of compressibility factor with respect to pressure for the liquid phase,
[1/Pa].
dZ_dT_g Derivative of compressibility factor with respect to temperature for the gas phase,
[1/K].
dZ_dT_l Derivative of compressibility factor with respect to temperature for the liquid phase,
[1/K].
da_alpha_dP_g_V Derivative of the a_alpha with respect to pressure at constant volume (vary-
ing T) for the gas phase, [J^2/mol^2/Pa^2].

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da_alpha_dP_l_V Derivative of the a_alpha with respect to pressure at constant volume (vary-
ing T) for the liquid phase, [J^2/mol^2/Pa^2].
da_alpha_dT_dns Helper method for calculating the mole number derivatives of da_alpha_dT.
da_alpha_dT_dzs Helper method for calculating the composition derivatives of da_alpha_dT.
da_alpha_dT_ijs Calculate and return the matrix for the temperature derivatives of the alpha
terms.
da_alpha_dns Helper method for calculating the mole number derivatives of a_alpha.
da_alpha_dzs Helper method for calculating the composition derivatives of a_alpha.
db_dns Helper method for calculating the mole number derivatives of b.
db_dzs Helper method for calculating the composition derivatives of b.
dbeta_dP_g Derivative of isobaric expansion coefficient with respect to pressure for the gas
phase, [1/(Pa*K)].
dbeta_dP_l Derivative of isobaric expansion coefficient with respect to pressure for the liquid
phase, [1/(Pa*K)].
dbeta_dT_g Derivative of isobaric expansion coefficient with respect to temperature for the gas
phase, [1/K^2].
dbeta_dT_l Derivative of isobaric expansion coefficient with respect to temperature for the
liquid phase, [1/K^2].
dfugacity_dP_g Derivative of fugacity with respect to pressure for the gas phase, [-].
dfugacity_dP_l Derivative of fugacity with respect to pressure for the liquid phase, [-].
dfugacity_dT_g Derivative of fugacity with respect to temperature for the gas phase, [Pa/K].
dfugacity_dT_l Derivative of fugacity with respect to temperature for the liquid phase,
[Pa/K].
dna_alpha_dT_dns Helper method for calculating the mole number derivatives of
da_alpha_dT.
dna_alpha_dns Helper method for calculating the partial molar derivatives of a_alpha.
dnb_dns Helper method for calculating the partial molar derivative of b.
dphi_dP_g Derivative of fugacity coefficient with respect to pressure for the gas phase, [1/Pa].
dphi_dP_l Derivative of fugacity coefficient with respect to pressure for the liquid phase,
[1/Pa].
dphi_dT_g Derivative of fugacity coefficient with respect to temperature for the gas phase,
[1/K].
dphi_dT_l Derivative of fugacity coefficient with respect to temperature for the liquid phase,
[1/K].
drho_dP_g Derivative of molar density with respect to pressure for the gas phase,
[(mol/m^3)/Pa].
drho_dP_l Derivative of molar density with respect to pressure for the liquid phase,
[(mol/m^3)/Pa].
drho_dT_g Derivative of molar density with respect to temperature for the gas phase,
[(mol/m^3)/K].

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drho_dT_l Derivative of molar density with respect to temperature for the liquid phase,
[(mol/m^3)/K].
fugacity_g Fugacity for the gas phase, [Pa].
fugacity_l Fugacity for the liquid phase, [Pa].
kappa_g Isothermal (constant-temperature) expansion coefficient for the gas phase, [1/Pa].
kappa_l Isothermal (constant-temperature) expansion coefficient for the liquid phase, [1/Pa].
lnphi_g The natural logarithm of the fugacity coefficient for the gas phase, [-].
lnphi_l The natural logarithm of the fugacity coefficient for the liquid phase, [-].
more_stable_phase Checks the Gibbs energy of each possible phase, and returns ‘l’ if the
liquid-like phase is more stable, and ‘g’ if the vapor-like phase is more stable.
mpmath_volume_ratios Method to compare, as ratios, the volumes of the implemented cubic
solver versus those calculated using mpmath.
mpmath_volumes Method to calculate to a high precision the exact roots to the cubic equation,
using mpmath.
mpmath_volumes_float Method to calculate real roots of a cubic equation, using mpmath, but
returned as floats.
phi_g Fugacity coefficient for the gas phase, [Pa].
phi_l Fugacity coefficient for the liquid phase, [Pa].
pseudo_Pc Apply a linear mole-fraction mixing rule to compute the average critical pressure,
[Pa].
pseudo_Tc Apply a linear mole-fraction mixing rule to compute the average critical tempera-
ture, [K].
pseudo_a Apply a linear mole-fraction mixing rule to compute the average a coefficient, [-].
pseudo_omega Apply a linear mole-fraction mixing rule to compute the average omega, [-].
rho_g Gas molar density, [mol/m^3].
rho_l Liquid molar density, [mol/m^3].
sorted_volumes List of lexicographically-sorted molar volumes available from the root find-
ing algorithm used to solve the PT point.
state_specs Convenience method to return the two specified state specs (T, P, or V ) as a
dictionary.

Methods

Hvap(T) Method to calculate enthalpy of vaporization for a

pure fluid from an equation of state, without iteration.
PT_surface_special([Tmin, Tmax, Pmin, Pmax, Method to create a plot of the special curves of a pure
...]) fluid - vapor pressure, determinant zeros, pseudo crit-
ical point, and mechanical critical point.
P_PIP_transition(T[, low_P_limit]) Method to calculate the pressure which makes the
phase identification parameter exactly 1.
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P_discriminant_zero_g() Method to calculate the pressure which zero the dis-
criminant function of the general cubic eos, and is
likely to sit on a boundary between not having a
vapor-like volume; and having a vapor-like volume.
P_discriminant_zero_l() Method to calculate the pressure which zero the dis-
criminant function of the general cubic eos, and is
likely to sit on a boundary between not having a
liquid-like volume; and having a liquid-like volume.
P_discriminant_zeros() Method to calculate the pressures which zero the dis-
criminant function of the general cubic eos, at the cur-
rent temperature.
P_discriminant_zeros_analytical(T, b, delta, Method to calculate the pressures which zero the dis-
...) criminant function of the general cubic eos.
P_max_at_V(V) Dummy method.
Psat(T[, polish]) Generic method to calculate vapor pressure of a pure-
component equation of state for a specified T.
Psat_errors([Tmin, Tmax, pts, plot, show, ...]) Method to create a plot of vapor pressure and the rel-
ative error of its calculation vs.
T_discriminant_zero_g([T_guess]) Method to calculate the temperature which zeros the
discriminant function of the general cubic eos, and
is likely to sit on a boundary between not having a
vapor-like volume; and having a vapor-like volume.
T_discriminant_zero_l([T_guess]) Method to calculate the temperature which zeros the
discriminant function of the general cubic eos, and
is likely to sit on a boundary between not having a
liquid-like volume; and having a liquid-like volume.
T_max_at_V(V[, Pmax]) Method to calculate the maximum temperature the
EOS can create at a constant volume, if one exists;
returns None otherwise.
T_min_at_V(V[, Pmin]) Returns the minimum temperature for the EOS to
have the volume as specified.
Tsat(P[, polish]) Generic method to calculate the temperature for a
specified vapor pressure of the pure fluid.
V_g_sat(T) Method to calculate molar volume of the vapor phase
along the saturation line.
V_l_sat(T) Method to calculate molar volume of the liquid phase
along the saturation line.
Vs_mpmath() Method to calculate real roots of a cubic equation,
using mpmath.
a_alpha_and_derivatives(T[, full, quick, ...]) Method to calculate a_alpha and its first and second
derivatives for an EOS with the Van der Waals mixing
rules.
a_alpha_and_derivatives_pure(T) Dummy method to calculate 𝑎𝛼 and its first and sec-
ond derivatives.
a_alpha_for_Psat(T, Psat[, a_alpha_guess]) Method to calculate which value of 𝑎𝛼 is required for
a given T, Psat pair.
a_alpha_for_V(T, P, V) Method to calculate which value of 𝑎𝛼 is required for
a given T, P pair to match a specified V.
a_alpha_plot([Tmin, Tmax, pts, plot, show]) Method to create a plot of the 𝑎𝛼 parameter and its
first two derivatives.
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as_json() Method to create a JSON-friendly serialization of the
eos which can be stored, and reloaded later.
check_sufficient_inputs() Method to an exception if none of the pairs (T, P), (T,
V), or (P, V) are given.
d2G_dep_dninjs(Z) Calculates the molar departure Gibbs energy mole
number derivatives (where the mole fractions sum to
1).
d2G_dep_dzizjs(Z) Calculates the molar departure Gibbs energy second
composition derivative (where the mole fractions do
not sum to 1).
d2V_dninjs(Z) Calculates the molar volume second mole number
derivatives (where the mole fractions sum to 1).
d2V_dzizjs(Z) Calculates the molar volume second composition
derivative (where the mole fractions do not sum to
1).
d2lnphi_dninjs(Z) Calculates the mixture log fugacity coefficient sec-
ond mole number derivatives (where the mole frac-
tion sum to 1).
d2lnphi_dzizjs(Z) Calculates the mixture log fugacity coefficient second
mole fraction derivatives (where the mole fractions
do not sum to 1).
d2phi_sat_dT2(T[, polish]) Method to calculate the second temperature deriva-
tive of saturation fugacity coefficient of the com-
pound.
dG_dep_dns(Z) Calculates the molar departure Gibbs energy mole
number derivatives (where the mole fractions sum to
1).
dG_dep_dzs(Z) Calculates the molar departure Gibbs energy compo-
sition derivative (where the mole fractions do not sum
to 1).
dH_dep_dT_sat_g(T[, polish]) Method to calculate and return the temperature
derivative of saturation vapor excess enthalpy.
dH_dep_dT_sat_l(T[, polish]) Method to calculate and return the temperature
derivative of saturation liquid excess enthalpy.
dH_dep_dns(Z) Calculates the molar departure enthalpy mole num-
ber derivatives (where the mole fractions sum to 1).
dH_dep_dzs(Z) Calculates the molar departure enthalpy composition
derivative (where the mole fractions do not sum to 1).
dPsat_dT(T[, polish, also_Psat]) Generic method to calculate the temperature deriva-
tive of vapor pressure for a specified T.
dS_dep_dT_sat_g(T[, polish]) Method to calculate and return the temperature
derivative of saturation vapor excess entropy.
dS_dep_dT_sat_l(T[, polish]) Method to calculate and return the temperature
derivative of saturation liquid excess entropy.
dS_dep_dns(Z) Calculates the molar departure entropy mole number
derivatives (where the mole fractions sum to 1).
dS_dep_dzs(Z) Calculates the molar departure entropy composition
derivative (where the mole fractions do not sum to 1).
dV_dns(Z) Calculates the molar volume mole number deriva-
tives (where the mole fractions sum to 1).
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dV_dzs(Z) Calculates the molar volume composition derivative
(where the mole fractions do not sum to 1).
dZ_dns(Z) Calculates the compressibility mole number deriva-
tives (where the mole fractions sum to 1).
dZ_dzs(Z) Calculates the compressibility composition deriva-
tives (where the mole fractions do not sum to 1).
dfugacities_dns(phase) Generic formula for calculating the mole number
derivaitves of fugacities for each species in a mixture.
discriminant([T, P]) Method to compute the discriminant of the cubic vol-
ume solution with the current EOS parameters, op-
tionally at the same (assumed) T, and P or at different
ones, if values are specified.
dlnfugacities_dns(phase) Generic formula for calculating the mole number
derivaitves of log fugacities for each species in a mix-
ture.
dlnphi_dns(Z) Calculates the mixture log fugacity coefficient mole
number derivatives (where the mole fractions sum to
1).
dlnphi_dzs(Z) Calculates the mixture log fugacity coefficient mole
fraction derivatives (where the mole fractions do not
sum to 1).
dlnphis_dP(phase) Generic formula for calculating the pressure
derivaitve of log fugacity coefficients for each
species in a mixture.
dlnphis_dT(phase) Generic formula for calculating the temperature
derivaitve of log fugacity coefficients for each species
in a mixture.
dlnphis_dns(Z) Generic formula for calculating the mole number
derivaitves of log fugacity coefficients for each
species in a mixture.
dlnphis_dzs(Z) Generic formula for calculating the mole fraction
derivaitves of log fugacity coefficients for each
species in a mixture.
dnG_dep_dns(Z) Calculates the partial molar departure Gibbs energy.
dnH_dep_dns(Z) Calculates the partial molar departure enthalpy.
dnV_dns(Z) Calculates the partial molar volume of the specified
phase No specific formula is implemented for this
property - it is calculated from the molar volume
mole fraction derivative.
dnZ_dns(Z) Calculates the partial compressibility of the specified
phase No specific formula is implemented for this
property - it is calculated from the compressibility
mole fraction derivative.
dphi_sat_dT(T[, polish]) Method to calculate the temperature derivative of sat-
uration fugacity coefficient of the compound.
from_json(json_repr) Method to create a mixture cubic equation of state
from a JSON friendly serialization of another mixture
cubic equation of state.
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fugacities([only_l, only_g]) Helper method for calculating fugacity coefficients
for any phases present, using either the overall mole
fractions for both phases or using specified mole frac-
tions for each phase.
fugacity_coefficients(Z) Generic formula for calculating log fugacity coeffi-
cients for each species in a mixture.
mechanical_critical_point() Method to calculate the mechanical critical point of
a mixture of defined composition.
model_hash() Basic method to calculate a hash of the non-state
parts of the model This is useful for comparing to
models to determine if they are the same, i.e. in a
VLL flash it is important to know if both liquids have
the same model.
phi_sat(T[, polish]) Method to calculate the saturation fugacity coeffi-
cient of the compound.
pures() Helper method which returns a list of pure EOSs at
the same T and P and base EOS as the mixture.
resolve_full_alphas() Generic method to resolve the eos with fully calcu-
lated alpha derviatives.
saturation_prop_plot(prop[, Tmin, Tmax, ...]) Method to create a plot of a specified property of the
EOS along the (pure component) saturation line.
set_dnzs_derivatives_and_departures([n, x, Sets a number of mole number and/or composition
...]) partial derivatives of thermodynamic partial deriva-
tives.
set_from_PT(Vs[, only_l, only_g]) Counts the number of real volumes in Vs, and deter-
mines what to do.
set_properties_from_solution(T, P, V, b, ...) Sets all interesting properties which can be calculated
from an EOS alone.
solve([pure_a_alphas, only_l, only_g, ...]) First EOS-generic method; should be called by all
specific EOSs.
solve_T(P, V[, quick, solution]) Generic method to calculate T from a specified P and
V.
solve_missing_volumes() Generic method to ensure both volumes, if solutions
are physical, have calculated properties.
state_hash() Basic method to calculate a hash of the state of the
model and its model parameters.
subset(idxs, **state_specs) Method to construct a new GCEOSMIX that removes
all components not specified in the idxs argument.
to([zs, T, P, V, fugacities]) Method to construct a new GCEOSMIX object at two
of T, P or V with the specified composition.
to_PV(P, V) Method to construct a new GCEOSMIX object at the
spcified P and V with the current composition.
to_PV_zs(P, V, zs[, fugacities, only_l, only_g]) Method to construct a new GCEOSMIX instance at P,
V, and zs with the same parameters as the existing
object.
to_TP(T, P) Method to construct a new GCEOSMIX object at the
spcified T and P with the current composition.
to_TPV_pure(i[, T, P, V]) Helper method which returns a pure EOSs at the
specs (two of T, P and V ) and base EOS as the mix-
ture for a particular index.
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to_TP_zs(T, P, zs[, fugacities, only_l, only_g]) Method to construct a new GCEOSMIX instance at T,
P, and zs with the same parameters as the existing
object.
to_TP_zs_fast(T, P, zs[, only_l, only_g, ...]) Method to construct a new GCEOSMIX instance with
the same parameters as the existing object.
to_TV(T, V) Method to construct a new GCEOSMIX object at the
spcified T and V with the current composition.
to_mechanical_critical_point() Method to construct a new GCEOSMIX object at
the current object's properties and composition, but
which is at the mechanical critical point.
volume_error() Method to calculate the relative absolute error in the
calculated molar volumes.
volume_errors([Tmin, Tmax, Pmin, Pmax, pts, Method to create a plot of the relative absolute error
...]) in the cubic volume solution as compared to a higher-
precision calculation.
volume_solutions(T, P, b, delta, epsilon, ...) Halley's method based solver for cubic EOS volumes
based on the idea of initializing from a single liquid-
like guess which is solved precisely, deflating the cu-
bic analytically, solving the quadratic equation for the
next two volumes, and then performing two halley
steps on each of them to obtain the final solutions.
volume_solutions_full(T, P, b, delta, ...[, ...]) Newton-Raphson based solver for cubic EOS vol-
umes based on the idea of initializing from an ana-
lytical solver.
volume_solutions_mp(T, P, b, delta, epsilon, ...) Solution of this form of the cubic EOS in terms of vol-
umes, using the mpmath arbitrary precision library.

stabiliy_iteration_Michelsen

Psat(T, polish=False)
Generic method to calculate vapor pressure of a pure-component equation of state for a specified T. An
explicit solution is used unless polish is True.
The result of this function has no physical meaning for multicomponent mixtures, and does not represent
either a dew point or a bubble point!
Parameters
T [float] Temperature, [K]
polish [bool, optional] Whether to attempt to use a numerical solver to make the solution
more precise or not
Returns
Psat [float] Vapor pressure using the pure-component approach, [Pa]

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Notes

For multicomponent mixtures this may serve as a useful guess for the dew and the bubble pressure.
a_alpha_and_derivatives(T, full=True, quick=True, pure_a_alphas=True)
Method to calculate a_alpha and its first and second derivatives for an EOS with the Van der Waals mixing
rules. Uses the parent class’s interface to compute pure component values. Returns a_alpha, da_alpha_dT,
and d2a_alpha_dT2.
For use in solve_T this returns only a_alpha if full is False.
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗

√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
Parameters
T [float] Temperature, [K]
full [bool, optional] If False, calculates and returns only a_alpha
quick [bool, optional] Only the quick variant is implemented; it is little faster anyhow
pure_a_alphas [bool, optional] Whether or not to recalculate the a_alpha terms of pure com-
ponents (for the case of mixtures only) which stay the same as the composition changes (i.e
in a PT flash), [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K**2]

Notes

The exact expressions can be obtained with the following SymPy expression below, commented out for
brevity.

>>> from sympy import *

>>> kij, T = symbols('kij, T ')
>>> a_alpha_i, a_alpha_j = symbols('a_alpha_i, a_alpha_j', cls=Function)
>>> a_alpha_ij = (1-kij)*sqrt(a_alpha_i(T)*a_alpha_j(T))
>>> diff(a_alpha_ij, T)
>>> diff(a_alpha_ij, T, T)

property a_alpha_ijs
Calculate and return the matrix (𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 .
√︀

Returns
a_alpha_ijs [list[list[float]]] a_alpha terms for each component with every other component,
[J^2/mol^2/Pa]

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Notes

In an earlier implementation this matrix was stored each EOS solve; however, allocating that much memory
becomes quite expensive for large number of component cases and this is now calculated on-demand only.
d2G_dep_dninjs(Z)
Calculates the molar departure Gibbs energy mole number derivatives (where the mole fractions sum to 1).
No specific formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ 2 (︃(︂ )︃
𝜕 2 𝐺𝑑𝑒𝑝
)︂ )︂
𝜕 𝐺𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑗 𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖,𝑗̸=𝑘 𝜕𝑥𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖,𝑗̸=𝑘

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2G_dep_dninjs [float] Departure Gibbs energy second mole number derivatives, [J/mol^3]
d2G_dep_dzizjs(Z)
Calculates the molar departure Gibbs energy second composition derivative (where the mole fractions do
not sum to 1). Verified numerically. Useful in solving for gibbs minimization calculations or for solving
for the true critical point. Also forms the basis for the molar departure Gibbs energy mole second number
derivative.
(︂ 2 )︂
𝜕 𝐺𝑑𝑒𝑝
= run SymPy code to obtain - very long!
𝜕𝑥𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖,𝑗̸=𝑘

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2G_dep_dzizjs [float] Departure Gibbs free energy second composition derivatives,
[J/mol]

Notes

The derivation for the derivative is performed as follows using SymPy. The function source code is an
optimized variant created with the cse SymPy function, and hand optimized further.

>>> from sympy import *

>>> P, T, R, x1, x2 = symbols('P, T, R, x1, x2')
>>> a_alpha, delta, epsilon, V, b = symbols('a\ \\alpha, delta, epsilon, V, b',␣
˓→cls=Function)

>>> da_alpha_dT, d2a_alpha_dT2 = symbols('da_alpha_dT, d2a_alpha_dT2',␣

˓→cls=Function)

>>> S_dep = R*log(P*V(x1, x2)/(R*T)) + R*log(V(x1, x2)-b(x1, x2))+2*da_alpha_

˓→dT(x1, x2)*atanh((2*V(x1, x2)+delta(x1, x2))/sqrt(delta(x1, x2)**2-

˓→4*epsilon(x1, x2)))/sqrt(delta(x1, x2)**2-4*epsilon(x1, x2))-R*log(V(x1, x2))

>>> H_dep = P*V(x1, x2) - R*T + 2*atanh((2*V(x1, x2)+delta(x1, x2))/

˓→sqrt(delta(x1, x2)**2-4*epsilon(x1, x2)))*(da_alpha_dT(x1, x2)*T-a_alpha(x1,␣

˓→x2))/sqrt(delta(x1, x2)**2-4*epsilon(x1, x2))

>>> G_dep = simplify(H_dep - T*S_dep)

>>> diff(G_dep, x1, x2)

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d2V_dninjs(Z)
Calculates the molar volume second mole number derivatives (where the mole fractions sum to 1). No
specific formula is implemented for this property - it is calculated from the second mole fraction derivatives.
(︂ 2 (︃(︂ )︃
𝜕2𝑉
)︂ )︂
𝜕 𝑉
=𝑓
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗 𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2V_dninjs [float] Molar volume second mole number derivatives, [m^3/mol^3]
d2V_dzizjs(Z)
Calculates the molar volume second composition derivative (where the mole fractions do not sum to 1).
Verified numerically. Used in many other derivatives, and for the molar volume second mole number
derivative.
(︂ 2 )︂
𝜕 𝑉
= run SymPy code to obtain - very long!
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2V_dzizjs [float] Molar volume second composition derivatives, [m^3/mol]

Notes

The derivation for the derivative is performed as follows using SymPy. The function source code is an
optimized variant created with the cse SymPy function, and hand optimized further.

>>> from sympy import *

>>> P, T, R, x1, x2 = symbols('P, T, R, x1, x2')
>>> V, delta, epsilon, a_alpha, b = symbols('V, delta, epsilon, a\ \\alpha, b',␣
˓→cls=Function)

>>> CUBIC = R*T/(V(x1, x2) - b(x1, x2)) - a_alpha(x1, x2)/(V(x1, x2)*V(x1, x2)␣
˓→+ delta(x1, x2)*V(x1, x2) + epsilon(x1, x2)) - P

>>> solve(diff(CUBIC, x1, x2), Derivative(V(x1, x2), x1, x2))

property d2a_alpha_dT2_dns
Helper method for calculating the mole number derivatives of d2a_alpha_dT2. Note this is independent of
the phase.
(︂ 3 (︃(︂ )︃
𝜕 3 𝑎𝛼
)︂ )︂
𝜕 𝑎𝛼
=𝑓
𝜕𝑛𝑖 𝜕𝑇 2 𝑃,𝑛𝑖̸=𝑗 𝜕𝑧𝑖 𝜕𝑇 2 𝑃,𝑧𝑖̸=𝑗

Returns
d2a_alpha_dT2_dns [list[float]] Mole number derivative of d2a_alpha_dT2 of each com-
ponent, [kg*m^5/(mol^3*s^2*K^2)]

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Notes

This derivative is checked numerically.

property d2a_alpha_dT2_dzs
Helper method for calculating the mole number derivatives of d2a_alpha_dT2. Note this is independent of
the phase.
(︂ 3 )︂
𝜕 𝑎𝛼
= large expression
𝜕𝑧𝑖 𝜕𝑇 2 𝑃,𝑧𝑖̸=𝑗

Returns
d2a_alpha_dT2_dzs [list[float]] Composition derivative of d2a_alpha_dT2 of each compo-
nent, [kg*m^5/(mol^2*s^2*K^2)]

Notes

This derivative is checked numerically.

property d2a_alpha_dT2_ijs
Calculate and return the matrix of the second temperature derivatives of the alpha terms.
(︂ 2
√︀ (a𝛼i (𝑇 ) 𝑑𝑇
𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇 𝑑
a𝛼i (𝑇 )) (a𝛼i (𝑇 ) 𝑑𝑇
𝑑 𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )) 𝑑𝑇
𝑑
a
2 a𝛼 i (𝑇 ) a𝛼j (𝑇 ) (𝑘𝑖𝑗 − 1) 4 a𝛼 (𝑇 ) a𝛼 (𝑇 ) − 2 a𝛼j (𝑇 )
𝜕 (𝑎𝛼)𝑖𝑗 i j
=−
𝜕𝑇 2 a

Returns
d2a_alpha_dT2_ijs [list[list[float]]] Second temperature derivative of a_alpha terms for
each component with every other component, [J^2/mol^2/Pa/K^2]

Notes

In an earlier implementation this matrix was stored each EOS solve; however, allocating that much memory
becomes quite expensive for large number of component cases and this is now calculated on-demand only.
property d2a_alpha_dninjs
Helper method for calculating the second partial molar derivatives of a_alpha (hessian). Note this is inde-
pendent of the phase.
(︂ 2 )︂
𝜕 𝑎𝛼
= 2 [3(𝑎𝛼) + (𝑎𝛼)𝑖𝑗 − 2(term𝑖,𝑗 )]
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗
∑︁
term𝑖,𝑗 = 𝑧𝑘 ((𝑎𝛼)𝑖𝑘 + (𝑎𝛼)𝑗𝑘 )
𝑘
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
Returns
d2a_alpha_dninjs [list[float]] Second partial molar derivative of alpha of each component,
[kg*m^5/(mol^4*s^2)]

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Notes

This derivative is checked numerically.

property d2a_alpha_dzizjs
Helper method for calculating the second composition derivatives of a_alpha (hessian). Note this is inde-
pendent of the phase.
(︂ 2 )︂
𝜕 𝑎𝛼
√︁
= 2(1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2a_alpha_dzizjs [list[float]] Second composition derivative of alpha of each component,
[kg*m^5/(mol^2*s^2)]

Notes

This derivative is checked numerically.

property d2b_dninjs
Helper method for calculating the second partial mole number derivatives of b. Note this is independent of
the phase.

𝜕2𝑏
(︂ )︂
= 2𝑏 − 𝑏𝑖 − 𝑏𝑗
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑘

Returns
d2b_dninjs [list[list[float]]] Second Composition derivative of b of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2b_dzizjs
Helper method for calculating the second partial mole fraction derivatives of b. Note this is independent of
the phase.

𝜕2𝑏
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2b_dzizjs [list[list[float]]] Second mole fraction derivatives of b of each component,
[m^3/mol]

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Notes

This derivative is checked numerically.

d2lnphi_dninjs(Z)
Calculates the mixture log fugacity coefficient second mole number derivatives (where the mole fraction
sum to 1). No specific formula is implemented for this property - it is calculated from the second mole
fraction derivative of Gibbs free energy.
(︂ 2 (︃(︂ )︃
𝜕 2 𝐺𝑑𝑒𝑝
)︂ )︂
𝜕 ln 𝜑
𝑓
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑖,𝑗̸=𝑘 𝜕𝑥𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖,𝑗̸=𝑘

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2lnphi_dninjs [float] Mixture log fugacity coefficient second mole number derivatives, [-]
d2lnphi_dzizjs(Z)
Calculates the mixture log fugacity coefficient second mole fraction derivatives (where the mole fractions
do not sum to 1). No specific formula is implemented for this property - it is calculated from the second
mole fraction derivative of Gibbs free energy.
(︂ 2 (︃(︂ )︃
𝜕 2 𝐺𝑑𝑒𝑝
)︂ )︂
𝜕 ln 𝜑 1
=
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑖,𝑗̸=𝑘 𝑅𝑇 𝜕𝑥𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖,𝑗̸=𝑘

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
d2lnphi_dzizjs [float] Mixture log fugacity coefficient second mole fraction derivatives, [-]
property d3a_alpha_dninjnks
Helper method for calculating the third mole number derivatives of a_alpha. Note this is independent of
the phase.
(︃ )︃
𝜕 3 𝑎𝛼
(︂ )︂ ∑︁
= 4 −6(𝑎𝛼) − [(𝑎𝛼)𝑖,𝑗 + (𝑎𝛼)𝑖,𝑘 + (𝑎𝛼)𝑗,𝑘 ] + 3 𝑧𝑚 [(𝑎𝛼)𝑖,𝑚 + (𝑎𝛼)𝑗,𝑚 + (𝑎𝛼)𝑘,𝑚 ]
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘 𝑚

Returns
d3a_alpha_dninjnks [list[float]] Third mole number derivative of alpha of each component,
[kg*m^5/(mol^5*s^2)]

Notes

This derivative is checked numerically.

property d3a_alpha_dzizjzks
Helper method for calculating the third composition derivatives of a_alpha. Note this is independent of the
phase.

𝜕 3 𝑎𝛼
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

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Returns
d3a_alpha_dzizjzks [list[float]] Third composition derivative of alpha of each component,
[kg*m^5/(mol^2*s^2)]

Notes

This derivative is checked numerically.

property d3b_dninjnks
Helper method for calculating the third partial mole number derivatives of b. Note this is independent of
the phase.

𝜕3𝑏
(︂ )︂
= 2(−3𝑏 + 𝑏𝑖 + 𝑏𝑗 + 𝑏𝑘 )
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3b_dninjnks [list[list[list[float]]]] Third mole number derivative of b of each component,
[m^3/mol^4]

Notes

This derivative is checked numerically.

property d3b_dzizjzks
Helper method for calculating the third partial mole fraction derivatives of b. Note this is independent of
the phase.

𝜕3𝑏
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗,𝑘

Returns
d3b_dzizjzks [list[list[list[float]]]] Third mole fraction derivatives of b of each component,
[m^3/mol]

Notes

This derivative is checked numerically.

property d3delta_dzizjzks
Helper method for calculating the third composition derivatives of delta. Note this is independent of the
phase.

𝜕3𝛿
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dzizjzks [list[list[list[float]]]] Third composition derivative of epsilon of each com-
ponent, [m^6/mol^5]

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Notes

This derivative is checked numerically.

property d3epsilon_dzizjzks
Helper method for calculating the third composition derivatives of epsilon. Note this is independent of the
phase.

𝜕3𝜖
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d2epsilon_dzizjzks [list[list[list[float]]]] Composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

dG_dep_dns(Z)
Calculates the molar departure Gibbs energy mole number derivatives (where the mole fractions sum to 1).
No specific formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝐺𝑑𝑒𝑝 𝜕𝐺𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Apart from the ideal term, this is the formulation for chemical potential.
Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dG_dep_dns [float] Departure Gibbs energy mole number derivatives, [J/mol^2]
dG_dep_dzs(Z)
Calculates the molar departure Gibbs energy composition derivative (where the mole fractions do not sum
to 1). Verified numerically. Useful in solving for gibbs minimization calculations or for solving for the
true critical point. Also forms the basis for the molar departure Gibbs energy mole number derivative and
molar partial departure Gibbs energy.
(︂
𝑑 𝑑 √ 22𝑉 (𝑥)
(︀ )︀
𝑑
(︀ 𝑑
)︀ 2 −𝛿(𝑥) 𝛿(𝑥) + 2 𝜖(𝑥) a𝛼 (𝑥) atanh
𝑉 (𝑥) − 𝑑𝑥 𝑑𝑥 𝑑𝑥
(︂ )︂
𝜕𝐺𝑑𝑒𝑝 𝑑 𝑅𝑇 𝑑𝑥 𝑏(𝑥) 𝛿 (𝑥)−4𝜖(𝑥)
= 𝑃 𝑉 (𝑥) − − 3
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑑𝑥 𝑉 (𝑥) − 𝑏(𝑥) (𝛿 2 (𝑥) − 4𝜖(𝑥)) 2

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dG_dep_dzs [float] Departure Gibbs free energy composition derivatives, [J/mol]

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Notes

The derivation for the derivative is performed as follows using SymPy. The function source code is an
optimized variant created with the cse SymPy function, and hand optimized further.

>>> from sympy import *

>>> P, T, R, x = symbols('P, T, R, x')
>>> a_alpha, a, delta, epsilon, V, b, da_alpha_dT = symbols('a\ \\alpha, a,␣
˓→delta, epsilon, V, b, da_alpha_dT', cls=Function)

>>> S_dep = R*log(P*V(x)/(R*T)) + R*log(V(x)-b(x))+2*da_alpha_

˓→dT(x)*atanh((2*V(x)+delta(x))/sqrt(delta(x)**2-4*epsilon(x)))/

˓→sqrt(delta(x)**2-4*epsilon(x))-R*log(V(x))

>>> H_dep = P*V(x) - R*T + 2*atanh((2*V(x)+delta(x))/sqrt(delta(x)**2-

˓→4*epsilon(x)))*(da_alpha_dT(x)*T-a_alpha(x))/sqrt(delta(x)**2-4*epsilon(x))

>>> G_dep = simplify(H_dep - T*S_dep)

>>> diff(G_dep, x)
P*Derivative(V(x), x) - R*T*(Derivative(V(x), x) - Derivative(b(x), x))/(V(x) -␣
˓→b(x)) - 2*(-delta(x)*Derivative(delta(x), x) + 2*Derivative(epsilon(x), x))*a␣

˓→\alpha(x)*atanh(2*V(x)/sqrt(delta(x)**2 - 4*epsilon(x)) + delta(x)/

˓→sqrt(delta(x)**2 - 4*epsilon(x)))/(delta(x)**2 - 4*epsilon(x))**(3/2) -␣

˓→2*atanh(2*V(x)/sqrt(delta(x)**2 - 4*epsilon(x)) + delta(x)/sqrt(delta(x)**2 -␣

˓→4*epsilon(x)))*Derivative(a \alpha(x), x)/sqrt(delta(x)**2 - 4*epsilon(x)) -␣

˓→2*(2*(-delta(x)*Derivative(delta(x), x) + 2*Derivative(epsilon(x), x))*V(x)/

˓→(delta(x)**2 - 4*epsilon(x))**(3/2) + (-delta(x)*Derivative(delta(x), x) +␣

˓→2*Derivative(epsilon(x), x))*delta(x)/(delta(x)**2 - 4*epsilon(x))**(3/2) +␣

˓→2*Derivative(V(x), x)/sqrt(delta(x)**2 - 4*epsilon(x)) + Derivative(delta(x),␣

˓→x)/sqrt(delta(x)**2 - 4*epsilon(x)))*a \alpha(x)/((1 - (2*V(x)/

˓→sqrt(delta(x)**2 - 4*epsilon(x)) + delta(x)/sqrt(delta(x)**2 -␣

˓→4*epsilon(x)))**2)*sqrt(delta(x)**2 - 4*epsilon(x)))

dH_dep_dns(Z)
Calculates the molar departure enthalpy mole number derivatives (where the mole fractions sum to 1). No
specific formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝐻𝑑𝑒𝑝 𝜕𝐻𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dH_dep_dns [float] Departure enthalpy mole number derivatives, [J/mol^2]
dH_dep_dzs(Z)
Calculates the molar departure enthalpy composition derivative (where the mole fractions do not sum to
1). Verified numerically. Useful in solving for enthalpy specifications in newton-type methods, and forms
the basis for the molar departure enthalpy mole number derivative and molar partial departure enthalpy.
(︂ )︂
𝜖(𝑥) atanh √2𝑉2(𝑥)+𝛿(𝑥)
(︀ 𝜕 )︀ (︀ 𝑑 𝑑
)︀ (︀
(︂ )︂ 2 𝑇 𝜕𝑇 a𝛼 (𝑇, 𝑥) − a𝛼 (𝑥) −𝛿(𝑥) 𝑑𝑥 𝛿(𝑥) + 2 𝑑𝑥 2 𝑇
𝜕𝐻𝑑𝑒𝑝 𝑑 𝛿 (𝑥)−4𝜖(𝑥)
= 𝑃 𝑉 (𝑥) + 3 +
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑑𝑥 2
(𝛿 (𝑥) − 4𝜖(𝑥)) 2

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]

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Returns
dH_dep_dzs [float] Departure enthalpy composition derivatives, [J/mol]

Notes

The derivation for the derivative is performed as follows using SymPy. The function source code is an
optimized variant created with the cse SymPy function, and hand optimized further.

>>> from sympy import *

>>> P, T, V, R, b, a, delta, epsilon, x = symbols('P, T, V, R, b, a, delta,␣
˓→epsilon, x')

>>> V, delta, epsilon, a_alpha, b = symbols('V, delta, epsilon, a_alpha, b',␣

˓→cls=Function)

>>> H_dep = (P*V(x) - R*T + 2/sqrt(delta(x)**2 - 4*epsilon(x))*(T*Derivative(a_

˓→alpha(T, x), T)

... - a_alpha(x))*atanh((2*V(x)+delta(x))/sqrt(delta(x)**2-4*epsilon(x))))
>>> diff(H_dep, x)
P*Derivative(V(x), x) + 2*(T*Derivative(a \alpha(T, x), T) - a \alpha(x))*(-
˓→delta(x)*Derivative(delta(x), x) + 2*Derivative(epsilon(x), x))*atanh((2*V(x)␣

˓→+ delta(x))/sqrt(delta(x)**2 - 4*epsilon(x)))/(delta(x)**2 -␣

˓→4*epsilon(x))**(3/2) + 2*(T*Derivative(a \alpha(T, x), T) - a \alpha(x))*((-

˓→delta(x)*Derivative(delta(x), x) + 2*Derivative(epsilon(x), x))*(2*V(x) +␣

˓→delta(x))/(delta(x)**2 - 4*epsilon(x))**(3/2) + (2*Derivative(V(x), x) +␣

˓→Derivative(delta(x), x))/sqrt(delta(x)**2 - 4*epsilon(x)))/((-(2*V(x) +␣

˓→delta(x))**2/(delta(x)**2 - 4*epsilon(x)) + 1)*sqrt(delta(x)**2 -␣

˓→4*epsilon(x))) + 2*(T*Derivative(a \alpha(T, x), T, x) - Derivative(a \

˓→alpha(x), x))*atanh((2*V(x) + delta(x))/sqrt(delta(x)**2 - 4*epsilon(x)))/

˓→sqrt(delta(x)**2 - 4*epsilon(x))

dS_dep_dns(Z)
Calculates the molar departure entropy mole number derivatives (where the mole fractions sum to 1). No
specific formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑆𝑑𝑒𝑝 𝜕𝑆𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dS_dep_dns [float] Departure entropy mole number derivatives, [J/mol^2/K]
dS_dep_dzs(Z)
Calculates the molar departure entropy composition derivative (where the mole fractions do not sum to 1).
Verified numerically. Useful in solving for entropy specifications in newton-type methods, and forms the
basis for the molar departure entropy mole number derivative and molar partial departure entropy.
(︂ )︂ (︃(︂ )︂ (︂ )︂ )︃
𝜕𝑆𝑑𝑒𝑝 1 𝜕𝐻𝑑𝑒𝑝 𝜕𝐺𝑑𝑒𝑝
= −
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑇 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]

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Returns
dS_dep_dzs [float] Departure entropy composition derivatives, [J/mol/K]
dV_dns(Z)
Calculates the molar volume mole number derivatives (where the mole fractions sum to 1). No specific
formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑉 𝜕𝑉
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dV_dns [float] Molar volume mole number derivatives, [m^3/mol^2]
dV_dzs(Z)
Calculates the molar volume composition derivative (where the mole fractions do not sum to 1). Verified
numerically. Used in many other derivatives, and for the molar volume mole number derivative and partial
molar volume calculation.
(︀ )︀3 𝑑 2 (︀ )︀2 𝑑
−𝑅𝑇 𝑉 2 (𝑥) + 𝑉 (𝑥)𝛿(𝑥) + 𝜖(𝑥) 𝑑𝑥 𝑏(𝑥) + (𝑉 (𝑥) − 𝑏(𝑥)) 𝑉 2 (𝑥) + 𝑉 (𝑥)𝛿(𝑥) + 𝜖(𝑥) 𝑑𝑥
(︂ )︂
𝜕𝑉 a𝛼 (𝑥)
= 3
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 2
−𝑅𝑇 (𝑉 (𝑥) + 𝑉 (𝑥)𝛿(𝑥) + 𝜖(𝑥)) +
Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dV_dzs [float] Molar volume composition derivatives, [m^3/mol]

Notes

The derivation for the derivative is performed as follows using SymPy. The function source code is an
optimized variant created with the cse SymPy function, and hand optimized further.

>>> from sympy import *

>>> P, T, R, x = symbols('P, T, R, x')
>>> V, delta, epsilon, a_alpha, b = symbols('V, delta, epsilon, a\ \\alpha, b',␣
˓→cls=Function)

>>> CUBIC = R*T/(V(x) - b(x)) - a_alpha(x)/(V(x)*V(x) + delta(x)*V(x) +␣

˓→epsilon(x)) - P

>>> solve(diff(CUBIC, x), Derivative(V(x), x))

[(-R*T*(V(x)**2 + V(x)*delta(x) + epsilon(x))**3*Derivative(b(x), x) + (V(x) -␣
˓→b(x))**2*(V(x)**2 + V(x)*delta(x) + epsilon(x))**2*Derivative(a \alpha(x), x)␣

˓→- (V(x) - b(x))**2*V(x)**3*a \alpha(x)*Derivative(delta(x), x) - (V(x) -␣

˓→b(x))**2*V(x)**2*a \alpha(x)*delta(x)*Derivative(delta(x), x) - (V(x) -␣

˓→b(x))**2*V(x)**2*a \alpha(x)*Derivative(epsilon(x), x) - (V(x) -␣

˓→b(x))**2*V(x)*a \alpha(x)*delta(x)*Derivative(epsilon(x), x) - (V(x) -␣

˓→b(x))**2*V(x)*a \alpha(x)*epsilon(x)*Derivative(delta(x), x) - (V(x) -␣

˓→b(x))**2*a \alpha(x)*epsilon(x)*Derivative(epsilon(x), x))/(-R*T*(V(x)**2 +␣

˓→V(x)*delta(x) + epsilon(x))**3 + 2*(V(x) - b(x))**2*V(x)**3*a \alpha(x) +␣

˓→3*(V(x) - b(x))**2*V(x)**2*a \alpha(x)*delta(x) + (V(x) - b(x))**2*V(x)*a \

˓→alpha(x)*delta(x)**2 + 2*(V(x) - b(x))**2*V(x)*a \alpha(x)*epsilon(x) + (V(x)␣

˓→- b(x))**2*a \alpha(x)*delta(x)*epsilon(x))]

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dZ_dns(Z)
Calculates the compressibility mole number derivatives (where the mole fractions sum to 1). No specific
formula is implemented for this property - it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑍 𝜕𝑍
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dZ_dns [float] Compressibility number derivatives, [1/mol]
dZ_dzs(Z)
Calculates the compressibility composition derivatives (where the mole fractions do not sum to 1). No
specific formula is implemented for this property - it is calculated from the composition derivative of molar
volume, which does have its formula implemented.
(︂ )︂ (︂ )︂
𝜕𝑍 𝑃 𝜕𝑉
=
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑅𝑇 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dZ_dzs [float] Compressibility composition derivative, [-]
property da_alpha_dT_dns
Helper method for calculating the mole number derivatives of da_alpha_dT. Note this is independent of
the phase.
⎡ ⎤
(︂ 2 )︂
𝜕 𝑎𝛼 ∑︁ 𝜕(𝑎𝛼)𝑖 𝜕(𝑎𝛼) 𝑗 −0.5 𝜕𝑎𝛼
= 2⎣ −𝑧𝑗 (𝑘𝑖𝑗 − 1)(𝑎𝛼)𝑖 (𝑎𝛼)𝑗 ((𝑎𝛼)𝑖 (𝑎𝛼)𝑗 ) − ⎦
𝜕𝑛𝑖 𝜕𝑇 𝑃,𝑛𝑖̸=𝑗 𝑗
𝜕𝑇 𝜕𝑇 𝜕𝑇

Returns
da_alpha_dT_dns [list[float]] Composition derivative of da_alpha_dT of each component,
[kg*m^5/(mol^3*s^2*K)]

Notes

This derivative is checked numerically.

property da_alpha_dT_dzs
Helper method for calculating the composition derivatives of da_alpha_dT. Note this is independent of the
phase.
(︂ 2 )︂
𝜕 𝑎𝛼 ∑︁ 𝜕(𝑎𝛼)𝑖 𝜕(𝑎𝛼)𝑗 −0.5
=2 −𝑧𝑗 (𝑘𝑖𝑗 − 1)(𝑎𝛼)𝑖 (𝑎𝛼)𝑗 ((𝑎𝛼)𝑖 (𝑎𝛼)𝑗 )
𝜕𝑥𝑖 𝜕𝑇 𝑃,𝑥𝑖̸=𝑗 𝑗
𝜕𝑇 𝜕𝑇

Returns
da_alpha_dT_dzs [list[float]] Composition derivative of da_alpha_dT of each component,
[kg*m^5/(mol^2*s^2*K)]

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Notes

This derivative is checked numerically.

property da_alpha_dT_ijs
Calculate and return the matrix for the temperature derivatives of the alpha terms.
𝑑 𝑑
(︁ )︁
√︀ a𝛼i (𝑇 ) 𝑑𝑇 a𝛼j (𝑇 ) a𝛼 (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )
𝜕(𝑎𝛼)𝑖𝑗 a𝛼 i (𝑇 ) a𝛼j (𝑇 ) (1 − 𝑘 𝑖𝑗 ) 2 + j 2
=
𝜕𝑇 a𝛼i (𝑇 ) a𝛼j (𝑇 )

Returns
da_alpha_dT_ijs [list[list[float]]] First temperature derivative of a_alpha terms for each
component with every other component, [J^2/mol^2/Pa/K]

Notes

In an earlier implementation this matrix was stored each EOS solve; however, allocating that much memory
becomes quite expensive for large number of component cases and this is now calculated on-demand only.
property da_alpha_dns
Helper method for calculating the mole number derivatives of a_alpha. Note this is independent of the
phase.
(︂ )︂
𝜕𝑎𝛼 ∑︁ √︁
= 2(−𝑎𝛼 + 𝑧𝑗 (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 )
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝑗

Returns
da_alpha_dns [list[float]] Mole number derivative of alpha of each component,
[kg*m^5/(mol^3*s^2)]

Notes

This derivative is checked numerically.

property da_alpha_dzs
Helper method for calculating the composition derivatives of a_alpha. Note this is independent of the
phase.
(︂ )︂
𝜕𝑎𝛼 ∑︁ √︁
=2· 𝑧𝑗 (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑗

Returns
da_alpha_dzs [list[float]] Composition derivative of alpha of each component,
[kg*m^5/(mol^2*s^2)]

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Notes

This derivative is checked numerically.

property db_dns
Helper method for calculating the mole number derivatives of b. Note this is independent of the phase.
(︂ )︂
𝜕𝑏
= 𝑏𝑖 − 𝑏
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
db_dns [list[float]] Composition derivative of b of each component, [m^3/mol^2]

Notes

This derivative is checked numerically.

property db_dzs
Helper method for calculating the composition derivatives of b. Note this is independent of the phase.
(︂ )︂
𝜕𝑏
= 𝑏𝑖
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
db_dzs [list[float]] Composition derivative of b of each component, [m^3/mol]

Notes

This derivative is checked numerically.

dfugacities_dns(phase)
Generic formula for calculating the mole number derivaitves of fugacities for each species in a mixture.
Verified numerically. Applicable to all cubic equations of state which can be cast in the form used here.
(︂ )︂
𝜕𝑓𝑖
𝜕𝑛𝑖 𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dfugacities_dns [list[list[float]]] Mole number derivatives of fugacities for each species, [-]
dlnfugacities_dns(phase)
Generic formula for calculating the mole number derivaitves of log fugacities for each species in a mixture.
Verified numerically. Applicable to all cubic equations of state which can be cast in the form used here.
(︂ )︂
𝜕 ln 𝑓𝑖
𝜕𝑛𝑖 𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns

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dlnfugacities_dns [list[list[float]]] Mole number derivatives of log fugacities for each

species, [-]
dlnphi_dns(Z)
Calculates the mixture log fugacity coefficient mole number derivatives (where the mole fractions sum to
1). No specific formula is implemented for this property - it is calculated from the mole fraction derivative
of Gibbs free energy.
(︂ )︂ (︃(︂ )︂ )︃
𝜕 ln 𝜑 𝜕𝐺𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

This property can be converted into a partial molar property to obtain the individual fugacity coefficients.
Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dlnphi_dns [float] Mixture log fugacity coefficient mole number derivatives, [1/mol]
dlnphi_dzs(Z)
Calculates the mixture log fugacity coefficient mole fraction derivatives (where the mole fractions do not
sum to 1). No specific formula is implemented for this property - it is calculated from the mole fraction
derivative of Gibbs free energy.
(︂ )︂ (︃(︂ )︂ )︃
𝜕 ln 𝜑 1 𝜕𝐺𝑑𝑒𝑝
=
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗 𝑅𝑇 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dlnphi_dzs [float] Mixture log fugacity coefficient mole fraction derivatives, [-]
dlnphis_dP(phase)
Generic formula for calculating the pressure derivaitve of log fugacity coefficients for each species in a
mixture. Verified numerically. Applicable to all cubic equations of state which can be cast in the form used
here.
Normally this routine is slower than EOS-specific ones, as it does not make assumptions that certain pa-
rameters are zero or equal to other parameters.
(︂ )︂ (︂ 2 )︂
𝜕 ln 𝜑𝑖 𝐺𝑑𝑒𝑝 𝜕 ln 𝜑
= +
𝜕𝑃 𝑇,𝑛𝑗̸=𝑖 𝜕𝑃 𝑇,𝑛 𝜕𝑃 𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dP [float] Pressure derivatives of log fugacity coefficient for each species, [1/Pa]

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Notes

This expression for the partial derivative of the mixture lnphi with respect to pressure and mole number
can be derived as follows; to convert to the partial molar lnphi pressure and temperature derivative, add
::math::frac{G_{dep}/(RT)}{partial P}_{T, n}.

>>> from sympy import *

>>> P, T, R, n = symbols('P, T, R, n')
>>> a_alpha, a, delta, epsilon, V, b, da_alpha_dT, d2a_alpha_dT2 = symbols('a_
˓→alpha, a, delta, epsilon, V, b, da_alpha_dT, d2a_alpha_dT2', cls=Function)

>>> S_dep = R*log(P*V(n, P)/(R*T)) + R*log(V(n, P)-b(n))+2*da_alpha_dT(n,␣

˓→T)*atanh((2*V(n, P)+delta(n))/sqrt(delta(n)**2-4*epsilon(n)))/

˓→sqrt(delta(n)**2-4*epsilon(n))-R*log(V(n, P))

>>> H_dep = P*V(n, P) - R*T + 2*atanh((2*V(n, P)+delta(n))/sqrt(delta(n)**2-

˓→4*epsilon(n)))*(da_alpha_dT(n, T)*T-a_alpha(n, T))/sqrt(delta(n)**2-

˓→4*epsilon(n))

>>> G_dep = H_dep - T*S_dep

>>> lnphi = simplify(G_dep/(R*T))
>>> diff(diff(lnphi, P), n)
P*Derivative(V(n, P), P, n)/(R*T) + Derivative(V(n, P), P, n)/V(n, P) -␣
˓→Derivative(V(n, P), P)*Derivative(V(n, P), n)/V(n, P)**2 - Derivative(V(n, P),

˓→ P, n)/(V(n, P) - b(n)) - (-Derivative(V(n, P), n) + Derivative(b(n),␣

˓→n))*Derivative(V(n, P), P)/(V(n, P) - b(n))**2 + Derivative(V(n, P), n)/(R*T)␣

˓→- 4*(-2*delta(n)*Derivative(delta(n), n) + 4*Derivative(epsilon(n), n))*a_

˓→alpha(n, T)*Derivative(V(n, P), P)/(R*T*(1 - (2*V(n, P)/sqrt(delta(n)**2 -␣

˓→4*epsilon(n)) + delta(n)/sqrt(delta(n)**2 - 4*epsilon(n)))**2)*(delta(n)**2 -␣

˓→4*epsilon(n))**2) - 4*a_alpha(n, T)*Derivative(V(n, P), P, n)/(R*T*(1 -␣

˓→(2*V(n, P)/sqrt(delta(n)**2 - 4*epsilon(n)) + delta(n)/sqrt(delta(n)**2 -␣

˓→4*epsilon(n)))**2)*(delta(n)**2 - 4*epsilon(n))) - 4*Derivative(V(n, P),␣

˓→P)*Derivative(a_alpha(n, T), n)/(R*T*(1 - (2*V(n, P)/sqrt(delta(n)**2 -␣

˓→4*epsilon(n)) + delta(n)/sqrt(delta(n)**2 - 4*epsilon(n)))**2)*(delta(n)**2 -␣

˓→4*epsilon(n))) - 4*(2*V(n, P)/sqrt(delta(n)**2 - 4*epsilon(n)) + delta(n)/

˓→sqrt(delta(n)**2 - 4*epsilon(n)))*(4*(-delta(n)*Derivative(delta(n), n) +␣

˓→2*Derivative(epsilon(n), n))*V(n, P)/(delta(n)**2 - 4*epsilon(n))**(3/2) +␣

˓→2*(-delta(n)*Derivative(delta(n), n) + 2*Derivative(epsilon(n), n))*delta(n)/

˓→(delta(n)**2 - 4*epsilon(n))**(3/2) + 4*Derivative(V(n, P), n)/

˓→sqrt(delta(n)**2 - 4*epsilon(n)) + 2*Derivative(delta(n), n)/sqrt(delta(n)**2␣

˓→- 4*epsilon(n)))*a_alpha(n, T)*Derivative(V(n, P), P)/(R*T*(1 - (2*V(n, P)/

˓→sqrt(delta(n)**2 - 4*epsilon(n)) + delta(n)/sqrt(delta(n)**2 -␣

˓→4*epsilon(n)))**2)**2*(delta(n)**2 - 4*epsilon(n))) + R*T*(P*Derivative(V(n,␣

˓→P), P)/(R*T) + V(n, P)/(R*T))*Derivative(V(n, P), n)/(P*V(n, P)**2) -␣

˓→R*T*(P*Derivative(V(n, P), P, n)/(R*T) + Derivative(V(n, P), n)/(R*T))/(P*V(n,

˓→ P))

dlnphis_dT(phase)
Generic formula for calculating the temperature derivaitve of log fugacity coefficients for each species in
a mixture. Verified numerically. Applicable to all cubic equations of state which can be cast in the form
used here.
Normally this routine is slower than EOS-specific ones, as it does not make assumptions that certain pa-
rameters are zero or equal to other parameters.
𝐺𝑑𝑒𝑝
𝜕 2 ln 𝜑
(︂ )︂ (︂ )︂
𝜕 ln 𝜑𝑖 𝑅𝑇
= +
𝜕𝑇 𝑃,𝑛𝑗̸=𝑖 𝜕𝑇 𝑃,𝑛 𝜕𝑇 𝜕𝑛𝑖 𝑃,𝑛𝑗̸=𝑖

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Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dT [float] Temperature derivatives of log fugacity coefficient for each species, [1/K]

Notes

This expression for the partial derivative of the mixture lnphi with respect to pressure and mole number
can be derived as follows; to convert to the partial molar lnphi pressure and temperature derivative, add
::math::frac{G_{dep}/(RT)}{partial T}_{P, n}.

>>> from sympy import *

>>> P, T, R, n = symbols('P, T, R, n')
>>> a_alpha, a, delta, epsilon, V, b, da_alpha_dT, d2a_alpha_dT2 = symbols('a_
˓→alpha, a, delta, epsilon, V, b, da_alpha_dT, d2a_alpha_dT2', cls=Function)

>>> S_dep = R*log(P*V(n, T)/(R*T)) + R*log(V(n, T)-b(n))+2*da_alpha_dT(n,␣

˓→T)*atanh((2*V(n, T)+delta(n))/sqrt(delta(n)**2-4*epsilon(n)))/

˓→sqrt(delta(n)**2-4*epsilon(n))-R*log(V(n, T))

>>> H_dep = P*V(n, T) - R*T + 2*atanh((2*V(n, T)+delta(n))/sqrt(delta(n)**2-

˓→4*epsilon(n)))*(da_alpha_dT(n, T)*T-a_alpha(n, T))/sqrt(delta(n)**2-

˓→4*epsilon(n))

>>> G_dep = H_dep - T*S_dep

>>> lnphi = simplify(G_dep/(R*T))
>>> diff(diff(lnphi, T), n)

dlnphis_dns(Z)
Generic formula for calculating the mole number derivaitves of log fugacity coefficients for each species
in a mixture. Verified numerically. Applicable to all cubic equations of state which can be cast in the form
used here.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑛𝑖 𝑃,𝑛𝑗̸=𝑖

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dlnphis_dns [list[list[float]]] Mole number derivatives of log fugacity coefficient for each
species, [-]
dlnphis_dzs(Z)
Generic formula for calculating the mole fraction derivaitves of log fugacity coefficients for each species
in a mixture. Verified numerically. Applicable to all cubic equations of state which can be cast in the form
used here.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑧𝑖 𝑃,𝑧𝑗̸=𝑖

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns

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dlnphis_dzs [list[list[float]]] Mole fraction derivatives of log fugacity coefficient for each
species (such that the mole fractions do not sum to 1), [-]
dnG_dep_dns(Z)
Calculates the partial molar departure Gibbs energy. No specific formula is implemented for this property
- it is calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑛𝐺𝑑𝑒𝑝 𝜕𝐺𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dnG_dep_dns [float] Partial molar departure Gibbs energy of the phase, [J/mol]
dnH_dep_dns(Z)
Calculates the partial molar departure enthalpy. No specific formula is implemented for this property - it is
calculated from the mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑛𝐻𝑑𝑒𝑝 𝜕𝐻𝑑𝑒𝑝
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dnH_dep_dns [float] Partial molar departure enthalpies of the phase, [J/mol]
dnV_dns(Z)
Calculates the partial molar volume of the specified phase No specific formula is implemented for this
property - it is calculated from the molar volume mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑛𝑉 𝜕𝑉
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dnV_dns [float] Partial molar volume of the mixture of the specified phase, [m^3/mol]
dnZ_dns(Z)
Calculates the partial compressibility of the specified phase No specific formula is implemented for this
property - it is calculated from the compressibility mole fraction derivative.
(︂ )︂ (︃(︂ )︂ )︃
𝜕𝑛𝑍 𝜕𝑍
=𝑓
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dnZ_dns [float] Partial compressibility of the mixture of the specified phase, [-]

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property dna_alpha_dT_dns
Helper method for calculating the mole number derivatives of da_alpha_dT. Note this is independent of
the phase.
⎡ ⎤
(︂ 2 )︂
𝜕 𝑛𝑎𝛼 ∑︁ 𝜕(𝑎𝛼)𝑖 𝜕(𝑎𝛼)𝑗 −0.5 𝜕𝑎𝛼 ⎦
= 2⎣ −𝑧𝑗 (𝑘𝑖𝑗 − 1)(𝑎𝛼)𝑖 (𝑎𝛼)𝑗 ((𝑎𝛼)𝑖 (𝑎𝛼)𝑗 ) − 0.5
𝜕𝑛𝑖 𝜕𝑇 𝑃,𝑛𝑖̸=𝑗 𝑗
𝜕𝑇 𝜕𝑇 𝜕𝑇

Returns
dna_alpha_dT_dns [list[float]] Composition derivative of da_alpha_dT of each compo-
nent, [kg*m^5/(mol^2*s^2*K)]

Notes

This derivative is checked numerically.

property dna_alpha_dns
Helper method for calculating the partial molar derivatives of a_alpha. Note this is independent of the
phase.
(︂ )︂
𝜕𝑎𝛼 ∑︁ √︁
= 2(−0.5𝑎𝛼 + 𝑧𝑗 (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 )
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝑗

Returns
dna_alpha_dns [list[float]] Partial molar derivative of alpha of each component,
[kg*m^5/(mol^2*s^2)]

Notes

This derivative is checked numerically.

property dnb_dns
Helper method for calculating the partial molar derivative of b. Note this is independent of the phase.
(︂ )︂
𝜕𝑛 · 𝑏
= 𝑏𝑖
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
dnb_dns [list[float]] Partial molar derivative of b of each component, [m^3/mol]

Notes

This derivative is checked numerically.

classmethod from_json(json_repr)
Method to create a mixture cubic equation of state from a JSON friendly serialization of another mixture
cubic equation of state.
Parameters
json_repr [dict] Json representation, [-]
Returns
eos_mix [GCEOSMIX] Newly created object from the json serialization, [-]

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Notes

It is important that the input string be in the same format as that created by GCEOS.as_json.

Examples

>>> import pickle

>>> eos = PRSV2MIX(Tcs=[507.6], Pcs=[3025000], omegas=[0.2975], zs=[1], T=299.,␣
˓→P=1E6, kappa1s=[0.05104], kappa2s=[0.8634], kappa3s=[0.460])

>>> json_stuff = pickle.dumps(eos.as_json())

>>> new_eos = GCEOSMIX.from_json(pickle.loads(json_stuff))
>>> assert new_eos == eos

fugacities(only_l=False, only_g=False)
Helper method for calculating fugacity coefficients for any phases present, using either the overall mole
fractions for both phases or using specified mole fractions for each phase.
Requires fugacity_coefficients to be implemented by each subclassing EOS.
In addition to setting fugacities_l and/or fugacities_g, this also sets the fugacity coefficients phis_l and/or
phis_g.

𝑓ˆ𝑔
𝜑ˆ𝑔𝑖 = 𝑖
𝑦𝑖 𝑃

𝑓ˆ𝑙
𝜑ˆ𝑙𝑖 = 𝑖
𝑥𝑖 𝑃
Note that in a flash calculation, each phase requires their own EOS object.
Parameters
only_l [bool] When true, if there is a liquid and a vapor root, only the liquid root (and prop-
erties) will be set.
only_g [bool] When true, if there is a liquid and a vapor root, only the vapor root (and prop-
erties) will be set.

Notes

It is helpful to check that fugacity_coefficients has been implemented correctly using the following
expression, from [1].
[︂ ]︂
𝜕(𝑛 ln 𝜑)
ln 𝜑ˆ𝑖 =
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑗 ,𝑉𝑡

For reference, several expressions for fugacity of a component are as follows, shown in [1] and [2].
∫︁ 𝑃 (︃ ˆ )︃
𝑉𝑖 1
ln 𝜑ˆ𝑖 = − 𝑑𝑃
0 𝑅𝑇 𝑃
∫︁ ∞ [︂ ]︂
1 𝜕𝑃 1
ln 𝜑ˆ𝑖 = − 𝑑𝑉 − ln 𝑍
𝑉 𝑅𝑇 𝜕𝑛𝑖 𝑉

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References

[1], [2]
fugacity_coefficients(Z)
Generic formula for calculating log fugacity coefficients for each species in a mixture. Verified numerically.
Applicable to all cubic equations of state which can be cast in the form used here. Normally this routine is
slower than EOS-specific ones, as it does not make assumptions that certain parameters are zero or equal
to other parameters.
(︂ )︂ (︂ )︂
𝜕𝑛 ln 𝜑 𝜕 ln 𝜑
= ln 𝜑𝑖 = ln 𝜑 + 𝑛
𝜕𝑛𝑖 𝑛𝑘̸=𝑖 𝜕𝑛𝑖 𝑛𝑘̸=𝑖
(︂ )︂ (︃(︂ )︂ )︃
𝜕 ln 𝜑 1 𝜕𝐺𝑑𝑒𝑝
=
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗 𝑅𝑇 𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
log_phis [float] Log fugacity coefficient for each species, [-]
kwargs_linear = ()
Tuple of 1D arguments used by the specific EOS in addition to the conventional ones.
kwargs_square = ('kijs',)
Tuple of 2D arguments used by the specific EOS.
mechanical_critical_point()
Method to calculate the mechanical critical point of a mixture of defined composition.
The mechanical critical point is where:

𝜕𝑃 𝜕2𝑃
|𝑇 = |𝑇 = 0
𝜕𝜌 𝜕𝜌2
Returns
T [float] Mechanical critical temperature, [K]
P [float] Mechanical critical temperature, [Pa]

Notes

One useful application of the mechanical critical temperature is that the phase identification approach of
Venkatarathnam is valid only up to it.
Note that the equation of state, when solved at these conditions, will have fairly large (1e-3 - 1e-6) results
for the derivatives; but they are the minimum. This is just from floating point precision.
It can also be checked looking at the calculated molar volumes - all three (available with sorted_volumes)
will be very close (1e-5 difference in practice), again differing because of floating point error.
The algorithm here is a custom implementation, using Newton-Raphson’s method with the initial guesses
described in [1] (mole-weighted critical pressure average, critical temperature average using a quadratic
mixing rule). Normally ~4 iterations are needed to solve the system. It is relatively fast, as only one
evaluation of a_alpha and da_alpha_dT are needed per call to function and its jacobian.

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References

[1], [2]
mix_kwargs_to_pure = {}
multicomponent = True
All inherited classes of GCEOSMIX are multicomponent.
nonstate_constants = ('N', 'cmps', 'Tcs', 'Pcs', 'omegas', 'kijs', 'kwargs', 'ais',
'bs')
property pseudo_Pc
Apply a linear mole-fraction mixing rule to compute the average critical pressure, [Pa].

Examples

>>> base = RKMIX(T=150.0, P=4e6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.pseudo_Pc
3878000.0

property pseudo_Tc
Apply a linear mole-fraction mixing rule to compute the average critical temperature, [K].

Examples

>>> base = RKMIX(T=150.0, P=4e6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.pseudo_Tc
151.9

property pseudo_a
Apply a linear mole-fraction mixing rule to compute the average a coefficient, [-].

Examples

>>> base = RKMIX(T=150.0, P=4e6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.pseudo_a
0.17634464184

property pseudo_omega
Apply a linear mole-fraction mixing rule to compute the average omega, [-].

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Examples

>>> base = RKMIX(T=150.0, P=4e6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.pseudo_omega
0.0284

pures()
Helper method which returns a list of pure EOSs at the same T and P and base EOS as the mixture.
Returns
eos_pures [list[eos]] A list of pure-species EOSs at the same T and P as the system, [-]

Notes

This is useful for i.e. comparing mixture fugacities with the Lewis-Randall rule or when using an activity
coefficient model which require pure component fugacities.
scalar = True
Whether the model is implemented using pure-Python lists of floats, or numpy arrays of float64.
set_dnzs_derivatives_and_departures(n=True, x=True, only_l=False, only_g=False)
Sets a number of mole number and/or composition partial derivatives of thermodynamic partial derivatives.
The list of properties set is as follows, with all properties suffixed with ‘_l’ or ‘_g’
if n is True: d2P_dTdns, d2P_dVdns, d2V_dTdns, d2V_dPdns, d2T_dVdns, d2T_dPdns, d3P_dT2dns,
d3P_dV2dns, d3V_dT2dns, d3V_dP2dns, d3T_dV2dns, d3T_dP2dns, d3V_dPdTdns, d3P_dTdVdns,
d3T_dPdVdns, dV_dep_dns, dG_dep_dns, dH_dep_dns, dU_dep_dns, dS_dep_dns, dA_dep_dns
if x is True: d2P_dTdzs, d2P_dVdzs, d2V_dTdzs, d2V_dPdzs, d2T_dVdzs, d2T_dPdzs, d3P_dT2dzs,
d3P_dV2dzs, d3V_dT2dzs, d3V_dP2dzs, d3T_dV2dzs, d3T_dP2dzs, d3V_dPdTdzs, d3P_dTdVdzs,
d3T_dPdVdzs, dV_dep_dzs, dG_dep_dzs, dH_dep_dzs, dU_dep_dzs, dS_dep_dzs, dA_dep_dzs
Parameters
n [bool, optional] Whether or not to set the mole number derivatives (sums up to one), [-]
x [bool, optional] Whether or not to set the composition derivatives (does not sum up to one),
[-]
only_l [bool, optional] Whether or not to set only the liquid-like phase properties (if there
are two phases), [-]
only_g [bool, optional] Whether or not to set only the gas-like phase properties (if there are
two phases), [-]
solve_T(P, V, quick=True, solution=None)
Generic method to calculate T from a specified P and V. Provides SciPy’s newton solver, and it-
erates to solve the general equation for P, recalculating a_alpha as a function of temperature using
a_alpha_and_derivatives each iteration.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
quick [bool, optional] Unimplemented, although it may be possible to derive explicit expres-
sions as done for many pure-component EOS

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solution [str or None, optional] ‘l’ or ‘g’ to specify a liquid of vapor solution (if one exists);
if None, will select a solution more likely to be real (closer to STP, attempting to avoid
temperatures like 60000 K or 0.0001 K).
Returns
T [float] Temperature, [K]
stabiliy_iteration_Michelsen(T, P, zs, Ks_initial=None, maxiter=20, xtol=1e-12, liq=True)

subset(idxs, **state_specs)
Method to construct a new GCEOSMIX that removes all components not specified in the idxs argument.
Parameters
idxs [list[int] or Slice] Indexes of components that should be included, [-]
Returns
subset_eos [GCEOSMIX] Multicomponent GCEOSMIX at the same specified specs but with a
composition normalized to 1 and with fewer components, [-]
state_specs [float] Keyword arguments which can be any of T, P, V, zs; zs is optional, as are
(T, P, V ), but if any of (T, P, V ) are specified, a second one is required as well, [various]

Notes

Subclassing equations of state require their kwargs_linear and kwargs_square attributes to be correct
for this to work. Tcs, Pcs, and omegas are always assumed to be used.

Examples

>>> kijs = [[0.0, 0.00076, 0.00171], [0.00076, 0.0, 0.00061], [0.00171, 0.00061,
˓→ 0.0]]

>>> PR3 = PRMIX(Tcs=[469.7, 507.4, 540.3], zs=[0.8168, 0.1501, 0.0331],␣

˓→omegas=[0.249, 0.305, 0.349], Pcs=[3.369E6, 3.012E6, 2.736E6], T=322.29,␣

˓→P=101325.0, kijs=kijs)

>>> PR3.subset([1,2])
PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349],␣
˓→kijs=[[0.0, 0.00061], [0.00061, 0.0]], zs=[0.8193231441048036, 0.

˓→1806768558951965], T=322.29, P=101325.0)

>>> PR3.subset([1,2], T=500.0, P=1e5, zs=[.2, .8])

PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349],␣
˓→kijs=[[0.0, 0.00061], [0.00061, 0.0]], zs=[0.2, 0.8], T=500.0, P=100000.0)

>>> PR3.subset([1,2], zs=[.2, .8])

PRMIX(Tcs=[507.4, 540.3], Pcs=[3012000.0, 2736000.0], omegas=[0.305, 0.349],␣
˓→kijs=[[0.0, 0.00061], [0.00061, 0.0]], zs=[0.2, 0.8], T=322.29, P=101325.0)

to(zs=None, T=None, P=None, V=None, fugacities=True)

Method to construct a new GCEOSMIX object at two of T, P or V with the specified composition. In the
event the specs match those of the current object, it will be returned unchanged.
Parameters
zs [list[float], optional] Mole fractions of EOS, [-]
T [float or None, optional] Temperature, [K]

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P [float or None, optional] Pressure, [Pa]

V [float or None, optional] Molar volume, [m^3/mol]
fugacities [bool] Whether or not to calculate fugacities, [-]
Returns
obj [GCEOSMIX] Pure component GCEOSMIX at the two specified specs, [-]

Notes

Constructs the object with parameters Tcs, Pcs, omegas, and kwargs.

Examples

>>> base = PRMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.to(T=300.0, P=1e9).state_specs

{'T': 300.0, 'P': 1000000000.0}
>>> base.to(T=300.0, V=1.0).state_specs
{'T': 300.0, 'V': 1.0}
>>> base.to(P=1e5, V=1.0).state_specs
{'P': 100000.0, 'V': 1.0}

to_PV(P, V )
Method to construct a new GCEOSMIX object at the spcified P and V with the current composition. In the
event the P and V match the current object’s P and V, it will be returned unchanged.
Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
Returns
obj [GCEOSMIX] Pure component GCEOSMIX at specified P and V, [-]

Notes

Constructs the object with parameters Tcs, Pcs, omegas, and kwargs.

Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> new = base.to_PV(P=1000000.0, V=1.0)

>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'P': 1000000.0, 'V': 1.0})

to_PV_zs(P, V, zs, fugacities=True, only_l=False, only_g=False)

Method to construct a new GCEOSMIX instance at P, V, and zs with the same parameters as the existing
object. Optionally, only one set of phase properties can be solved for, increasing speed. The fugacities
calculation can be be skipped by by setting fugacities to False.

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Parameters
P [float] Pressure, [Pa]
V [float] Molar volume, [m^3/mol]
zs [list[float]] Mole fractions of each component, [-]
fugacities [bool] Whether or not to calculate and set the fugacities of each component, [-]
only_l [bool] When true, if there is a liquid and a vapor root, only the liquid root (and prop-
erties) will be set.
only_g [bool] When true, if there is a liquid and a vapor root, only the vapor root (and prop-
erties) will be set.
Returns
eos [GCEOSMIX] Multicomponent GCEOSMIX at the specified conditions [-]

Notes

A check for whether or not P, V, and zs are the same as the existing instance is performed; if it is, the
existing object is returned.

Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.to_PV_zs(V=0.004162, P=1e5, zs=[.1, 0.9])

RKMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011],␣
˓→kijs=[[0.0, 0.0], [0.0, 0.0]], zs=[0.1, 0.9], P=100000.0, V=0.004162)

to_TP(T, P)
Method to construct a new GCEOSMIX object at the spcified T and P with the current composition. In the
event the T and P match the current object’s T and P, it will be returned unchanged.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
Returns
obj [GCEOSMIX] Pure component GCEOSMIX at specified T and P, [-]

Notes

Constructs the object with parameters Tcs, Pcs, omegas, and kwargs.

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Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> new = base.to_TP(T=10.0, P=2000.0)

>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'T': 10.0, 'P': 2000.0})

to_TPV_pure(i, T=None, P=None, V=None)

Helper method which returns a pure EOSs at the specs (two of T, P and V ) and base EOS as the mixture
for a particular index.
Parameters
i [int] Index of specified compound, [-]
T [float or None, optional] Specified temperature, [K]
P [float or None, optional] Specified pressure, [Pa]
V [float or None, optional] Specified volume, [m^3/mol]
Returns
eos_pure [eos] A pure-species EOSs at the two specified T, P, and V for component i, [-]
to_TP_zs(T, P, zs, fugacities=True, only_l=False, only_g=False)
Method to construct a new GCEOSMIX instance at T, P, and zs with the same parameters as the existing
object. Optionally, only one set of phase properties can be solved for, increasing speed. The fugacities
calculation can be be skipped by by setting fugacities to False.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
zs [list[float]] Mole fractions of each component, [-]
fugacities [bool] Whether or not to calculate and set the fugacities of each component, [-]
only_l [bool] When true, if there is a liquid and a vapor root, only the liquid root (and prop-
erties) will be set.
only_g [bool] When true, if there is a liquid and a vapor root, only the vapor root (and prop-
erties) will be set.
Returns
eos [GCEOSMIX] Multicomponent GCEOSMIX at the specified conditions [-]

Notes

A check for whether or not T, P, and zs are the same as the existing instance is performed; if it is, the existing
object is returned.

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Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.to_TP_zs(T=300, P=1e5, zs=[.1, 0.9])

RKMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011],␣
˓→kijs=[[0.0, 0.0], [0.0, 0.0]], zs=[0.1, 0.9], T=300, P=100000.0)

to_TP_zs_fast(T, P, zs, only_l=False, only_g=False, full_alphas=True)

Method to construct a new GCEOSMIX instance with the same parameters as the existing object. If both
instances are at the same temperature, a_alphas and da_alpha_dTs and d2a_alpha_dT2s are shared between
the instances. It is always assumed the new object has a differet composition. Optionally, only one set
of phase properties can be solved for, increasing speed. Additionally, if full_alphas is set to False no
temperature derivatives of a_alpha will be computed. Those derivatives are not needed in the context of a
PT or PVF flash.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
zs [list[float]] Mole fractions of each component, [-]
only_l [bool] When true, if there is a liquid and a vapor root, only the liquid root (and prop-
erties) will be set.
only_g [bool] When true, if there is a liquid and a vapor root, only the vapor root (and prop-
erties) will be set.
Returns
eos [GCEOSMIX] Multicomponent GCEOSMIX at the specified conditions [-]

Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.to_TP_zs_fast(T=300, P=1e5, zs=base.zs)

RKMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011],␣
˓→kijs=[[0.0, 0.0], [0.0, 0.0]], zs=[0.6, 0.4], T=300, P=100000.0)

to_TV(T, V )
Method to construct a new GCEOSMIX object at the spcified T and V with the current composition. In the
event the T and V match the current object’s T and V, it will be returned unchanged.
Parameters
T [float] Temperature, [K]
V [float] Molar volume, [m^3/mol]
Returns
obj [GCEOSMIX] Pure component GCEOSMIX at specified T and V, [-]

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Notes

Constructs the object with parameters Tcs, Pcs, omegas, and kwargs.

Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> new = base.to_TV(T=1000000.0, V=1.0)

>>> base.state_specs, new.state_specs
({'T': 500.0, 'P': 1000000.0}, {'T': 1000000.0, 'V': 1.0})

to_mechanical_critical_point()
Method to construct a new GCEOSMIX object at the current object’s properties and composition, but which
is at the mechanical critical point.
Returns
obj [GCEOSMIX] Pure component GCEOSMIX at mechanical critical point [-]

Examples

>>> base = RKMIX(T=500.0, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.6, 0.4])

>>> base.to_mechanical_critical_point()
RKMIX(Tcs=[126.1, 190.6], Pcs=[3394000.0, 4604000.0], omegas=[0.04, 0.011],␣
˓→kijs=[[0.0, 0.0], [0.0, 0.0]], zs=[0.6, 0.4], T=151.861, P=3908737.9)

translated = False
Whether or not the model implements volume translation.

7.8.2 Peng-Robinson Family EOSs

Standard Peng Robinson

class thermo.eos_mix.PRMIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, fugacities=True,
only_l=False, only_g=False)
Bases: thermo.eos_mix.GCEOSMIX, thermo.eos.PR
Class for solving the Peng-Robinson [1] [2] cubic equation of state for a mixture of any number of compounds.
Subclasses PR. Solves the EOS on initialization and calculates fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

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𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2
√︀

𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = PRMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.

˓→04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(3.6257362939e-05, 0.00070066592313)
>>> eos.fugacities_l, eos.fugacities_g
([793860.83821, 73468.552253], [436530.92470, 358114.63827])

Attributes

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d2delta_dninjs Helper method for calculating the second mole number derivatives (hessian)
of delta.
d2delta_dzizjs Helper method for calculating the second composition derivatives (hessian)
of delta.
d2epsilon_dninjs Helper method for calculating the second mole number derivatives (hes-
sian) of epsilon.
d2epsilon_dzizjs Helper method for calculating the second composition derivatives (hes-
sian) of epsilon.
d3a_alpha_dT3 Method to calculate approximately the third temperature derivative of a_alpha
for the PR EOS.
d3delta_dninjnks Helper method for calculating the third partial mole number derivatives of
delta.
d3epsilon_dninjnks Helper method for calculating the third partial mole number derivatives
of epsilon.
ddelta_dns Helper method for calculating the mole number derivatives of delta.
ddelta_dzs Helper method for calculating the composition derivatives of delta.
depsilon_dns Helper method for calculating the mole number derivatives of epsilon.
depsilon_dzs Helper method for calculating the composition derivatives of epsilon.

Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the PR EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the PR EOS.
d3a_alpha_dT3_vectorized(T) Method to calculate the third temperature derivative
of pure-component a_alphas for the PR EOS.
dlnphis_dP(phase) Generic formula for calculating the pressure
derivaitve of log fugacity coefficients for each
species in a mixture for the Peng-Robinson EOS.
dlnphis_dT(phase) Formula for calculating the temperature derivaitve of
log fugacity coefficients for each species in a mixture
for the Peng-Robinson equation of state.
dlnphis_dzs(Z) Calculate and return the mole fraction derivaitves of
log fugacity coefficients for each species in a mixture.
eos_pure alias of thermo.eos.PR
fugacity_coefficients(Z) Literature formula for calculating fugacity coeffi-
cients for each species in a mixture.

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the PR EOS.
This vectorized implementation is added for extra speed.
)︂2
𝑇 0.5
(︂ (︂ )︂
𝑎𝛼 = 𝑎 𝜅 − 0.5 + 1 + 1
𝑇𝑐
𝑇 0.5
(︂ (︂ )︂ )︂
𝑑𝑎𝛼 1.0𝑎𝜅
= − 0.5 0.5 𝜅 − 0.5 + 1 + 1
𝑑𝑇 𝑇 𝑇𝑐 𝑇𝑐

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𝑑2 𝑎𝛼
(︂ (︂ (︂ 0.5 )︂ )︂ )︂
1 𝑇 𝜅
= 0.5𝑎𝜅 − 𝜅 − 1 − 1 +
𝑑𝑇 2 𝑇 1.5 𝑇 𝑐0.5 𝑇 𝑐0.5 𝑇 1.0 𝑇 𝑐1.0
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the PR EOS. This vectorized implementation is added
for extra speed.
)︂2
𝑇 0.5
(︂ (︂ )︂
𝑎𝛼 = 𝑎 𝜅 − 0.5 + 1 + 1
𝑇𝑐

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
property d2delta_dninjs
Helper method for calculating the second mole number derivatives (hessian) of delta. Note this is indepen-
dent of the phase.

𝜕2𝛿
(︂ )︂
= 4𝑏 − 2𝑏𝑖 − 2𝑏𝑗
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2delta_dninjs [list[list[float]]] Second mole number derivative of delta of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2delta_dzizjs
Helper method for calculating the second composition derivatives (hessian) of delta. Note this is indepen-
dent of the phase.
(︂ 2 )︂
𝜕 𝛿
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2delta_dzizjs [list[float]] Second Composition derivative of delta of each component,
[m^3/mol]

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Notes

This derivative is checked numerically.

property d2epsilon_dninjs
Helper method for calculating the second mole number derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.
(︂ 2 )︂
𝜕 𝜖
= −2𝑏(2𝑏 − 𝑏𝑖 − 𝑏𝑗 ) − 2(𝑏 − 𝑏𝑖 )(𝑏 − 𝑏𝑗 )
𝜕𝑛𝑖 𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2epsilon_dninjs [list[list[float]]] Second mole number derivative of epsilon of each com-
ponent, [m^6/mol^4]

Notes

This derivative is checked numerically.

property d2epsilon_dzizjs
Helper method for calculating the second composition derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.

𝜕2𝜖
(︂ )︂
= 2𝑏𝑖 𝑏𝑗
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2epsilon_dzizjs [list[list[float]]] Second composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

property d3a_alpha_dT3
Method to calculate approximately the third temperature derivative of a_alpha for the PR EOS. A rigorous
calculation has not been implemented.
Parameters
T [float] Temperature, [K]
Returns
d3a_alpha_dT3 [float] Third temperature derivative 𝑎𝛼, [J^2/mol^2/Pa/K^3]
d3a_alpha_dT3_vectorized(T )
Method to calculate the third temperature derivative of pure-component a_alphas for the PR EOS. This
vectorized implementation is added for extra speed.
Parameters
T [float] Temperature, [K]
Returns
d3a_alpha_dT3s [list[float]] Third temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^3]

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property d3delta_dninjnks
Helper method for calculating the third partial mole number derivatives of delta. Note this is independent
of the phase.

𝜕3𝛿
(︂ )︂
= 4(−3𝑏 + 𝑏𝑖 + 𝑏𝑗 + 𝑏𝑘 )
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dninjnks [list[list[list[float]]]] Third mole number derivative of delta of each com-
ponent, [m^3/mol^4]

Notes

This derivative is checked numerically.

property d3epsilon_dninjnks
Helper method for calculating the third partial mole number derivatives of epsilon. Note this is independent
of the phase.

𝜕3𝜖
(︂ )︂
= 24𝑏2 − 12𝑏(𝑏𝑖 + 𝑏𝑗 + 𝑏𝑘 ) + 4(𝑏𝑖 𝑏𝑗 + 𝑏𝑖 𝑏𝑘 + 𝑏𝑗 𝑏𝑘 )
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3epsilon_dninjnks [list[list[list[float]]]] Third mole number derivative of epsilon of each
component, [m^6/mol^5]

Notes

This derivative is checked numerically.

property ddelta_dns
Helper method for calculating the mole number derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
= 2(𝑏𝑖 − 𝑏)
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
ddelta_dns [list[float]] Mole number derivative of delta of each component, [m^3/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dzs
Helper method for calculating the composition derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
= 2𝑏𝑖
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
ddelta_dzs [list[float]] Composition derivative of delta of each component, [m^3/mol]

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Notes

This derivative is checked numerically.

property depsilon_dns
Helper method for calculating the mole number derivatives of epsilon. Note this is independent of the
phase.
(︂ )︂
𝜕𝜖
= 2𝑏(𝑏 − 𝑏𝑖 )
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
depsilon_dns [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^3]

Notes

This derivative is checked numerically.

property depsilon_dzs
Helper method for calculating the composition derivatives of epsilon. Note this is independent of the phase.
(︂ )︂
𝜕𝜖
= −2𝑏𝑖 · 𝑏
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
depsilon_dzs [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^2]

Notes

This derivative is checked numerically.

dlnphis_dP(phase)
Generic formula for calculating the pressure derivaitve of log fugacity coefficients for each species in a
mixture for the Peng-Robinson EOS. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑃 𝑇,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dP [float] Pressure derivatives of log fugacity coefficient for each species, [1/Pa]

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Notes

This expression was derived using SymPy and optimized with the cse technique.
dlnphis_dT(phase)
Formula for calculating the temperature derivaitve of log fugacity coefficients for each species in a mixture
for the Peng-Robinson equation of state. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑇 𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dT [float] Temperature derivatives of log fugacity coefficient for each species, [1/K]

Notes

This expression was derived using SymPy and optimized with the cse technique.
dlnphis_dzs(Z)
Calculate and return the mole fraction derivaitves of log fugacity coefficients for each species in a mixture.
This formula is specific to the Peng-Robinson equation of state.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑧𝑖 𝑃,𝑧𝑗̸=𝑖

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
dlnphis_dzs [list[list[float]]] Mole fraction derivatives of log fugacity coefficient for each
species (such that the mole fractions do not sum to 1), [-]

Notes

This formula is from [1] but is validated to match the generic implementation.

References

[1]

Examples

>>> kijs = [[0, 0.00076, 0.00171], [0.00076, 0, 0.00061], [0.00171, 0.00061, 0]]
>>> eos = PRMIX(Tcs=[469.7, 507.4, 540.3], zs=[0.8168, 0.1501, 0.0331],␣
˓→omegas=[0.249, 0.305, 0.349], Pcs=[3.369E6, 3.012E6, 2.736E6], T=322.29,␣

˓→P=101325, kijs=kijs)

>>> eos.dlnphis_dzs(eos.Z_l)
[[0.009938069276, 0.0151503498382, 0.018297235797], [-0.038517738793, -0.
˓→05958926042, -0.068438990795], [-0.07057106923, -0.10363920720, -0.

˓→14116283024]]
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eos_pure
alias of thermo.eos.PR
fugacity_coefficients(Z)
Literature formula for calculating fugacity coefficients for each species in a mixture. Verified numerically.
Applicable to most derivatives of the Peng-Robinson equation of state as well. Called by fugacities on
initialization, or by a solver routine which is performing a flash calculation.
[︃ ]︃ [︃ √ ]︃
ˆ 𝐵𝑖 𝐴 𝐵𝑖 2 ∑︁ 𝑍 + (1 + 2)𝐵
ln 𝜑𝑖 = (𝑍 − 1) − ln(𝑍 − 𝐵) + √ − 𝑦𝑖 (𝑎𝛼)𝑖𝑗 ln √
𝐵 2 2𝐵 𝐵 𝑎𝛼 𝑖 𝑍 − ( 2 − 1)𝐵

(𝑎𝛼)𝑃
𝐴=
𝑅2 𝑇 2
𝑏𝑃
𝐵=
𝑅𝑇
Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
log_phis [float] Log fugacity coefficient for each species, [-]

Peng Robinson (1978)

class thermo.eos_mix.PR78MIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, fugacities=True,
only_l=False, only_g=False)
Bases: thermo.eos_mix.PRMIX
Class for solving the Peng-Robinson cubic equation of state for a mixture of any number of compounds according
to the 1978 variant. Subclasses PR. Solves the EOS on initialization and calculates fugacities for all components
in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2
√︀

𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2 if 𝜔𝑖 ≤ 0.491

𝜅𝑖 = 0.379642 + 1.48503𝜔𝑖 − 0.164423𝜔𝑖2 + 0.016666𝜔𝑖3 if 𝜔𝑖 > 0.491

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Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

This variant is recommended over the original.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa, with modified acentric factors to show the difference
between PRMIX

>>> eos = PR78MIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.6, 0.7], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(3.2396438915e-05, 0.00050433802024)
>>> eos.fugacities_l, eos.fugacities_g
([833048.45119, 6160.9088153], [460717.27767, 279598.90103])

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Methods

eos_pure alias of thermo.eos.PR78

eos_pure
alias of thermo.eos.PR78

Peng Robinson Stryjek-Vera

class thermo.eos_mix.PRSVMIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, kappa1s=None,
fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.PRMIX, thermo.eos.PRSV
Class for solving the Peng-Robinson-Stryjek-Vera equations of state for a mixture as given in [1]. Subclasses
PRMIX and PRSV. Solves the EOS on initialization and calculates fugacities for all components in all phases.
Inherits the method of calculating fugacity coefficients from PRMIX. Two of T, P, and V are needed to solve the
EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2
√︀

0.5
𝜅𝑖 = 𝜅0,𝑖 + 𝜅1,𝑖 (1 + 𝑇𝑟,𝑖 )(0.7 − 𝑇𝑟,𝑖 )

𝜅0,𝑖 = 0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]

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kappa1s [list[float], optional] Fit parameter; available in [1] for over 90 compounds,
SRKMIXTranslated[-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

[1] recommends that kappa1 be set to 0 for Tr > 0.7. This is not done by default; the class boolean kappa1_Tr_limit
may be set to True and the problem re-solved with that specified if desired. kappa1_Tr_limit is not supported for
P-V inputs.
For P-V initializations, a numerical solver is used to find T.
[2] and [3] are two more resources documenting the PRSV EOS. [4] lists kappa values for 69 additional com-
pounds. See also PRSV2MIX. Note that tabulated kappa values should be used with the critical parameters used
in their fits. Both [1] and [4] only considered vapor pressure in fitting the parameter.

References

[1], [2], [3], [4]

Examples

P-T initialization, two-phase, nitrogen and methane

>>> eos = PRSVMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.phase, eos.V_l, eos.H_dep_l, eos.S_dep_l

('l/g', 3.6235536165e-05, -6349.0055583, -49.1240502472)

Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the PRSV
EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the PRSV EOS.
eos_pure alias of thermo.eos.PRSV

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the PRSV EOS.
This vectorized implementation is added for extra speed.
(︃(︃ (︃√︂ )︃ (︂ )︂)︃ (︃ √︂ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝛼 = 𝑎 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐 𝑇 𝑐 10 𝑇𝑐

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Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the PRSV EOS. This vectorized implementation is
added for extra speed.
(︃(︃ (︃√︂ )︃ (︂ )︂)︃ (︃ √︂ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝛼 = 𝑎 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐 𝑇 𝑐 10 𝑇𝑐

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
eos_pure
alias of thermo.eos.PRSV

Peng Robinson Stryjek-Vera 2

class thermo.eos_mix.PRSV2MIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, kappa1s=None,
kappa2s=None, kappa3s=None, fugacities=True, only_l=False,
only_g=False)
Bases: thermo.eos_mix.PRMIX, thermo.eos.PRSV2
Class for solving the Peng-Robinson-Stryjek-Vera 2 equations of state for a Mixture as given in [1]. Subclasses
PRMIX and PRSV2 <thermo.eos.PRSV2>. Solves the EOS on initialization and calculates fugacities for all com-
ponents in all phases.
Inherits the method of calculating fugacity coefficients from PRMIX. Two of T, P, and V are needed to solve the
EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖

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𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2
√︀

0.5 0.5
𝜅𝑖 = 𝜅0,𝑖 + [𝜅1,𝑖 + 𝜅2,𝑖 (𝜅3,𝑖 − 𝑇𝑟,𝑖 )(1 − 𝑇𝑟,𝑖 )](1 + 𝑇𝑟,𝑖 )(0.7 − 𝑇𝑟,𝑖 )

𝜅0,𝑖 = 0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
kappa1s [list[float], optional] Fit parameter; available in [1] for over 90 compounds, [-]
kappa2s [list[float], optional] Fit parameter; available in [1] for over 90 compounds, [-]
kappa3s [list[float], optional] Fit parameter; available in [1] for over 90 compounds, [-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

Note that tabulated kappa values should be used with the critical parameters used in their fits. [1] considered
only vapor pressure in fitting the parameter.

References

[1]

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Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = PRSV2MIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(3.6235536165e-05, 0.00070024238654)
>>> eos.fugacities_l, eos.fugacities_g
([794057.58318, 72851.22327], [436553.65618, 357878.11066])

Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the PRSV2
EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the PRSV2 EOS.
eos_pure alias of thermo.eos.PRSV2

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the PRSV2
EOS. This vectorized implementation is added for extra speed.
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the PRSV2 EOS. This vectorized implementation is
added for extra speed.
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

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Examples

>>> eos = PRSV2MIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.a_alphas_vectorized(300)
[0.0860568595, 0.20174345803]

eos_pure
alias of thermo.eos.PRSV2

Peng Robinson Twu (1995)

class thermo.eos_mix.TWUPRMIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, fugacities=True,
only_l=False, only_g=False)
Bases: thermo.eos_alpha_functions.TwuPR95_a_alpha, thermo.eos_mix.PRMIX
Class for solving the Twu [1] variant of the Peng-Robinson cubic equation of state for a mixture. Solves the EOS
on initialization and calculates fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 − 𝑏 𝑣(𝑣 + 𝑏) + 𝑏(𝑣 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
(0) (1) (0)
𝛼𝑖 = 𝛼𝑖 + 𝜔𝑖 (𝛼𝑖 − 𝛼𝑖 )

𝛼(0 or 1) = 𝑇𝑟,𝑖
𝑁 (𝑀 −1) 𝑁𝑀
exp[𝐿(1 − 𝑇𝑟,𝑖 )]
For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:
L0, M0, N0 = 0.401219, 4.963070, -0.2;
L1, M1, N1 = 0.024955, 1.248089, -8.
Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]

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zs [float] Overall mole fractions of all species, [-]

kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T. Claimed to be more accurate than the PR, PR78 and
PRSV equations.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = TWUPRMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(3.624571041e-05, 0.0007004401318)
>>> eos.fugacities_l, eos.fugacities_g
([792155.022163, 73305.88829], [436468.967764, 358049.2495573])

Methods

eos_pure alias of thermo.eos.TWUPR

eos_pure
alias of thermo.eos.TWUPR

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Peng Robinson Translated

class thermo.eos_mix.PRMIXTranslated(Tcs, Pcs, omegas, zs, kijs=None, cs=None, T=None, P=None,

V=None, fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.PRMIX
Class for solving the Peng-Robinson [1] [2] translated cubic equation of state for a mixture of any number of
compounds. Solves the EOS on initialization and calculates fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2
√︀

𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters; always zero in the original implementa-
tion, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

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Notes

For P-V initializations, a numerical solver is used to find T.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = PRMIXTranslated(T=115, P=1E6, cs=[-4.4e-6, -4.35e-6], Tcs=[126.1, 190.6],␣

˓→Pcs=[33.94E5, 46.04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],[0.03,

˓→0]])

>>> eos.V_l, eos.V_g

(3.9079056337e-05, 0.00060231393016)
>>> eos.fugacities_l, eos.fugacities_g
([442838.8615, 108854.48589], [184396.972, 565531.7709])

Attributes
d2delta_dninjs Helper method for calculating the second mole number derivatives (hessian)
of delta.
d2delta_dzizjs Helper method for calculating the second composition derivatives (hessian)
of delta.
d2epsilon_dninjs Helper method for calculating the second mole number derivatives (hes-
sian) of epsilon.
d2epsilon_dzizjs Helper method for calculating the second composition derivatives (hes-
sian) of epsilon.
d3delta_dninjnks Helper method for calculating the third partial mole number derivatives of
delta.
d3delta_dzizjzks Helper method for calculating the third composition derivatives of delta.
d3epsilon_dninjnks Helper method for calculating the third partial mole number derivatives
of epsilon.
d3epsilon_dzizjzks Helper method for calculating the third composition derivatives of ep-
silon.
ddelta_dns Helper method for calculating the mole number derivatives of delta.
ddelta_dzs Helper method for calculating the composition derivatives of delta.
depsilon_dns Helper method for calculating the mole number derivatives of epsilon.
depsilon_dzs Helper method for calculating the composition derivatives of epsilon.

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Methods

eos_pure alias of thermo.eos.PRTranslated

property d2delta_dninjs
Helper method for calculating the second mole number derivatives (hessian) of delta. Note this is indepen-
dent of the phase. 𝑏0 refers to the original b parameter not involving any translation.

𝜕2𝛿
(︂ )︂
= 2 𝛿 − 𝑏0𝑖 − 𝑏0𝑗 − 𝑐𝑖 − 𝑐𝑗
(︀ )︀
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2delta_dninjs [list[list[float]]] Second mole number derivative of delta of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2delta_dzizjs
Helper method for calculating the second composition derivatives (hessian) of delta. Note this is indepen-
dent of the phase.
(︂ 2 )︂
𝜕 𝛿
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2delta_dzizjs [list[float]] Second Composition derivative of delta of each component,
[m^3/mol]

Notes

This derivative is checked numerically.

property d2epsilon_dninjs
Helper method for calculating the second mole number derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.
(︂ 2 )︂
𝜕 𝜖
= −2𝑏0 (2𝑏0 − 𝑏0𝑖 − 𝑏0𝑗 ) + 𝑐(4𝑏0 − 2𝑏0𝑖 − 2𝑏0𝑗 + 2𝑐 − 𝑐𝑖 − 𝑐𝑗 ) − 2(𝑏0 − 𝑏0𝑖 )(𝑏0 − 𝑏0𝑗 ) + (𝑐 − 𝑐𝑖 )(2𝑏0 −
𝜕𝑛𝑖 𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2epsilon_dninjs [list[list[float]]] Second mole number derivative of epsilon of each com-
ponent, [m^6/mol^4]

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Notes

This derivative is checked numerically.

property d2epsilon_dzizjs
Helper method for calculating the second composition derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.

𝜕2𝜖
(︂ )︂
= −2𝑏0𝑖 𝑏0𝑗 + 2𝑏0𝑖 𝑐𝑗 + 2𝑏0𝑗 𝑐𝑖 + 2𝑐𝑖 𝑐𝑗
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2epsilon_dzizjs [list[list[float]]] Second composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

property d3delta_dninjnks
Helper method for calculating the third partial mole number derivatives of delta. Note this is independent
of the phase. 𝑏0 refers to the original b parameter not involving any translation.

𝜕3𝛿
(︂ )︂
= 4 𝑏0𝑖 + 𝑏0𝑗 + 𝑏0𝑘 + 𝑐𝑖 + 𝑐𝑗 + 𝑐𝑘 − 6𝛿
(︀ )︀
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dninjnks [list[list[list[float]]]] Third mole number derivative of delta of each com-
ponent, [m^3/mol^4]

Notes

This derivative is checked numerically.

property d3delta_dzizjzks
Helper method for calculating the third composition derivatives of delta. Note this is independent of the
phase.

𝜕3𝛿
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dzizjzks [list[list[list[float]]]] Third composition derivative of epsilon of each com-
ponent, [m^6/mol^5]

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Notes

This derivative is checked numerically.

property d3epsilon_dninjnks
Helper method for calculating the third partial mole number derivatives of epsilon. Note this is independent
of the phase.

𝜕3𝜖
(︂ )︂
= 4𝑏0 (3𝑏0 − 𝑏0𝑖 − 𝑏0𝑗 − 𝑏0𝑘 ) − 2𝑐(6𝑏0 − 2(𝑏0𝑖 + 𝑏0𝑗 + 𝑏0𝑘 ) + 3𝑐 − (𝑐𝑖 + 𝑐𝑗 + 𝑐𝑘 )) + 2(𝑏0 − 𝑏0𝑖 )(2
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3epsilon_dninjnks [list[list[list[float]]]] Third mole number derivative of epsilon of each
component, [m^6/mol^5]

Notes

This derivative is checked numerically.

property d3epsilon_dzizjzks
Helper method for calculating the third composition derivatives of epsilon. Note this is independent of the
phase.

𝜕3𝜖
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d2epsilon_dzizjzks [list[list[list[float]]]] Composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dns
Helper method for calculating the mole number derivatives of delta. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝛿
= 2(𝑐𝑖 + 𝑏0𝑖 ) − 𝛿
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
ddelta_dns [list[float]] Mole number derivative of delta of each component, [m^3/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dzs
Helper method for calculating the composition derivatives of delta. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝛿
= 2(𝑐𝑖 + 𝑏0𝑖 )
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

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Returns
ddelta_dzs [list[float]] Composition derivative of delta of each component, [m^3/mol]

Notes

This derivative is checked numerically.

property depsilon_dns
Helper method for calculating the mole number derivatives of epsilon. Note this is independent of the
phase. 𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝜖
= 2𝑏0 (𝑏0 − 𝑏0𝑖 ) − 𝑐(2𝑏0 − 2𝑏0𝑖 + 𝑐 − 𝑐𝑖 ) − (𝑐 − 𝑐𝑖 )(2𝑏0 + 𝑐)
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
depsilon_dns [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^3]

Notes

This derivative is checked numerically.

property depsilon_dzs
Helper method for calculating the composition derivatives of epsilon. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝜖
= 𝑐𝑖 (2𝑏0𝑖 + 𝑐) + 𝑐(2𝑏0𝑖 + 𝑐𝑖 ) − 2𝑏0 𝑏0𝑖
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
depsilon_dzs [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^2]

Notes

This derivative is checked numerically.

eos_pure
alias of thermo.eos.PRTranslated

Peng Robinson Translated-Consistent

class thermo.eos_mix.PRMIXTranslatedConsistent(Tcs, Pcs, omegas, zs, kijs=None, cs=None,

alpha_coeffs=None, T=None, P=None, V=None,
fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_alpha_functions.Twu91_a_alpha, thermo.eos_mix.PRMIXTranslated
Class for solving the volume translated Le Guennec, Privat, and Jaubert revision of the Peng-Robinson equation
of state according to [1].
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)

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∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖
(︂ )︂𝑐3 (𝑐2 −1)
𝑇 𝑐2 𝑐3
𝑒𝑐1 (−( 𝑇𝑐 ) +1)
𝑇
𝛼𝑖 =
𝑇𝑐
If c is not provided, they are estimated as:

𝑅𝑇𝑐
𝑐= (0.0198𝜔 − 0.0065)
𝑃𝑐
If alpha_coeffs is not provided, the parameters L and M are estimated from the acentric factor as follows:

𝐿 = 0.1290𝜔 2 + 0.6039𝜔 + 0.0877

𝑀 = 0.1760𝜔 2 − 0.2600𝜔 + 0.8884

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters, [m^3/mol]
alpha_coeffs [list[tuple(float[3])], optional] Coefficients L, M, N (also called C1, C2, C3) of
TWU 1991 form, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

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Notes

For P-V initializations, a numerical solver is used to find T.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = PRMIXTranslatedConsistent(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5,␣

˓→46.04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],[0.03,0]])

>>> eos.V_l, eos.V_g

(3.675235812e-05, 0.00059709319879)
>>> eos.fugacities_l, eos.fugacities_g
([443454.9336, 106184.004057], [184122.74082, 563037.785])

Methods

eos_pure alias of thermo.eos.PRTranslatedConsistent

eos_pure
alias of thermo.eos.PRTranslatedConsistent

Peng Robinson Translated (Pina-Martinez, Privat, and Jaubert Variant)

class thermo.eos_mix.PRMIXTranslatedPPJP(Tcs, Pcs, omegas, zs, kijs=None, cs=None, T=None, P=None,

V=None, fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.PRMIXTranslated
Class for solving the Pina-Martinez, Privat, Jaubert, and Peng revision of the Peng-Robinson equation of state.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑣 + 𝑐 − 𝑏 (𝑣 + 𝑐)(𝑣 + 𝑐 + 𝑏) + 𝑏(𝑣 + 𝑐 − 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

𝑅2 𝑇𝑐,𝑖
2
𝑎𝑖 = 0.45724
𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 = 0.07780
𝑃𝑐,𝑖

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𝑇𝑟,𝑖 )]2
√︀
𝛼(𝑇 )𝑖 = [1 + 𝜅𝑖 (1 −

𝜅𝑖 = 0.3919 + 1.4996𝜔 − 0.2721𝜔 2 + 0.1063𝜔 3

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = PRMIXTranslatedPPJP(T=115, P=1E6, cs=[-4.4e-6, -4.35e-6], Tcs=[126.1, 190.

˓→6], Pcs=[33.94E5, 46.04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],

˓→[0.03,0]])

>>> eos.V_l, eos.V_g

(3.8989032701e-05, 0.00059686183724)
>>> eos.fugacities_l, eos.fugacities_g
([444791.13707, 104520.280997], [184782.600238, 563352.147])

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Methods

eos_pure alias of thermo.eos.PRTranslatedPPJP

eos_pure
alias of thermo.eos.PRTranslatedPPJP

7.8.3 SRK Family EOSs

Standard SRK

class thermo.eos_mix.SRKMIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None, fugacities=True,
only_l=False, only_g=False)
Bases: thermo.eos_mix.EpsilonZeroMixingRules, thermo.eos_mix.GCEOSMIX, thermo.eos.SRK
Class for solving the Soave-Redlich-Kwong cubic equation of state for a mixture of any number of compounds.
Solves the EOS on initialization and calculates fugacities for all components in all phases.
The implemented method here is fugacity_coefficients, which implements the formula for fugacity coef-
ficients in a mixture as given in [1]. Two of T, P, and V are needed to solve the EOS.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √3
=
9( 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
[︃ (︃ √︃ )︃]︃2
𝑇
𝛼(𝑇 )𝑖 = 1 + 𝑚𝑖 1−
𝑇𝑐,𝑖

𝑚𝑖 = 0.480 + 1.574𝜔𝑖 − 0.176𝜔𝑖2

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]

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P [float, optional] Pressure, [Pa]

V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

References

[1], [2], [3]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> SRK_mix = SRKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> SRK_mix.V_l, SRK_mix.V_g

(4.1047569614e-05, 0.0007110158049)

Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the SRK
EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the SRK EOS.
dlnphis_dP(phase) Generic formula for calculating the pressure
derivaitve of log fugacity coefficients for each
species in a mixture for the SRK EOS.
dlnphis_dT(phase) Formula for calculating the temperature derivaitve of
log fugacity coefficients for each species in a mixture
for the SRK equation of state.
eos_pure alias of thermo.eos.SRK
fugacity_coefficients(Z) Literature formula for calculating fugacity coeffi-
cients for each species in a mixture.

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the SRK EOS.

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This vectorized implementation is added for extra speed.

(︃ (︃ √︂ )︃ )︃2
𝑇
𝑎𝛼 = 𝑎 𝑚 − +1 +1
𝑇𝑐
√︂ (︃ (︃√︂ )︃ )︃
𝑑𝑎𝛼 𝑎𝑚 𝑇 𝑇
= 𝑚 −1 −1
𝑑𝑇 𝑇 𝑇𝑐 𝑇𝑐
√︁
2
𝑑 𝑎𝛼 𝑎𝑚 𝑇𝑇𝑐
= (𝑚 + 1)
𝑑𝑇 2 2𝑇 2
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the SRK EOS. This vectorized implementation is
added for extra speed.
(︃ (︃ √︂ )︃ )︃2
𝑇
𝑎𝛼 = 𝑎 𝑚 − +1 +1
𝑇𝑐

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
dlnphis_dP(phase)
Generic formula for calculating the pressure derivaitve of log fugacity coefficients for each species in a
mixture for the SRK EOS. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑃 𝑇,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dP [float] Pressure derivatives of log fugacity coefficient for each species, [1/Pa]

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Notes

This expression was derived using SymPy and optimized with the cse technique.
dlnphis_dT(phase)
Formula for calculating the temperature derivaitve of log fugacity coefficients for each species in a mixture
for the SRK equation of state. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑇 𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dT [float] Temperature derivatives of log fugacity coefficient for each species, [1/K]

Notes

This expression was derived using SymPy and optimized with the cse technique.
eos_pure
alias of thermo.eos.SRK
fugacity_coefficients(Z)
Literature formula for calculating fugacity coefficients for each species in a mixture. Verified numerically.
Applicable to most derivatives of the SRK equation of state as well. Called by fugacities on initializa-
tion, or by a solver routine which is performing a flash calculation.
[︃ ]︃ (︂ )︂
ˆ 𝐵𝑖 𝐴 𝐵𝑖 2 ∑︁ 𝐵
ln 𝜑𝑖 = (𝑍 − 1) − ln(𝑍 − 𝐵) + − 𝑦𝑖 (𝑎𝛼)𝑖𝑗 ln 1 +
𝐵 𝐵 𝐵 𝑎𝛼 𝑖 𝑍

𝑎𝛼𝑃
𝐴=
𝑅2 𝑇 2
𝑏𝑃
𝐵=
𝑅𝑇
Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
log_phis [float] Log fugacity coefficient for each species, [-]

Twu SRK (1995)

class thermo.eos_mix.TWUSRKMIX(Tcs, Pcs, omegas, zs, kijs=None, T=None, P=None, V=None,

fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_alpha_functions.TwuSRK95_a_alpha, thermo.eos_mix.SRKMIX
Class for solving the Twu variant of the Soave-Redlich-Kwong cubic equation of state for a mixture. Solves the
EOS on initialization and calculates fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)

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(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √3
=
9( 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(0,𝑖)
𝛼𝑖 = 𝛼 + 𝜔𝑖 (𝛼(1,𝑖) − 𝛼(0,𝑖) )

𝛼(0 or 1, i) = 𝑇𝑟,𝑖
𝑁 (𝑀 −1) 𝑁𝑀
exp[𝐿(1 − 𝑇𝑟,𝑖 )]
For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

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Notes

For P-V initializations, a numerical solver is used to find T. Claimed to be more accurate than the SRK equation.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = TWUSRKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(4.1087927542e-05, 0.00071170732525)
>>> eos.fugacities_l, eos.fugacities_g
([809692.830826, 74093.6388157], [441783.431489, 362470.3174107])

Methods

eos_pure alias of thermo.eos.TWUSRK

eos_pure
alias of thermo.eos.TWUSRK

API SRK

class thermo.eos_mix.APISRKMIX(Tcs, Pcs, zs, omegas=None, kijs=None, T=None, P=None, V=None,

S1s=None, S2s=None, fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.SRKMIX, thermo.eos.APISRK
Class for solving the Refinery Soave-Redlich-Kwong cubic equation of state for a mixture of any number of com-
pounds, as shown in the API Databook [1]. Subclasses APISRK. Solves the EOS on initialization and calculates
fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √ =
9( 3 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖

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(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
[︃ √︀ ]︃2
(︁ √︀ )︁ 1 − 𝑇𝑟,𝑖
𝛼(𝑇 )𝑖 = 1 + 𝑆1,𝑖 1 − 𝑇𝑟,𝑖 + 𝑆2,𝑖 √︀
𝑇𝑟,𝑖

𝑆1,𝑖 = 0.48508 + 1.55171𝜔𝑖 − 0.15613𝜔𝑖2 if S1 is not tabulated

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
S1s [float, optional] Fit constant or estimated from acentric factor if not provided [-]
S2s [float, optional] Fit constant or 0 if not provided [-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = APISRKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(4.101592310e-05, 0.00071046883030)
>>> eos.fugacities_l, eos.fugacities_g
([817882.3033, 71620.4823812], [442158.29113, 361519.79877])

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Methods

eos_pure alias of thermo.eos.APISRK

eos_pure
alias of thermo.eos.APISRK

SRK Translated

class thermo.eos_mix.SRKMIXTranslated(Tcs, Pcs, omegas, zs, kijs=None, cs=None, T=None, P=None,

V=None, fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.SRKMIX
Class for solving the volume translated Soave-Redlich-Kwong cubic equation of state for a mixture of any number
of compounds. Subclasses SRKMIX. Solves the EOS on initialization and calculates fugacities for all components
in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √ =
9( 3 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
[︃ (︃ √︃ )︃]︃2
𝑇
𝛼(𝑇 )𝑖 = 1 + 𝑚𝑖 1−
𝑇𝑐,𝑖

𝑚𝑖 = 0.480 + 1.574𝜔𝑖 − 0.176𝜔𝑖2

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters; always zero in the original implementa-
tion, [m^3/mol]
T [float, optional] Temperature, [K]

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P [float, optional] Pressure, [Pa]

V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = SRKMIXTranslated(T=115, P=1E6, cs=[-4.4e-6, -4.35e-6], Tcs=[126.1, 190.6],

˓→ Pcs=[33.94E5, 46.04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],[0.

˓→03,0]])

>>> eos.V_l, eos.V_g

(4.35928920e-05, 0.00060927202)

Attributes
d2delta_dninjs Helper method for calculating the second mole number derivatives (hessian)
of delta.
d2delta_dzizjs Helper method for calculating the second composition derivatives (hessian)
of delta.
d2epsilon_dninjs Helper method for calculating the second mole number derivatives (hes-
sian) of epsilon.
d2epsilon_dzizjs Helper method for calculating the second composition derivatives (hes-
sian) of epsilon.
d3delta_dninjnks Helper method for calculating the third partial mole number derivatives of
delta.
d3delta_dzizjzks Helper method for calculating the third composition derivatives of delta.
d3epsilon_dninjnks Helper method for calculating the third partial mole number derivatives
of epsilon.
d3epsilon_dzizjzks Helper method for calculating the third composition derivatives of ep-
silon.
ddelta_dns Helper method for calculating the mole number derivatives of delta.
ddelta_dzs Helper method for calculating the composition derivatives of delta.
depsilon_dns Helper method for calculating the mole number derivatives of epsilon.
depsilon_dzs Helper method for calculating the composition derivatives of epsilon.

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Methods

eos_pure alias of thermo.eos.SRKTranslated

property d2delta_dninjs
Helper method for calculating the second mole number derivatives (hessian) of delta. Note this is indepen-
dent of the phase. 𝑏0 refers to the original b parameter not involving any translation.

𝜕2𝛿
(︂ )︂
= (𝑏0 − 𝑐𝑖 − 𝑐𝑗 ) + 4𝑐 − 𝑏0𝑖 − 𝑏0𝑗
(︀ )︀
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2delta_dninjs [list[list[float]]] Second mole number derivative of delta of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2delta_dzizjs
Helper method for calculating the second composition derivatives (hessian) of delta. Note this is indepen-
dent of the phase.
(︂ 2 )︂
𝜕 𝛿
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2delta_dzizjs [list[float]] Second Composition derivative of delta of each component,
[m^3/mol]

Notes

This derivative is checked numerically.

property d2epsilon_dninjs
Helper method for calculating the second mole number derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.
(︂ 2 )︂
𝜕 𝜖
= 𝑏0 (2𝑐 − 𝑐𝑖 − 𝑐𝑗 ) + 𝑐(2𝑏0 − 𝑏0𝑖 − 𝑏0𝑗 ) + 2𝑐(2𝑐 − 𝑐𝑖 − 𝑐𝑗 ) + (𝑏0 − 𝑏0𝑖 )(𝑐 − 𝑐𝑗 ) + (𝑏0 − 𝑏0𝑗 )(𝑐 − 𝑐𝑖 ) +
𝜕𝑛𝑖 𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2epsilon_dninjs [list[list[float]]] Second mole number derivative of epsilon of each com-
ponent, [m^6/mol^4]

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Notes

This derivative is checked numerically.

property d2epsilon_dzizjs
Helper method for calculating the second composition derivatives (hessian) of epsilon. Note this is inde-
pendent of the phase.

𝜕2𝜖
(︂ )︂
= 𝑏0𝑖 𝑐𝑗 + 𝑏0𝑗 𝑐𝑖 + 2𝑐𝑖 𝑐𝑗
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2epsilon_dzizjs [list[list[float]]] Second composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

property d3delta_dninjnks
Helper method for calculating the third partial mole number derivatives of delta. Note this is independent
of the phase. 𝑏0 refers to the original b parameter not involving any translation.

𝜕3𝛿
(︂ )︂
= −6𝑏0 + 2(𝑏0𝑖 + 𝑏0𝑗 + 𝑏0𝑘 ) + −12𝑐 + 4(𝑐𝑖 + 𝑐𝑗 + 𝑐𝑘 )
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dninjnks [list[list[list[float]]]] Third mole number derivative of delta of each com-
ponent, [m^3/mol^4]

Notes

This derivative is checked numerically.

property d3delta_dzizjzks
Helper method for calculating the third composition derivatives of delta. Note this is independent of the
phase.

𝜕3𝛿
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dzizjzks [list[list[list[float]]]] Third composition derivative of epsilon of each com-
ponent, [m^6/mol^5]

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Notes

This derivative is checked numerically.

property d3epsilon_dninjnks
Helper method for calculating the third partial mole number derivatives of epsilon. Note this is independent
of the phase.

𝜕3𝜖
(︂ )︂
= −2𝑏0 (3𝑐 − 𝑐𝑖 − 𝑐𝑗 − 𝑐𝑘 ) − 2𝑐(3𝑏0 − 𝑏0𝑖 − 𝑏0𝑗 − 𝑏0𝑘 ) − 4𝑐(3𝑐 − 𝑐𝑖 − 𝑐𝑗 − 𝑐𝑘 ) − (𝑏0 − 𝑏0𝑖 )(2𝑐
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3epsilon_dninjnks [list[list[list[float]]]] Third mole number derivative of epsilon of each
component, [m^6/mol^5]

Notes

This derivative is checked numerically.

property d3epsilon_dzizjzks
Helper method for calculating the third composition derivatives of epsilon. Note this is independent of the
phase.

𝜕3𝜖
(︂ )︂
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑇,𝑃,𝑥𝑚̸=𝑖,𝑗,𝑘

Returns
d2epsilon_dzizjzks [list[list[list[float]]]] Composition derivative of epsilon of each compo-
nent, [m^6/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dns
Helper method for calculating the mole number derivatives of delta. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝛿
= (2𝑐𝑖 + 𝑏0𝑖 ) − 𝛿
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
ddelta_dns [list[float]] Mole number derivative of delta of each component, [m^3/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dzs
Helper method for calculating the composition derivatives of delta. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝛿
= 2(𝑐𝑖 + 𝑏0𝑖 )
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

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Returns
ddelta_dzs [list[float]] Composition derivative of delta of each component, [m^3/mol]

Notes

This derivative is checked numerically.

property depsilon_dns
Helper method for calculating the mole number derivatives of epsilon. Note this is independent of the
phase. 𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝜖
= −𝑏0 (𝑐 − 𝑐𝑖 ) − 𝑐(𝑏0 − 𝑏0𝑖 ) − 2𝑐(𝑐 − 𝑐𝑖 )
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
depsilon_dns [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^3]

Notes

This derivative is checked numerically.

property depsilon_dzs
Helper method for calculating the composition derivatives of epsilon. Note this is independent of the phase.
𝑏0 refers to the original b parameter not involving any translation.
(︂ )︂
𝜕𝜖
= 𝑐𝑖 𝑏0 + 2𝑐𝑐𝑖 + 𝑏𝑖 𝑐
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
depsilon_dzs [list[float]] Composition derivative of epsilon of each component,
[m^6/mol^2]

Notes

This derivative is checked numerically.

eos_pure
alias of thermo.eos.SRKTranslated

SRK Translated-Consistent

class thermo.eos_mix.SRKMIXTranslatedConsistent(Tcs, Pcs, omegas, zs, kijs=None, cs=None,

alpha_coeffs=None, T=None, P=None, V=None,
fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_alpha_functions.Twu91_a_alpha, thermo.eos_mix.SRKMIXTranslated
Class for solving the volume translated Le Guennec, Privat, and Jaubert revision of the SRK equation of state
according to [1].
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)

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∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
(︂ )︂𝑐3 (𝑐2 −1) (︁ (︁ )︁𝑐 𝑐 )︁
𝑇 𝑐1 − 𝑇𝑇
2 3
+1
𝛼𝑖 = 𝑒 𝑐,𝑖
𝑇𝑐,𝑖
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √3
=
9( 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
If cs is not provided, they are estimated as:

𝑅𝑇𝑐
𝑐= (0.0172𝜔 − 0.0096)
𝑃𝑐
If alpha_coeffs is not provided, the parameters L and M are estimated from each of the acentric factors as follows:

𝐿 = 0.0947𝜔 2 + 0.6871𝜔 + 0.1508

𝑀 = 0.1615𝜔 2 − 0.2349𝜔 + 0.8876

Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters, [m^3/mol]
alpha_coeffs [list[list[float]]] Coefficients for thermo.eos_alpha_functions.
Twu91_a_alpha, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

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Notes

For P-V initializations, a numerical solver is used to find T.

References

[1]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = SRKMIXTranslatedConsistent(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5,

˓→ 46.04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],[0.03,0]])

>>> eos.V_l, eos.V_g

(3.591044498e-05, 0.0006020501621)

Methods

eos_pure alias of thermo.eos.SRKTranslatedConsistent

eos_pure
alias of thermo.eos.SRKTranslatedConsistent

MSRK Translated

class thermo.eos_mix.MSRKMIXTranslated(Tcs, Pcs, omegas, zs, kijs=None, cs=None, alpha_coeffs=None,

T=None, P=None, V=None, fugacities=True, only_l=False,
only_g=False)
Bases: thermo.eos_alpha_functions.Soave_1979_a_alpha, thermo.eos_mix.
SRKMIXTranslatedConsistent
Class for solving the volume translated Soave (1980) alpha function, revision of the Soave-Redlich-Kwong equa-
tion of state for a pure compound according to [1]. Uses two fitting parameters N and M to more accurately fit
the vapor pressure of pure species.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 + 𝑐 − 𝑏 (𝑉 + 𝑐)(𝑉 + 𝑐 + 𝑏)
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
𝑁
𝛼(𝑇 )𝑖 = 1 + (1 − 𝑇𝑟,𝑖 )(𝑀 + )
𝑇𝑟,𝑖
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖

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(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √3
=
9( 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
This is an older correlation that offers lower accuracy on many properties which were sacrificed to obtain the
vapor pressure accuracy. The alpha function of this EOS does not meet any of the consistency requriements for
alpha functions.
Coefficients can be found in [2], or estimated with the method in [3]. The estimation method in [3] works as
follows, using the acentric factor and true critical compressibility:

𝑀 = 0.4745 + 2.7349(𝜔𝑍𝑐 ) + 6.0984(𝜔𝑍𝑐 )2

𝑁 = 0.0674 + 2.1031(𝜔𝑍𝑐 ) + 3.9512(𝜔𝑍𝑐 )2

An alternate estimation scheme is provided in [1], which provides analytical solutions to calculate the parameters
M and N from two points on the vapor pressure curve, suggested as 10 mmHg and 1 atm. This is used as an
estimation method here if the parameters are not provided, and the two vapor pressure points are obtained from
the original SRK equation of state.
Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters, [m^3/mol]
alpha_coeffs [list[list[float]]] Coefficients for thermo.eos_alpha_functions.
Soave_1979_a_alpha, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

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Notes

For P-V initializations, a numerical solver is used to find T.

References

[1], [2], [3]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = MSRKMIXTranslated(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.

˓→04E5], omegas=[0.04, 0.011], zs=[0.2, 0.8], kijs=[[0,0.03],[0.03,0]])

>>> eos.V_l, eos.V_g

(3.9222990198e-05, 0.00060438075638)

Methods

eos_pure alias of thermo.eos.MSRKTranslated

eos_pure
alias of thermo.eos.MSRKTranslated

7.8.4 Cubic Equation of State with Activity Coefficients

class thermo.eos_mix.PSRK(Tcs, Pcs, omegas, zs, alpha_coeffs, ge_model, kijs=None, cs=None, T=None,
P=None, V=None, fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha, thermo.eos_mix.
PSRKMixingRules, thermo.eos_mix.SRKMIXTranslated
Class for solving the Predictive Soave-Redlich-Kwong [1] equation of state for a mixture of any number of
compounds. Solves the EOS on initialization.
Two of T, P, and V are needed to solve the EOS.

Warning: This class is not complete! Fugacities and their derivatives among others are not yet implemented.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 (𝑉 + 𝑏)
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
(︃ )︃
2 2
𝑅 (𝑇𝑐,𝑖 ) 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √ =
9( 3 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖

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Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
omegas [float] Acentric factors of all compounds, [-]
zs [float] Overall mole fractions of all species, [-]
alpha_coeffs [list[list[float]]] Coefficients for thermo.eos_alpha_functions.
Mathias_Copeman_poly_a_alpha, [-]
ge_model [thermo.activity.GibbsExcess object] Excess Gibbs free energy model; to
match the PSRK model, this is a thermo.unifac.UNIFAC object, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
cs [list[float], optional] Volume translation parameters; always zero in the original implementa-
tion, [m^3/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

References

[1]

Examples

T-P initialization, equimolar CO2, n-hexane:

>>> from thermo.unifac import UNIFAC, PSRKIP, PSRKSG

>>> Tcs = [304.2, 507.4]
>>> Pcs = [7.37646e6, 3.014419e6]
>>> omegas = [0.2252, 0.2975]
>>> zs = [0.5, 0.5]
>>> Mathias_Copeman_coeffs = [[-1.7039, 0.2515, 0.8252, 1.0], [2.9173, -1.4411, 1.
˓→1061, 1.0]]

>>> T = 313.
>>> P = 1E6
>>> ge_model = UNIFAC.from_subgroups(T=T, xs=zs, chemgroups=[{117: 1}, {1:2, 2:4}],␣
˓→subgroups=PSRKSG, interaction_data=PSRKIP, version=0)

>>> eos = PSRK(Tcs=Tcs, Pcs=Pcs, omegas=omegas, zs=zs, ge_model=ge_model, alpha_

˓→coeffs=Mathias_Copeman_coeffs, T=T, P=P)

>>> eos
(continues on next page)

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(continued from previous page)

PSRK(Tcs=[304.2, 507.4], Pcs=[7376460.0, 3014419.0], omegas=[0.2252, 0.2975],␣
˓→kijs=[[0.0, 0.0], [0.0, 0.0]], alpha_coeffs=[[-1.7039, 0.2515, 0.8252, 1.0], [2.

˓→9173, -1.4411, 1.1061, 1.0]], cs=[0.0, 0.0], ge_model=UNIFAC(T=313.0, xs=[0.5, 0.

˓→5], rs=[1.3, 4.4998000000000005], qs=[0.982, 3.856], Qs=[0.848, 0.54, 0.982],␣

˓→vs=[[0, 2], [0, 4], [1, 0]], psi_abc=([[0.0, 0.0, 919.8], [0.0, 0.0, 919.8], [-38.

˓→672, -38.672, 0.0]], [[0.0, 0.0, -3.9132], [0.0, 0.0, -3.9132], [0.8615, 0.8615,␣

˓→0.0]], [[0.0, 0.0, 0.0046309], [0.0, 0.0, 0.0046309], [-0.0017906, -0.0017906, 0.

˓→0]]), version=0), zs=[0.5, 0.5], T=313.0, P=1000000.0)

>>> eos.phase, eos.V_l, eos.V_g

('l/g', 0.000110889753959, 0.00197520225546)

Methods

eos_pure alias of thermo.eos.SRKTranslated

eos_pure
alias of thermo.eos.SRKTranslated

7.8.5 Van der Waals Equation of State

class thermo.eos_mix.VDWMIX(Tcs, Pcs, zs, kijs=None, T=None, P=None, V=None, omegas=None,

fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.EpsilonZeroMixingRules, thermo.eos_mix.GCEOSMIX, thermo.eos.VDW
Class for solving the Van der Waals [1] [2] cubic equation of state for a mixture of any number of compounds.
Solves the EOS on initialization and calculates fugacities for all components in all phases.
Two of T, P, and V are needed to solve the EOS.
𝑅𝑇 𝑎
𝑃 = − 2
𝑉 −𝑏 𝑉
∑︁ ∑︁
𝑎= 𝑧𝑖 𝑧𝑗 𝑎𝑖𝑗
𝑖 𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
√
𝑎𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) 𝑎𝑖 𝑎𝑗
27 (𝑅𝑇𝑐,𝑖 )2
𝑎𝑖 =
64 𝑃𝑐,𝑖
𝑅𝑇𝑐,𝑖
𝑏𝑖 =
8𝑃𝑐,𝑖
Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]
zs [float] Overall mole fractions of all species, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]

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T [float, optional] Temperature, [K]

P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
omegas [float, optional] Acentric factors of all compounds - Not used in equation of state!, [-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

For P-V initializations, a numerical solver is used to find T.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = VDWMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], zs=[0.5,␣

˓→0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(5.881369844883e-05, 0.00077708723758)
>>> eos.fugacities_l, eos.fugacities_g
([854533.266920, 207126.8497276], [448470.736338, 397826.543999])

Attributes
d2delta_dninjs Helper method for calculating the second mole number derivatives (hessian)
of delta.
d2delta_dzizjs Helper method for calculating the second composition derivatives (hessian)
of delta.
d3delta_dninjnks Helper method for calculating the third partial mole number derivatives of
delta.
ddelta_dns Helper method for calculating the mole number derivatives of delta.
ddelta_dzs Helper method for calculating the composition derivatives of delta.

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Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the VDW
EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the VDW EOS.
dlnphis_dP(phase) Generic formula for calculating the pressure
derivaitve of log fugacity coefficients for each
species in a mixture for the VDW EOS.
dlnphis_dT(phase) Formula for calculating the temperature derivaitve of
log fugacity coefficients for each species in a mixture
for the VDW equation of state.
eos_pure alias of thermo.eos.VDW
fugacity_coefficients(Z) Literature formula for calculating fugacity coeffi-
cients for each species in a mixture.

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the VDW EOS.
This vectorized implementation is added for extra speed.

𝑎𝛼 = 𝑎

𝑑𝑎𝛼
=0
𝑑𝑇
𝑑2 𝑎𝛼
=0
𝑑𝑇 2
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the VDW EOS. This vectorized implementation is
added for extra speed.

𝑎𝛼 = 𝑎

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

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property d2delta_dninjs
Helper method for calculating the second mole number derivatives (hessian) of delta. Note this is indepen-
dent of the phase.

𝜕2𝛿
(︂ )︂
=0
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2delta_dninjs [list[list[float]]] Second mole number derivative of delta of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2delta_dzizjs
Helper method for calculating the second composition derivatives (hessian) of delta. Note this is indepen-
dent of the phase.
(︂ 2 )︂
𝜕 𝛿
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2delta_dzizjs [list[float]] Second Composition derivative of delta of each component,
[m^3/mol]

Notes

This derivative is checked numerically.

property d3delta_dninjnks
Helper method for calculating the third partial mole number derivatives of delta. Note this is independent
of the phase.

𝜕3𝛿
(︂ )︂
=0
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dninjnks [list[list[list[float]]]] Third mole number derivative of delta of each com-
ponent, [m^3/mol^4]

Notes

This derivative is checked numerically.

property ddelta_dns
Helper method for calculating the mole number derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
=0
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
ddelta_dns [list[float]] Mole number derivative of delta of each component, [m^3/mol^2]

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Notes

This derivative is checked numerically.

property ddelta_dzs
Helper method for calculating the composition derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
=0
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
ddelta_dzs [list[float]] Composition derivative of delta of each component, [m^3/mol]

Notes

This derivative is checked numerically.

dlnphis_dP(phase)
Generic formula for calculating the pressure derivaitve of log fugacity coefficients for each species in a
mixture for the VDW EOS. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑃 𝑇,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dP [float] Pressure derivatives of log fugacity coefficient for each species, [1/Pa]

Notes

This expression was derived using SymPy and optimized with the cse technique.
dlnphis_dT(phase)
Formula for calculating the temperature derivaitve of log fugacity coefficients for each species in a mixture
for the VDW equation of state. Verified numerically.
(︂ )︂
𝜕 ln 𝜑𝑖
𝜕𝑇 𝑃,𝑛𝑗̸=𝑖

Parameters
phase [str] One of ‘l’ or ‘g’, [-]
Returns
dlnphis_dT [float] Temperature derivatives of log fugacity coefficient for each species, [1/K]

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Notes

This expression was derived using SymPy and optimized with the cse technique.
eos_pure
alias of thermo.eos.VDW
fugacity_coefficients(Z)
Literature formula for calculating fugacity coefficients for each species in a mixture. Verified numerically.
Called by fugacities on initialization, or by a solver routine which is performing a flash calculation.
[︂ (︂ )︂]︂ √
ˆ 𝑏𝑖 𝑏 2 𝑎𝑎𝑖
ln 𝜑𝑖 = − ln 𝑍 1 − −
𝑉 −𝑏 𝑉 𝑅𝑇 𝑉

Parameters
Z [float] Compressibility of the mixture for a desired phase, [-]
Returns
log_phis [float] Log fugacity coefficient for each species, [-]

References

[1]

7.8.6 Redlich-Kwong Equation of State

class thermo.eos_mix.RKMIX(Tcs, Pcs, zs, omegas=None, kijs=None, T=None, P=None, V=None,

fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.EpsilonZeroMixingRules, thermo.eos_mix.GCEOSMIX, thermo.eos.RK
Class for solving the Redlich Kwong [1] [2] cubic equation of state for a mixture of any number of compounds.
Subclasses thermo.eos.RK . Solves the EOS on initialization and calculates fugacities for all components in
all phases. Two of T, P, and V are needed to solve the EOS.

𝑅𝑇 𝑎
𝑃 = − √
𝑉 − 𝑏 𝑉 𝑇 (𝑉 + 𝑏)
∑︁ ∑︁
𝑎= 𝑧𝑖 𝑧𝑗 𝑎𝑖𝑗
𝑖 𝑗
∑︁
𝑏= 𝑧𝑖 𝑏𝑖
𝑖
√
𝑎𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) 𝑎𝑖 𝑎𝑗
(︃ )︃
𝑅2 (𝑇𝑐,𝑖 )2 0.42748 · 𝑅2 (𝑇𝑐,𝑖 )2
𝑎𝑖 = √ =
9( 3 2 − 1)𝑃𝑐,𝑖 𝑃𝑐,𝑖
(︃ √ )︃
( 3 2 − 1) 𝑅𝑇𝑐,𝑖 0.08664 · 𝑅𝑇𝑐,𝑖
𝑏𝑖 = =
3 𝑃𝑐,𝑖 𝑃𝑐,𝑖
Parameters
Tcs [float] Critical temperatures of all compounds, [K]
Pcs [float] Critical pressures of all compounds, [Pa]

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zs [float] Overall mole fractions of all species, [-]

kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
omegas [float, optional] Acentric factors of all compounds - Not used in this equation of state!,
[-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

The PV solution for T is iterative.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = RKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], zs=[0.5,␣

˓→0.5], kijs=[[0,0],[0,0]])

>>> eos.V_l, eos.V_g

(4.048414781e-05, 0.00070060605863)

Attributes
d2delta_dninjs Helper method for calculating the second mole number derivatives (hessian)
of delta.
d2delta_dzizjs Helper method for calculating the second composition derivatives (hessian)
of delta.
d3delta_dninjnks Helper method for calculating the third partial mole number derivatives of
delta.
ddelta_dns Helper method for calculating the mole number derivatives of delta.
ddelta_dzs Helper method for calculating the composition derivatives of delta.

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Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the RK EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the RK EOS.
eos_pure alias of thermo.eos.RK

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the RK EOS.
This vectorized implementation is added for extra speed.
𝑎
𝑎𝛼 = √︁
𝑇
𝑇𝑐

𝑑𝑎𝛼 𝑎
= − √︁
𝑑𝑇 2𝑇 𝑇 𝑇𝑐
2
𝑑 𝑎𝛼 3𝑎
=
𝑑𝑇 2
√︁
4𝑇 2 𝑇𝑇𝑐
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]

Examples

>>> eos = RKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.a_alpha_and_derivatives_vectorized(115)
([0.1449810919468, 0.30019773677], [-0.000630352573681, -0.00130520755121], [8.
˓→2219900915e-06, 1.7024446320e-05])

a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the RK EOS. This vectorized implementation is
added for extra speed.
𝑎
𝑎𝛼 = √︁
𝑇
𝑇𝑐

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

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Examples

>>> eos = RKMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5],␣

˓→omegas=[0.04, 0.011], zs=[0.5, 0.5], kijs=[[0,0],[0,0]])

>>> eos.a_alphas_vectorized(115)
[0.1449810919468, 0.30019773677]

property d2delta_dninjs
Helper method for calculating the second mole number derivatives (hessian) of delta. Note this is indepen-
dent of the phase.

𝜕2𝛿
(︂ )︂
= 2𝑏 − 𝑏𝑖 − 𝑏𝑗
𝜕𝑛𝑖 𝜕𝑛𝑗 𝑇,𝑃,𝑛𝑘̸=𝑖,𝑗

Returns
d2delta_dninjs [list[list[float]]] Second mole number derivative of delta of each component,
[m^3/mol^3]

Notes

This derivative is checked numerically.

property d2delta_dzizjs
Helper method for calculating the second composition derivatives (hessian) of delta. Note this is indepen-
dent of the phase.
(︂ 2 )︂
𝜕 𝛿
=0
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑇,𝑃,𝑥𝑘̸=𝑖,𝑗

Returns
d2delta_dzizjs [list[float]] Second Composition derivative of delta of each component,
[m^3/mol]

Notes

This derivative is checked numerically.

property d3delta_dninjnks
Helper method for calculating the third partial mole number derivatives of delta. Note this is independent
of the phase.

𝜕3𝛿
(︂ )︂
= 2(−3𝑏 + 𝑏𝑖 + 𝑏𝑗 + 𝑏𝑘 )
𝜕𝑛𝑖 𝜕𝑛𝑗 𝜕𝑛𝑘 𝑇,𝑃,𝑛𝑚̸=𝑖,𝑗,𝑘

Returns
d3delta_dninjnks [list[list[list[float]]]] Third mole number derivative of delta of each com-
ponent, [m^3/mol^4]

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Notes

This derivative is checked numerically.

property ddelta_dns
Helper method for calculating the mole number derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
= (𝑏𝑖 − 𝑏)
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑖̸=𝑗

Returns
ddelta_dns [list[float]] Mole number derivative of delta of each component, [m^3/mol^2]

Notes

This derivative is checked numerically.

property ddelta_dzs
Helper method for calculating the composition derivatives of delta. Note this is independent of the phase.
(︂ )︂
𝜕𝛿
= 𝑏𝑖
𝜕𝑥𝑖 𝑇,𝑃,𝑥𝑖̸=𝑗

Returns
ddelta_dzs [list[float]] Composition derivative of delta of each component, [m^3/mol]

Notes

This derivative is checked numerically.

eos_pure
alias of thermo.eos.RK

7.8.7 Ideal Gas Equation of State

class thermo.eos_mix.IGMIX(zs, T=None, P=None, V=None, Tcs=None, Pcs=None, omegas=None, kijs=None,

fugacities=True, only_l=False, only_g=False)
Bases: thermo.eos_mix.EpsilonZeroMixingRules, thermo.eos_mix.GCEOSMIX, thermo.eos.IG
Class for solving the ideal gas [1] [2] equation of state for a mixture of any number of compounds. Subclasses
thermo.eos.IG. Solves the EOS on initialization. Two of T, P, and V are needed to solve the EOS.
𝑅𝑇
𝑃 =
𝑉
Parameters
zs [list[float]] Overall mole fractions of all species, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
V [float, optional] Molar volume, [m^3/mol]
Tcs [list[float], optional] Critical temperatures of all compounds, [K]

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Pcs [list[float], optional] Critical pressures of all compounds, [Pa]

omegas [list[float], optional] Acentric factors of all compounds - Not used in this equation of
state!, [-]
kijs [list[list[float]], optional] n*n size list of lists with binary interaction parameters for the Van
der Waals mixing rules, default all 0 and not used[-]
fugacities [bool, optional] Whether or not to calculate fugacity related values (phis, log phis,
and fugacities); default True, [-]
only_l [bool, optional] When true, if there is a liquid and a vapor root, only the liquid root (and
properties) will be set; default False, [-]
only_g [bool, optional] When true, if there is a liquid and a vapor root, only the vapor root (and
properties) will be set; default False, [-]

Notes

Many properties of this object are zero. Many of the arguments are not used and are provided for consistency
only.

References

[1], [2]

Examples

T-P initialization, nitrogen-methane at 115 K and 1 MPa:

>>> eos = IGMIX(T=115, P=1E6, Tcs=[126.1, 190.6], Pcs=[33.94E5, 46.04E5], omegas=[0.

˓→04, .008], zs=[0.5, 0.5])

>>> eos.phase, eos.V_g

('g', 0.0009561632010876225)

Methods

a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas

and their first and second derivatives for the Ideal Gas
EOS.
a_alphas_vectorized(T) Method to calculate the pure-component a_alphas
for the Ideal Gas EOS.
eos_pure alias of thermo.eos.IG

a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for the Ideal Gas
EOS. This vectorized implementation is added for extra speed.

𝑎𝛼 = 0

𝑑𝑎𝛼
=0
𝑑𝑇

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𝑑2 𝑎𝛼
=0
𝑑𝑇 2
Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alphas_vectorized(T )
Method to calculate the pure-component a_alphas for the Ideal Gas EOS. This vectorized implementation
is added for extra speed.

𝑎𝛼 = 0

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
eos_pure
alias of thermo.eos.IG

7.8.8 Different Mixing Rules

class thermo.eos_mix.EpsilonZeroMixingRules
Attributes
d2epsilon_dninjs Helper method for calculating the second mole number derivatives (hes-
sian) of epsilon.
d2epsilon_dzizjs Helper method for calculating the second composition derivatives (hes-
sian) of epsilon.
d3epsilon_dninjnks Helper method for calculating the third partial mole number derivatives
of epsilon.
depsilon_dns Helper method for calculating the mole number derivatives of epsilon.
depsilon_dzs Helper method for calculating the composition derivatives of epsilon.
class thermo.eos_mix.PSRKMixingRules
Bases: object

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Methods

a_alpha_and_derivatives(T[, full, quick, ...]) Method to calculate a_alpha and its first and second
derivatives for an EOS with the PSRK mixing rules.

A = -0.6466271649250525
a_alpha_and_derivatives(T, full=True, quick=True, pure_a_alphas=True)
Method to calculate a_alpha and its first and second derivatives for an EOS with the PSRK mixing rules.
Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2.
For use in some methods, this returns only a_alpha if full is False.
[︃ (︃ (︂ )︂)︃]︃
∑︁ 𝑧𝑖 𝛼𝑖 1 𝐺𝐸 ∑︁ 𝑏
𝛼 = 𝑏𝑅𝑇 + + 𝑧𝑖 ln
𝑖
𝑏𝑖 𝑅𝑇 𝐴 𝑅𝑇 𝑖
𝑏𝑖
[︃ (︃ )︃ (︃ 𝐸 )︃]︃
𝜕𝛼 ∑︁ 𝑧𝑖 𝜕𝛼𝑖 𝑧𝑖 𝛼𝑖 1 𝜕𝐺 𝐺𝐸 𝛼
𝜕𝑇 𝜕𝑇
= 𝑅𝑇 𝑏 − 2
+ − 2
+
𝜕𝑇 𝑖
𝑅𝑇 𝑏𝑖 𝑅𝑇 𝑏𝑖 𝐴 𝑅𝑇 𝑅𝑇 𝑇

∑︁ 𝑧𝑖 𝜕 2 𝛼2𝑖
[︃ (︃ )︃ [︃ (︃ )︃ )︂]︃
𝜕𝛼𝑖 ∑︁ 𝑧𝑖 𝜕𝛼𝑖
𝜕2𝛼
(︂ 𝐸 𝐸
1 𝜕 2 𝐺𝐸
(︂
𝜕𝑇 2𝑧𝑖 𝜕𝑇 2𝑧𝑖 𝛼 𝑖 2 𝜕𝑇 𝑧𝑖 𝛼 𝑖 1 𝜕𝐺 𝐺 2 𝜕𝐺
= 𝑏 − + + − + − + −
𝜕𝑇 2 𝑖
𝑏 𝑖 𝑇 𝑏 𝑖 𝑇 2𝑏
𝑖 𝑇 𝑖
𝑏 𝑖 𝑇 𝑏𝑖 𝐴 𝜕𝑇 𝑇 𝐴 𝜕𝑇 2 𝑇 𝜕𝑇
Parameters
T [float] Temperature, [K]
full [bool, optional] If False, calculates and returns only a_alpha
quick [bool, optional] Only the quick variant is implemented; it is little faster anyhow
pure_a_alphas [bool, optional] Whether or not to recalculate the a_alpha terms of pure com-
ponents (for the case of mixtures only) which stay the same as the composition changes (i.e
in a PT flash), [-]
Returns
a_alpha [float] Coefficient calculated by PSRK-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by PSRK-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by PSRK-
specific method, [J^2/mol^2/Pa/K**2]
u = 1.1

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7.8.9 Lists of Equations of State

thermo.eos_mix.eos_mix_list = [<class 'thermo.eos_mix.PRMIX'>, <class

'thermo.eos_mix.SRKMIX'>, <class 'thermo.eos_mix.PR78MIX'>, <class
'thermo.eos_mix.VDWMIX'>, <class 'thermo.eos_mix.PRSVMIX'>, <class
'thermo.eos_mix.PRSV2MIX'>, <class 'thermo.eos_mix.TWUPRMIX'>, <class
'thermo.eos_mix.TWUSRKMIX'>, <class 'thermo.eos_mix.APISRKMIX'>, <class
'thermo.eos_mix.IGMIX'>, <class 'thermo.eos_mix.RKMIX'>, <class
'thermo.eos_mix.PRMIXTranslatedConsistent'>, <class
'thermo.eos_mix.PRMIXTranslatedPPJP'>, <class
'thermo.eos_mix.SRKMIXTranslatedConsistent'>, <class 'thermo.eos_mix.PRMIXTranslated'>,
<class 'thermo.eos_mix.SRKMIXTranslated'>]
List of all exported EOS classes.
thermo.eos_mix.eos_mix_no_coeffs_list = [<class 'thermo.eos_mix.PRMIX'>, <class
'thermo.eos_mix.SRKMIX'>, <class 'thermo.eos_mix.PR78MIX'>, <class
'thermo.eos_mix.VDWMIX'>, <class 'thermo.eos_mix.TWUPRMIX'>, <class
'thermo.eos_mix.TWUSRKMIX'>, <class 'thermo.eos_mix.IGMIX'>, <class
'thermo.eos_mix.RKMIX'>, <class 'thermo.eos_mix.PRMIXTranslatedConsistent'>, <class
'thermo.eos_mix.PRMIXTranslated'>, <class 'thermo.eos_mix.SRKMIXTranslated'>, <class
'thermo.eos_mix.PRMIXTranslatedPPJP'>, <class
'thermo.eos_mix.SRKMIXTranslatedConsistent'>]
List of all exported EOS classes that do not require special parameters or can fill in their special parameters from
other specified parameters.

7.9 Cubic Equations of State Utilities (thermo.eos_mix_methods)

This file contains a number of overflow methods for EOSs which for various reasons are better implemented as func-
tions. Documentation is not provided for this file and no methods are intended to be used outside this library.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Alpha Function Mixing Rules

7.9.1 Alpha Function Mixing Rules

These are where the bulk of the time is spent in solving the equation of state. For that reason, these functional forms
often duplicate functionality but have different performance characteristics.
Implementations which store N^2 matrices for other calculations:
thermo.eos_mix_methods.a_alpha_aijs_composition_independent(a_alphas, one_minus_kijs,
a_alpha_ijs=None,
a_alpha_roots=None,
a_alpha_ij_roots_inv=None)
Calculates the matrix (𝑎𝛼)𝑖𝑗 as well as the array (𝑎𝛼)𝑖 and the matrix √ .
√︀ 1√
(𝑎𝛼)𝑖 (𝑎𝛼)𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗

This routine is efficient in both numba and PyPy, but it is generally better to avoid calculating and storing any
N^2 matrices. However, this particular calculation only depends on T so in some circumstances this can be
feasible.

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Parameters
a_alphas [list[float]] EOS attractive terms, [J^2/mol^2/Pa]
one_minus_kijs [list[list[float]]] One minus the constant kijs, [-]
a_alpha_ijs [list[list[float]]] Optional output array, [J^2/mol^2/Pa]
a_alpha_roots [list[float]] Optional output array, [J/mol/Pa^0.5]
a_alpha_ij_roots_inv [list[list[float]]] Optional output array, [mol^2*Pa/J^2]
Returns
a_alpha_ijs [list[list[float]]] Matrix of (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 , [J^2/mol^2/Pa]
√︀

a_alpha_roots [list[float]] Array of (𝑎𝛼)𝑖 values, [J/mol/Pa^0.5]

√︀

a_alpha_ij_roots_inv [list[list[float]]] Matrix of √ 1√

, [mol^2*Pa/J^2]
(𝑎𝛼)𝑖 (𝑎𝛼)𝑗

Examples

>>> kijs = [[0,.083],[0.083,0]]

>>> one_minus_kijs = [[1.0 - kij for kij in row] for row in kijs]
>>> a_alphas = [0.2491099357671155, 0.6486495863528039]
>>> a_alpha_ijs, a_alpha_roots, a_alpha_ij_roots_inv = a_alpha_aijs_composition_
˓→independent(a_alphas, one_minus_kijs)

>>> a_alpha_ijs
[[0.249109935767, 0.36861239374], [0.36861239374, 0.64864958635]]
>>> a_alpha_roots
[0.49910914213, 0.80538784840]
>>> a_alpha_ij_roots_inv
[[4.0142919105, 2.487707997796], [2.487707997796, 1.54166443799]]

thermo.eos_mix_methods.a_alpha_and_derivatives_full(a_alphas, da_alpha_dTs, d2a_alpha_dT2s, T, zs,

one_minus_kijs, a_alpha_ijs=None,
a_alpha_roots=None,
a_alpha_ij_roots_inv=None)
Calculates the a_alpha term, and its first two temperature derivatives, for an equation of state along with the
matrix quantities calculated in the process.
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗

𝜕(𝑎𝛼) ∑︁ ∑︁ 𝜕(𝑎𝛼)𝑖𝑗
= 𝑧𝑖 𝑧𝑗
𝜕𝑇 𝑖 𝑗
𝜕𝑇

𝜕 2 (𝑎𝛼) ∑︁ ∑︁ 𝜕 2 (𝑎𝛼)𝑖𝑗
2
= 𝑧𝑖 𝑧𝑗
𝜕𝑇 𝑖 𝑗
𝜕𝑇 2
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
𝑑 𝑑
(︁ )︁
√︀ a𝛼i (𝑇 ) 𝑑𝑇 a𝛼j (𝑇 ) a𝛼j (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )
𝜕(𝑎𝛼)𝑖𝑗 a𝛼i (𝑇 ) a𝛼j (𝑇 ) (1 − 𝑘𝑖𝑗 ) 2 + 2
=
𝜕𝑇 a𝛼i (𝑇 ) a𝛼j (𝑇 )
(︂ 2
√︀ (a𝛼i (𝑇 ) 𝑑𝑇
𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇𝑑
a𝛼i (𝑇 )) (a𝛼i (𝑇 ) 𝑑𝑇
𝑑 𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )) 𝑑𝑇
𝑑
a𝛼j (𝑇 )
2 a𝛼i (𝑇 ) a𝛼j (𝑇 ) (𝑘𝑖𝑗 − 1) 4 a𝛼i (𝑇 ) a𝛼j (𝑇 ) − 2 a𝛼j (𝑇 )
𝜕 (𝑎𝛼)𝑖𝑗
=−
𝜕𝑇 2 a𝛼i (𝑇

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Parameters
a_alphas [list[float]] EOS attractive terms, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K**2]
T [float] Temperature, not used, [K]
zs [list[float]] Mole fractions of each species
one_minus_kijs [list[list[float]]] One minus the constant kijs, [-]
a_alpha_ijs [list[list[float]], optional] Matrix of (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 , [J^2/mol^2/Pa]
√︀

a_alpha_roots [list[float], optional] Array of (𝑎𝛼)𝑖 values, [J/mol/Pa^0.5]

√︀

a_alpha_ij_roots_inv [list[list[float]], optional] Matrix of √ 1√

, [mol^2*Pa/J^2]
(𝑎𝛼)𝑖 (𝑎𝛼)𝑗

Returns
a_alpha [float] EOS attractive term, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific method,
[J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K**2]
a_alpha_ijs [list[list[float]], optional] Matrix of (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗 , [J^2/mol^2/Pa]
√︀

𝜕(𝑎𝛼)𝑖𝑗
da_alpha_dT_ijs [list[list[float]], optional] Matrix of 𝜕𝑇 , [J^2/mol^2/Pa/K]
𝜕 2 (𝑎𝛼)𝑖𝑗
d2a_alpha_dT2_ijs [list[list[float]], optional] Matrix of 𝜕𝑇 2 , [J^2/mol^2/Pa/K^2]

Examples

>>> kijs = [[0,.083],[0.083,0]]

>>> one_minus_kijs = [[1.0 - kij for kij in row] for row in kijs]
>>> zs = [0.1164203, 0.8835797]
>>> a_alphas = [0.2491099357671155, 0.6486495863528039]
>>> da_alpha_dTs = [-0.0005102028006086241, -0.0011131153520304886]
>>> d2a_alpha_dT2s = [1.8651128859234162e-06, 3.884331923127011e-06]
>>> a_alpha, da_alpha_dT, d2a_alpha_dT2, a_alpha_ijs, da_alpha_dT_ijs, d2a_alpha_
˓→dT2_ijs = a_alpha_and_derivatives_full(a_alphas=a_alphas, da_alpha_dTs=da_alpha_

˓→dTs, d2a_alpha_dT2s=d2a_alpha_dT2s, T=299.0, zs=zs, one_minus_kijs=one_minus_kijs)

>>> a_alpha, da_alpha_dT, d2a_alpha_dT2

(0.58562139582, -0.001018667672, 3.56669817856e-06)
>>> a_alpha_ijs
[[0.2491099357, 0.3686123937], [0.36861239374, 0.64864958635]]
>>> da_alpha_dT_ijs
[[-0.000510202800, -0.0006937567844], [-0.000693756784, -0.00111311535]]
>>> d2a_alpha_dT2_ijs
[[1.865112885e-06, 2.4734471244e-06], [2.4734471244e-06, 3.8843319e-06]]

Compute only the alpha term itself:

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thermo.eos_mix_methods.a_alpha_and_derivatives(a_alphas, T, zs, one_minus_kijs, a_alpha_ijs=None,

a_alpha_roots=None, a_alpha_ij_roots_inv=None)

Faster implementations which do not store N^2 matrices:

thermo.eos_mix_methods.a_alpha_quadratic_terms(a_alphas, a_alpha_roots, T, zs, one_minus_kijs,
a_alpha_j_rows=None, vec0=None)
Calculates the a_alpha term for an equation of state along with the vector quantities needed to compute the
fugacities of the mixture. This routine is efficient in both numba and PyPy.
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
The secondary values are as follows:
∑︁
𝑦𝑖 (𝑎𝛼)𝑖𝑗
𝑖

Parameters
a_alphas [list[float]] EOS attractive terms, [J^2/mol^2/Pa]
a_alpha_roots [list[float]] Square roots of a_alphas; provided for speed [J/mol/Pa^0.5]
T [float] Temperature, not used, [K]
zs [list[float]] Mole fractions of each species
one_minus_kijs [list[list[float]]] One minus the constant kijs, [-]
a_alpha_j_rows [list[float], optional] EOS attractive term row destimation vector (does not need
to be zeroed, should be provided to prevent allocations), [J^2/mol^2/Pa]
vec0 [list[float], optional] Empty vector, used in internal calculations, provide to avoid the allo-
cations; does not need to be zeroed, [-]
Returns
a_alpha [float] EOS attractive term, [J^2/mol^2/Pa]
a_alpha_j_rows [list[float]] EOS attractive term row sums, [J^2/mol^2/Pa]

Notes

Tried moving the i=j loop out, no difference in speed, maybe got a bit slower in PyPy.

Examples

>>> kijs = [[0,.083],[0.083,0]]

>>> one_minus_kijs = [[1.0 - kij for kij in row] for row in kijs]
>>> zs = [0.1164203, 0.8835797]
>>> a_alphas = [0.2491099357671155, 0.6486495863528039]
>>> a_alpha_roots = [i**0.5 for i in a_alphas]
>>> a_alpha, a_alpha_j_rows = a_alpha_quadratic_terms(a_alphas, a_alpha_roots, 299.
˓→0, zs, one_minus_kijs)

>>> a_alpha, a_alpha_j_rows

(0.58562139582, [0.35469988173, 0.61604757237])

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thermo.eos_mix_methods.a_alpha_and_derivatives_quadratic_terms(a_alphas, a_alpha_roots,
da_alpha_dTs, d2a_alpha_dT2s,
T, zs, one_minus_kijs,
a_alpha_j_rows=None,
da_alpha_dT_j_rows=None)
Calculates the a_alpha term, and its first two temperature derivatives, for an equation of state along with the
vector quantities needed to compute the fugacitie and temperature derivatives of fugacities of the mixture. This
routine is efficient in both numba and PyPy.
∑︁ ∑︁
𝑎𝛼 = 𝑧𝑖 𝑧𝑗 (𝑎𝛼)𝑖𝑗
𝑖 𝑗

𝜕(𝑎𝛼) ∑︁ ∑︁ 𝜕(𝑎𝛼)𝑖𝑗
= 𝑧𝑖 𝑧𝑗
𝜕𝑇 𝑖 𝑗
𝜕𝑇

𝜕 2 (𝑎𝛼) ∑︁ ∑︁ 𝜕 2 (𝑎𝛼)𝑖𝑗
= 𝑧𝑖 𝑧𝑗
𝜕𝑇 2 𝑖 𝑗
𝜕𝑇 2
√︁
(𝑎𝛼)𝑖𝑗 = (1 − 𝑘𝑖𝑗 ) (𝑎𝛼)𝑖 (𝑎𝛼)𝑗
𝑑 𝑑
(︁ )︁
√︀ a𝛼i (𝑇 ) 𝑑𝑇 a𝛼j (𝑇 ) a𝛼j (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )
𝜕(𝑎𝛼)𝑖𝑗 a𝛼i (𝑇 ) a𝛼j (𝑇 ) (1 − 𝑘𝑖𝑗 ) 2 + 2
=
𝜕𝑇 a𝛼i (𝑇 ) a𝛼j (𝑇 )
(︂ 2
√︀ (a𝛼i (𝑇 ) 𝑑𝑇
𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇𝑑
a𝛼i (𝑇 )) (a𝛼i (𝑇 ) 𝑑𝑇
𝑑 𝑑
a𝛼j (𝑇 )+a𝛼j (𝑇 ) 𝑑𝑇 a𝛼i (𝑇 )) 𝑑𝑇
𝑑
a𝛼j (𝑇 )
2 a𝛼i (𝑇 ) a𝛼j (𝑇 ) (𝑘𝑖𝑗 − 1) 4 a𝛼i (𝑇 ) a𝛼j (𝑇 ) − 2 a𝛼j (𝑇 )
𝜕 (𝑎𝛼)𝑖𝑗
=−
𝜕𝑇 2 a𝛼i (𝑇
The secondary values are as follows:
∑︁
𝑦𝑖 (𝑎𝛼)𝑖𝑗
𝑖

∑︁ 𝜕(𝑎𝛼)𝑖𝑗
𝑦𝑖
𝑖
𝜕𝑇
Parameters
a_alphas [list[float]] EOS attractive terms, [J^2/mol^2/Pa]
a_alpha_roots [list[float]] Square roots of a_alphas; provided for speed [J/mol/Pa^0.5]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K**2]
T [float] Temperature, not used, [K]
zs [list[float]] Mole fractions of each species
one_minus_kijs [list[list[float]]] One minus the constant kijs, [-]
Returns
a_alpha [float] EOS attractive term, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific method,
[J^2/mol^2/Pa/K]

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d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-specific

method, [J^2/mol^2/Pa/K**2]
a_alpha_j_rows [list[float]] EOS attractive term row sums, [J^2/mol^2/Pa]
da_alpha_dT_j_rows [list[float]] Temperature derivative of EOS attractive term row sums,
[J^2/mol^2/Pa/K]

Examples

>>> kijs = [[0,.083],[0.083,0]]

>>> one_minus_kijs = [[1.0 - kij for kij in row] for row in kijs]
>>> zs = [0.1164203, 0.8835797]
>>> a_alphas = [0.2491099357671155, 0.6486495863528039]
>>> a_alpha_roots = [i**0.5 for i in a_alphas]
>>> da_alpha_dTs = [-0.0005102028006086241, -0.0011131153520304886]
>>> d2a_alpha_dT2s = [1.8651128859234162e-06, 3.884331923127011e-06]
>>> a_alpha_and_derivatives_quadratic_terms(a_alphas, a_alpha_roots, da_alpha_dTs,␣
˓→d2a_alpha_dT2s, 299.0, zs, one_minus_kijs)

(0.58562139582, -0.001018667672, 3.56669817856e-06, [0.35469988173, 0.61604757237],␣

˓→[-0.000672387374, -0.001064293501])

7.10 Cubic Equations of State Volume Solvers (thermo.eos_volume)

Some of the methods implemented here are numerical while others are analytical.
The cubic EOS can be rearranged into the following polynomial form:

0 = 𝑍 3 + (𝛿 ′ − 𝐵 ′ − 1)𝑍 2 + [𝜃′ + 𝜖′ − 𝛿(𝐵 ′ + 1)]𝑍 − [𝜖′ (𝐵 ′ + 1) + 𝜃′ 𝜂 ′ ]

𝑏𝑃
𝐵′ =
𝑅𝑇
𝛿𝑃
𝛿′ =
𝑅𝑇
𝑎𝛼𝑃
𝜃′ =
(𝑅𝑇 )2
(︂ )︂2
′ 𝑃
𝜖 =𝜖
𝑅𝑇
The range of pressures, temperatures, and 𝑎𝛼 values is so large that almost all analytical solutions produce huge errors
in some conditions. Because the EOS volume cannot be under b, this often results in a root being ignored where there
should have been a liquid-like root detected.
A number of plots showing the relative error in volume calculation are shown below to demonstrate how different
methods work.

• Analytical Solvers
• Numerical Solvers
• Higher-Precision Solvers

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7.10.1 Analytical Solvers

thermo.eos_volume.volume_solutions_Cardano(T, P, b, delta, epsilon, a_alpha)

Calculate the molar volume solutions to a cubic equation of state using Cardano’s formula, and a few tweaks to
improve numerical precision. This solution is quite fast in general although it involves powers or trigonometric
functions. However, it has numerical issues at many seemingly random areas in the low pressure region.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [list[float]] Three possible molar volumes, [m^3/mol]

Notes

Two sample regions where this method does not obtain the correct solution (PR EOS for hydrogen) are as follows:

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References

[1]
thermo.eos_volume.volume_solutions_fast(T, P, b, delta, epsilon, a_alpha)
Solution of this form of the cubic EOS in terms of volumes. Returns three values, all with some complex part.
This is believed to be the fastest analytical formula, and while it does not suffer from the same errors as Cardano’s
formula, it has plenty of its own numerical issues.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

Notes

Using explicit formulas, as can be derived in the following example, is faster than most numeric root finding
techniques, and finds all values explicitly. It takes several seconds.

>>> from sympy import *

>>> P, T, V, R, b, a, delta, epsilon, alpha = symbols('P, T, V, R, b, a, delta,␣
˓→epsilon, alpha')

>>> Tc, Pc, omega = symbols('Tc, Pc, omega')

>>> CUBIC = R*T/(V-b) - a*alpha/(V*V + delta*V + epsilon) - P
>>> #solve(CUBIC, V)

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A sample region where this method does not obtain the correct solution (PR EOS for methanol) is as follows:

References

[1]
thermo.eos_volume.volume_solutions_a1(T, P, b, delta, epsilon, a_alpha)
Solution of this form of the cubic EOS in terms of volumes. Returns three values, all with some complex part.
This uses an analytical solution for the cubic equation with the leading coefficient set to 1 as in the EOS case;
and the analytical solution is the one recommended by Mathematica.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

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Notes

A sample region where this method does not obtain the correct solution (PR EOS for methanol) is as follows:

Examples

Numerical precision is always challenging and has edge cases. The following results all havev imaginary com-
ponents, but depending on the math library used by the compiler even the first complex digit may not match!

>>> volume_solutions_a1(8837.07874361444, 216556124.0631852, 0.0003990176625589891,␣

˓→0.0010590390565805598, -1.5069972655436541e-07, 7.20417995032918e-15)

((0.000738308-7.5337e-20j), (-0.001186094-6.52444e-20j), (0.000127055+6.52444e-20j))

thermo.eos_volume.volume_solutions_a2(T, P, b, delta, epsilon, a_alpha)

Solution of this form of the cubic EOS in terms of volumes. Returns three values, all with some complex part.
This uses an analytical solution for the cubic equation with the leading coefficient set to 1 as in the EOS case;
and the analytical solution is the one recommended by Maple.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

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Notes

A sample region where this method does not obtain the correct solution (SRK EOS for decane) is as follows:

thermo.eos_volume.volume_solutions_numpy(T, P, b, delta, epsilon, a_alpha)

Calculate the molar volume solutions to a cubic equation of state using NumPy’s roots function, which is a power
series iterative matrix solution that is very stable but does not have full precision in some cases.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [list[float]] Three possible molar volumes, [m^3/mol]

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Notes

A sample region where this method does not obtain the correct solution (SRK EOS for ethane) is as follows:

References

[1]
thermo.eos_volume.volume_solutions_ideal(T, P, b=0.0, delta=0.0, epsilon=0.0, a_alpha=0.0)
Calculate the ideal-gas molar volume in a format compatible with the other cubic EOS solvers. The ideal gas
volume is the first element; and the secodn and third elements are zero. This is implemented to allow the ideal-gas
model to be compatible with the cubic models, whose equations do not work with parameters of zero.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float, optional] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float, optional] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float, optional] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float, optional] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [list[float]] Three possible molar volumes, [m^3/mol]

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Examples

>>> volume_solutions_ideal(T=300, P=1e7)

(0.0002494338785445972, 0.0, 0.0)

7.10.2 Numerical Solvers

thermo.eos_volume.volume_solutions_halley(T, P, b, delta, epsilon, a_alpha)

Halley’s method based solver for cubic EOS volumes based on the idea of initializing from a single liquid-like
guess which is solved precisely, deflating the cubic analytically, solving the quadratic equation for the next two
volumes, and then performing two halley steps on each of them to obtain the final solutions. This method does
not calculate imaginary roots - they are set to zero on detection. This method has been rigorously tested over a
wide range of conditions.
The method uses the standard combination of bisection to provide high and low boundaries as well, to keep the
iteration always moving forward.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[float]] Three possible molar volumes, [m^3/mol]

Notes

A sample region where this method works perfectly is shown below:

thermo.eos_volume.volume_solutions_NR(T, P, b, delta, epsilon, a_alpha, tries=0)
Newton-Raphson based solver for cubic EOS volumes based on the idea of initializing from an analytical solver.
This algorithm can only be described as a monstrous mess. It is fairly fast for most cases, but about 3x slower
than volume_solutions_halley. In the worst case this will fall back to mpmath.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
tries [int, optional] Internal parameter as this function will call itself if it needs to; number of
previous solve attempts, [-]

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Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

Notes

Sample regions where this method works perfectly are shown below:
thermo.eos_volume.volume_solutions_NR_low_P(T, P, b, delta, epsilon, a_alpha)
Newton-Raphson based solver for cubic EOS volumes designed specifically for the low-pressure regime. Seeks
only two possible solutions - an ideal gas like one, and one near the eos covolume b - as the initializations are
R*T/P and b*1.000001 .
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
tries [int, optional] Internal parameter as this function will call itself if it needs to; number of
previous solve attempts, [-]
Returns
Vs [tuple[complex]] Three possible molar volumes (third one is hardcoded to 1j), [m^3/mol]

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Notes

The algorithm is NR, with some checks that will switch the solver to brenth some of the time.

7.10.3 Higher-Precision Solvers

thermo.eos_volume.volume_solutions_mpmath(T, P, b, delta, epsilon, a_alpha, dps=50)

Solution of this form of the cubic EOS in terms of volumes, using the mpmath arbitrary precision library. The
number of decimal places returned is controlled by the dps parameter.
This function is the reference implementation which provides exactly correct solutions; other algorithms are
compared against this one.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
dps [int] Number of decimal places in the result by mpmath, [-]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

Notes

Although mpmath has a cubic solver, it has been found to fail to solve in some cases. Accordingly, the algorithm
is as follows:
Working precision is dps plus 40 digits; and if P < 1e-10 Pa, it is dps plus 400 digits. The input parameters are
converted exactly to mpf objects on input.
polyroots from mpmath is used with maxsteps=2000, and extra precision of 15 digits. If the solution does not
converge, 20 extra digits are added up to 8 times. If no solution is found, mpmath’s findroot is called on the
pressure error function using three initial guesses from another solver.
Needless to say, this function is quite slow.

References

[1]

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Examples

Test case which presented issues for PR EOS (three roots were not being returned):

>>> volume_solutions_mpmath(0.01, 1e-05, 2.5405184201558786e-05, 5.081036840311757e-

˓→05, -6.454233843151321e-10, 0.3872747173781095)

(mpf('0.0000254054613415548712260258773060137'), mpf('4.
˓→66038025602155259976574392093252'), mpf('8309.80218708657190094424659859346'))

thermo.eos_volume.volume_solutions_mpmath_float(T, P, b, delta, epsilon, a_alpha)

Simple wrapper around volume_solutions_mpmath which uses the default parameters and returns the values
as floats.
Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
dps [int] Number of decimal places in the result by mpmath, [-]
Returns
Vs [tuple[complex]] Three possible molar volumes, [m^3/mol]

Examples

Test case which presented issues for PR EOS (three roots were not being returned):

>>> volume_solutions_mpmath_float(0.01, 1e-05, 2.5405184201558786e-05, 5.

˓→081036840311757e-05, -6.454233843151321e-10, 0.3872747173781095)

((2.540546134155487e-05+0j), (4.660380256021552+0j), (8309.802187086572+0j))

thermo.eos_volume.volume_solutions_sympy(T, P, b, delta, epsilon, a_alpha)

Solution of this form of the cubic EOS in terms of volumes, using the sympy mathematical library with real
numbers.
This function is generally slow, and somehow still has more than desired error in the real and complex result.

(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )2

− 3(−𝑃 𝑏𝛿+𝑃 𝑃𝜖−𝑅𝑇 𝛿+𝑎𝛼) + 𝑃2
𝑉0 = − √︃ √︂
(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )2 3 3 2
(︁ )︁ (︁ )︁
3 3(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 27(−𝑃 𝑏𝜖−𝑅𝑇 𝜖−𝑎𝛼𝑏) 9(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 2(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )
−4 − 𝑃 + 𝑃2
+ 𝑃 − 𝑃2
+ 𝑃3
3 2 +

− 3(−𝑃 𝑏𝛿+𝑃 𝑃𝜖−𝑅𝑇 𝛿+𝑎𝛼) + (−𝑃 𝑏+𝑃 𝛿−

𝑃2
𝑉1 = − √︃ √︂
(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )2 3
(︁ )︁ (︁
3(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 27(−𝑃 𝑏𝜖−𝑅𝑇 𝜖−𝑎𝛼𝑏) 9(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 2(−𝑃 𝑏+
(︁ √ )︁ 3 −4 − + + − +
3𝑖 𝑃 𝑃2 𝑃 𝑃2
3 − 12 − 2 2

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− 3(−𝑃 𝑏𝛿+𝑃 𝑃𝜖−𝑅𝑇 𝛿+𝑎𝛼) + (−𝑃 𝑏+𝑃 𝛿−

𝑃2
𝑉2 = − √︃ √︂
(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )2 3
(︁ )︁ (︁
3(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 27(−𝑃 𝑏𝜖−𝑅𝑇 𝜖−𝑎𝛼𝑏) 9(−𝑃 𝑏+𝑃 𝛿−𝑅𝑇 )(−𝑃 𝑏𝛿+𝑃 𝜖−𝑅𝑇 𝛿+𝑎𝛼) 2(−𝑃 𝑏+
(︁ √ )︁ 3 −4 − + + − +
3𝑖 𝑃 𝑃2 𝑃 𝑃2
3 − 12 + 2 2

Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
b [float] Coefficient calculated by EOS-specific method, [m^3/mol]
delta [float] Coefficient calculated by EOS-specific method, [m^3/mol]
epsilon [float] Coefficient calculated by EOS-specific method, [m^6/mol^2]
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
Returns
Vs [tuple[sympy.Rational]] Three possible molar volumes, [m^3/mol]

Notes

The solution can be derived as follows:

>>> from sympy import *

>>> P, T, V, R, b, delta, epsilon = symbols('P, T, V, R, b, delta, epsilon')
>>> a_alpha = Symbol(r'a \alpha')
>>> CUBIC = R*T/(V-b) - a_alpha/(V*V + delta*V + epsilon) - P
>>> V_slns = solve(CUBIC, V)

References

[1]

Examples

>>> Vs = volume_solutions_sympy(0.01, 1e-05, 2.5405184201558786e-05, 5.

˓→081036840311757e-05, -6.454233843151321e-10, 0.3872747173781095)

>>> [complex(v) for v in Vs]

[(2.540546e-05+2.402202278e-12j), (4.660380256-2.40354958e-12j), (8309.80218+1.
˓→348096981e-15j)]

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7.11 Cubic Equation of State Alpha Functions

(thermo.eos_alpha_functions)

This module contains implementations of the calculation of pure-component EOS 𝑎𝛼 parameters in a vectorized way.
Functions for calculating their temperature derivatives as may be necessary are included as well.
For certain alpha functions, a class is available to provide these functions to and class that inherits from it.
A mixing rule must be used on the a_alphas to get the overall a_alpha term.

• Vectorized Alpha Functions

• Vectorized Alpha Functions With Derivatives
• Class With Alpha Functions
• Pure Alpha Functions

7.11.1 Vectorized Alpha Functions

thermo.eos_alpha_functions.PR_a_alphas_vectorized(T, Tcs, ais, kappas, a_alphas=None)

Calculates the a_alpha terms for the Peng-Robinson equation of state given the critical temperatures Tcs, con-
stants ais, and kappas.

𝑇𝑟,𝑖 )]2
√︀
𝑎𝑖 𝛼(𝑇 )𝑖 = 𝑎𝑖 [1 + 𝜅𝑖 (1 −

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
kappas [list[float]] kappa parameters of Peng-Robinson EOS; formulas vary, but the original
form uses 𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2 , [-]
a_alphas [list[float], optional] Vector for pure component a_alpha terms in the cubic EOS to be
calculated and stored in, [Pa*m^6/mol^2]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [2.0698956357716662, 2.7018068455659545, 3.3725793885832323]
>>> kappas = [0.74192743008, 0.819919992, 0.8800122140799999]
>>> PR_a_alphas_vectorized(322.29, Tcs=Tcs, ais=ais, kappas=kappas)
[2.6306811679, 3.6761503348, 4.8593286234]

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thermo.eos_alpha_functions.SRK_a_alphas_vectorized(T, Tcs, ais, ms, a_alphas=None)

Calculates the a_alpha terms for the SRK equation of state given the critical temperatures Tcs, constants ais, and
kappas.
[︃ (︃ √︃ )︃]︃2
𝑇
𝑎𝑖 𝛼(𝑇 )𝑖 = 1 + 𝑚𝑖 1−
𝑇𝑐,𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
ms [list[float]] m parameters of SRK EOS; formulas vary, but the original form uses 𝑚𝑖 =
0.480 + 1.574𝜔𝑖 − 0.176𝜔𝑖2 , [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [1.9351940385541342, 2.525982668162287, 3.1531036708059315]
>>> ms = [0.8610138239999999, 0.9436976, 1.007889024]
>>> SRK_a_alphas_vectorized(322.29, Tcs=Tcs, ais=ais, ms=ms)
[2.549485814512, 3.586598245260, 4.76614806648]

thermo.eos_alpha_functions.PRSV_a_alphas_vectorized(T, Tcs, ais, kappa0s, kappa1s, a_alphas=None)

Calculates the a_alpha terms for the Peng-Robinson-Stryjek-Vera equation of state given the critical temperatures
Tcs, constants ais, PRSV parameters kappa0s and kappa1s.
(︃(︃ (︃√︃ )︃ (︂ )︂)︃ (︃ √︃ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝑖 𝛼𝑖 = 𝑎𝑖 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 10 𝑇𝑐,𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
kappa0s [list[float]] kappa0 parameters of PRSV EOS; the original form uses 𝜅0,𝑖 =
0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3 , [-]
kappa1s [list[float]] Fit parameters, can be set to 0 if unknown [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

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Examples

>>> Tcs = [507.6]

>>> ais = [2.6923169620277805]
>>> kappa0s = [0.8074380841890093]
>>> kappa1s = [0.05104]
>>> PRSV_a_alphas_vectorized(299.0, Tcs=Tcs, ais=ais, kappa0s=kappa0s,␣
˓→kappa1s=kappa1s)

[3.81298569831]

thermo.eos_alpha_functions.PRSV2_a_alphas_vectorized(T, Tcs, ais, kappa0s, kappa1s, kappa2s,

kappa3s, a_alphas=None)
Calculates the a_alpha terms for the Peng-Robinson-Stryjek-Vera 2 equation of state given the critical tempera-
tures Tcs, constants ais, PRSV2 parameters kappa0s, `kappa1s, kappa2s, and kappa3s.
(︃(︃ √︃ )︃ (︃ (︃ (︃ √︃ )︃ (︂ )︂)︃ (︃√︃ )︃ (︂ )︂)︃ )︃2
𝑇 𝑇 𝑇 𝑇 𝑇 7
𝑎𝑖 𝛼𝑖 = 𝑎𝑖 1− 𝜅0,𝑖 + 𝜅1,𝑖 + 𝜅2,𝑖 1 − − + 𝜅3,𝑖 +1 − + +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 10

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
kappa0s [list[float]] kappa0 parameters of PRSV EOS; the original form uses 𝜅0,𝑖 =
0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3 , [-]
kappa1s [list[float]] Fit parameters, can be set to 0 if unknown [-]
kappa2s [list[float]] Fit parameters, can be set to 0 if unknown [-]
kappa3s [list[float]] Fit parameters, can be set to 0 if unknown [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

Examples

>>> PRSV2_a_alphas_vectorized(400.0, Tcs=[507.6], ais=[2.6923169620277805],␣

˓→kappa0s=[0.8074380841890093], kappa1s=[0.05104], kappa2s=[0.8634], kappa3s=[0.

˓→460])

[3.2005700986984]

thermo.eos_alpha_functions.APISRK_a_alphas_vectorized(T, Tcs, ais, S1s, S2s, a_alphas=None)

Calculates the a_alpha terms for the API SRK equation of state given the critical temperatures Tcs, constants
ais, and API parameters S1s and S2s.
[︃ √︀ ]︃2
(︁ √︀ )︁ 1 − 𝑇𝑟,𝑖
𝑎𝑖 𝛼(𝑇 )𝑖 = 𝑎𝑖 1 + 𝑆1,𝑖 1 − 𝑇𝑟,𝑖 + 𝑆2,𝑖 √︀
𝑇𝑟,𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]

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0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
S1s [list[float]] S1 parameters of API SRK EOS; regressed or estimated with 𝑆1,𝑖 = 0.48508 +
1.55171𝜔𝑖 − 0.15613𝜔𝑖2 , [-]
S2s [list[float]] S2 parameters of API SRK EOS; regressed or set to zero, [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

Examples

>>> APISRK_a_alphas_vectorized(T=430.0, Tcs=[514.0], ais=[1.2721974560809934], ␣

˓→S1s=[1.678665], S2s=[-0.216396])

[1.60465652994097]

thermo.eos_alpha_functions.RK_a_alphas_vectorized(T, Tcs, ais, a_alphas=None)

Calculates the a_alpha terms for the RK equation of state given the critical temperatures Tcs, and a parameters
ais.
𝑎𝑖
𝑎𝑖 𝛼𝑖 = √︁
𝑇
𝑇𝑐,𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [1.9351940385541342, 2.525982668162287, 3.1531036708059315]
>>> RK_a_alphas_vectorized(322.29, Tcs=Tcs, ais=ais)
[2.3362073307, 3.16943743055, 4.0825575798]

7.11.2 Vectorized Alpha Functions With Derivatives

thermo.eos_alpha_functions.PR_a_alpha_and_derivatives_vectorized(T, Tcs, ais, kappas,

a_alphas=None,
da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first two temperature derivatives for the Peng-Robinson equation of state
given the critical temperatures Tcs, constants ais, and kappas.

𝑎𝑖 𝛼(𝑇 )𝑖 = 𝑎𝑖 [1 + 𝜅𝑖 (1 − 𝑇𝑟,𝑖 )]2

√︀

𝑇 0.5
(︂ (︂ )︂ )︂
𝑑𝑎𝑖 𝛼𝑖 𝑎𝑖 𝜅𝑖
= − 0.5 0.5 𝜅𝑖 − 0.5 + 1 + 1
𝑑𝑇 𝑇 𝑇𝑐 𝑖 𝑇𝑐 𝑖

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𝑑2 𝑎𝑖 𝛼𝑖
(︂ (︂ (︂ 0.5 )︂ )︂ )︂
1 𝑇 𝜅𝑖
= 0.5𝑎 𝜅
𝑖 𝑖 − 𝜅𝑖 − 1 − 1 +
𝑑𝑇 2 𝑇 1.5 𝑇𝑐 0.5
𝑖 𝑇𝑐 0.5
𝑖 𝑇 𝑇𝑐𝑖
Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 [Pa*m^6/mol^2]
kappas [list[float]] kappa parameters of Peng-Robinson EOS; formulas vary, but the original
form uses 𝜅𝑖 = 0.37464 + 1.54226𝜔𝑖 − 0.26992𝜔𝑖2 , [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [2.0698956357716662, 2.7018068455659545, 3.3725793885832323]
>>> kappas = [0.74192743008, 0.819919992, 0.8800122140799999]
>>> PR_a_alpha_and_derivatives_vectorized(322.29, Tcs=Tcs, ais=ais, kappas=kappas)
([2.63068116797, 3.67615033489, 4.859328623453], [-0.0044497546430, -0.
˓→00638993749167, -0.0085372308846], [1.066668360e-05, 1.546687574587e-05, 2.

˓→07440632117e-05])

thermo.eos_alpha_functions.SRK_a_alpha_and_derivatives_vectorized(T, Tcs, ais, ms,

a_alphas=None,
da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first and second temperature derivatives for the SRK equation of state
given the critical temperatures Tcs, constants ais, and kappas.
[︃ (︃ √︃ )︃]︃2
𝑇
𝑎𝑖 𝛼(𝑇 )𝑖 = 1 + 𝑚𝑖 1−
𝑇𝑐,𝑖
√︃ (︃ (︃√︃ )︃ )︃
𝑑𝑎𝑖 𝛼𝑖 𝑎𝑖 𝑚𝑖 𝑇 𝑇
= 𝑚𝑖 −1 −1
𝑑𝑇 𝑇 𝑇𝑐,𝑖 𝑇 𝑐, 𝑖
√︁
𝑇
2
𝑑 𝑎𝑖 𝛼𝑖 𝑎𝑖 𝑚𝑖 𝑇𝑐,𝑖
= (𝑚𝑖 + 1)
𝑑𝑇 2 2𝑇 2
Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]

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ms [list[float]] m parameters of SRK EOS; formulas vary, but the original form uses 𝑚𝑖 =
0.480 + 1.574𝜔𝑖 − 0.176𝜔𝑖2 , [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [1.9351940385541342, 2.525982668162287, 3.1531036708059315]
>>> ms = [0.8610138239999999, 0.9436976, 1.007889024]
>>> SRK_a_alpha_and_derivatives_vectorized(322.29, Tcs=Tcs, ais=ais, ms=ms)
([2.549485814512, 3.586598245260, 4.76614806648], [-0.004915469296196, -0.
˓→00702410108423, -0.00936320876945], [1.236441916324e-05, 1.77752796719e-05, 2.

˓→37231823137e-05])

thermo.eos_alpha_functions.PRSV_a_alpha_and_derivatives_vectorized(T, Tcs, ais, kappa0s,

kappa1s, a_alphas=None,
da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first and second derivative for the Peng-Robinson-Stryjek-Vera equation
of state given the critical temperatures Tcs, constants ais, PRSV parameters kappa0s and kappa1s.
(︃(︃ (︃√︃ )︃ (︂ )︂)︃ (︃ √︃ )︃ )︃2
𝑇 𝑇 7 𝑇
𝑎𝑖 𝛼𝑖 = 𝑎𝑖 𝜅0 + 𝜅1 +1 − + − +1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 10 𝑇𝑐,𝑖

)︃ ⎛ (︃ )︃ ⎛ (︁√︁ )︁
√︃ √︃ 𝑇
𝜅1,𝑖 +1 𝜅
(︃(︃ )︃ (︃ (︃√︃ )︃ (︂ )︂)︃
𝑑𝑎𝑖 𝛼𝑖 𝑇 𝑇 𝑇 7 𝑇 𝑇𝑐,𝑖
= 𝑎𝑖 1− 𝜅0,𝑖 + 𝜅1,𝑖 +1 − + + 1 ⎝2 1 − ⎝− +
𝑑𝑇 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 10 𝑇𝑐,𝑖 𝑇𝑐,𝑖
⎛
√︁ (︂
⎛ ⎛ (︂√︁ )︂ ⎞ (︂ (︂√︁ )︂(︁ )︁)︂ ⎞2 𝑇
𝑇𝑐,𝑖
(︁ )︁ √︁
⎜ (︁√︁ )︁ 20 𝑇𝑇 +1 √︁
𝑇 10𝑇
−7
𝑇
𝑇𝑐,𝑖 10𝜅0,𝑖 −𝜅1,𝑖 𝑇
𝑇𝑐,𝑖 +1 10𝑇
𝑇𝑐,𝑖 −7
⎜ 𝑇 𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖
𝑇𝑐,𝑖 − 1
𝑎𝑖 ⎜ ⎠− ⎠ −
⎜ 𝜅1,𝑖 +
⎝ ⎝
𝑇𝑐,𝑖 𝑇 𝑇
⎝
𝑑2 𝑎𝑖 𝛼𝑖
=
𝑑𝑇 2
Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
kappa0s [list[float]] kappa0 parameters of PRSV EOS; the original form uses 𝜅0,𝑖 =
0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3 , [-]
kappa1s [list[float]] Fit parameters, can be set to 0 if unknown [-]
Returns

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a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

Examples

>>> Tcs = [507.6]

>>> ais = [2.6923169620277805]
>>> kappa0s = [0.8074380841890093]
>>> kappa1s = [0.05104]
>>> PRSV_a_alpha_and_derivatives_vectorized(299.0, Tcs=Tcs, ais=ais,␣
˓→kappa0s=kappa0s, kappa1s=kappa1s)

([3.8129856983], [-0.0069769034748], [2.00265608110e-05])

thermo.eos_alpha_functions.PRSV2_a_alpha_and_derivatives_vectorized(T, Tcs, ais, kappa0s,

kappa1s, kappa2s, kappa3s,
a_alphas=None,
da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first and second derivatives for the Peng-Robinson-Stryjek-Vera 2 equation
of state given the critical temperatures Tcs, constants ais, PRSV2 parameters kappa0s, `kappa1s, kappa2s, and
kappa3s.
(︃(︃ √︃ )︃ (︃ (︃ (︃ √︃ )︃ (︂ )︂)︃ (︃√︃ )︃ (︂ )︂)︃ )︃2
𝑇 𝑇 𝑇 𝑇 𝑇 7
𝑎𝑖 𝛼𝑖 = 𝑎𝑖 1− 𝜅0,𝑖 + 𝜅1,𝑖 + 𝜅2,𝑖 1− − + 𝜅3,𝑖 +1 − + +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 10

(︃(︃ √︃ )︃ (︃ (︃ (︃ √︃ )︃ (︂ )︂)︃ (︃√︃ )︃ (︂ )︂)︃ )︃ ⎛

𝑑𝑎𝑖 𝛼𝑖 𝑇 𝑇 𝑇 𝑇 𝑇 7
= 𝑎𝑖 1− 𝜅0,𝑖 + 𝜅1,𝑖 + 𝜅2,𝑖 1− − + 𝜅3,𝑖 +1 − + +1 ⎝
𝑑𝑇 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 10
⎛ ⎛
⎜(︁(︁ (︁ (︁√︁ )︁ (︁ )︁)︁ (︁√︁ )︁ (︁ )︁)︁ (︁√︁ )︁ )︁ ⎜
⎜ 𝑇 𝑇 𝑇 10𝑇 𝑇
⎜(︁√︁ 𝑇
𝑎𝑖 ⎜
⎜ 10𝜅0,𝑖 − 𝜅1,𝑖 + 𝜅2,𝑖 𝑇𝑐,𝑖 − 1 𝑇𝑐,𝑖 − 𝜅3,𝑖 𝑇𝑐,𝑖 + 1 𝑇𝑐,𝑖 − 7 𝑇𝑐,𝑖 − 1 − 10 ⎜
⎜ 𝑇
⎝ ⎝
𝑑2 𝑎𝑖 𝛼𝑖
=−
𝑑𝑇 2
Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
𝑅2 𝑇𝑐,𝑖
2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 0.45724 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
kappa0s [list[float]] kappa0 parameters of PRSV EOS; the original form uses 𝜅0,𝑖 =
0.378893 + 1.4897153𝜔𝑖 − 0.17131848𝜔𝑖2 + 0.0196554𝜔𝑖3 , [-]
kappa1s [list[float]] Fit parameters, can be set to 0 if unknown [-]
kappa2s [list[float]] Fit parameters, can be set to 0 if unknown [-]
kappa3s [list[float]] Fit parameters, can be set to 0 if unknown [-]

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Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

Examples

>>> PRSV2_a_alpha_and_derivatives_vectorized(400.0, Tcs=[507.6], ais=[2.

˓→6923169620277805], kappa0s=[0.8074380841890093], kappa1s=[0.05104], kappa2s=[0.

˓→8634], kappa3s=[0.460])

([3.2005700986], [-0.005301195971], [1.11181477576e-05])

thermo.eos_alpha_functions.APISRK_a_alpha_and_derivatives_vectorized(T, Tcs, ais, S1s, S2s,

a_alphas=None,
da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first two temperature derivatives for the API SRK equation of state given
the critical temperatures Tcs, constants ais, and API parameters S1s and S2s.
[︃ √︀ ]︃2
(︁ √︀ )︁ 1 − 𝑇𝑟,𝑖
𝑎𝑖 𝛼(𝑇 )𝑖 = 𝑎𝑖 1 + 𝑆1,𝑖 1 − 𝑇𝑟,𝑖 + 𝑆2,𝑖 √︀
𝑇𝑟,𝑖
(︃ (︃√︃ )︃ (︃√︃ √︃ )︃)︃ (︃ (︃√︃ )︃ √︃ (︃ (︃√︃ )︃
𝑑𝑎𝑖 𝛼𝑖 𝑇𝑐,𝑖 𝑇 𝑇 𝑇 𝑇 𝑇 𝑇
= 𝑎𝑖 2 −𝑆2,𝑖 −1+ 𝑆1,𝑖 + 𝑆2,𝑖 𝑆2,𝑖 −1 + 𝑆1,𝑖 −1 −
𝑑𝑇 𝑇 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖
(︃ √︃ √︃ √︃ √︃ √︃
𝑑2 𝑎𝑖 𝛼𝑖 1 2 𝑇 𝑇 𝑇 𝑇 2 𝑇 2
= 𝑎𝑖 3 𝑆1,𝑖 𝑇 − 𝑆1,𝑖 𝑆2,𝑖 𝑇 + 3𝑆1,𝑖 𝑆2,𝑖 𝑇𝑐,𝑖 + 𝑆1,𝑖 𝑇 − 3𝑆2,𝑖 𝑇𝑐,𝑖 + 4𝑆2,𝑖 𝑇𝑐,𝑖 + 3𝑆2,
𝑑𝑇 2 2𝑇 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖
Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
S1s [list[float]] S1 parameters of API SRK EOS; regressed or estimated with 𝑆1,𝑖 = 0.48508 +
1.55171𝜔𝑖 − 0.15613𝜔𝑖2 , [-]
S2s [list[float]] S2 parameters of API SRK EOS; regressed or set to zero, [-]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

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Examples

>>> APISRK_a_alpha_and_derivatives_vectorized(T=430.0, Tcs=[514.0], ais=[1.

˓→2721974560809934], S1s=[1.678665], S2s=[-0.216396])
([1.60465652994], [-0.0043155855337], [8.9931026263e-06])

thermo.eos_alpha_functions.RK_a_alpha_and_derivatives_vectorized(T, Tcs, ais, a_alphas=None,

da_alpha_dTs=None,
d2a_alpha_dT2s=None)
Calculates the a_alpha terms and their first and second temperature derivatives for the RK equation of state given
the critical temperatures Tcs, and a parameters ais.
𝑎𝑖
𝑎𝑖 𝛼𝑖 = √︁
𝑇
𝑇𝑐,𝑖

𝑑𝑎𝑖 𝛼𝑖 𝑎𝑖
= − √︁
𝑑𝑇 2𝑇 𝑇
𝑇𝑐,𝑖

𝑑2 𝑎𝑖 𝛼𝑖 3𝑎𝑖
=
𝑑𝑇 2
√︁
2 𝑇
4𝑇 𝑇𝑐,𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of components, [K]
0.42748·𝑅2 (𝑇𝑐,𝑖 )2
ais [list[float]] a parameters of cubic EOS, 𝑎𝑖 = 𝑃𝑐,𝑖 , [Pa*m^6/mol^2]
Returns
a_alphas [list[float]] Pure component a_alpha terms in the cubic EOS, [Pa*m^6/mol^2]
da_alpha_dTs [list[float]] First temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K)]
d2a_alpha_dT2s [list[float]] Second temperature derivative of pure component a_alpha,
[Pa*m^6/(mol^2*K^2)]

Examples

>>> Tcs = [469.7, 507.4, 540.3]

>>> ais = [1.9351940385541342, 2.525982668162287, 3.1531036708059315]
>>> RK_a_alpha_and_derivatives_vectorized(322.29, Tcs=Tcs, ais=ais)
([2.3362073307, 3.16943743055, 4.08255757984], [-0.00362438693525, -0.0049170582868,
˓→ -0.00633367088622], [1.6868597855e-05, 2.28849403652e-05, 2.94781294155e-05])

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7.11.3 Class With Alpha Functions

The class-based ones van save a little code when implementing a new EOS. If there is not a standalone function available
for an alpha function, it has not yet been accelerated in a nice vectorized way.
class thermo.eos_alpha_functions.a_alpha_base
Bases: object
class thermo.eos_alpha_functions.Almeida_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Almeida et al. (1991) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Almeida et al. (1991) [1].
Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more doc-
umentation. Three coefficients needed.
(︁ )︁⃒ ⃒𝑐 −1 (︁ 𝑇𝑐,𝑖
)︁
⃒ 2
𝑐1 − 𝑇𝑇 +1 ⃒ 𝑇𝑇 −1⃒ +𝑐3 −1+ 𝑇
⃒
𝛼=𝑒 𝑐,𝑖 𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Androulakis_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Androulakis et al. (1989)
[1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Androulakis et al. (1989)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more

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documentation. Three coefficients needed.

(︃ (︂ )︂ 23 )︃ (︃ (︂ )︂ 23 )︃2 (︃ (︂ )︂ 23 )︃3
𝑇 𝑇 𝑇
𝛼 = 𝑐1 − + 1 + 𝑐2 − + 1 + 𝑐3 − +1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Chen_Yang_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Hamid and Yang (2017) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Hamid and Yang (2017)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Seven coefficients needed.
⎛ (︂ )︂ ⎞
ln 𝑇
𝑇𝑐,𝑖
(︁ )︁
𝑇𝑐
⎝−𝑐
3 +1⎠ − 𝑇 2 +𝑐1
𝑐,𝑖
𝛼=𝑒

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Coquelet_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Coquelet et al. (2004) [1].

a_alpha_pure

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a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Coquelet et al. (2004) [1].
Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more doc-
umentation. Three coefficients needed.
(︁ )︁(︂ (︂ √︁ )︂2 (︂ √︁ )︂3 )︂2
𝑐1 − 𝑇𝑇 +1 𝑐2 − 𝑇𝑇 +1 +𝑐3 − 𝑇𝑇 +1 +1
𝑐,𝑖 𝑐,𝑖 𝑐,𝑖
𝛼=𝑒

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Gasem_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Gasem (2001) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Gasem (2001) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Three coefficients needed.
(︁ (︁ )︁𝑐 )︁(︁ )︁
3 𝑇 𝑐2
− 𝑇𝑇 +1 𝑇 +𝑐1
𝛼=𝑒 𝑐,𝑖 𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Gibbons_Laughton_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and sec-

ond derivatives according to Gibbons and Laughton
(1984) [1].

a_alpha_pure

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a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Gibbons and Laughton (1984)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Two coefficients needed.
(︂ )︂ (︃√︃ )︃
𝑇 𝑇
𝛼 = 𝑐1 − 1 + 𝑐2 −1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Haghtalab_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Haghtalab et al. (2010) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Haghtalab et al. (2010)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Three coefficients needed.
⎛ (︂ )︂ ⎞
ln 𝑇
𝑇𝑐,𝑖
(︁ )︁
𝑇𝑐
⎝−𝑐
3 +1⎠ − 𝑇 2 +𝑐1
𝑐,𝑖
𝛼=𝑒

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Harmens_Knapp_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

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thermo Documentation, Release 0.2.24

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Harmens and Knapp (1980)
[1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Harmens and Knapp (1980)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Two coefficients needed.
(︃ (︃ √︃ )︃ (︂ )︂ )︃2
𝑇 𝑇𝑐,𝑖
𝛼 = 𝑐1 − + 1 − 𝑐2 1 − +1
𝑇𝑐,𝑖 𝑇

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Heyen_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Heyen (1980) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Heyen (1980) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Two coefficients needed.
(︁ (︁ )︁𝑐 )︁
2
𝑐1 − 𝑇𝑇 +1
𝛼=𝑒 𝑐,𝑖

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References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Mathias_1983_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Mathias (1983) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Mathias (1983) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Two coefficients needed.
(︃ (︃ √︃ )︃ (︂ )︂ (︂ )︂ )︃2
𝑇 𝑇 𝑇
𝛼 = 𝑐1 − + 1 − 𝑐2 − + 0.7 − +1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Mathias_Copeman_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and sec-

ond derivatives according to Mathias and Copeman
(1983) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Mathias and Copeman (1983)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more

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documentation. Three coefficients needed.

⎛ (︃ √︃ )︃ (︃ √︃ )︃2 (︃ √︃ )︃3 ⎞2
𝑇 𝑇 𝑇
𝛼 = ⎝𝑐1 − + 1 + 𝑐2 − + 1 + 𝑐3 − + 1 + 1⎠
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure
a_alpha_and_derivatives_vectorized
a_alpha_pure
a_alphas_vectorized

a_alpha_and_derivatives_pure(T )

a_alpha_and_derivatives_vectorized(T )

a_alpha_pure(T )

a_alphas_vectorized(T )

class thermo.eos_alpha_functions.Mathias_Copeman_untruncated_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and sec-

ond derivatives according to Mathias and Copeman
(1983) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Mathias and Copeman (1983)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more

390 Chapter 7. API Reference

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documentation. Three coefficients needed.

⎛ (︃ √︃ )︃ (︃ √︃ )︃2 (︃ √︃ )︃3 ⎞2
𝑇 𝑇 𝑇
𝛼 = ⎝𝑐1 − + 1 + 𝑐2 − + 1 + 𝑐3 − + 1 + 1⎠
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Melhem_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Melhem et al. (1989) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Melhem et al. (1989) [1].
Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more doc-
umentation. Two coefficients needed.
(︁ )︁ (︂ √︁ )︂2
𝑐1 − 𝑇𝑇 +1 +𝑐2 − 𝑇𝑇 +1
𝑐,𝑖 𝑐,𝑖
𝛼=𝑒

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Poly_a_alpha
Bases: object

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives given that there is a polynomial equation
for 𝛼.
a_alpha_pure(T) Method to calculate a_alpha given that there is a
polynomial equation for 𝛼.

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a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives given that there is a polynomial equation
for 𝛼.

𝑎𝛼 = 𝑎 · poly(𝑇 )

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alpha_pure(T )
Method to calculate a_alpha given that there is a polynomial equation for 𝛼.

𝑎𝛼 = 𝑎 · poly(𝑇 )

Parameters
T [float] Temperature, [K]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
class thermo.eos_alpha_functions.Saffari_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Saffari and Zahedi (2013)
[1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Saffari and Zahedi (2013)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Three coefficients needed.
(︁ )︁ (︂ √︁ )︂
𝑇 𝑐1 𝑇
𝑇𝑐,𝑖 +𝑐2 ln 𝑇𝑐,𝑖 +𝑐3 − 𝑇𝑇 +1
𝑐,𝑖
𝛼=𝑒

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References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Schwartzentruber_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and sec-

ond derivatives according to Schwartzentruber et al.
(1990) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Schwartzentruber et al. (1990)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. Three coefficients needed.
(︃ (︃ √︃ )︃ (︃ √︃ )︃ (︂ )︃2
𝑇 2 𝑐3
)︂
𝑇 𝑇 𝑇 𝑐2
𝛼 = 𝑐4 − +1 − − +1 + + 𝑐1 + 1
𝑇𝑐,𝑖 𝑇𝑐,𝑖 𝑇 𝑐2 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Soave_1972_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Soave (1972) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Soave (1972) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Same as SRK.a_alpha_and_derivatives but slower and requiring alpha_coeffs to be set. One coeffi-

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cient needed.
(︃ (︃ √︃ )︃ )︃2
𝑇
𝛼= 𝑐0 − +1 +1
𝑇𝑐,𝑖

References

[1], [2]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Soave_1984_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Soave (1984) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Soave (1984) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Two coefficients needed.
(︂ )︂ (︂ )︂
𝑇 𝑇𝑐,𝑖
𝛼 = 𝑐1 − + 1 + 𝑐2 −1 + +1
𝑇𝑐,𝑖 𝑇

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Soave_1979_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Soave (1979) [1].

a_alpha_and_derivatives_vectorized
a_alpha_pure
a_alphas_vectorized

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a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Soave (1979) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. Three coefficients are needed.
𝑁
𝛼 = 1 + (1 − 𝑇𝑟 )(𝑀 + )
𝑇𝑟

References

[1]
a_alpha_and_derivatives_vectorized(T )

a_alpha_pure(T )

a_alphas_vectorized(T )

class thermo.eos_alpha_functions.Soave_1993_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Soave (1983) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Soave (1983) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Two coefficient needed.
(︂ )︂ (︃ √︃ )︃2
𝑇 𝑇
𝛼 = 𝑐1 − + 1 + 𝑐2 − +1 +1
𝑇𝑐,𝑖 𝑇𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Trebble_Bishnoi_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

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thermo Documentation, Release 0.2.24

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Trebble and Bishnoi (1987)
[1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Trebble and Bishnoi (1987)
[1]. Returns a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more
documentation. One coefficient needed.
(︁ )︁
𝑐1 − 𝑇𝑇 +1
𝛼=𝑒 𝑐,𝑖

References

[1]
a_alpha_pure(T )

class thermo.eos_alpha_functions.Twu91_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Twu et al. (1991) [1].
a_alpha_and_derivatives_vectorized(T) Method to calculate the pure-component a_alphas
and their first and second derivatives for TWU91 al-
pha function EOS.

a_alpha_pure
a_alphas_vectorized

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Twu et al. (1991) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Three coefficients needed.
(︂ )︂𝑐3 (𝑐2 −1) (︁ (︁ )︁𝑐 𝑐 )︁
𝑇 𝑐1 − 𝑇𝑇
2 3
+1
𝛼= 𝑒 𝑐,𝑖
𝑇𝑐,𝑖

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References

[1]
a_alpha_and_derivatives_vectorized(T )
Method to calculate the pure-component a_alphas and their first and second derivatives for TWU91 alpha
function EOS. This vectorized implementation is added for extra speed.
(︂ )︂𝑐3 (𝑐2 −1) (︁ (︁ )︁𝑐 𝑐 )︁
𝑇 𝑐1 − 𝑇𝑇
2 3
+1
𝛼= 𝑒 𝑐,𝑖
𝑇𝑐,𝑖

Parameters
T [float] Temperature, [K]
Returns
a_alphas [list[float]] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dTs [list[float]] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2s [list[float]] Second temperature derivative of coefficient calculated by
EOS-specific method, [J^2/mol^2/Pa/K**2]
a_alpha_pure(T )

a_alphas_vectorized(T )

class thermo.eos_alpha_functions.TwuPR95_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for the Twu alpha function.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for the Twu alpha function.

a_alpha_and_derivatives_vectorized
a_alphas_vectorized

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for the Twu alpha function. Uses the set values
of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:

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L0, M0, N0 = 0.401219, 4.963070, -0.2;

L1, M1, N1 = 0.024955, 1.248089, -8.
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
The derivatives are somewhat long and are not described here for brevity; they are obtainable from the
following SymPy expression.

>>> from sympy import *

>>> T, Tc, omega, N1, N0, M1, M0, L1, L0 = symbols('T, Tc, omega, N1, N0, M1,␣
˓→M0, L1, L0')

>>> Tr = T/Tc
>>> alpha0 = Tr**(N0*(M0-1))*exp(L0*(1-Tr**(N0*M0)))
>>> alpha1 = Tr**(N1*(M1-1))*exp(L1*(1-Tr**(N1*M1)))
>>> alpha = alpha0 + omega*(alpha1-alpha0)
>>> diff(alpha, T)
>>> diff(alpha, T, T)

a_alpha_and_derivatives_vectorized(T )

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for the Twu alpha function. Uses the set values of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.125283, 0.911807, 1.948150;
L1, M1, N1 = 0.511614, 0.784054, 2.812520
For supercritical conditions:
L0, M0, N0 = 0.401219, 4.963070, -0.2;
L1, M1, N1 = 0.024955, 1.248089, -8.
Parameters
T [float] Temperature at which to calculate the value, [-]

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Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
a_alphas_vectorized(T )

class thermo.eos_alpha_functions.TwuSRK95_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

Methods

a_alpha_and_derivatives_pure(T) Method to calculate 𝑎𝛼 and its first and second

derivatives for the Twu alpha function.
a_alpha_pure(T) Method to calculate 𝑎𝛼 for the Twu alpha function.

a_alpha_and_derivatives_vectorized
a_alphas_vectorized

a_alpha_and_derivatives_pure(T )
Method to calculate 𝑎𝛼 and its first and second derivatives for the Twu alpha function. Uses the set values
of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
T [float] Temperature at which to calculate the values, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]
da_alpha_dT [float] Temperature derivative of coefficient calculated by EOS-specific
method, [J^2/mol^2/Pa/K]
d2a_alpha_dT2 [float] Second temperature derivative of coefficient calculated by EOS-
specific method, [J^2/mol^2/Pa/K^2]

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Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
The derivatives are somewhat long and are not described here for brevity; they are obtainable from the
following SymPy expression.

>>> from sympy import *

>>> T, Tc, omega, N1, N0, M1, M0, L1, L0 = symbols('T, Tc, omega, N1, N0, M1,␣
˓→M0, L1, L0')

>>> Tr = T/Tc
>>> alpha0 = Tr**(N0*(M0-1))*exp(L0*(1-Tr**(N0*M0)))
>>> alpha1 = Tr**(N1*(M1-1))*exp(L1*(1-Tr**(N1*M1)))
>>> alpha = alpha0 + omega*(alpha1-alpha0)
>>> diff(alpha, T)
>>> diff(alpha, T, T)

a_alpha_and_derivatives_vectorized(T )

a_alpha_pure(T )
Method to calculate 𝑎𝛼 for the Twu alpha function. Uses the set values of Tc, omega and a.

𝛼 = 𝛼(0) + 𝜔(𝛼(1) − 𝛼(0) )

𝛼(𝑖) = 𝑇𝑟𝑁 (𝑀 −1) exp[𝐿(1 − 𝑇𝑟𝑁 𝑀 )]

For sub-critical conditions:
L0, M0, N0 = 0.141599, 0.919422, 2.496441
L1, M1, N1 = 0.500315, 0.799457, 3.291790
For supercritical conditions:
L0, M0, N0 = 0.441411, 6.500018, -0.20
L1, M1, N1 = 0.032580, 1.289098, -8.0
Parameters
T [float] Temperature at which to calculate the value, [-]
Returns
a_alpha [float] Coefficient calculated by EOS-specific method, [J^2/mol^2/Pa]

Notes

This method does not alter the object’s state and the temperature provided can be a different than that of
the object.
a_alphas_vectorized(T )

class thermo.eos_alpha_functions.Yu_Lu_a_alpha
Bases: thermo.eos_alpha_functions.a_alpha_base

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Methods

a_alpha_and_derivatives_pure(T) Method to calculate a_alpha and its first and second

derivatives according to Yu and Lu (1987) [1].

a_alpha_pure

a_alpha_and_derivatives_pure(T )
Method to calculate a_alpha and its first and second derivatives according to Yu and Lu (1987) [1]. Returns
a_alpha, da_alpha_dT, and d2a_alpha_dT2. See GCEOS.a_alpha_and_derivatives for more documenta-
tion. Four coefficients needed.
(︁ )︁(︂ 2 )︂
𝑇 𝑐3 𝑇𝑐
𝑐4 − 𝑇𝑇 +1 𝑇 𝑐2
+ 𝑇 2 +𝑐1
𝑐,𝑖 𝑐,𝑖
𝛼 = 10

References

[1]
a_alpha_pure(T )

7.11.4 Pure Alpha Functions

thermo.eos_alpha_functions.Twu91_alpha_pure(T, Tc, c0, c1, c2)

thermo.eos_alpha_functions.Soave_1972_alpha_pure(T, Tc, c0)

thermo.eos_alpha_functions.Soave_1979_alpha_pure(T, Tc, M, N)

thermo.eos_alpha_functions.Heyen_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Harmens_Knapp_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Mathias_1983_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Mathias_Copeman_untruncated_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Gibbons_Laughton_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Soave_1984_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Yu_Lu_alpha_pure(T, Tc, c1, c2, c3, c4)

thermo.eos_alpha_functions.Trebble_Bishnoi_alpha_pure(T, Tc, c1)

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thermo.eos_alpha_functions.Melhem_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Androulakis_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Schwartzentruber_alpha_pure(T, Tc, c1, c2, c3, c4)

thermo.eos_alpha_functions.Almeida_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Soave_1993_alpha_pure(T, Tc, c1, c2)

thermo.eos_alpha_functions.Gasem_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Coquelet_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Haghtalab_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Saffari_alpha_pure(T, Tc, c1, c2, c3)

thermo.eos_alpha_functions.Chen_Yang_alpha_pure(T, Tc, omega, c1, c2, c3, c4, c5, c6, c7)

7.12 Equilibrium State (thermo.equilibrium)

This module contains an object designed to store the result of a flash calculation and provide convinient access to all
properties of the calculated phases and bulks.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• EquilibriumState

7.12.1 EquilibriumState

class thermo.equilibrium.EquilibriumState(T, P, zs, gas, liquids, solids, betas, flash_specs=None,

flash_convergence=None, constants=None,
correlations=None, flasher=None,
settings=<thermo.bulk.BulkSettings object>)
Class to represent a thermodynamic equilibrium state with one or more phases in it. This object is designed to
be the output of the thermo.flash.Flash interface and to provide easy acess to all properties of the mixture.
Properties like Cp are calculated using the mixing rules configured by the BulkSettings object. For states with
a single phase, this will always reduce to the properties of that phase.
This interface allows calculation of thermodynamic properties, and transport properties. Both molar and mass
outputs are provided, as separate calls (ex. Cp and Cp_mass).
Parameters
T [float] Temperature of state, [K]

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P [float] Pressure of state, [Pa]

zs [list[float]] Overall mole fractions of all species in the state, [-]
gas [Phase] The calcualted gas phase object, if one was found, [-]
liquids [list[Phase]] A list of liquid phase objects, if any were found, [-]
solids [list[Phase]] A list of solid phase objects, if any were found, [-]
betas [list[float]] Molar phase fractions of every phase, ordered [gas beta, liquid beta0, liquid
beta1, . . . , solid beta0, solid beta1, . . . ]
flash_specs [dict[str][float], optional] A dictionary containing the specifications for the flash
calculations, [-]
flash_convergence [dict[str][float], optional] A dictionary containing the convergence results
for the flash calculations; this is to help support development of the library only and the
contents of this dictionary is subject to change, [-]
constants [ChemicalConstantsPackage, optional] Package of chemical constants; all cases
these properties are accessible as attributes of this object, [-] EquilibriumState object, [-]
correlations [PropertyCorrelationsPackage, optional] Package of chemical T-dependent
properties; these properties are accessible as attributes of this object object, [-]
flasher [Flash object, optional] This reference can be provided to this object to allow the object
to return properties which are themselves calculated from results of flash calculations, [-]
settings [BulkSettings, optional] Object containing settings for calculating bulk and transport
properties, [-]

Examples

The following sample shows a flash for the CO2-n-hexane system with all constants provided, using no data from
thermo.

>>> from thermo import *

>>> constants = ChemicalConstantsPackage(names=['carbon dioxide', 'hexane'], CASs=[
˓→'124-38-9', '110-54-3'], MWs=[44.0095, 86.17536], omegas=[0.2252, 0.2975],␣

˓→Pcs=[7376460.0, 3025000.0], Tbs=[194.67, 341.87], Tcs=[304.2, 507.6], Tms=[216.65,

˓→ 178.075])

>>> correlations = PropertyCorrelationsPackage(constants=constants, skip_

˓→missing=True,

... ␣
˓→HeatCapacityGases=[HeatCapacityGas(poly_fit=(50.0, 1000.0, [-3.1115474168865828e-

˓→21, 1.39156078498805e-17, -2.5430881416264243e-14, 2.4175307893014295e-11, -1.

˓→2437314771044867e-08, 3.1251954264658904e-06, -0.00021220221928610925, 0.

˓→000884685506352987, 29.266811602924644])),

... ␣
˓→HeatCapacityGas(poly_fit=(200.0, 1000.0, [1.3740654453881647e-21, -8.

˓→344496203280677e-18, 2.2354782954548568e-14, -3.4659555330048226e-11, 3.

˓→410703030634579e-08, -2.1693611029230923e-05, 0.008373280796376588, -1.

˓→356180511425385, 175.67091124888998]))])

>>> eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.

˓→omegas}

>>> gas = CEOSGas(PRMIX, eos_kwargs, HeatCapacityGases=correlations.

˓→HeatCapacityGases)

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(continued from previous page)

>>> liq = CEOSLiquid(PRMIX, eos_kwargs, HeatCapacityGases=correlations.
˓→HeatCapacityGases)

>>> flasher = FlashVL(constants, correlations, liquid=liq, gas=gas)

>>> state = flasher.flash(P=1e5, T=196.0, zs=[0.5, 0.5])
>>> type(state) is EquilibriumState
True
>>> state.phase_count
2
>>> state.bulk.Cp()
108.3164692
>>> state.flash_specs
{'zs': [0.5, 0.5], 'T': 196.0, 'P': 100000.0}
>>> state.Tms
[216.65, 178.075]
>>> state.liquid0.H()
-34376.4853
>>> state.gas.H()
-3608.0551

Attributes
gas_count [int] Number of gas phases present (0 or 1), [-]
liquid_count [int] Number of liquid phases present, [-]
solid_count [int] Number of solid phases present, [-]
phase_count [int] Number of phases present, [-]
gas_beta [float] Molar phase fraction of the gas phase; 0 if no gas phase is present, [-]
liquids_betas [list[float]] Liquid molar phase fractions, [-]
solids_betas [list[float]] Solid molar phase fractions, [-]
liquid_zs [list[float]] Overall mole fractions of each component in the overall liquid phase, [-]
liquid_bulk [Bulk] Liquid phase bulk, [-]
solid_zs [list[float]] Overall mole fractions of each component in the overall solid phase, [-]
solid_bulk [Bulk] Solid phase bulk, [-]
bulk [Bulk] Overall phase bulk, [-]
IDs Alias of CASs.
LF Method to return the liquid fraction of the equilibrium state.
VF Method to return the vapor fraction of the equilibrium state.
betas_liquids Method to calculate and return the fraction of the liquid phase that each liquid
phase is, by molar phase fraction.
betas_mass Method to calculate and return the mass fraction of all of the phases in the system.
betas_mass_liquids Method to calculate and return the fraction of the liquid phase that each
liquid phase is, by mass phase fraction.
betas_mass_states Method to return the mass phase fractions of each of the three fundamen-
tal types of phases.

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betas_states Method to return the molar phase fractions of each of the three fundamental
types of phases.
betas_volume Method to calculate and return the volume fraction of all of the phases in the
system.
betas_volume_liquids Method to calculate and return the fraction of the liquid phase that
each liquid phase is, by volume phase fraction.
betas_volume_states Method to return the volume phase fractions of each of the three fun-
damental types of phases.
heaviest_liquid The liquid-like phase with the highest mass density, [-]
lightest_liquid The liquid-like phase with the lowest mass density, [-]
phase Method to calculate and return a string representing the phase of the mixture.
quality Method to return the mass vapor fraction of the equilibrium state.
water_index The index of the component water in the components.
water_phase The liquid-like phase with the highest water mole fraction, [-]
water_phase_index The liquid-like phase with the highest mole fraction of water, [-]
atomss Breakdown of each component into its elements and their counts, as a dict, [-].
Carcinogens Status of each component in cancer causing registries, [-].
CASs CAS registration numbers for each component, [-].
Ceilings Ceiling exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
charges Charge number (valence) for each component, [-].
conductivities Electrical conductivities for each component, [S/m].
dipoles Dipole moments for each component, [debye].
economic_statuses Status of each component in in relation to import and export from various
regions, [-].
formulas Formulas of each component, [-].
Gfgs Ideal gas standard molar Gibbs free energy of formation for each component, [J/mol].
Gfgs_mass Ideal gas standard Gibbs free energy of formation for each component, [J/kg].
GWPs Global Warming Potentials for each component (impact/mass chemical)/(impact/mass
CO2), [-].
Hcs Higher standard molar heats of combustion for each component, [J/mol].
Hcs_lower Lower standard molar heats of combustion for each component, [J/mol].
Hcs_lower_mass Lower standard heats of combustion for each component, [J/kg].
Hcs_mass Higher standard heats of combustion for each component, [J/kg].
Hfgs Ideal gas standard molar enthalpies of formation for each component, [J/mol].
Hfgs_mass Ideal gas standard enthalpies of formation for each component, [J/kg].
Hfus_Tms Molar heats of fusion for each component at their respective melting points, [J/mol].
Hfus_Tms_mass Heats of fusion for each component at their respective melting points, [J/kg].
Hsub_Tts Heats of sublimation for each component at their respective triple points, [J/mol].

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Hsub_Tts_mass Heats of sublimation for each component at their respective triple points,
[J/kg].
Hvap_298s Molar heats of vaporization for each component at 298.15 K, [J/mol].
Hvap_298s_mass Heats of vaporization for each component at 298.15 K, [J/kg].
Hvap_Tbs Molar heats of vaporization for each component at their respective normal boiling
points, [J/mol].
Hvap_Tbs_mass Heats of vaporization for each component at their respective normal boiling
points, [J/kg].
InChI_Keys InChI Keys for each component, [-].
InChIs InChI strings for each component, [-].
legal_statuses Status of each component in in relation to import and export rules from var-
ious regions, [-].
LFLs Lower flammability limits for each component, [-].
logPs Octanol-water partition coefficients for each component, [-].
molecular_diameters Lennard-Jones molecular diameters for each component, [angstrom].
MWs Similatiry variables for each component, [g/mol].
names Names for each component, [-].
aliases Aliases for each component, [-].
ODPs Ozone Depletion Potentials for each component (impact/mass chemical)/(impact/mass
CFC-11), [-].
omegas Acentric factors for each component, [-].
Parachors Parachors for each component, [N^0.25*m^2.75/mol].
Pcs Critical pressures for each component, [Pa].
phase_STPs Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
Psat_298s Vapor pressures for each component at 298.15 K, [Pa].
PSRK_groups PSRK subgroup: count groups for each component, [-].
Pts Triple point pressures for each component, [Pa].
PubChems Pubchem IDs for each component, [-].
rhocs Molar densities at the critical point for each component, [mol/m^3].
rhocs_mass Densities at the critical point for each component, [kg/m^3].
rhol_STPs Molar liquid densities at STP for each component, [mol/m^3].
rhol_STPs_mass Liquid densities at STP for each component, [kg/m^3].
RIs Refractive indexes for each component, [-].
S0gs Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component, [J/(mol*K)].
S0gs_mass Ideal gas absolute entropies at 298.15 K at 1 atm for each component, [J/(kg*K)].
Sfgs Ideal gas standard molar entropies of formation for each component, [J/(mol*K)].
Sfgs_mass Ideal gas standard entropies of formation for each component, [J/(kg*K)].
similarity_variables Similarity variables for each component, [mol/g].

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Skins Whether each compound can be absorbed through the skin or not, [-].
smiless SMILES identifiers for each component, [-].
STELs Short term exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
StielPolars Stiel polar factors for each component, [-].
Stockmayers Lennard-Jones Stockmayer parameters (depth of potential-energy minimum over
k) for each component, [K].
Tautoignitions Autoignition temperatures for each component, [K].
Tbs Boiling temperatures for each component, [K].
Tcs Critical temperatures for each component, [K].
Tflashs Flash point temperatures for each component, [K].
Tms Melting temperatures for each component, [K].
Tts Triple point temperatures for each component, [K].
TWAs Time-weighted average exposure limits to chemicals (and their units; ppm or mg/m^3),
[various].
UFLs Upper flammability limits for each component, [-].
UNIFAC_Dortmund_groups UNIFAC_Dortmund_group: count groups for each component, [-
].
UNIFAC_groups UNIFAC_group: count groups for each component, [-].
Van_der_Waals_areas Unnormalized Van der Waals areas for each component, [m^2/mol].
Van_der_Waals_volumes Unnormalized Van der Waals volumes for each component,
[m^3/mol].
Vcs Critical molar volumes for each component, [m^3/mol].
Vml_STPs Liquid molar volumes for each component at STP, [m^3/mol].
Vml_Tms Liquid molar volumes for each component at their respective melting points,
[m^3/mol].
Zcs Critical compressibilities for each component, [-].
UNIFAC_Rs UNIFAC R parameters for each component, [-].
UNIFAC_Qs UNIFAC Q parameters for each component, [-].
rhos_Tms Solid molar densities for each component at their respective melting points,
[mol/m^3].
Vms_Tms Solid molar volumes for each component at their respective melting points, [m^3/mol].
rhos_Tms_mass Solid mass densities for each component at their melting point, [kg/m^3].
solubility_parameters Solubility parameters for each component at 298.15 K, [Pa^0.5].
Vml_60Fs Liquid molar volumes for each component at 60 °F, [m^3/mol].
rhol_60Fs Liquid molar densities for each component at 60 °F, [mol/m^3].
rhol_60Fs_mass Liquid mass densities for each component at 60 °F, [kg/m^3].
conductivity_Ts Temperatures at which the electrical conductivities for each component
were measured, [K].

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RI_Ts Temperatures at which the refractive indexes were reported for each component, [K].
Vmg_STPs Gas molar volumes for each component at STP; metastable if normally another state,
[m^3/mol].
rhog_STPs Molar gas densities at STP for each component; metastable if normally another
state, [mol/m^3].
rhog_STPs_mass Gas densities at STP for each component; metastable if normally another
state, [kg/m^3].
sigma_STPs Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or the satura-
tion pressure, [N/m].
sigma_Tms Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
sigma_Tbs Liquid-air surface tensions at the normal boiling point and 101325 Pa, [N/m].
Hf_STPs Standard state molar enthalpies of formation for each component, [J/mol].
Hf_STPs_mass Standard state mass enthalpies of formation for each component, [J/kg].
VaporPressures Wrapper to obtain the list of VaporPressures objects of the associated
PropertyCorrelationsPackage.
VolumeLiquids Wrapper to obtain the list of VolumeLiquids objects of the associated
PropertyCorrelationsPackage.
VolumeGases Wrapper to obtain the list of VolumeGases objects of the associated
PropertyCorrelationsPackage.
VolumeSolids Wrapper to obtain the list of VolumeSolids objects of the associated
PropertyCorrelationsPackage.
HeatCapacityGases Wrapper to obtain the list of HeatCapacityGases objects of the associated
PropertyCorrelationsPackage.
HeatCapacitySolids Wrapper to obtain the list of HeatCapacitySolids objects of the associ-
ated PropertyCorrelationsPackage.
HeatCapacityLiquids Wrapper to obtain the list of HeatCapacityLiquids objects of the asso-
ciated PropertyCorrelationsPackage.
EnthalpyVaporizations Wrapper to obtain the list of EnthalpyVaporizations objects of the
associated PropertyCorrelationsPackage.
EnthalpySublimations Wrapper to obtain the list of EnthalpySublimations objects of the as-
sociated PropertyCorrelationsPackage.
SublimationPressures Wrapper to obtain the list of SublimationPressures objects of the as-
sociated PropertyCorrelationsPackage.
PermittivityLiquids Wrapper to obtain the list of PermittivityLiquids objects of the associ-
ated PropertyCorrelationsPackage.
ViscosityLiquids Wrapper to obtain the list of ViscosityLiquids objects of the associated
PropertyCorrelationsPackage.
ViscosityGases Wrapper to obtain the list of ViscosityGases objects of the associated
PropertyCorrelationsPackage.
ThermalConductivityLiquids Wrapper to obtain the list of ThermalConductivityLiquids
objects of the associated PropertyCorrelationsPackage.

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ThermalConductivityGases Wrapper to obtain the list of ThermalConductivityGases objects

of the associated PropertyCorrelationsPackage.
SurfaceTensions Wrapper to obtain the list of SurfaceTensions objects of the associated
PropertyCorrelationsPackage.
VolumeGasMixture Wrapper to obtain the list of VolumeGasMixture objects of the associated
PropertyCorrelationsPackage.
VolumeLiquidMixture Wrapper to obtain the list of VolumeLiquidMixture objects of the as-
sociated PropertyCorrelationsPackage.
VolumeSolidMixture Wrapper to obtain the list of VolumeSolidMixture objects of the asso-
ciated PropertyCorrelationsPackage.
HeatCapacityGasMixture Wrapper to obtain the list of HeatCapacityGasMixture objects of
the associated PropertyCorrelationsPackage.
HeatCapacityLiquidMixture Wrapper to obtain the list of HeatCapacityLiquidMixture ob-
jects of the associated PropertyCorrelationsPackage.
HeatCapacitySolidMixture Wrapper to obtain the list of HeatCapacitySolidMixture objects
of the associated PropertyCorrelationsPackage.
ViscosityGasMixture Wrapper to obtain the list of ViscosityGasMixture objects of the asso-
ciated PropertyCorrelationsPackage.
ViscosityLiquidMixture Wrapper to obtain the list of ViscosityLiquidMixture objects of
the associated PropertyCorrelationsPackage.
ThermalConductivityGasMixture Wrapper to obtain the list of ThermalConductivityGas-
Mixture objects of the associated PropertyCorrelationsPackage.
ThermalConductivityLiquidMixture Wrapper to obtain the list of ThermalConductiv-
ityLiquidMixture objects of the associated PropertyCorrelationsPackage.
SurfaceTensionMixture Wrapper to obtain the list of SurfaceTensionMixture objects of the
associated PropertyCorrelationsPackage.

Methods

A() Method to calculate and return the Helmholtz energy

of the phase.
API([phase]) Method to calculate and return the API of the phase.
A_dep() Method to calculate and return the departure
Helmholtz energy of the phase.
A_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas Helmholtz energy of this phase
and the Helmholtz energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
A_dep_mass() Method to calculate and return the departure mass
Helmholtz energy of the phase.
A_flow([phase]) Method to return the flow rate of Helmholtz energy
of this phase.
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A_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas
Helmholtz energy of formation of the phase (as if
the phase was an ideal gas).
A_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass Helmholtz energy of the phase.
A_ideal_gas([phase]) Method to calculate and return the ideal-gas
Helmholtz energy of the phase.
A_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Helmholtz energy of the phase.
A_mass([phase]) Method to calculate and return mass Helmholtz en-
ergy of the phase.
A_reactive() Method to calculate and return the Helmholtz free en-
ergy of the phase on a reactive basis.
A_reactive_mass() Method to calculate and return mass Helmholtz en-
ergy on a reactive basis of the phase.
Actinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Actinium, [atoms/s]
Actinium_atom_flow() Method to calculate and return the mole flow that is
Actinium, [mol/s]
Actinium_atom_fraction() Method to calculate and return the mole fraction that
is Actinium element, [-]
Actinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Actinium element, [kg/s]
Actinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Actinium element, [-]
Aluminium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Aluminium, [atoms/s]
Aluminium_atom_flow() Method to calculate and return the mole flow that is
Aluminium, [mol/s]
Aluminium_atom_fraction() Method to calculate and return the mole fraction that
is Aluminium element, [-]
Aluminium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Aluminium element, [kg/s]
Aluminium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Aluminium element, [-]
Americium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Americium, [atoms/s]
Americium_atom_flow() Method to calculate and return the mole flow that is
Americium, [mol/s]
Americium_atom_fraction() Method to calculate and return the mole fraction that
is Americium element, [-]
Americium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Americium element, [kg/s]
Americium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Americium element, [-]
Antimony_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Antimony, [atoms/s]
Antimony_atom_flow() Method to calculate and return the mole flow that is
Antimony, [mol/s]
Antimony_atom_fraction() Method to calculate and return the mole fraction that
is Antimony element, [-]
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Antimony_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Antimony element, [kg/s]
Antimony_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Antimony element, [-]
Argon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Argon, [atoms/s]
Argon_atom_flow() Method to calculate and return the mole flow that is
Argon, [mol/s]
Argon_atom_fraction() Method to calculate and return the mole fraction that
is Argon element, [-]
Argon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Argon element, [kg/s]
Argon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Argon element, [-]
Arsenic_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Arsenic, [atoms/s]
Arsenic_atom_flow() Method to calculate and return the mole flow that is
Arsenic, [mol/s]
Arsenic_atom_fraction() Method to calculate and return the mole fraction that
is Arsenic element, [-]
Arsenic_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Arsenic element, [kg/s]
Arsenic_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Arsenic element, [-]
Astatine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Astatine, [atoms/s]
Astatine_atom_flow() Method to calculate and return the mole flow that is
Astatine, [mol/s]
Astatine_atom_fraction() Method to calculate and return the mole fraction that
is Astatine element, [-]
Astatine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Astatine element, [kg/s]
Astatine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Astatine element, [-]
Barium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Barium, [atoms/s]
Barium_atom_flow() Method to calculate and return the mole flow that is
Barium, [mol/s]
Barium_atom_fraction() Method to calculate and return the mole fraction that
is Barium element, [-]
Barium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Barium element, [kg/s]
Barium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Barium element, [-]
Berkelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Berkelium, [atoms/s]
Berkelium_atom_flow() Method to calculate and return the mole flow that is
Berkelium, [mol/s]
Berkelium_atom_fraction() Method to calculate and return the mole fraction that
is Berkelium element, [-]
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Berkelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Berkelium element, [kg/s]
Berkelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Berkelium element, [-]
Beryllium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Beryllium, [atoms/s]
Beryllium_atom_flow() Method to calculate and return the mole flow that is
Beryllium, [mol/s]
Beryllium_atom_fraction() Method to calculate and return the mole fraction that
is Beryllium element, [-]
Beryllium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Beryllium element, [kg/s]
Beryllium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Beryllium element, [-]
Bismuth_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bismuth, [atoms/s]
Bismuth_atom_flow() Method to calculate and return the mole flow that is
Bismuth, [mol/s]
Bismuth_atom_fraction() Method to calculate and return the mole fraction that
is Bismuth element, [-]
Bismuth_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bismuth element, [kg/s]
Bismuth_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bismuth element, [-]
Bohrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bohrium, [atoms/s]
Bohrium_atom_flow() Method to calculate and return the mole flow that is
Bohrium, [mol/s]
Bohrium_atom_fraction() Method to calculate and return the mole fraction that
is Bohrium element, [-]
Bohrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bohrium element, [kg/s]
Bohrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bohrium element, [-]
Boron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Boron, [atoms/s]
Boron_atom_flow() Method to calculate and return the mole flow that is
Boron, [mol/s]
Boron_atom_fraction() Method to calculate and return the mole fraction that
is Boron element, [-]
Boron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Boron element, [kg/s]
Boron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Boron element, [-]
Bromine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bromine, [atoms/s]
Bromine_atom_flow() Method to calculate and return the mole flow that is
Bromine, [mol/s]
Bromine_atom_fraction() Method to calculate and return the mole fraction that
is Bromine element, [-]
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Bromine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bromine element, [kg/s]
Bromine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bromine element, [-]
Cadmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cadmium, [atoms/s]
Cadmium_atom_flow() Method to calculate and return the mole flow that is
Cadmium, [mol/s]
Cadmium_atom_fraction() Method to calculate and return the mole fraction that
is Cadmium element, [-]
Cadmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cadmium element, [kg/s]
Cadmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cadmium element, [-]
Caesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Caesium, [atoms/s]
Caesium_atom_flow() Method to calculate and return the mole flow that is
Caesium, [mol/s]
Caesium_atom_fraction() Method to calculate and return the mole fraction that
is Caesium element, [-]
Caesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Caesium element, [kg/s]
Caesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Caesium element, [-]
Calcium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Calcium, [atoms/s]
Calcium_atom_flow() Method to calculate and return the mole flow that is
Calcium, [mol/s]
Calcium_atom_fraction() Method to calculate and return the mole fraction that
is Calcium element, [-]
Calcium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Calcium element, [kg/s]
Calcium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Calcium element, [-]
Californium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Californium, [atoms/s]
Californium_atom_flow() Method to calculate and return the mole flow that is
Californium, [mol/s]
Californium_atom_fraction() Method to calculate and return the mole fraction that
is Californium element, [-]
Californium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Californium element, [kg/s]
Californium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Californium element, [-]
Carbon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Carbon, [atoms/s]
Carbon_atom_flow() Method to calculate and return the mole flow that is
Carbon, [mol/s]
Carbon_atom_fraction() Method to calculate and return the mole fraction that
is Carbon element, [-]
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Carbon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Carbon element, [kg/s]
Carbon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Carbon element, [-]
Cerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cerium, [atoms/s]
Cerium_atom_flow() Method to calculate and return the mole flow that is
Cerium, [mol/s]
Cerium_atom_fraction() Method to calculate and return the mole fraction that
is Cerium element, [-]
Cerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cerium element, [kg/s]
Cerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cerium element, [-]
Chlorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chlorine, [atoms/s]
Chlorine_atom_flow() Method to calculate and return the mole flow that is
Chlorine, [mol/s]
Chlorine_atom_fraction() Method to calculate and return the mole fraction that
is Chlorine element, [-]
Chlorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chlorine element, [kg/s]
Chlorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chlorine element, [-]
Chromium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chromium, [atoms/s]
Chromium_atom_flow() Method to calculate and return the mole flow that is
Chromium, [mol/s]
Chromium_atom_fraction() Method to calculate and return the mole fraction that
is Chromium element, [-]
Chromium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chromium element, [kg/s]
Chromium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chromium element, [-]
Cobalt_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cobalt, [atoms/s]
Cobalt_atom_flow() Method to calculate and return the mole flow that is
Cobalt, [mol/s]
Cobalt_atom_fraction() Method to calculate and return the mole fraction that
is Cobalt element, [-]
Cobalt_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cobalt element, [kg/s]
Cobalt_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cobalt element, [-]
Copernicium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copernicium, [atoms/s]
Copernicium_atom_flow() Method to calculate and return the mole flow that is
Copernicium, [mol/s]
Copernicium_atom_fraction() Method to calculate and return the mole fraction that
is Copernicium element, [-]
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Copernicium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copernicium element, [kg/s]
Copernicium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copernicium element, [-]
Copper_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copper, [atoms/s]
Copper_atom_flow() Method to calculate and return the mole flow that is
Copper, [mol/s]
Copper_atom_fraction() Method to calculate and return the mole fraction that
is Copper element, [-]
Copper_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copper element, [kg/s]
Copper_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copper element, [-]
Cp() Method to calculate and return the constant-
temperature and constant phase-fraction heat
capacity of the bulk phase.
Cp_Cv_ratio() Method to calculate and return the Cp/Cv ratio of the
phase.
Cp_Cv_ratio_ideal_gas([phase]) Method to calculate and return the ratio of the ideal-
gas heat capacity to its constant-volume heat capac-
ity.
Cp_dep([phase]) Method to calculate and return the difference between
the actual Cp and the ideal-gas heat capacity 𝐶𝑝𝑖𝑔 of
the phase.
Cp_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cp_ideal_gas([phase]) Method to calculate and return the ideal-gas heat ca-
pacity of the phase.
Cp_ideal_gas_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cp_mass([phase]) Method to calculate and return mass constant pres-
sure heat capacity of the phase.
Cpgs() Method to calculate and return the pure-component
ideal gas heat capacities of each species from the
thermo.heat_capacity.HeatCapacityGas ob-
jects.
Cpls() Method to calculate and return the pure-component
liquid temperature-dependent heat capacities of
each species from the thermo.heat_capacity.
HeatCapacityLiquid objects.
Cpss() Method to calculate and return the pure-component
solid heat capacities of each species from the
thermo.heat_capacity.HeatCapacitySolid
objects.
Curium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Curium, [atoms/s]
Curium_atom_flow() Method to calculate and return the mole flow that is
Curium, [mol/s]
Curium_atom_fraction() Method to calculate and return the mole fraction that
is Curium element, [-]
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Curium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Curium element, [kg/s]
Curium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Curium element, [-]
Cv() Method to calculate and return the constant-volume
heat capacity Cv of the phase.
Cv_dep([phase]) Method to calculate and return the difference between
the actual Cv and the ideal-gas constant volume heat
capacity 𝐶𝑣𝑖𝑔 of the phase.
Cv_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cv_ideal_gas([phase]) Method to calculate and return the ideal-gas constant
volume heat capacity of the phase.
Cv_mass([phase]) Method to calculate and return mass constant volume
heat capacity of the phase.
Darmstadtium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Darmstadtium, [atoms/s]
Darmstadtium_atom_flow() Method to calculate and return the mole flow that is
Darmstadtium, [mol/s]
Darmstadtium_atom_fraction() Method to calculate and return the mole fraction that
is Darmstadtium element, [-]
Darmstadtium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Darmstadtium element, [kg/s]
Darmstadtium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Darmstadtium element, [-]
Dubnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dubnium, [atoms/s]
Dubnium_atom_flow() Method to calculate and return the mole flow that is
Dubnium, [mol/s]
Dubnium_atom_fraction() Method to calculate and return the mole fraction that
is Dubnium element, [-]
Dubnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dubnium element, [kg/s]
Dubnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dubnium element, [-]
Dysprosium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dysprosium, [atoms/s]
Dysprosium_atom_flow() Method to calculate and return the mole flow that is
Dysprosium, [mol/s]
Dysprosium_atom_fraction() Method to calculate and return the mole fraction that
is Dysprosium element, [-]
Dysprosium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dysprosium element, [kg/s]
Dysprosium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dysprosium element, [-]
Einsteinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Einsteinium, [atoms/s]
Einsteinium_atom_flow() Method to calculate and return the mole flow that is
Einsteinium, [mol/s]
Einsteinium_atom_fraction() Method to calculate and return the mole fraction that
is Einsteinium element, [-]
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Einsteinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Einsteinium element, [kg/s]
Einsteinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Einsteinium element, [-]
Erbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Erbium, [atoms/s]
Erbium_atom_flow() Method to calculate and return the mole flow that is
Erbium, [mol/s]
Erbium_atom_fraction() Method to calculate and return the mole fraction that
is Erbium element, [-]
Erbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Erbium element, [kg/s]
Erbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Erbium element, [-]
Europium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Europium, [atoms/s]
Europium_atom_flow() Method to calculate and return the mole flow that is
Europium, [mol/s]
Europium_atom_fraction() Method to calculate and return the mole fraction that
is Europium element, [-]
Europium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Europium element, [kg/s]
Europium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Europium element, [-]
Fermium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fermium, [atoms/s]
Fermium_atom_flow() Method to calculate and return the mole flow that is
Fermium, [mol/s]
Fermium_atom_fraction() Method to calculate and return the mole fraction that
is Fermium element, [-]
Fermium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fermium element, [kg/s]
Fermium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fermium element, [-]
Flerovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Flerovium, [atoms/s]
Flerovium_atom_flow() Method to calculate and return the mole flow that is
Flerovium, [mol/s]
Flerovium_atom_fraction() Method to calculate and return the mole fraction that
is Flerovium element, [-]
Flerovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Flerovium element, [kg/s]
Flerovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Flerovium element, [-]
Fluorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fluorine, [atoms/s]
Fluorine_atom_flow() Method to calculate and return the mole flow that is
Fluorine, [mol/s]
Fluorine_atom_fraction() Method to calculate and return the mole fraction that
is Fluorine element, [-]
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Fluorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fluorine element, [kg/s]
Fluorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fluorine element, [-]
Francium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Francium, [atoms/s]
Francium_atom_flow() Method to calculate and return the mole flow that is
Francium, [mol/s]
Francium_atom_fraction() Method to calculate and return the mole fraction that
is Francium element, [-]
Francium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Francium element, [kg/s]
Francium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Francium element, [-]
G() Method to calculate and return the Gibbs free energy
of the phase.
G_dep() Method to calculate and return the departure Gibbs
free energy of the phase.
G_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas Gibbs free energy of this phase
and the actual Gibbs free energy of the phase This
method is only available when the phase is linked to
an EquilibriumStream.
G_dep_mass() Method to calculate and return the mass departure
Gibbs free energy of the phase.
G_flow([phase]) Method to return the flow rate of Gibbs free energy
of this phase.
G_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas Gibbs
free energy of formation of the phase (as if the phase
was an ideal gas).
G_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation Gibbs free energy of the phase.
G_ideal_gas([phase]) Method to calculate and return the ideal-gas Gibbs
free energy of the phase.
G_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Gibbs free energy of the phase.
G_mass([phase]) Method to calculate and return mass Gibbs energy of
the phase.
G_min_criteria() Method to calculate and return the Gibbs energy cri-
teria required for comparing phase stability.
G_reactive() Method to calculate and return the Gibbs free energy
of the phase on a reactive basis.
G_reactive_mass() Method to calculate and return mass Gibbs free en-
ergy on a reactive basis of the phase.
Gadolinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gadolinium, [atoms/s]
Gadolinium_atom_flow() Method to calculate and return the mole flow that is
Gadolinium, [mol/s]
Gadolinium_atom_fraction() Method to calculate and return the mole fraction that
is Gadolinium element, [-]
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Gadolinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gadolinium element, [kg/s]
Gadolinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gadolinium element, [-]
Gallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gallium, [atoms/s]
Gallium_atom_flow() Method to calculate and return the mole flow that is
Gallium, [mol/s]
Gallium_atom_fraction() Method to calculate and return the mole fraction that
is Gallium element, [-]
Gallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gallium element, [kg/s]
Gallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gallium element, [-]
Germanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Germanium, [atoms/s]
Germanium_atom_flow() Method to calculate and return the mole flow that is
Germanium, [mol/s]
Germanium_atom_fraction() Method to calculate and return the mole fraction that
is Germanium element, [-]
Germanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Germanium element, [kg/s]
Germanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Germanium element, [-]
Gold_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gold, [atoms/s]
Gold_atom_flow() Method to calculate and return the mole flow that is
Gold, [mol/s]
Gold_atom_fraction() Method to calculate and return the mole fraction that
is Gold element, [-]
Gold_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gold element, [kg/s]
Gold_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gold element, [-]
H() Method to calculate and return the constant-
temperature and constant phase-fraction enthalpy of
the bulk phase.
H_C_ratio([phase]) Method to calculate and return the atomic ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_C_ratio_mass([phase]) Method to calculate and return the mass ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_dep([phase]) Method to calculate and return the difference between
the actual H and the ideal-gas enthalpy of the phase.
H_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas energy of this phase and the ac-
tual energy of the phase This method is only available
when the phase is linked to an EquilibriumStream.
H_dep_mass() Method to calculate and return the mass departure en-
thalpy of the phase.
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H_flow([phase]) Method to return the flow rate of enthalpy of this
phase.
H_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas enthalpy
of formation of the phase (as if the phase was an ideal
gas).
H_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation enthalpy of the phase.
H_ideal_gas([phase]) Method to calculate and return the ideal-gas enthalpy
of the phase.
H_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
thalpy of the phase.
H_mass([phase]) Method to calculate and return mass enthalpy of the
phase.
H_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
enthalpy of the bulk phase.
H_reactive_mass() Method to calculate and return mass enthalpy on a
reactive basis of the phase.
Hafnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hafnium, [atoms/s]
Hafnium_atom_flow() Method to calculate and return the mole flow that is
Hafnium, [mol/s]
Hafnium_atom_fraction() Method to calculate and return the mole fraction that
is Hafnium element, [-]
Hafnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hafnium element, [kg/s]
Hafnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hafnium element, [-]
Hassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hassium, [atoms/s]
Hassium_atom_flow() Method to calculate and return the mole flow that is
Hassium, [mol/s]
Hassium_atom_fraction() Method to calculate and return the mole fraction that
is Hassium element, [-]
Hassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hassium element, [kg/s]
Hassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hassium element, [-]
Hc([phase]) Method to calculate and return the molar ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_lower([phase]) Method to calculate and return the molar ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_mass([phase]) Method to calculate and return the mass ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_normal([phase]) Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_lower_standard([phase]) Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
standard gas volume, [J/m^3]
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Hc_mass([phase]) Method to calculate and return the mass ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_normal([phase]) Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_standard([phase]) Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
standard gas volume, [J/m^3]
Helium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Helium, [atoms/s]
Helium_atom_flow() Method to calculate and return the mole flow that is
Helium, [mol/s]
Helium_atom_fraction() Method to calculate and return the mole fraction that
is Helium element, [-]
Helium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Helium element, [kg/s]
Helium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Helium element, [-]
Holmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Holmium, [atoms/s]
Holmium_atom_flow() Method to calculate and return the mole flow that is
Holmium, [mol/s]
Holmium_atom_fraction() Method to calculate and return the mole fraction that
is Holmium element, [-]
Holmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Holmium element, [kg/s]
Holmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Holmium element, [-]
Hsubs() Method to calculate and return the pure-component
enthalpy of sublimation of each species from the
thermo.phase_change.EnthalpySublimation
objects.
Hvaps() Method to calculate and return the pure-
component enthalpy of vaporization of each
species from the thermo.phase_change.
EnthalpyVaporization objects.
Hydrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hydrogen, [atoms/s]
Hydrogen_atom_flow() Method to calculate and return the mole flow that is
Hydrogen, [mol/s]
Hydrogen_atom_fraction() Method to calculate and return the mole fraction that
is Hydrogen element, [-]
Hydrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hydrogen element, [kg/s]
Hydrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hydrogen element, [-]
Indium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Indium, [atoms/s]
Indium_atom_flow() Method to calculate and return the mole flow that is
Indium, [mol/s]
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Indium_atom_fraction() Method to calculate and return the mole fraction that
is Indium element, [-]
Indium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Indium element, [kg/s]
Indium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Indium element, [-]
Iodine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iodine, [atoms/s]
Iodine_atom_flow() Method to calculate and return the mole flow that is
Iodine, [mol/s]
Iodine_atom_fraction() Method to calculate and return the mole fraction that
is Iodine element, [-]
Iodine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iodine element, [kg/s]
Iodine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iodine element, [-]
Iridium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iridium, [atoms/s]
Iridium_atom_flow() Method to calculate and return the mole flow that is
Iridium, [mol/s]
Iridium_atom_fraction() Method to calculate and return the mole fraction that
is Iridium element, [-]
Iridium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iridium element, [kg/s]
Iridium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iridium element, [-]
Iron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iron, [atoms/s]
Iron_atom_flow() Method to calculate and return the mole flow that is
Iron, [mol/s]
Iron_atom_fraction() Method to calculate and return the mole fraction that
is Iron element, [-]
Iron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iron element, [kg/s]
Iron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iron element, [-]
Joule_Thomson() Method to calculate and return the Joule-Thomson
coefficient of the bulk according to the selected cal-
culation methodology.
Krypton_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Krypton, [atoms/s]
Krypton_atom_flow() Method to calculate and return the mole flow that is
Krypton, [mol/s]
Krypton_atom_fraction() Method to calculate and return the mole fraction that
is Krypton element, [-]
Krypton_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Krypton element, [kg/s]
Krypton_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Krypton element, [-]
Ks(phase[, phase_ref]) Method to calculate and return the K-values of each
phase.
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Lanthanum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lanthanum, [atoms/s]
Lanthanum_atom_flow() Method to calculate and return the mole flow that is
Lanthanum, [mol/s]
Lanthanum_atom_fraction() Method to calculate and return the mole fraction that
is Lanthanum element, [-]
Lanthanum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lanthanum element, [kg/s]
Lanthanum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lanthanum element, [-]
Lawrencium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lawrencium, [atoms/s]
Lawrencium_atom_flow() Method to calculate and return the mole flow that is
Lawrencium, [mol/s]
Lawrencium_atom_fraction() Method to calculate and return the mole fraction that
is Lawrencium element, [-]
Lawrencium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lawrencium element, [kg/s]
Lawrencium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lawrencium element, [-]
Lead_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lead, [atoms/s]
Lead_atom_flow() Method to calculate and return the mole flow that is
Lead, [mol/s]
Lead_atom_fraction() Method to calculate and return the mole fraction that
is Lead element, [-]
Lead_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lead element, [kg/s]
Lead_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lead element, [-]
Lithium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lithium, [atoms/s]
Lithium_atom_flow() Method to calculate and return the mole flow that is
Lithium, [mol/s]
Lithium_atom_fraction() Method to calculate and return the mole fraction that
is Lithium element, [-]
Lithium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lithium element, [kg/s]
Lithium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lithium element, [-]
Livermorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Livermorium, [atoms/s]
Livermorium_atom_flow() Method to calculate and return the mole flow that is
Livermorium, [mol/s]
Livermorium_atom_fraction() Method to calculate and return the mole fraction that
is Livermorium element, [-]
Livermorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Livermorium element, [kg/s]
Livermorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Livermorium element, [-]
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Lutetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lutetium, [atoms/s]
Lutetium_atom_flow() Method to calculate and return the mole flow that is
Lutetium, [mol/s]
Lutetium_atom_fraction() Method to calculate and return the mole fraction that
is Lutetium element, [-]
Lutetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lutetium element, [kg/s]
Lutetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lutetium element, [-]
MW([phase]) Method to calculate and return the molecular weight
of the phase.
Magnesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Magnesium, [atoms/s]
Magnesium_atom_flow() Method to calculate and return the mole flow that is
Magnesium, [mol/s]
Magnesium_atom_fraction() Method to calculate and return the mole fraction that
is Magnesium element, [-]
Magnesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Magnesium element, [kg/s]
Magnesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Magnesium element, [-]
Manganese_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Manganese, [atoms/s]
Manganese_atom_flow() Method to calculate and return the mole flow that is
Manganese, [mol/s]
Manganese_atom_fraction() Method to calculate and return the mole fraction that
is Manganese element, [-]
Manganese_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Manganese element, [kg/s]
Manganese_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Manganese element, [-]
Meitnerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Meitnerium, [atoms/s]
Meitnerium_atom_flow() Method to calculate and return the mole flow that is
Meitnerium, [mol/s]
Meitnerium_atom_fraction() Method to calculate and return the mole fraction that
is Meitnerium element, [-]
Meitnerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Meitnerium element, [kg/s]
Meitnerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Meitnerium element, [-]
Mendelevium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mendelevium, [atoms/s]
Mendelevium_atom_flow() Method to calculate and return the mole flow that is
Mendelevium, [mol/s]
Mendelevium_atom_fraction() Method to calculate and return the mole fraction that
is Mendelevium element, [-]
Mendelevium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mendelevium element, [kg/s]
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Mendelevium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mendelevium element, [-]
Mercury_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mercury, [atoms/s]
Mercury_atom_flow() Method to calculate and return the mole flow that is
Mercury, [mol/s]
Mercury_atom_fraction() Method to calculate and return the mole fraction that
is Mercury element, [-]
Mercury_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mercury element, [kg/s]
Mercury_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mercury element, [-]
Molybdenum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Molybdenum, [atoms/s]
Molybdenum_atom_flow() Method to calculate and return the mole flow that is
Molybdenum, [mol/s]
Molybdenum_atom_fraction() Method to calculate and return the mole fraction that
is Molybdenum element, [-]
Molybdenum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Molybdenum element, [kg/s]
Molybdenum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Molybdenum element, [-]
Moscovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Moscovium, [atoms/s]
Moscovium_atom_flow() Method to calculate and return the mole flow that is
Moscovium, [mol/s]
Moscovium_atom_fraction() Method to calculate and return the mole fraction that
is Moscovium element, [-]
Moscovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Moscovium element, [kg/s]
Moscovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Moscovium element, [-]
Neodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neodymium, [atoms/s]
Neodymium_atom_flow() Method to calculate and return the mole flow that is
Neodymium, [mol/s]
Neodymium_atom_fraction() Method to calculate and return the mole fraction that
is Neodymium element, [-]
Neodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neodymium element, [kg/s]
Neodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neodymium element, [-]
Neon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neon, [atoms/s]
Neon_atom_flow() Method to calculate and return the mole flow that is
Neon, [mol/s]
Neon_atom_fraction() Method to calculate and return the mole fraction that
is Neon element, [-]
Neon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neon element, [kg/s]
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Neon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neon element, [-]
Neptunium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neptunium, [atoms/s]
Neptunium_atom_flow() Method to calculate and return the mole flow that is
Neptunium, [mol/s]
Neptunium_atom_fraction() Method to calculate and return the mole fraction that
is Neptunium element, [-]
Neptunium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neptunium element, [kg/s]
Neptunium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neptunium element, [-]
Nickel_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nickel, [atoms/s]
Nickel_atom_flow() Method to calculate and return the mole flow that is
Nickel, [mol/s]
Nickel_atom_fraction() Method to calculate and return the mole fraction that
is Nickel element, [-]
Nickel_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nickel element, [kg/s]
Nickel_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nickel element, [-]
Nihonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nihonium, [atoms/s]
Nihonium_atom_flow() Method to calculate and return the mole flow that is
Nihonium, [mol/s]
Nihonium_atom_fraction() Method to calculate and return the mole fraction that
is Nihonium element, [-]
Nihonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nihonium element, [kg/s]
Nihonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nihonium element, [-]
Niobium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Niobium, [atoms/s]
Niobium_atom_flow() Method to calculate and return the mole flow that is
Niobium, [mol/s]
Niobium_atom_fraction() Method to calculate and return the mole fraction that
is Niobium element, [-]
Niobium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Niobium element, [kg/s]
Niobium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Niobium element, [-]
Nitrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nitrogen, [atoms/s]
Nitrogen_atom_flow() Method to calculate and return the mole flow that is
Nitrogen, [mol/s]
Nitrogen_atom_fraction() Method to calculate and return the mole fraction that
is Nitrogen element, [-]
Nitrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nitrogen element, [kg/s]
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Nitrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nitrogen element, [-]
Nobelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nobelium, [atoms/s]
Nobelium_atom_flow() Method to calculate and return the mole flow that is
Nobelium, [mol/s]
Nobelium_atom_fraction() Method to calculate and return the mole fraction that
is Nobelium element, [-]
Nobelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nobelium element, [kg/s]
Nobelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nobelium element, [-]
Oganesson_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oganesson, [atoms/s]
Oganesson_atom_flow() Method to calculate and return the mole flow that is
Oganesson, [mol/s]
Oganesson_atom_fraction() Method to calculate and return the mole fraction that
is Oganesson element, [-]
Oganesson_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oganesson element, [kg/s]
Oganesson_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oganesson element, [-]
Osmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Osmium, [atoms/s]
Osmium_atom_flow() Method to calculate and return the mole flow that is
Osmium, [mol/s]
Osmium_atom_fraction() Method to calculate and return the mole fraction that
is Osmium element, [-]
Osmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Osmium element, [kg/s]
Osmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Osmium element, [-]
Oxygen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oxygen, [atoms/s]
Oxygen_atom_flow() Method to calculate and return the mole flow that is
Oxygen, [mol/s]
Oxygen_atom_fraction() Method to calculate and return the mole fraction that
is Oxygen element, [-]
Oxygen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oxygen element, [kg/s]
Oxygen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oxygen element, [-]
PIP() Method to calculate and return the phase identifica-
tion parameter of the phase.
Palladium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Palladium, [atoms/s]
Palladium_atom_flow() Method to calculate and return the mole flow that is
Palladium, [mol/s]
Palladium_atom_fraction() Method to calculate and return the mole fraction that
is Palladium element, [-]
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Palladium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Palladium element, [kg/s]
Palladium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Palladium element, [-]
Phosphorus_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Phosphorus, [atoms/s]
Phosphorus_atom_flow() Method to calculate and return the mole flow that is
Phosphorus, [mol/s]
Phosphorus_atom_fraction() Method to calculate and return the mole fraction that
is Phosphorus element, [-]
Phosphorus_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Phosphorus element, [kg/s]
Phosphorus_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Phosphorus element, [-]
Platinum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Platinum, [atoms/s]
Platinum_atom_flow() Method to calculate and return the mole flow that is
Platinum, [mol/s]
Platinum_atom_fraction() Method to calculate and return the mole fraction that
is Platinum element, [-]
Platinum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Platinum element, [kg/s]
Platinum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Platinum element, [-]
Plutonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Plutonium, [atoms/s]
Plutonium_atom_flow() Method to calculate and return the mole flow that is
Plutonium, [mol/s]
Plutonium_atom_fraction() Method to calculate and return the mole fraction that
is Plutonium element, [-]
Plutonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Plutonium element, [kg/s]
Plutonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Plutonium element, [-]
Pmc([phase]) Method to calculate and return the mechanical criti-
cal pressure of the phase.
Polonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Polonium, [atoms/s]
Polonium_atom_flow() Method to calculate and return the mole flow that is
Polonium, [mol/s]
Polonium_atom_fraction() Method to calculate and return the mole fraction that
is Polonium element, [-]
Polonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Polonium element, [kg/s]
Polonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Polonium element, [-]
Potassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Potassium, [atoms/s]
Potassium_atom_flow() Method to calculate and return the mole flow that is
Potassium, [mol/s]
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Potassium_atom_fraction() Method to calculate and return the mole fraction that
is Potassium element, [-]
Potassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Potassium element, [kg/s]
Potassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Potassium element, [-]
Prandtl() Method to calculate and return the Prandtl number of
the phase
Praseodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Praseodymium, [atoms/s]
Praseodymium_atom_flow() Method to calculate and return the mole flow that is
Praseodymium, [mol/s]
Praseodymium_atom_fraction() Method to calculate and return the mole fraction that
is Praseodymium element, [-]
Praseodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Praseodymium element, [kg/s]
Praseodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Praseodymium element, [-]
Promethium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Promethium, [atoms/s]
Promethium_atom_flow() Method to calculate and return the mole flow that is
Promethium, [mol/s]
Promethium_atom_fraction() Method to calculate and return the mole fraction that
is Promethium element, [-]
Promethium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Promethium element, [kg/s]
Promethium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Promethium element, [-]
Protactinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Protactinium, [atoms/s]
Protactinium_atom_flow() Method to calculate and return the mole flow that is
Protactinium, [mol/s]
Protactinium_atom_fraction() Method to calculate and return the mole fraction that
is Protactinium element, [-]
Protactinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Protactinium element, [kg/s]
Protactinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Protactinium element, [-]
Psats() Method to calculate and return the pure-component
vapor pressures of each species from the thermo.
vapor_pressure.VaporPressure objects.
Psubs() Method to calculate and return the pure-component
sublimation of each species from the thermo.
vapor_pressure.SublimationPressure ob-
jects.
Radium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radium, [atoms/s]
Radium_atom_flow() Method to calculate and return the mole flow that is
Radium, [mol/s]
Radium_atom_fraction() Method to calculate and return the mole fraction that
is Radium element, [-]
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Radium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radium element, [kg/s]
Radium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radium element, [-]
Radon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radon, [atoms/s]
Radon_atom_flow() Method to calculate and return the mole flow that is
Radon, [mol/s]
Radon_atom_fraction() Method to calculate and return the mole fraction that
is Radon element, [-]
Radon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radon element, [kg/s]
Radon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radon element, [-]
Rhenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhenium, [atoms/s]
Rhenium_atom_flow() Method to calculate and return the mole flow that is
Rhenium, [mol/s]
Rhenium_atom_fraction() Method to calculate and return the mole fraction that
is Rhenium element, [-]
Rhenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhenium element, [kg/s]
Rhenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhenium element, [-]
Rhodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhodium, [atoms/s]
Rhodium_atom_flow() Method to calculate and return the mole flow that is
Rhodium, [mol/s]
Rhodium_atom_fraction() Method to calculate and return the mole fraction that
is Rhodium element, [-]
Rhodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhodium element, [kg/s]
Rhodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhodium element, [-]
Roentgenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Roentgenium, [atoms/s]
Roentgenium_atom_flow() Method to calculate and return the mole flow that is
Roentgenium, [mol/s]
Roentgenium_atom_fraction() Method to calculate and return the mole fraction that
is Roentgenium element, [-]
Roentgenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Roentgenium element, [kg/s]
Roentgenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Roentgenium element, [-]
Rubidium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rubidium, [atoms/s]
Rubidium_atom_flow() Method to calculate and return the mole flow that is
Rubidium, [mol/s]
Rubidium_atom_fraction() Method to calculate and return the mole fraction that
is Rubidium element, [-]
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Rubidium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rubidium element, [kg/s]
Rubidium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rubidium element, [-]
Ruthenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ruthenium, [atoms/s]
Ruthenium_atom_flow() Method to calculate and return the mole flow that is
Ruthenium, [mol/s]
Ruthenium_atom_fraction() Method to calculate and return the mole fraction that
is Ruthenium element, [-]
Ruthenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ruthenium element, [kg/s]
Ruthenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ruthenium element, [-]
Rutherfordium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rutherfordium, [atoms/s]
Rutherfordium_atom_flow() Method to calculate and return the mole flow that is
Rutherfordium, [mol/s]
Rutherfordium_atom_fraction() Method to calculate and return the mole fraction that
is Rutherfordium element, [-]
Rutherfordium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rutherfordium element, [kg/s]
Rutherfordium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rutherfordium element, [-]
S() Method to calculate and return the constant-
temperature and constant phase-fraction entropy of
the bulk phase.
SG([phase]) Method to calculate and return the standard liquid
specific gravity of the phase, using constant liquid
pure component densities not calculated by the phase
object, at 60 °F.
SG_gas([phase]) Method to calculate and return the specific gravity of
the phase with respect to a gas reference density.
S_dep([phase]) Method to calculate and return the difference between
the actual S and the ideal-gas entropy of the phase.
S_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas entropy of this phase and the ac-
tual entropy of the phase This method is only avail-
able when the phase is linked to an Equilibrium-
Stream.
S_dep_mass() Method to calculate and return the mass departure en-
tropy of the phase.
S_flow([phase]) Method to return the flow rate of entropy of this
phase.
S_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas entropy
of formation of the phase (as if the phase was an ideal
gas).
S_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation entropy of the phase.
S_ideal_gas([phase]) Method to calculate and return the ideal-gas entropy
of the phase.
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S_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
tropy of the phase.
S_mass([phase]) Method to calculate and return mass entropy of the
phase.
S_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
entropy of the bulk phase.
S_reactive_mass() Method to calculate and return mass entropy on a re-
active basis of the phase.
Samarium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Samarium, [atoms/s]
Samarium_atom_flow() Method to calculate and return the mole flow that is
Samarium, [mol/s]
Samarium_atom_fraction() Method to calculate and return the mole fraction that
is Samarium element, [-]
Samarium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Samarium element, [kg/s]
Samarium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Samarium element, [-]
Scandium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Scandium, [atoms/s]
Scandium_atom_flow() Method to calculate and return the mole flow that is
Scandium, [mol/s]
Scandium_atom_fraction() Method to calculate and return the mole fraction that
is Scandium element, [-]
Scandium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Scandium element, [kg/s]
Scandium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Scandium element, [-]
Seaborgium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Seaborgium, [atoms/s]
Seaborgium_atom_flow() Method to calculate and return the mole flow that is
Seaborgium, [mol/s]
Seaborgium_atom_fraction() Method to calculate and return the mole fraction that
is Seaborgium element, [-]
Seaborgium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Seaborgium element, [kg/s]
Seaborgium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Seaborgium element, [-]
Selenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Selenium, [atoms/s]
Selenium_atom_flow() Method to calculate and return the mole flow that is
Selenium, [mol/s]
Selenium_atom_fraction() Method to calculate and return the mole fraction that
is Selenium element, [-]
Selenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Selenium element, [kg/s]
Selenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Selenium element, [-]
Silicon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silicon, [atoms/s]
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Silicon_atom_flow() Method to calculate and return the mole flow that is
Silicon, [mol/s]
Silicon_atom_fraction() Method to calculate and return the mole fraction that
is Silicon element, [-]
Silicon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silicon element, [kg/s]
Silicon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silicon element, [-]
Silver_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silver, [atoms/s]
Silver_atom_flow() Method to calculate and return the mole flow that is
Silver, [mol/s]
Silver_atom_fraction() Method to calculate and return the mole fraction that
is Silver element, [-]
Silver_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silver element, [kg/s]
Silver_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silver element, [-]
Sodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sodium, [atoms/s]
Sodium_atom_flow() Method to calculate and return the mole flow that is
Sodium, [mol/s]
Sodium_atom_fraction() Method to calculate and return the mole fraction that
is Sodium element, [-]
Sodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sodium element, [kg/s]
Sodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sodium element, [-]
Strontium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Strontium, [atoms/s]
Strontium_atom_flow() Method to calculate and return the mole flow that is
Strontium, [mol/s]
Strontium_atom_fraction() Method to calculate and return the mole fraction that
is Strontium element, [-]
Strontium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Strontium element, [kg/s]
Strontium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Strontium element, [-]
Sulfur_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sulfur, [atoms/s]
Sulfur_atom_flow() Method to calculate and return the mole flow that is
Sulfur, [mol/s]
Sulfur_atom_fraction() Method to calculate and return the mole fraction that
is Sulfur element, [-]
Sulfur_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sulfur element, [kg/s]
Sulfur_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sulfur element, [-]
Tantalum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tantalum, [atoms/s]
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Tantalum_atom_flow() Method to calculate and return the mole flow that is
Tantalum, [mol/s]
Tantalum_atom_fraction() Method to calculate and return the mole fraction that
is Tantalum element, [-]
Tantalum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tantalum element, [kg/s]
Tantalum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tantalum element, [-]
Technetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Technetium, [atoms/s]
Technetium_atom_flow() Method to calculate and return the mole flow that is
Technetium, [mol/s]
Technetium_atom_fraction() Method to calculate and return the mole fraction that
is Technetium element, [-]
Technetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Technetium element, [kg/s]
Technetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Technetium element, [-]
Tellurium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tellurium, [atoms/s]
Tellurium_atom_flow() Method to calculate and return the mole flow that is
Tellurium, [mol/s]
Tellurium_atom_fraction() Method to calculate and return the mole fraction that
is Tellurium element, [-]
Tellurium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tellurium element, [kg/s]
Tellurium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tellurium element, [-]
Tennessine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tennessine, [atoms/s]
Tennessine_atom_flow() Method to calculate and return the mole flow that is
Tennessine, [mol/s]
Tennessine_atom_fraction() Method to calculate and return the mole fraction that
is Tennessine element, [-]
Tennessine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tennessine element, [kg/s]
Tennessine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tennessine element, [-]
Terbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Terbium, [atoms/s]
Terbium_atom_flow() Method to calculate and return the mole flow that is
Terbium, [mol/s]
Terbium_atom_fraction() Method to calculate and return the mole fraction that
is Terbium element, [-]
Terbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Terbium element, [kg/s]
Terbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Terbium element, [-]
Thallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thallium, [atoms/s]
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Thallium_atom_flow() Method to calculate and return the mole flow that is
Thallium, [mol/s]
Thallium_atom_fraction() Method to calculate and return the mole fraction that
is Thallium element, [-]
Thallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thallium element, [kg/s]
Thallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thallium element, [-]
Thorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thorium, [atoms/s]
Thorium_atom_flow() Method to calculate and return the mole flow that is
Thorium, [mol/s]
Thorium_atom_fraction() Method to calculate and return the mole fraction that
is Thorium element, [-]
Thorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thorium element, [kg/s]
Thorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thorium element, [-]
Thulium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thulium, [atoms/s]
Thulium_atom_flow() Method to calculate and return the mole flow that is
Thulium, [mol/s]
Thulium_atom_fraction() Method to calculate and return the mole fraction that
is Thulium element, [-]
Thulium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thulium element, [kg/s]
Thulium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thulium element, [-]
Tin_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tin, [atoms/s]
Tin_atom_flow() Method to calculate and return the mole flow that is
Tin, [mol/s]
Tin_atom_fraction() Method to calculate and return the mole fraction that
is Tin element, [-]
Tin_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tin element, [kg/s]
Tin_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tin element, [-]
Titanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Titanium, [atoms/s]
Titanium_atom_flow() Method to calculate and return the mole flow that is
Titanium, [mol/s]
Titanium_atom_fraction() Method to calculate and return the mole fraction that
is Titanium element, [-]
Titanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Titanium element, [kg/s]
Titanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Titanium element, [-]
Tmc([phase]) Method to calculate and return the mechanical criti-
cal temperature of the phase.
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Tungsten_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tungsten, [atoms/s]
Tungsten_atom_flow() Method to calculate and return the mole flow that is
Tungsten, [mol/s]
Tungsten_atom_fraction() Method to calculate and return the mole fraction that
is Tungsten element, [-]
Tungsten_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tungsten element, [kg/s]
Tungsten_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tungsten element, [-]
U() Method to calculate and return the internal energy of
the phase.
U_dep() Method to calculate and return the departure internal
energy of the phase.
U_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas internal energy of this phase and
the actual internal energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
U_dep_mass() Method to calculate and return the departure mass in-
ternal energy of the phase.
U_flow([phase]) Method to return the flow rate of internal energy of
this phase.
U_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas internal
energy of formation of the phase (as if the phase was
an ideal gas).
U_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass internal energy of the phase.
U_ideal_gas([phase]) Method to calculate and return the ideal-gas internal
energy of the phase.
U_ideal_gas_mass() Method to calculate and return the mass ideal-gas in-
ternal energy of the phase.
U_mass([phase]) Method to calculate and return mass internal energy
of the phase.
U_reactive() Method to calculate and return the internal energy of
the phase on a reactive basis.
U_reactive_mass() Method to calculate and return mass internal energy
on a reactive basis of the phase.
Uranium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Uranium, [atoms/s]
Uranium_atom_flow() Method to calculate and return the mole flow that is
Uranium, [mol/s]
Uranium_atom_fraction() Method to calculate and return the mole fraction that
is Uranium element, [-]
Uranium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Uranium element, [kg/s]
Uranium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Uranium element, [-]
V() Method to calculate and return the molar volume of
the bulk phase.
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V_dep() Method to calculate and return the departure (from
ideal gas behavior) molar volume of the phase.
V_gas([phase]) Method to calculate and return the ideal-gas molar
volume of the phase at the chosen reference tempera-
ture and pressure, according to the temperature vari-
able T_gas_ref and pressure variable P_gas_ref of
the thermo.bulk.BulkSettings.
V_gas_normal([phase]) Method to calculate and return the ideal-gas mo-
lar volume of the phase at the normal temperature
and pressure, according to the temperature variable
T_normal and pressure variable P_normal of the
thermo.bulk.BulkSettings.
V_gas_standard([phase]) Method to calculate and return the ideal-gas mo-
lar volume of the phase at the standard temperature
and pressure, according to the temperature variable
T_standard and pressure variable P_standard of the
thermo.bulk.BulkSettings.
V_ideal_gas([phase]) Method to calculate and return the ideal-gas molar
volume of the phase.
V_iter([phase, force]) Method to calculate and return the volume of the
phase in a way suitable for a TV resolution to con-
verge on the same pressure.
V_liquid_ref ([phase]) Method to calculate and return the liquid refer-
ence molar volume according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
V_liquids_ref () Method to calculate and return the liquid refer-
ence molar volumes according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings.
V_mass([phase]) Method to calculate and return the specific volume of
the phase.
Vanadium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Vanadium, [atoms/s]
Vanadium_atom_flow() Method to calculate and return the mole flow that is
Vanadium, [mol/s]
Vanadium_atom_fraction() Method to calculate and return the mole fraction that
is Vanadium element, [-]
Vanadium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Vanadium element, [kg/s]
Vanadium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Vanadium element, [-]
Vfgs([phase]) Method to calculate and return the ideal-gas volume
fractions of the components of the phase.
Vfls([phase]) Method to calculate and return the ideal-liquid vol-
ume fractions of the components of the phase,
using the standard liquid densities at the tem-
perature variable T_liquid_volume_ref of thermo.
bulk.BulkSettings and the composition of the
phase.
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Vls() Method to calculate and return the pure-component
liquid temperature-dependent molar volume of each
species from the thermo.volume.VolumeLiquid
objects.
Vmc([phase]) Method to calculate and return the mechanical criti-
cal volume of the phase.
Vss() Method to calculate and return the pure-component
solid temperature-dependent molar volume of each
species from the thermo.volume.VolumeSolid
objects.
Wobbe_index([phase]) Method to calculate and return the molar Wobbe in-
dex of the object, [J/mol].
Wobbe_index_lower([phase]) Method to calculate and return the molar lower
Wobbe index of the
Wobbe_index_lower_mass([phase]) Method to calculate and return the lower mass Wobbe
index of the object, [J/kg].
Wobbe_index_lower_normal([phase]) Method to calculate and return the volumetric normal
lower Wobbe index of the object, [J/m^3].
Wobbe_index_lower_standard([phase]) Method to calculate and return the volumetric stan-
dard lower Wobbe index of the object, [J/m^3].
Wobbe_index_mass([phase]) Method to calculate and return the mass Wobbe index
of the object, [J/kg].
Wobbe_index_normal([phase]) Method to calculate and return the volumetric normal
Wobbe index of the object, [J/m^3].
Wobbe_index_standard([phase]) Method to calculate and return the volumetric stan-
dard Wobbe index of the object, [J/m^3].
Xenon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Xenon, [atoms/s]
Xenon_atom_flow() Method to calculate and return the mole flow that is
Xenon, [mol/s]
Xenon_atom_fraction() Method to calculate and return the mole fraction that
is Xenon element, [-]
Xenon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Xenon element, [kg/s]
Xenon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Xenon element, [-]
Ytterbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ytterbium, [atoms/s]
Ytterbium_atom_flow() Method to calculate and return the mole flow that is
Ytterbium, [mol/s]
Ytterbium_atom_fraction() Method to calculate and return the mole fraction that
is Ytterbium element, [-]
Ytterbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ytterbium element, [kg/s]
Ytterbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ytterbium element, [-]
Yttrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Yttrium, [atoms/s]
Yttrium_atom_flow() Method to calculate and return the mole flow that is
Yttrium, [mol/s]
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Yttrium_atom_fraction() Method to calculate and return the mole fraction that
is Yttrium element, [-]
Yttrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Yttrium element, [kg/s]
Yttrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Yttrium element, [-]
Z() Method to calculate and return the compressibility
factor of the phase.
Zinc_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zinc, [atoms/s]
Zinc_atom_flow() Method to calculate and return the mole flow that is
Zinc, [mol/s]
Zinc_atom_fraction() Method to calculate and return the mole fraction that
is Zinc element, [-]
Zinc_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zinc element, [kg/s]
Zinc_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zinc element, [-]
Zirconium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zirconium, [atoms/s]
Zirconium_atom_flow() Method to calculate and return the mole flow that is
Zirconium, [mol/s]
Zirconium_atom_fraction() Method to calculate and return the mole fraction that
is Zirconium element, [-]
Zirconium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zirconium element, [kg/s]
Zirconium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zirconium element, [-]
Zmc([phase]) Method to calculate and return the mechanical criti-
cal compressibility of the phase.
alpha() Method to calculate and return the thermal diffusivity
of the phase.
ammonia_molar_weight() Method to calculate and return the effective quantiy
of ammonia in the phase as a molar weight, [g/mol].
ammonia_partial_pressure() Method to calculate and return the ideal partial pres-
sure of ammonia, [Pa]
argon_molar_weight() Method to calculate and return the effective quantiy
of argon in the phase as a molar weight, [g/mol].
argon_partial_pressure() Method to calculate and return the ideal partial pres-
sure of argon, [Pa]
atom_content([phase]) Method to calculate and return the number of moles
of each atom in the phase per mole of the phase; re-
turns a dictionary of atom counts, containing only
those elements who are present.
atom_count_flows([phase]) Method to calculate and return the atom count flow
rates of the phase; returns a dictionary of atom
count flows, containing only those elements who are
present.
atom_flows([phase]) Method to calculate and return the atomic flow rates
of the phase; returns a dictionary of atom flows, con-
taining only those elements who are present.
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atom_fractions([phase]) Method to calculate and return the atomic composi-
tion of the phase; returns a dictionary of atom frac-
tion (by count), containing only those elements who
are present.
atom_mass_flows([phase]) Method to calculate and return the atomic mass flow
rates of the phase; returns a dictionary of atom
mass flows, containing only those elements who are
present.
atom_mass_fractions([phase]) Method to calculate and return the atomic mass frac-
tions of the phase; returns a dictionary of atom frac-
tion (by mass), containing only those elements who
arxe present.
carbon_dioxide_molar_weight() Method to calculate and return the effective quantiy
of carbon_dioxide in the phase as a molar weight,
[g/mol].
carbon_dioxide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of carbon_dioxide, [Pa]
concentrations() Method to return the molar concentrations of each
component in the phase in units of mol/m^3.
concentrations_mass() Method to return the mass concentrations of each
component in the phase in units of kg/m^3.
d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the bulk according to
the selected calculation methodology.
d2P_dT2_frozen() Method to calculate and return the second constant-
volume derivative of pressure with respect to temper-
ature of the bulk phase, at constant phase fractions
and phase compositions.
d2P_dTdV() Method to calculate and return the second deriva-
tive of pressure with respect to temperature and vol-
ume of the bulk according to the selected calculation
methodology.
d2P_dTdV_frozen() Method to calculate and return the second derivative
of pressure with respect to volume and temperature of
the bulk phase, at constant phase fractions and phase
compositions.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
d2P_dV2_frozen() Method to calculate and return the constant-
temperature second derivative of pressure with
respect to volume of the bulk phase, at constant
phase fractions and phase compositions.
dA_dP() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_V() Method to calculate and return the constant-volume
pressure derivative of Helmholtz energy.
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dA_dT() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_V() Method to calculate and return the constant-volume
temperature derivative of Helmholtz energy.
dA_dV_P() Method to calculate and return the constant-pressure
volume derivative of Helmholtz energy.
dA_dV_T() Method to calculate and return the constant-
temperature volume derivative of Helmholtz energy.
dA_mass_dP() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_T() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_V() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
volume.
dA_mass_dT() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_P() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_V() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant volume.
dA_mass_dV_P() Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
pressure.
dA_mass_dV_T() Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
temperature.
dCv_dP_T() Method to calculate the pressure derivative of Cv,
constant volume heat capacity, at constant tempera-
ture.
dCv_dT_P() Method to calculate the temperature derivative of Cv,
constant volume heat capacity, at constant pressure.
dCv_mass_dP_T() Method to calculate and return the pressure derivative
of mass Constant-volume heat capacity of the phase
at constant temperature.
dCv_mass_dT_P() Method to calculate and return the temperature
derivative of mass Constant-volume heat capacity of
the phase at constant pressure.
dG_dP() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
dG_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
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dG_dP_V() Method to calculate and return the constant-volume
pressure derivative of Gibbs free energy.
dG_dT() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_V() Method to calculate and return the constant-volume
temperature derivative of Gibbs free energy.
dG_dV_P() Method to calculate and return the constant-pressure
volume derivative of Gibbs free energy.
dG_dV_T() Method to calculate and return the constant-
temperature volume derivative of Gibbs free energy.
dG_mass_dP() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
dG_mass_dP_T() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
dG_mass_dP_V() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
volume.
dG_mass_dT() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_P() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_V() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant volume.
dG_mass_dV_P() Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
pressure.
dG_mass_dV_T() Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
temperature.
dH_dP() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dH_dP_T() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dH_dT() Method to calculate and return the constant-
temperature and constant phase-fraction heat
capacity of the bulk phase.
dH_dT_P() Method to calculate and return the temperature
derivative of enthalpy of the phase at constant pres-
sure.
dH_mass_dP() Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
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dH_mass_dP_T() Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
dH_mass_dP_V() Method to calculate and return the pressure derivative
of mass enthalpy of the phase at constant volume.
dH_mass_dT() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_P() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_V() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
volume.
dH_mass_dV_P() Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant pressure.
dH_mass_dV_T() Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant tempera-
ture.
dP_dP_A() Method to calculate and return the pressure derivative
of pressure of the phase at constant Helmholtz energy.
dP_dP_G() Method to calculate and return the pressure derivative
of pressure of the phase at constant Gibbs energy.
dP_dP_H() Method to calculate and return the pressure derivative
of pressure of the phase at constant enthalpy.
dP_dP_S() Method to calculate and return the pressure derivative
of pressure of the phase at constant entropy.
dP_dP_U() Method to calculate and return the pressure derivative
of pressure of the phase at constant internal energy.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dT_A() Method to calculate and return the temperature
derivative of pressure of the phase at constant
Helmholtz energy.
dP_dT_G() Method to calculate and return the temperature
derivative of pressure of the phase at constant Gibbs
energy.
dP_dT_H() Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
thalpy.
dP_dT_S() Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
tropy.
dP_dT_U() Method to calculate and return the temperature
derivative of pressure of the phase at constant internal
energy.
dP_dT_frozen() Method to calculate and return the constant-volume
derivative of pressure with respect to temperature of
the bulk phase, at constant phase fractions and phase
compositions.
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dP_dV() Method to calculate and return the first volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dV_A() Method to calculate and return the volume derivative
of pressure of the phase at constant Helmholtz energy.
dP_dV_G() Method to calculate and return the volume derivative
of pressure of the phase at constant Gibbs energy.
dP_dV_H() Method to calculate and return the volume derivative
of pressure of the phase at constant enthalpy.
dP_dV_S() Method to calculate and return the volume derivative
of pressure of the phase at constant entropy.
dP_dV_U() Method to calculate and return the volume derivative
of pressure of the phase at constant internal energy.
dP_dV_frozen() Method to calculate and return the constant-
temperature derivative of pressure with respect to
volume of the bulk phase, at constant phase fractions
and phase compositions.
dP_drho_A() Method to calculate and return the density derivative
of pressure of the phase at constant Helmholtz energy.
dP_drho_G() Method to calculate and return the density derivative
of pressure of the phase at constant Gibbs energy.
dP_drho_H() Method to calculate and return the density derivative
of pressure of the phase at constant enthalpy.
dP_drho_S() Method to calculate and return the density derivative
of pressure of the phase at constant entropy.
dP_drho_U() Method to calculate and return the density derivative
of pressure of the phase at constant internal energy.
dS_dP() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
dS_dP_T() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
dS_dV_P() Method to calculate and return the volume derivative
of entropy of the phase at constant pressure.
dS_dV_T() Method to calculate and return the volume derivative
of entropy of the phase at constant temperature.
dS_mass_dP() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_T() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_V() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant volume.
dS_mass_dT() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
dS_mass_dT_P() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
dS_mass_dT_V() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
volume.
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dS_mass_dV_P() Method to calculate and return the volume derivative
of mass entropy of the phase at constant pressure.
dS_mass_dV_T() Method to calculate and return the volume derivative
of mass entropy of the phase at constant temperature.
dT_dP_A() Method to calculate and return the pressure derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_dP_G() Method to calculate and return the pressure derivative
of temperature of the phase at constant Gibbs energy.
dT_dP_H() Method to calculate and return the pressure derivative
of temperature of the phase at constant enthalpy.
dT_dP_S() Method to calculate and return the pressure derivative
of temperature of the phase at constant entropy.
dT_dP_U() Method to calculate and return the pressure deriva-
tive of temperature of the phase at constant internal
energy.
dT_dT_A() Method to calculate and return the temperature
derivative of temperature of the phase at constant
Helmholtz energy.
dT_dT_G() Method to calculate and return the temperature
derivative of temperature of the phase at constant
Gibbs energy.
dT_dT_H() Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
thalpy.
dT_dT_S() Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
tropy.
dT_dT_U() Method to calculate and return the temperature
derivative of temperature of the phase at constant in-
ternal energy.
dT_dV_A() Method to calculate and return the volume derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_dV_G() Method to calculate and return the volume derivative
of temperature of the phase at constant Gibbs energy.
dT_dV_H() Method to calculate and return the volume derivative
of temperature of the phase at constant enthalpy.
dT_dV_S() Method to calculate and return the volume derivative
of temperature of the phase at constant entropy.
dT_dV_U() Method to calculate and return the volume derivative
of temperature of the phase at constant internal en-
ergy.
dT_drho_A() Method to calculate and return the density derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_drho_G() Method to calculate and return the density derivative
of temperature of the phase at constant Gibbs energy.
dT_drho_H() Method to calculate and return the density derivative
of temperature of the phase at constant enthalpy.
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dT_drho_S() Method to calculate and return the density derivative
of temperature of the phase at constant entropy.
dT_drho_U() Method to calculate and return the density derivative
of temperature of the phase at constant internal en-
ergy.
dU_dP() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_T() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_V() Method to calculate and return the constant-volume
pressure derivative of internal energy.
dU_dT() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_P() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_V() Method to calculate and return the constant-volume
temperature derivative of internal energy.
dU_dV_P() Method to calculate and return the constant-pressure
volume derivative of internal energy.
dU_dV_T() Method to calculate and return the constant-
temperature volume derivative of internal energy.
dU_mass_dP() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
dU_mass_dP_T() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
dU_mass_dP_V() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
volume.
dU_mass_dT() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_P() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_V() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant volume.
dU_mass_dV_P() Method to calculate and return the volume derivative
of mass internal energy of the phase at constant pres-
sure.
dU_mass_dV_T() Method to calculate and return the volume derivative
of mass internal energy of the phase at constant tem-
perature.
dV_dP_A() Method to calculate and return the pressure derivative
of volume of the phase at constant Helmholtz energy.
dV_dP_G() Method to calculate and return the pressure derivative
of volume of the phase at constant Gibbs energy.
dV_dP_H() Method to calculate and return the pressure derivative
of volume of the phase at constant enthalpy.
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dV_dP_S() Method to calculate and return the pressure derivative
of volume of the phase at constant entropy.
dV_dP_U() Method to calculate and return the pressure derivative
of volume of the phase at constant internal energy.
dV_dT_A() Method to calculate and return the temperature
derivative of volume of the phase at constant
Helmholtz energy.
dV_dT_G() Method to calculate and return the temperature
derivative of volume of the phase at constant Gibbs
energy.
dV_dT_H() Method to calculate and return the temperature
derivative of volume of the phase at constant en-
thalpy.
dV_dT_S() Method to calculate and return the temperature
derivative of volume of the phase at constant entropy.
dV_dT_U() Method to calculate and return the temperature
derivative of volume of the phase at constant inter-
nal energy.
dV_dV_A() Method to calculate and return the volume derivative
of volume of the phase at constant Helmholtz energy.
dV_dV_G() Method to calculate and return the volume derivative
of volume of the phase at constant Gibbs energy.
dV_dV_H() Method to calculate and return the volume derivative
of volume of the phase at constant enthalpy.
dV_dV_S() Method to calculate and return the volume derivative
of volume of the phase at constant entropy.
dV_dV_U() Method to calculate and return the volume derivative
of volume of the phase at constant internal energy.
dV_drho_A() Method to calculate and return the density derivative
of volume of the phase at constant Helmholtz energy.
dV_drho_G() Method to calculate and return the density derivative
of volume of the phase at constant Gibbs energy.
dV_drho_H() Method to calculate and return the density derivative
of volume of the phase at constant enthalpy.
dV_drho_S() Method to calculate and return the density derivative
of volume of the phase at constant entropy.
dV_drho_U() Method to calculate and return the density derivative
of volume of the phase at constant internal energy.
drho_dP_A() Method to calculate and return the pressure derivative
of density of the phase at constant Helmholtz energy.
drho_dP_G() Method to calculate and return the pressure derivative
of density of the phase at constant Gibbs energy.
drho_dP_H() Method to calculate and return the pressure derivative
of density of the phase at constant enthalpy.
drho_dP_S() Method to calculate and return the pressure derivative
of density of the phase at constant entropy.
drho_dP_U() Method to calculate and return the pressure derivative
of density of the phase at constant internal energy.
drho_dT_A() Method to calculate and return the temperature
derivative of density of the phase at constant
Helmholtz energy.
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drho_dT_G() Method to calculate and return the temperature
derivative of density of the phase at constant Gibbs
energy.
drho_dT_H() Method to calculate and return the temperature
derivative of density of the phase at constant en-
thalpy.
drho_dT_S() Method to calculate and return the temperature
derivative of density of the phase at constant entropy.
drho_dT_U() Method to calculate and return the temperature
derivative of density of the phase at constant internal
energy.
drho_dV_A() Method to calculate and return the volume derivative
of density of the phase at constant Helmholtz energy.
drho_dV_G() Method to calculate and return the volume derivative
of density of the phase at constant Gibbs energy.
drho_dV_H() Method to calculate and return the volume derivative
of density of the phase at constant enthalpy.
drho_dV_S() Method to calculate and return the volume derivative
of density of the phase at constant entropy.
drho_dV_U() Method to calculate and return the volume derivative
of density of the phase at constant internal energy.
drho_drho_A() Method to calculate and return the density derivative
of density of the phase at constant Helmholtz energy.
drho_drho_G() Method to calculate and return the density derivative
of density of the phase at constant Gibbs energy.
drho_drho_H() Method to calculate and return the density derivative
of density of the phase at constant enthalpy.
drho_drho_S() Method to calculate and return the density derivative
of density of the phase at constant entropy.
drho_drho_U() Method to calculate and return the density derivative
of density of the phase at constant internal energy.
helium_molar_weight() Method to calculate and return the effective quantiy
of helium in the phase as a molar weight, [g/mol].
helium_partial_pressure() Method to calculate and return the ideal partial pres-
sure of helium, [Pa]
humidity_ratio([phase]) Method to calculate and return the humidity ratio of
the phase; normally defined as the kg water/kg dry
air, the definition here is kg water/(kg rest of the
phase) [-]
hydrogen_molar_weight() Method to calculate and return the effective quantiy
of hydrogen in the phase as a molar weight, [g/mol].
hydrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen, [Pa]
hydrogen_sulfide_molar_weight() Method to calculate and return the effective quantiy
of hydrogen_sulfide in the phase as a molar weight,
[g/mol].
hydrogen_sulfide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen_sulfide, [Pa]
isentropic_exponent() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
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isentropic_exponent_PT() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 (1−𝑘) 𝑇 𝑘 = const.
isentropic_exponent_PV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
isentropic_exponent_TV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑇 𝑉 𝑘−1 = const.
isobaric_expansion() Method to calculate and return the isobatic expansion
coefficient of the bulk according to the selected cal-
culation methodology.
isothermal_bulk_modulus() Method to calculate and return the isothermal bulk
modulus of the phase.
k() Calculate and return the thermal conductivity
of the bulk according to the selected thermal
conductivity settings in BulkSettings, the set-
tings in ThermalConductivityGasMixture
and ThermalConductivityLiquidMixture,
and the configured pure-component set-
tings in ThermalConductivityGas and
ThermalConductivityLiquid.
kappa() Method to calculate and return the isothermal com-
pressibility of the bulk according to the selected cal-
culation methodology.
kgs() Method to calculate and return the pure-
component gas temperature-dependent ther-
mal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityGas objects.
kinematic_viscosity() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
kls() Method to calculate and return the pure-
component liquid temperature-dependent
thermal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityLiquid objects.
log_zs() Method to calculate and return the log of mole frac-
tions specified.
m() Method to return the mass flow rate of this phase.
methane_molar_weight() Method to calculate and return the effective quantiy
of methane in the phase as a molar weight, [g/mol].
methane_partial_pressure() Method to calculate and return the ideal partial pres-
sure of methane, [Pa]
ms() Method to return the mass flow rates of each compo-
nent in this phase.
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mu() Calculate and return the viscosity of the
bulk according to the selected viscos-
ity settings in BulkSettings, the set-
tings in ViscosityGasMixture and
ViscosityLiquidMixture, and the config-
ured pure-component settings in ViscosityGas
and ViscosityLiquid.
mugs() Method to calculate and return the pure-component
gas temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityGas ob-
jects.
muls() Method to calculate and return the pure-component
liquid temperature-dependent viscosity of
each species from the thermo.viscosity.
ViscosityLiquid objects.
n() Method to return the molar flow rate of this phase.
nitrogen_molar_weight() Method to calculate and return the effective quantiy
of nitrogen in the phase as a molar weight, [g/mol].
nitrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of nitrogen, [Pa]
ns() Method to return the molar flow rates of each com-
ponent in this phase.
nu() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
oxygen_molar_weight() Method to calculate and return the effective quantiy
of oxygen in the phase as a molar weight, [g/mol].
oxygen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of oxygen, [Pa]
partial_pressures() Method to return the partial pressures of each com-
ponent in the phase.
pseudo_Pc([phase]) Method to calculate and return the pseudocritical
pressure calculated using Kay's rule (linear mole
fractions):
pseudo_Tc([phase]) Method to calculate and return the pseudocritical
temperature calculated using Kay's rule (linear mole
fractions):
pseudo_Vc([phase]) Method to calculate and return the pseudocritical vol-
ume calculated using Kay's rule (linear mole frac-
tions):
pseudo_Zc([phase]) Method to calculate and return the pseudocritical
compressibility calculated using Kay's rule (linear
mole fractions):
pseudo_omega([phase]) Method to calculate and return the pseudocritical
acentric factor calculated using Kay's rule (linear
mole fractions):
rho() Method to calculate and return the molar density of
the phase.
rho_mass([phase]) Method to calculate and return mass density of the
phase.
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rho_mass_liquid_ref ([phase]) Method to calculate and return the liquid refer-
ence mass density according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
sigma() Calculate and return the surface tension of the
bulk according to the selected surface ten-
sion settings in BulkSettings, the settings in
SurfaceTensionMixture and the configured
pure-component settings in SurfaceTension.
sigmas() Method to calculate and return the pure-component
surface tensions of each species from the thermo.
interface.SurfaceTension objects.
speed_of_sound() Method to calculate and return the molar speed of
sound of the bulk according to the selected calcula-
tion methodology.
speed_of_sound_ideal_gas() Method to calculate and return the molar speed of
sound of an ideal gas phase at the current conditions.
speed_of_sound_ideal_gas_mass() Method to calculate and return the mass speed of
sound of an ideal gas phase at the current conditions.
speed_of_sound_mass() Method to calculate and return the speed of sound of
the phase.
thermal_diffusivity() Method to calculate and return the thermal diffusivity
of the phase.
value(name[, phase]) Method to retrieve a property from a string.
water_molar_weight() Method to calculate and return the effective quantiy
of water in the phase as a molar weight, [g/mol].
water_partial_pressure() Method to calculate and return the ideal partial pres-
sure of water, [Pa]
ws([phase]) Method to calculate and return the mass fractions of
the phase, [-]
ws_no_water([phase]) Method to calculate and return the mass fractions of
all species in the phase, normalized to a water-free
basis (the mass fraction of water returned is zero).
zs_no_water([phase]) Method to calculate and return the mole fractions of
all species in the phase, normalized to a water-free
basis (the mole fraction of water returned is zero).

B_from_Z
activities
dfugacities_dP
dfugacities_dT
dlnphis_dP
dlnphis_dT
dlnphis_dns
dphis_dP
dphis_dT
dphis_dzs
fugacities
lnphis
phis

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A()
Method to calculate and return the Helmholtz energy of the phase.

𝐴 = 𝑈 − 𝑇𝑆

Returns
A [float] Helmholtz energy, [J/mol]
API(phase=None)
Method to calculate and return the API of the phase.
141.5
API gravity = − 131.5
SG
Returns
API [float] API of the fluid [-]
A_dep()
Method to calculate and return the departure Helmholtz energy of the phase.

𝐴𝑑𝑒𝑝 = 𝑈𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

Returns
A_dep [float] Departure Helmholtz energy, [J/mol]
A_dep_flow(phase=None)
Method to return the flow rate of the difference between the ideal-gas Helmholtz energy of this phase and
the Helmholtz energy of the phase This method is only available when the phase is linked to an Equilibri-
umStream.
Returns
A_dep_flow [float] Flow rate of departure Helmholtz energy, [J/s]
A_dep_mass()
Method to calculate and return the departure mass Helmholtz energy of the phase.
Returns
A_dep_mass [float] Departure mass Helmholtz energy, [J/kg]
A_flow(phase=None)
Method to return the flow rate of Helmholtz energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
A_flow [float] Flow rate of Helmholtz energy, [J/s]
A_formation_ideal_gas(phase=None)
Method to calculate and return the ideal-gas Helmholtz energy of formation of the phase (as if the phase
was an ideal gas).

𝐴𝑖𝑔 𝑖𝑔 𝑖𝑔 𝑖𝑔
𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇𝑟𝑒𝑓 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

Returns
A_formation_ideal_gas [float] Helmholtz energy of formation of the phase on a reactive
basis as an ideal gas, [J/(mol)]

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A_formation_ideal_gas_mass()
Method to calculate and return the ideal-gas formation mass Helmholtz energy of the phase.
Returns
A_formation_ideal_gas_mass [float] Formation mass Helmholtz energy, [J/kg]
A_ideal_gas(phase=None)
Method to calculate and return the ideal-gas Helmholtz energy of the phase.

𝐴𝑖𝑔 = 𝑈 𝑖𝑔 − 𝑇 𝑆 𝑖𝑔

Returns
A_ideal_gas [float] Ideal gas Helmholtz free energy, [J/(mol)]
A_ideal_gas_mass()
Method to calculate and return the mass ideal-gas Helmholtz energy of the phase.
Returns
A_ideal_gas_mass [float] Ideal gas mass Helmholtz free energy, [J/(kg)]
A_mass(phase=None)
Method to calculate and return mass Helmholtz energy of the phase.
1000𝐴𝑚𝑜𝑙𝑎𝑟
𝐴𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
A_mass [float] Mass Helmholtz energy, [J/(kg)]
A_reactive()
Method to calculate and return the Helmholtz free energy of the phase on a reactive basis.

𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

Returns
A_reactive [float] Helmholtz free energy of the phase on a reactive basis, [J/(mol)]
A_reactive_mass()
Method to calculate and return mass Helmholtz energy on a reactive basis of the phase.
1000𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
A_reactive_mass [float] Mass Helmholtz energy on a reactive basis, [J/kg]
Actinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Actinium, [atoms/s]
Actinium_atom_flow()
Method to calculate and return the mole flow that is Actinium, [mol/s]
Actinium_atom_fraction()
Method to calculate and return the mole fraction that is Actinium element, [-]
Actinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Actinium element, [kg/s]
Actinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Actinium element, [-]

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Aluminium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Aluminium, [atoms/s]
Aluminium_atom_flow()
Method to calculate and return the mole flow that is Aluminium, [mol/s]
Aluminium_atom_fraction()
Method to calculate and return the mole fraction that is Aluminium element, [-]
Aluminium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Aluminium element, [kg/s]
Aluminium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Aluminium element, [-]
Americium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Americium, [atoms/s]
Americium_atom_flow()
Method to calculate and return the mole flow that is Americium, [mol/s]
Americium_atom_fraction()
Method to calculate and return the mole fraction that is Americium element, [-]
Americium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Americium element, [kg/s]
Americium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Americium element, [-]
Antimony_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Antimony, [atoms/s]
Antimony_atom_flow()
Method to calculate and return the mole flow that is Antimony, [mol/s]
Antimony_atom_fraction()
Method to calculate and return the mole fraction that is Antimony element, [-]
Antimony_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Antimony element, [kg/s]
Antimony_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Antimony element, [-]
Argon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Argon, [atoms/s]
Argon_atom_flow()
Method to calculate and return the mole flow that is Argon, [mol/s]
Argon_atom_fraction()
Method to calculate and return the mole fraction that is Argon element, [-]
Argon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Argon element, [kg/s]
Argon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Argon element, [-]
Arsenic_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Arsenic, [atoms/s]

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Arsenic_atom_flow()
Method to calculate and return the mole flow that is Arsenic, [mol/s]
Arsenic_atom_fraction()
Method to calculate and return the mole fraction that is Arsenic element, [-]
Arsenic_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Arsenic element, [kg/s]
Arsenic_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Arsenic element, [-]
Astatine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Astatine, [atoms/s]
Astatine_atom_flow()
Method to calculate and return the mole flow that is Astatine, [mol/s]
Astatine_atom_fraction()
Method to calculate and return the mole fraction that is Astatine element, [-]
Astatine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Astatine element, [kg/s]
Astatine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Astatine element, [-]
B_from_Z()

Barium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Barium, [atoms/s]
Barium_atom_flow()
Method to calculate and return the mole flow that is Barium, [mol/s]
Barium_atom_fraction()
Method to calculate and return the mole fraction that is Barium element, [-]
Barium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Barium element, [kg/s]
Barium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Barium element, [-]
Berkelium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Berkelium, [atoms/s]
Berkelium_atom_flow()
Method to calculate and return the mole flow that is Berkelium, [mol/s]
Berkelium_atom_fraction()
Method to calculate and return the mole fraction that is Berkelium element, [-]
Berkelium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Berkelium element, [kg/s]
Berkelium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Berkelium element, [-]
Beryllium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Beryllium, [atoms/s]

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Beryllium_atom_flow()
Method to calculate and return the mole flow that is Beryllium, [mol/s]
Beryllium_atom_fraction()
Method to calculate and return the mole fraction that is Beryllium element, [-]
Beryllium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Beryllium element, [kg/s]
Beryllium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Beryllium element, [-]
Bismuth_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bismuth, [atoms/s]
Bismuth_atom_flow()
Method to calculate and return the mole flow that is Bismuth, [mol/s]
Bismuth_atom_fraction()
Method to calculate and return the mole fraction that is Bismuth element, [-]
Bismuth_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bismuth element, [kg/s]
Bismuth_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bismuth element, [-]
Bohrium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bohrium, [atoms/s]
Bohrium_atom_flow()
Method to calculate and return the mole flow that is Bohrium, [mol/s]
Bohrium_atom_fraction()
Method to calculate and return the mole fraction that is Bohrium element, [-]
Bohrium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bohrium element, [kg/s]
Bohrium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bohrium element, [-]
Boron_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Boron, [atoms/s]
Boron_atom_flow()
Method to calculate and return the mole flow that is Boron, [mol/s]
Boron_atom_fraction()
Method to calculate and return the mole fraction that is Boron element, [-]
Boron_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Boron element, [kg/s]
Boron_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Boron element, [-]
Bromine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bromine, [atoms/s]
Bromine_atom_flow()
Method to calculate and return the mole flow that is Bromine, [mol/s]

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Bromine_atom_fraction()
Method to calculate and return the mole fraction that is Bromine element, [-]
Bromine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bromine element, [kg/s]
Bromine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bromine element, [-]
property CASs
CAS registration numbers for each component, [-].
Returns
CASs [list[str]] CAS registration numbers for each component, [-].
Cadmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cadmium, [atoms/s]
Cadmium_atom_flow()
Method to calculate and return the mole flow that is Cadmium, [mol/s]
Cadmium_atom_fraction()
Method to calculate and return the mole fraction that is Cadmium element, [-]
Cadmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cadmium element, [kg/s]
Cadmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cadmium element, [-]
Caesium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Caesium, [atoms/s]
Caesium_atom_flow()
Method to calculate and return the mole flow that is Caesium, [mol/s]
Caesium_atom_fraction()
Method to calculate and return the mole fraction that is Caesium element, [-]
Caesium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Caesium element, [kg/s]
Caesium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Caesium element, [-]
Calcium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Calcium, [atoms/s]
Calcium_atom_flow()
Method to calculate and return the mole flow that is Calcium, [mol/s]
Calcium_atom_fraction()
Method to calculate and return the mole fraction that is Calcium element, [-]
Calcium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Calcium element, [kg/s]
Calcium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Calcium element, [-]
Californium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Californium, [atoms/s]

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Californium_atom_flow()
Method to calculate and return the mole flow that is Californium, [mol/s]
Californium_atom_fraction()
Method to calculate and return the mole fraction that is Californium element, [-]
Californium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Californium element, [kg/s]
Californium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Californium element, [-]
Carbon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Carbon, [atoms/s]
Carbon_atom_flow()
Method to calculate and return the mole flow that is Carbon, [mol/s]
Carbon_atom_fraction()
Method to calculate and return the mole fraction that is Carbon element, [-]
Carbon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Carbon element, [kg/s]
Carbon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Carbon element, [-]
property Carcinogens
Status of each component in cancer causing registries, [-].
Returns
Carcinogens [list[dict]] Status of each component in cancer causing registries, [-].
property Ceilings
Ceiling exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns
Ceilings [list[tuple[(float, str)]]] Ceiling exposure limits to chemicals (and their units; ppm
or mg/m^3), [various].
Cerium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cerium, [atoms/s]
Cerium_atom_flow()
Method to calculate and return the mole flow that is Cerium, [mol/s]
Cerium_atom_fraction()
Method to calculate and return the mole fraction that is Cerium element, [-]
Cerium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cerium element, [kg/s]
Cerium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cerium element, [-]
Chlorine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Chlorine, [atoms/s]
Chlorine_atom_flow()
Method to calculate and return the mole flow that is Chlorine, [mol/s]
Chlorine_atom_fraction()
Method to calculate and return the mole fraction that is Chlorine element, [-]

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Chlorine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Chlorine element, [kg/s]
Chlorine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Chlorine element, [-]
Chromium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Chromium, [atoms/s]
Chromium_atom_flow()
Method to calculate and return the mole flow that is Chromium, [mol/s]
Chromium_atom_fraction()
Method to calculate and return the mole fraction that is Chromium element, [-]
Chromium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Chromium element, [kg/s]
Chromium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Chromium element, [-]
Cobalt_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cobalt, [atoms/s]
Cobalt_atom_flow()
Method to calculate and return the mole flow that is Cobalt, [mol/s]
Cobalt_atom_fraction()
Method to calculate and return the mole fraction that is Cobalt element, [-]
Cobalt_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cobalt element, [kg/s]
Cobalt_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cobalt element, [-]
Copernicium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Copernicium, [atoms/s]
Copernicium_atom_flow()
Method to calculate and return the mole flow that is Copernicium, [mol/s]
Copernicium_atom_fraction()
Method to calculate and return the mole fraction that is Copernicium element, [-]
Copernicium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Copernicium element, [kg/s]
Copernicium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Copernicium element, [-]
Copper_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Copper, [atoms/s]
Copper_atom_flow()
Method to calculate and return the mole flow that is Copper, [mol/s]
Copper_atom_fraction()
Method to calculate and return the mole fraction that is Copper element, [-]
Copper_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Copper element, [kg/s]

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Copper_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Copper element, [-]
Cp()
Method to calculate and return the constant-temperature and constant phase-fraction heat capacity of the
bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐶𝑝 = 𝐶𝑝,𝑖 𝛽𝑖
𝑖

Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
Cp_Cv_ratio()
Method to calculate and return the Cp/Cv ratio of the phase.
𝐶𝑝
𝐶𝑣
Returns
Cp_Cv_ratio [float] Cp/Cv ratio, [-]
Cp_Cv_ratio_ideal_gas(phase=None)
Method to calculate and return the ratio of the ideal-gas heat capacity to its constant-volume heat capacity.

𝐶𝑝𝑖𝑔
𝐶𝑣𝑖𝑔
Returns
Cp_Cv_ratio_ideal_gas [float] Cp/Cv for the phase as an ideal gas, [-]
Cp_dep(phase=None)
Method to calculate and return the difference between the actual Cp and the ideal-gas heat capacity 𝐶𝑝𝑖𝑔 of
the phase.

𝐶𝑝𝑑𝑒𝑝 = 𝐶𝑝 − 𝐶𝑝𝑖𝑔

Returns
Cp_dep [float] Departure ideal gas heat capacity, [J/(mol*K)]
Cp_dep_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.
1000𝐶𝑝𝑑𝑒𝑝,𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑑𝑒𝑝,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cp_dep_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cp_ideal_gas(phase=None)
Method to calculate and return the ideal-gas heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑝𝑖𝑔 = 𝑧𝑖 𝐶𝑝,𝑖
𝑖

Returns
Cp [float] Ideal gas heat capacity, [J/(mol*K)]

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Cp_ideal_gas_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.
1000𝐶𝑝𝑖𝑑𝑒𝑎𝑙,𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑖𝑑𝑒𝑎𝑙,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cp_ideal_gas_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cp_mass(phase=None)
Method to calculate and return mass constant pressure heat capacity of the phase.
1000𝐶𝑝𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cp_mass [float] Mass heat capacity, [J/(kg*K)]
Cpgs()
Method to calculate and return the pure-component ideal gas heat capacities of each species from the
thermo.heat_capacity.HeatCapacityGas objects.
Returns
Cpgs [list[float]] Ideal gas pure component heat capacities, [J/(mol*K)]
Cpls()
Method to calculate and return the pure-component liquid temperature-dependent heat capacities of each
species from the thermo.heat_capacity.HeatCapacityLiquid objects.
Note that some correlation methods for liquid heat capacity are at low pressure, and others are along the
saturation line. There is a large difference in values.
Returns
Cpls [list[float]] Pure component liquid heat capacities, [J/(mol*K)]
Cpss()
Method to calculate and return the pure-component solid heat capacities of each species from the thermo.
heat_capacity.HeatCapacitySolid objects.
Returns
Cpss [list[float]] Pure component solid heat capacities, [J/(mol*K)]
Curium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Curium, [atoms/s]
Curium_atom_flow()
Method to calculate and return the mole flow that is Curium, [mol/s]
Curium_atom_fraction()
Method to calculate and return the mole fraction that is Curium element, [-]
Curium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Curium element, [kg/s]
Curium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Curium element, [-]
Cv()
Method to calculate and return the constant-volume heat capacity Cv of the phase.
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑣 = 𝑇 / + 𝐶𝑝
𝜕𝑇 𝑉 𝜕𝑉 𝑇

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Returns
Cv [float] Constant volume molar heat capacity, [J/(mol*K)]
Cv_dep(phase=None)
Method to calculate and return the difference between the actual Cv and the ideal-gas constant volume heat
capacity 𝐶𝑣𝑖𝑔 of the phase.

𝐶𝑣𝑑𝑒𝑝 = 𝐶𝑣 − 𝐶𝑣𝑖𝑔

Returns
Cv_dep [float] Departure ideal gas constant volume heat capacity, [J/(mol*K)]
Cv_dep_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.

1000𝐶𝑣𝑑𝑒𝑝,𝑚𝑜𝑙𝑎𝑟
𝐶𝑣𝑑𝑒𝑝,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cv_dep_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cv_ideal_gas(phase=None)
Method to calculate and return the ideal-gas constant volume heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑣𝑖𝑔 = 𝑧𝑖 𝐶𝑝,𝑖 −𝑅
𝑖

Returns
Cv [float] Ideal gas constant volume heat capacity, [J/(mol*K)]
Cv_mass(phase=None)
Method to calculate and return mass constant volume heat capacity of the phase.

1000𝐶𝑣𝑚𝑜𝑙𝑎𝑟
𝐶𝑣𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cv_mass [float] Mass constant volume heat capacity, [J/(kg*K)]
Darmstadtium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Darmstadtium, [atoms/s]
Darmstadtium_atom_flow()
Method to calculate and return the mole flow that is Darmstadtium, [mol/s]
Darmstadtium_atom_fraction()
Method to calculate and return the mole fraction that is Darmstadtium element, [-]
Darmstadtium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Darmstadtium element, [kg/s]
Darmstadtium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Darmstadtium element, [-]
Dubnium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Dubnium, [atoms/s]
Dubnium_atom_flow()
Method to calculate and return the mole flow that is Dubnium, [mol/s]

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Dubnium_atom_fraction()
Method to calculate and return the mole fraction that is Dubnium element, [-]
Dubnium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Dubnium element, [kg/s]
Dubnium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Dubnium element, [-]
Dysprosium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Dysprosium, [atoms/s]
Dysprosium_atom_flow()
Method to calculate and return the mole flow that is Dysprosium, [mol/s]
Dysprosium_atom_fraction()
Method to calculate and return the mole fraction that is Dysprosium element, [-]
Dysprosium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Dysprosium element, [kg/s]
Dysprosium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Dysprosium element, [-]
Einsteinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Einsteinium, [atoms/s]
Einsteinium_atom_flow()
Method to calculate and return the mole flow that is Einsteinium, [mol/s]
Einsteinium_atom_fraction()
Method to calculate and return the mole fraction that is Einsteinium element, [-]
Einsteinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Einsteinium element, [kg/s]
Einsteinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Einsteinium element, [-]
property EnthalpySublimations
Wrapper to obtain the list of EnthalpySublimations objects of the associated
PropertyCorrelationsPackage.
property EnthalpyVaporizations
Wrapper to obtain the list of EnthalpyVaporizations objects of the associated
PropertyCorrelationsPackage.
Erbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Erbium, [atoms/s]
Erbium_atom_flow()
Method to calculate and return the mole flow that is Erbium, [mol/s]
Erbium_atom_fraction()
Method to calculate and return the mole fraction that is Erbium element, [-]
Erbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Erbium element, [kg/s]
Erbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Erbium element, [-]
Europium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Europium, [atoms/s]

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Europium_atom_flow()
Method to calculate and return the mole flow that is Europium, [mol/s]
Europium_atom_fraction()
Method to calculate and return the mole fraction that is Europium element, [-]
Europium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Europium element, [kg/s]
Europium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Europium element, [-]
Fermium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Fermium, [atoms/s]
Fermium_atom_flow()
Method to calculate and return the mole flow that is Fermium, [mol/s]
Fermium_atom_fraction()
Method to calculate and return the mole fraction that is Fermium element, [-]
Fermium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Fermium element, [kg/s]
Fermium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Fermium element, [-]
Flerovium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Flerovium, [atoms/s]
Flerovium_atom_flow()
Method to calculate and return the mole flow that is Flerovium, [mol/s]
Flerovium_atom_fraction()
Method to calculate and return the mole fraction that is Flerovium element, [-]
Flerovium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Flerovium element, [kg/s]
Flerovium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Flerovium element, [-]
Fluorine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Fluorine, [atoms/s]
Fluorine_atom_flow()
Method to calculate and return the mole flow that is Fluorine, [mol/s]
Fluorine_atom_fraction()
Method to calculate and return the mole fraction that is Fluorine element, [-]
Fluorine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Fluorine element, [kg/s]
Fluorine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Fluorine element, [-]
Francium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Francium, [atoms/s]
Francium_atom_flow()
Method to calculate and return the mole flow that is Francium, [mol/s]

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Francium_atom_fraction()
Method to calculate and return the mole fraction that is Francium element, [-]
Francium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Francium element, [kg/s]
Francium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Francium element, [-]
G()
Method to calculate and return the Gibbs free energy of the phase.

𝐺 = 𝐻 − 𝑇𝑆

Returns
G [float] Gibbs free energy, [J/mol]
property GWPs
Global Warming Potentials for each component (impact/mass chemical)/(impact/mass CO2), [-].
Returns
GWPs [list[float]] Global Warming Potentials for each component (impact/mass chemi-
cal)/(impact/mass CO2), [-].
G_dep()
Method to calculate and return the departure Gibbs free energy of the phase.

𝐺𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

Returns
G_dep [float] Departure Gibbs free energy, [J/mol]
G_dep_flow(phase=None)
Method to return the flow rate of the difference between the ideal-gas Gibbs free energy of this phase and
the actual Gibbs free energy of the phase This method is only available when the phase is linked to an
EquilibriumStream.
Returns
G_dep_flow [float] Flow rate of departure Gibbs energy, [J/s]
G_dep_mass()
Method to calculate and return the mass departure Gibbs free energy of the phase.
Returns
G_dep_mass [float] Departure mass Gibbs free energy, [J/kg]
G_flow(phase=None)
Method to return the flow rate of Gibbs free energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
G_flow [float] Flow rate of Gibbs energy, [J/s]
G_formation_ideal_gas(phase=None)
Method to calculate and return the ideal-gas Gibbs free energy of formation of the phase (as if the phase
was an ideal gas).

𝐺𝑖𝑔 𝑖𝑔 𝑖𝑔 𝑖𝑔
𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇𝑟𝑒𝑓 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

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Returns
G_formation_ideal_gas [float] Gibbs free energy of formation of the phase on a reactive
basis as an ideal gas, [J/(mol)]
G_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation Gibbs free energy of the phase.
Returns
G_formation_ideal_gas_mass [float] Formation mass Gibbs free energy, [J/kg]
G_ideal_gas(phase=None)
Method to calculate and return the ideal-gas Gibbs free energy of the phase.

𝐺𝑖𝑔 = 𝐻 𝑖𝑔 − 𝑇 𝑆 𝑖𝑔

Returns
G_ideal_gas [float] Ideal gas free energy, [J/(mol)]
G_ideal_gas_mass()
Method to calculate and return the mass ideal-gas Gibbs free energy of the phase.
Returns
G_ideal_gas_mass [float] Ideal gas mass free energy, [J/(kg)]
G_mass(phase=None)
Method to calculate and return mass Gibbs energy of the phase.

1000𝐺𝑚𝑜𝑙𝑎𝑟
𝐺𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
G_mass [float] Mass Gibbs energy, [J/(kg)]
G_min_criteria()
Method to calculate and return the Gibbs energy criteria required for comparing phase stability. This cal-
culation can be faster than calculating the full Gibbs energy. For this comparison to work, all phases must
use the ideal gas basis.

𝐺criteria = 𝐺𝑑𝑒𝑝 + 𝑅𝑇
∑︁
𝑧𝑖 ln 𝑧𝑖
𝑖

Returns
G_crit [float] Gibbs free energy like criteria [J/mol]
G_reactive()
Method to calculate and return the Gibbs free energy of the phase on a reactive basis.

𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

Returns
G_reactive [float] Gibbs free energy of the phase on a reactive basis, [J/(mol)]
G_reactive_mass()
Method to calculate and return mass Gibbs free energy on a reactive basis of the phase.

1000𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊

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Returns
G_reactive_mass [float] Gibbs free energy on a reactive basis, [J/kg]
Gadolinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gadolinium, [atoms/s]
Gadolinium_atom_flow()
Method to calculate and return the mole flow that is Gadolinium, [mol/s]
Gadolinium_atom_fraction()
Method to calculate and return the mole fraction that is Gadolinium element, [-]
Gadolinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gadolinium element, [kg/s]
Gadolinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gadolinium element, [-]
Gallium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gallium, [atoms/s]
Gallium_atom_flow()
Method to calculate and return the mole flow that is Gallium, [mol/s]
Gallium_atom_fraction()
Method to calculate and return the mole fraction that is Gallium element, [-]
Gallium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gallium element, [kg/s]
Gallium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gallium element, [-]
Germanium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Germanium, [atoms/s]
Germanium_atom_flow()
Method to calculate and return the mole flow that is Germanium, [mol/s]
Germanium_atom_fraction()
Method to calculate and return the mole fraction that is Germanium element, [-]
Germanium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Germanium element, [kg/s]
Germanium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Germanium element, [-]
property Gfgs
Ideal gas standard molar Gibbs free energy of formation for each component, [J/mol].
Returns
Gfgs [list[float]] Ideal gas standard molar Gibbs free energy of formation for each compo-
nent, [J/mol].
property Gfgs_mass
Ideal gas standard Gibbs free energy of formation for each component, [J/kg].
Returns
Gfgs_mass [list[float]] Ideal gas standard Gibbs free energy of formation for each compo-
nent, [J/kg].

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Gold_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gold, [atoms/s]
Gold_atom_flow()
Method to calculate and return the mole flow that is Gold, [mol/s]
Gold_atom_fraction()
Method to calculate and return the mole fraction that is Gold element, [-]
Gold_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gold element, [kg/s]
Gold_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gold element, [-]
H()
Method to calculate and return the constant-temperature and constant phase-fraction enthalpy of the bulk
phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐻= 𝐻𝑖 𝛽𝑖
𝑖

Returns
H [float] Molar enthalpy, [J/(mol)]
H_C_ratio(phase=None)
Method to calculate and return the atomic ratio of hydrogen atoms to carbon atoms, based on the current
composition of the phase.
Returns
H_C_ratio [float] H/C ratio on a molar basis, [-]

Notes

None is returned if no species are present that have carbon atoms.

H_C_ratio_mass(phase=None)
Method to calculate and return the mass ratio of hydrogen atoms to carbon atoms, based on the current
composition of the phase.
Returns
H_C_ratio_mass [float] H/C ratio on a mass basis, [-]

Notes

None is returned if no species are present that have carbon atoms.

property H_calc
H_dep(phase=None)
Method to calculate and return the difference between the actual H and the ideal-gas enthalpy of the phase.

𝐻 𝑑𝑒𝑝 = 𝐻 − 𝐻 𝑖𝑔

Returns
H_dep [float] Departure enthalpy, [J/(mol)]

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H_dep_flow(phase=None)
Method to return the flow rate of the difference between the ideal-gas energy of this phase and the actual
energy of the phase This method is only available when the phase is linked to an EquilibriumStream.
Returns
H_dep_flow [float] Flow rate of departure energy, [J/s]
H_dep_mass()
Method to calculate and return the mass departure enthalpy of the phase.
Returns
H_dep_mass [float] Departure mass enthalpy free energy, [J/kg]
H_flow(phase=None)
Method to return the flow rate of enthalpy of this phase. This method is only available when the phase is
linked to an EquilibriumStream.
Returns
H_flow [float] Flow rate of energy, [J/s]
H_formation_ideal_gas(phase=None)
Method to calculate and return the ideal-gas enthalpy of formation of the phase (as if the phase was an ideal
gas).
𝑖𝑔
∑︁
𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑧𝑖 𝐻𝑓,𝑖
𝑖

Returns
H_formation_ideal_gas [float] Enthalpy of formation of the phase on a reactive basis as an
ideal gas, [J/mol]
H_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation enthalpy of the phase.
Returns
H_formation_ideal_gas_mass [float] Formation mass enthalpy, [J/kg]
H_ideal_gas(phase=None)
Method to calculate and return the ideal-gas enthalpy of the phase.
∑︁
𝐻 𝑖𝑔 = 𝑧𝑖 𝐻𝑖𝑖𝑔
𝑖

Returns
H [float] Ideal gas enthalpy, [J/(mol)]
H_ideal_gas_mass()
Method to calculate and return the mass ideal-gas enthalpy of the phase.
Returns
H_ideal_gas_mass [float] Ideal gas mass enthalpy, [J/(kg)]
H_mass(phase=None)
Method to calculate and return mass enthalpy of the phase.
1000𝐻𝑚𝑜𝑙𝑎𝑟
𝐻𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns

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H_mass [float] Mass enthalpy, [J/kg]

H_reactive()
Method to calculate and return the constant-temperature and constant phase-fraction reactive enthalpy of
the bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐻reactive = 𝐻reactive,𝑖 𝛽𝑖
𝑖

Returns
H_reactive [float] Reactive molar enthalpy, [J/(mol)]
H_reactive_mass()
Method to calculate and return mass enthalpy on a reactive basis of the phase.

1000𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
H_reactive_mass [float] Mass enthalpy on a reactive basis, [J/kg]
Hafnium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hafnium, [atoms/s]
Hafnium_atom_flow()
Method to calculate and return the mole flow that is Hafnium, [mol/s]
Hafnium_atom_fraction()
Method to calculate and return the mole fraction that is Hafnium element, [-]
Hafnium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hafnium element, [kg/s]
Hafnium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hafnium element, [-]
Hassium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hassium, [atoms/s]
Hassium_atom_flow()
Method to calculate and return the mole flow that is Hassium, [mol/s]
Hassium_atom_fraction()
Method to calculate and return the mole fraction that is Hassium element, [-]
Hassium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hassium element, [kg/s]
Hassium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hassium element, [-]
Hc(phase=None)
Method to calculate and return the molar ideal-gas higher heat of combustion of the object, [J/mol]
Returns
Hc [float] Molar higher heat of combustion, [J/(mol)]
Hc_lower(phase=None)
Method to calculate and return the molar ideal-gas lower heat of combustion of the object, [J/mol]
Returns

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Hc_lower [float] Molar lower heat of combustion, [J/(mol)]

Hc_lower_mass(phase=None)
Method to calculate and return the mass ideal-gas lower heat of combustion of the object, [J/mol]
Returns
Hc_lower_mass [float] Mass lower heat of combustion, [J/(kg)]
Hc_lower_normal(phase=None)
Method to calculate and return the volumetric ideal-gas lower heat of combustion of the object using the
normal gas volume, [J/m^3]
Returns
Hc_lower_normal [float] Volumetric (normal) lower heat of combustion, [J/(m^3)]
Hc_lower_standard(phase=None)
Method to calculate and return the volumetric ideal-gas lower heat of combustion of the object using the
standard gas volume, [J/m^3]
Returns
Hc_lower_standard [float] Volumetric (standard) lower heat of combustion, [J/(m^3)]
Hc_mass(phase=None)
Method to calculate and return the mass ideal-gas higher heat of combustion of the object, [J/mol]
Returns
Hc_mass [float] Mass higher heat of combustion, [J/(kg)]
Hc_normal(phase=None)
Method to calculate and return the volumetric ideal-gas higher heat of combustion of the object using the
normal gas volume, [J/m^3]
Returns
Hc_normal [float] Volumetric (normal) higher heat of combustion, [J/(m^3)]
Hc_standard(phase=None)
Method to calculate and return the volumetric ideal-gas higher heat of combustion of the object using the
standard gas volume, [J/m^3]
Returns
Hc_normal [float] Volumetric (standard) higher heat of combustion, [J/(m^3)]
property Hcs
Higher standard molar heats of combustion for each component, [J/mol].
Returns
Hcs [list[float]] Higher standard molar heats of combustion for each component, [J/mol].
property Hcs_lower
Lower standard molar heats of combustion for each component, [J/mol].
Returns
Hcs_lower [list[float]] Lower standard molar heats of combustion for each component,
[J/mol].
property Hcs_lower_mass
Lower standard heats of combustion for each component, [J/kg].
Returns

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Hcs_lower_mass [list[float]] Lower standard heats of combustion for each component,

[J/kg].
property Hcs_mass
Higher standard heats of combustion for each component, [J/kg].
Returns
Hcs_mass [list[float]] Higher standard heats of combustion for each component, [J/kg].
property HeatCapacityGasMixture
Wrapper to obtain the list of HeatCapacityGasMixture objects of the associated
PropertyCorrelationsPackage.
property HeatCapacityGases
Wrapper to obtain the list of HeatCapacityGases objects of the associated
PropertyCorrelationsPackage.
property HeatCapacityLiquidMixture
Wrapper to obtain the list of HeatCapacityLiquidMixture objects of the associated
PropertyCorrelationsPackage.
property HeatCapacityLiquids
Wrapper to obtain the list of HeatCapacityLiquids objects of the associated
PropertyCorrelationsPackage.
property HeatCapacitySolidMixture
Wrapper to obtain the list of HeatCapacitySolidMixture objects of the associated
PropertyCorrelationsPackage.
property HeatCapacitySolids
Wrapper to obtain the list of HeatCapacitySolids objects of the associated
PropertyCorrelationsPackage.
Helium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Helium, [atoms/s]
Helium_atom_flow()
Method to calculate and return the mole flow that is Helium, [mol/s]
Helium_atom_fraction()
Method to calculate and return the mole fraction that is Helium element, [-]
Helium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Helium element, [kg/s]
Helium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Helium element, [-]
property Hf_STPs
Standard state molar enthalpies of formation for each component, [J/mol].
Returns
Hf_STPs [list[float]] Standard state molar enthalpies of formation for each component,
[J/mol].
property Hf_STPs_mass
Standard state mass enthalpies of formation for each component, [J/kg].
Returns
Hf_STPs_mass [list[float]] Standard state mass enthalpies of formation for each component,
[J/kg].

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property Hfgs
Ideal gas standard molar enthalpies of formation for each component, [J/mol].
Returns
Hfgs [list[float]] Ideal gas standard molar enthalpies of formation for each component,
[J/mol].
property Hfgs_mass
Ideal gas standard enthalpies of formation for each component, [J/kg].
Returns
Hfgs_mass [list[float]] Ideal gas standard enthalpies of formation for each component, [J/kg].
property Hfus_Tms
Molar heats of fusion for each component at their respective melting points, [J/mol].
Returns
Hfus_Tms [list[float]] Molar heats of fusion for each component at their respective melting
points, [J/mol].
property Hfus_Tms_mass
Heats of fusion for each component at their respective melting points, [J/kg].
Returns
Hfus_Tms_mass [list[float]] Heats of fusion for each component at their respective melting
points, [J/kg].
Holmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Holmium, [atoms/s]
Holmium_atom_flow()
Method to calculate and return the mole flow that is Holmium, [mol/s]
Holmium_atom_fraction()
Method to calculate and return the mole fraction that is Holmium element, [-]
Holmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Holmium element, [kg/s]
Holmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Holmium element, [-]
property Hsub_Tts
Heats of sublimation for each component at their respective triple points, [J/mol].
Returns
Hsub_Tts [list[float]] Heats of sublimation for each component at their respective triple
points, [J/mol].
property Hsub_Tts_mass
Heats of sublimation for each component at their respective triple points, [J/kg].
Returns
Hsub_Tts_mass [list[float]] Heats of sublimation for each component at their respective
triple points, [J/kg].
Hsubs()
Method to calculate and return the pure-component enthalpy of sublimation of each species from the
thermo.phase_change.EnthalpySublimation objects.

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Returns
Hsubs [list[float]] Sublimation enthalpies, [J/mol]

Notes

Warning: This is not necessarily consistent with the saturation enthalpy change calculated by a flash
algorithm.

property Hvap_298s
Molar heats of vaporization for each component at 298.15 K, [J/mol].
Returns
Hvap_298s [list[float]] Molar heats of vaporization for each component at 298.15 K, [J/mol].
property Hvap_298s_mass
Heats of vaporization for each component at 298.15 K, [J/kg].
Returns
Hvap_298s_mass [list[float]] Heats of vaporization for each component at 298.15 K, [J/kg].
property Hvap_Tbs
Molar heats of vaporization for each component at their respective normal boiling points, [J/mol].
Returns
Hvap_Tbs [list[float]] Molar heats of vaporization for each component at their respective
normal boiling points, [J/mol].
property Hvap_Tbs_mass
Heats of vaporization for each component at their respective normal boiling points, [J/kg].
Returns
Hvap_Tbs_mass [list[float]] Heats of vaporization for each component at their respective
normal boiling points, [J/kg].
Hvaps()
Method to calculate and return the pure-component enthalpy of vaporization of each species from the
thermo.phase_change.EnthalpyVaporization objects.
Returns
Hvaps [list[float]] Enthalpies of vaporization, [J/mol]

Notes

Warning: This is not necessarily consistent with the saturation enthalpy change calculated by a flash
algorithm.

Hydrogen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hydrogen, [atoms/s]
Hydrogen_atom_flow()
Method to calculate and return the mole flow that is Hydrogen, [mol/s]

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Hydrogen_atom_fraction()
Method to calculate and return the mole fraction that is Hydrogen element, [-]
Hydrogen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hydrogen element, [kg/s]
Hydrogen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hydrogen element, [-]
property IDs
Alias of CASs.
property InChI_Keys
InChI Keys for each component, [-].
Returns
InChI_Keys [list[str]] InChI Keys for each component, [-].
property InChIs
InChI strings for each component, [-].
Returns
InChIs [list[str]] InChI strings for each component, [-].
Indium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Indium, [atoms/s]
Indium_atom_flow()
Method to calculate and return the mole flow that is Indium, [mol/s]
Indium_atom_fraction()
Method to calculate and return the mole fraction that is Indium element, [-]
Indium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Indium element, [kg/s]
Indium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Indium element, [-]
Iodine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iodine, [atoms/s]
Iodine_atom_flow()
Method to calculate and return the mole flow that is Iodine, [mol/s]
Iodine_atom_fraction()
Method to calculate and return the mole fraction that is Iodine element, [-]
Iodine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iodine element, [kg/s]
Iodine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iodine element, [-]
Iridium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iridium, [atoms/s]
Iridium_atom_flow()
Method to calculate and return the mole flow that is Iridium, [mol/s]
Iridium_atom_fraction()
Method to calculate and return the mole fraction that is Iridium element, [-]

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Iridium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iridium element, [kg/s]
Iridium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iridium element, [-]
Iron_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iron, [atoms/s]
Iron_atom_flow()
Method to calculate and return the mole flow that is Iron, [mol/s]
Iron_atom_fraction()
Method to calculate and return the mole fraction that is Iron element, [-]
Iron_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iron element, [kg/s]
Iron_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iron element, [-]
Joule_Thomson()
Method to calculate and return the Joule-Thomson coefficient of the bulk according to the selected calcu-
lation methodology.
(︂ )︂
𝜕𝑇
𝜇𝐽𝑇 =
𝜕𝑃 𝐻

Returns
mu_JT [float] Joule-Thomson coefficient [K/Pa]
Krypton_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Krypton, [atoms/s]
Krypton_atom_flow()
Method to calculate and return the mole flow that is Krypton, [mol/s]
Krypton_atom_fraction()
Method to calculate and return the mole fraction that is Krypton element, [-]
Krypton_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Krypton element, [kg/s]
Krypton_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Krypton element, [-]
Ks(phase, phase_ref=None)
Method to calculate and return the K-values of each phase. These are NOT just liquid-vapor K values; these
are thermodynamic K values. The reference phase can be specified with phase_ref, and then the K-values
will be with respect to that phase.
𝑧𝑖,phase
𝐾𝑖 =
𝑧𝑖,ref phase

If no reference phase is provided, the following criteria is used to select one:

• If the flash algorithm provided a reference phase, use that
• Otherwise use the liquid0 phase if one is present
• Otherwise use the solid0 phase if one is present
• Otherwise use the gas phase if one is present

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Returns
Ks [list[float]] Equilibrium K values, [-]

property LF
Method to return the liquid fraction of the equilibrium state. If no liquid is present, 0 is always returned.
Returns
LF [float] Liquid molar fraction, [-]
property LFLs
Lower flammability limits for each component, [-].
Returns
LFLs [list[float]] Lower flammability limits for each component, [-].
Lanthanum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lanthanum, [atoms/s]
Lanthanum_atom_flow()
Method to calculate and return the mole flow that is Lanthanum, [mol/s]
Lanthanum_atom_fraction()
Method to calculate and return the mole fraction that is Lanthanum element, [-]
Lanthanum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lanthanum element, [kg/s]
Lanthanum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lanthanum element, [-]
Lawrencium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lawrencium, [atoms/s]
Lawrencium_atom_flow()
Method to calculate and return the mole flow that is Lawrencium, [mol/s]
Lawrencium_atom_fraction()
Method to calculate and return the mole fraction that is Lawrencium element, [-]
Lawrencium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lawrencium element, [kg/s]
Lawrencium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lawrencium element, [-]
Lead_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lead, [atoms/s]
Lead_atom_flow()
Method to calculate and return the mole flow that is Lead, [mol/s]
Lead_atom_fraction()
Method to calculate and return the mole fraction that is Lead element, [-]
Lead_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lead element, [kg/s]
Lead_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lead element, [-]
Lithium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lithium, [atoms/s]

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Lithium_atom_flow()
Method to calculate and return the mole flow that is Lithium, [mol/s]
Lithium_atom_fraction()
Method to calculate and return the mole fraction that is Lithium element, [-]
Lithium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lithium element, [kg/s]
Lithium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lithium element, [-]
Livermorium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Livermorium, [atoms/s]
Livermorium_atom_flow()
Method to calculate and return the mole flow that is Livermorium, [mol/s]
Livermorium_atom_fraction()
Method to calculate and return the mole fraction that is Livermorium element, [-]
Livermorium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Livermorium element, [kg/s]
Livermorium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Livermorium element, [-]
Lutetium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lutetium, [atoms/s]
Lutetium_atom_flow()
Method to calculate and return the mole flow that is Lutetium, [mol/s]
Lutetium_atom_fraction()
Method to calculate and return the mole fraction that is Lutetium element, [-]
Lutetium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lutetium element, [kg/s]
Lutetium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lutetium element, [-]
MW(phase=None)
Method to calculate and return the molecular weight of the phase.
∑︁
MW = 𝑧𝑖 MW𝑖
𝑖

Returns
MW [float] Molecular weight of the phase, [g/mol]
property MWs
Similatiry variables for each component, [g/mol].
Returns
MWs [list[float]] Similatiry variables for each component, [g/mol].
Magnesium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Magnesium, [atoms/s]
Magnesium_atom_flow()
Method to calculate and return the mole flow that is Magnesium, [mol/s]

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Magnesium_atom_fraction()
Method to calculate and return the mole fraction that is Magnesium element, [-]
Magnesium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Magnesium element, [kg/s]
Magnesium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Magnesium element, [-]
Manganese_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Manganese, [atoms/s]
Manganese_atom_flow()
Method to calculate and return the mole flow that is Manganese, [mol/s]
Manganese_atom_fraction()
Method to calculate and return the mole fraction that is Manganese element, [-]
Manganese_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Manganese element, [kg/s]
Manganese_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Manganese element, [-]
Meitnerium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Meitnerium, [atoms/s]
Meitnerium_atom_flow()
Method to calculate and return the mole flow that is Meitnerium, [mol/s]
Meitnerium_atom_fraction()
Method to calculate and return the mole fraction that is Meitnerium element, [-]
Meitnerium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Meitnerium element, [kg/s]
Meitnerium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Meitnerium element, [-]
Mendelevium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Mendelevium, [atoms/s]
Mendelevium_atom_flow()
Method to calculate and return the mole flow that is Mendelevium, [mol/s]
Mendelevium_atom_fraction()
Method to calculate and return the mole fraction that is Mendelevium element, [-]
Mendelevium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Mendelevium element, [kg/s]
Mendelevium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Mendelevium element, [-]
Mercury_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Mercury, [atoms/s]
Mercury_atom_flow()
Method to calculate and return the mole flow that is Mercury, [mol/s]
Mercury_atom_fraction()
Method to calculate and return the mole fraction that is Mercury element, [-]

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Mercury_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Mercury element, [kg/s]
Mercury_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Mercury element, [-]
Molybdenum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Molybdenum, [atoms/s]
Molybdenum_atom_flow()
Method to calculate and return the mole flow that is Molybdenum, [mol/s]
Molybdenum_atom_fraction()
Method to calculate and return the mole fraction that is Molybdenum element, [-]
Molybdenum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Molybdenum element, [kg/s]
Molybdenum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Molybdenum element, [-]
Moscovium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Moscovium, [atoms/s]
Moscovium_atom_flow()
Method to calculate and return the mole flow that is Moscovium, [mol/s]
Moscovium_atom_fraction()
Method to calculate and return the mole fraction that is Moscovium element, [-]
Moscovium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Moscovium element, [kg/s]
Moscovium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Moscovium element, [-]
N
Neodymium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neodymium, [atoms/s]
Neodymium_atom_flow()
Method to calculate and return the mole flow that is Neodymium, [mol/s]
Neodymium_atom_fraction()
Method to calculate and return the mole fraction that is Neodymium element, [-]
Neodymium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neodymium element, [kg/s]
Neodymium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neodymium element, [-]
Neon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neon, [atoms/s]
Neon_atom_flow()
Method to calculate and return the mole flow that is Neon, [mol/s]
Neon_atom_fraction()
Method to calculate and return the mole fraction that is Neon element, [-]
Neon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neon element, [kg/s]

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Neon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neon element, [-]
Neptunium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neptunium, [atoms/s]
Neptunium_atom_flow()
Method to calculate and return the mole flow that is Neptunium, [mol/s]
Neptunium_atom_fraction()
Method to calculate and return the mole fraction that is Neptunium element, [-]
Neptunium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neptunium element, [kg/s]
Neptunium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neptunium element, [-]
Nickel_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nickel, [atoms/s]
Nickel_atom_flow()
Method to calculate and return the mole flow that is Nickel, [mol/s]
Nickel_atom_fraction()
Method to calculate and return the mole fraction that is Nickel element, [-]
Nickel_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nickel element, [kg/s]
Nickel_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nickel element, [-]
Nihonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nihonium, [atoms/s]
Nihonium_atom_flow()
Method to calculate and return the mole flow that is Nihonium, [mol/s]
Nihonium_atom_fraction()
Method to calculate and return the mole fraction that is Nihonium element, [-]
Nihonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nihonium element, [kg/s]
Nihonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nihonium element, [-]
Niobium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Niobium, [atoms/s]
Niobium_atom_flow()
Method to calculate and return the mole flow that is Niobium, [mol/s]
Niobium_atom_fraction()
Method to calculate and return the mole fraction that is Niobium element, [-]
Niobium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Niobium element, [kg/s]
Niobium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Niobium element, [-]

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Nitrogen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nitrogen, [atoms/s]
Nitrogen_atom_flow()
Method to calculate and return the mole flow that is Nitrogen, [mol/s]
Nitrogen_atom_fraction()
Method to calculate and return the mole fraction that is Nitrogen element, [-]
Nitrogen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nitrogen element, [kg/s]
Nitrogen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nitrogen element, [-]
Nobelium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nobelium, [atoms/s]
Nobelium_atom_flow()
Method to calculate and return the mole flow that is Nobelium, [mol/s]
Nobelium_atom_fraction()
Method to calculate and return the mole fraction that is Nobelium element, [-]
Nobelium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nobelium element, [kg/s]
Nobelium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nobelium element, [-]
property ODPs
Ozone Depletion Potentials for each component (impact/mass chemical)/(impact/mass CFC-11), [-].
Returns
ODPs [list[float]] Ozone Depletion Potentials for each component (impact/mass chemi-
cal)/(impact/mass CFC-11), [-].
Oganesson_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Oganesson, [atoms/s]
Oganesson_atom_flow()
Method to calculate and return the mole flow that is Oganesson, [mol/s]
Oganesson_atom_fraction()
Method to calculate and return the mole fraction that is Oganesson element, [-]
Oganesson_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Oganesson element, [kg/s]
Oganesson_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Oganesson element, [-]
Osmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Osmium, [atoms/s]
Osmium_atom_flow()
Method to calculate and return the mole flow that is Osmium, [mol/s]
Osmium_atom_fraction()
Method to calculate and return the mole fraction that is Osmium element, [-]
Osmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Osmium element, [kg/s]

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Osmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Osmium element, [-]
Oxygen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Oxygen, [atoms/s]
Oxygen_atom_flow()
Method to calculate and return the mole flow that is Oxygen, [mol/s]
Oxygen_atom_fraction()
Method to calculate and return the mole fraction that is Oxygen element, [-]
Oxygen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Oxygen element, [kg/s]
Oxygen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Oxygen element, [-]
P
PIP()
Method to calculate and return the phase identification parameter of the phase.
[︃ 2 2
]︃
𝜕 𝑃 𝜕 𝑃
𝜕𝑉 𝜕𝑇 𝜕𝑉 2
Π=𝑉 𝜕𝑃
− 𝜕𝑃
𝜕𝑇 𝜕𝑉

Returns
PIP [float] Phase identification parameter, [-]
property PSRK_groups
PSRK subgroup: count groups for each component, [-].
Returns
PSRK_groups [list[dict]] PSRK subgroup: count groups for each component, [-].
P_REF_IG = 101325.0
P_REF_IG_INV = 9.869232667160129e-06
property P_calc
Palladium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Palladium, [atoms/s]
Palladium_atom_flow()
Method to calculate and return the mole flow that is Palladium, [mol/s]
Palladium_atom_fraction()
Method to calculate and return the mole fraction that is Palladium element, [-]
Palladium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Palladium element, [kg/s]
Palladium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Palladium element, [-]
property Parachors
Parachors for each component, [N^0.25*m^2.75/mol].
Returns
Parachors [list[float]] Parachors for each component, [N^0.25*m^2.75/mol].

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property Pcs
Critical pressures for each component, [Pa].
Returns
Pcs [list[float]] Critical pressures for each component, [Pa].
property PermittivityLiquids
Wrapper to obtain the list of PermittivityLiquids objects of the associated
PropertyCorrelationsPackage.
Phosphorus_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Phosphorus, [atoms/s]
Phosphorus_atom_flow()
Method to calculate and return the mole flow that is Phosphorus, [mol/s]
Phosphorus_atom_fraction()
Method to calculate and return the mole fraction that is Phosphorus element, [-]
Phosphorus_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Phosphorus element, [kg/s]
Phosphorus_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Phosphorus element, [-]
Platinum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Platinum, [atoms/s]
Platinum_atom_flow()
Method to calculate and return the mole flow that is Platinum, [mol/s]
Platinum_atom_fraction()
Method to calculate and return the mole fraction that is Platinum element, [-]
Platinum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Platinum element, [kg/s]
Platinum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Platinum element, [-]
Plutonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Plutonium, [atoms/s]
Plutonium_atom_flow()
Method to calculate and return the mole flow that is Plutonium, [mol/s]
Plutonium_atom_fraction()
Method to calculate and return the mole fraction that is Plutonium element, [-]
Plutonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Plutonium element, [kg/s]
Plutonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Plutonium element, [-]
Pmc(phase=None)
Method to calculate and return the mechanical critical pressure of the phase.
Returns
Pmc [float] Mechanical critical pressure, [Pa]
Polonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Polonium, [atoms/s]

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Polonium_atom_flow()
Method to calculate and return the mole flow that is Polonium, [mol/s]
Polonium_atom_fraction()
Method to calculate and return the mole fraction that is Polonium element, [-]
Polonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Polonium element, [kg/s]
Polonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Polonium element, [-]
Potassium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Potassium, [atoms/s]
Potassium_atom_flow()
Method to calculate and return the mole flow that is Potassium, [mol/s]
Potassium_atom_fraction()
Method to calculate and return the mole fraction that is Potassium element, [-]
Potassium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Potassium element, [kg/s]
Potassium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Potassium element, [-]
Prandtl()
Method to calculate and return the Prandtl number of the phase

𝐶𝑝 𝜇 𝜈 𝐶𝑝 𝜌𝜈
𝑃𝑟 = = =
𝑘 𝛼 𝑘
Returns
Pr [float] Prandtl number []
Praseodymium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Praseodymium, [atoms/s]
Praseodymium_atom_flow()
Method to calculate and return the mole flow that is Praseodymium, [mol/s]
Praseodymium_atom_fraction()
Method to calculate and return the mole fraction that is Praseodymium element, [-]
Praseodymium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Praseodymium element, [kg/s]
Praseodymium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Praseodymium element, [-]
Promethium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Promethium, [atoms/s]
Promethium_atom_flow()
Method to calculate and return the mole flow that is Promethium, [mol/s]
Promethium_atom_fraction()
Method to calculate and return the mole fraction that is Promethium element, [-]
Promethium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Promethium element, [kg/s]

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Promethium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Promethium element, [-]
Protactinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Protactinium, [atoms/s]
Protactinium_atom_flow()
Method to calculate and return the mole flow that is Protactinium, [mol/s]
Protactinium_atom_fraction()
Method to calculate and return the mole fraction that is Protactinium element, [-]
Protactinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Protactinium element, [kg/s]
Protactinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Protactinium element, [-]
property Psat_298s
Vapor pressures for each component at 298.15 K, [Pa].
Returns
Psat_298s [list[float]] Vapor pressures for each component at 298.15 K, [Pa].
Psats()
Method to calculate and return the pure-component vapor pressures of each species from the thermo.
vapor_pressure.VaporPressure objects.
Returns
Psats [list[float]] Vapor pressures, [Pa]

Notes

Warning: This is not necessarily consistent with the saturation pressure calculated by a flash algorithm.

Psubs()
Method to calculate and return the pure-component sublimation of each species from the thermo.
vapor_pressure.SublimationPressure objects.
Returns
Psubs [list[float]] Sublimation pressures, [Pa]

Notes

Warning: This is not necessarily consistent with the saturation pressure calculated by a flash algorithm.

property Pts
Triple point pressures for each component, [Pa].
Returns
Pts [list[float]] Triple point pressures for each component, [Pa].

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property PubChems
Pubchem IDs for each component, [-].
Returns
PubChems [list[int]] Pubchem IDs for each component, [-].
property Q
Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Q_calc
Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Qg
Method to return the volume flow rate of this phase as an ideal gas, using the configured temperature
T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to an Equilibri-
umStream. This method totally ignores phase equilibrium.
Returns
Qg [float] Ideal gas flow rate of the phase, [m^3/s]
property Qg_calc
Method to return the volume flow rate of this phase as an ideal gas, using the configured temperature
T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to an Equilibri-
umStream. This method totally ignores phase equilibrium.
Returns
Qg [float] Ideal gas flow rate of the phase, [m^3/s]
property Qgs
Method to return the volume flow rate of each component in this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to
an EquilibriumStream. This method totally ignores phase equilibrium.
Returns
Qgs [float] Ideal gas flow rates of the components in the phase, [m^3/s]
property Qgs_calc
Method to return the volume flow rate of each component in this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to
an EquilibriumStream. This method totally ignores phase equilibrium.
Returns
Qgs [float] Ideal gas flow rates of the components in the phase, [m^3/s]
property Ql
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns

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Ql [float] Ideal liquid flow rate of the phase, [m^3/s]

property Ql_calc
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Ql [float] Ideal liquid flow rate of the phase, [m^3/s]
property Qls
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
property Qls_calc
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
property RI_Ts
Temperatures at which the refractive indexes were reported for each component, [K].
Returns
RI_Ts [list[float]] Temperatures at which the refractive indexes were reported for each com-
ponent, [K].
property RIs
Refractive indexes for each component, [-].
Returns
RIs [list[float]] Refractive indexes for each component, [-].
Radium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Radium, [atoms/s]
Radium_atom_flow()
Method to calculate and return the mole flow that is Radium, [mol/s]
Radium_atom_fraction()
Method to calculate and return the mole fraction that is Radium element, [-]
Radium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Radium element, [kg/s]
Radium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Radium element, [-]
Radon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Radon, [atoms/s]
Radon_atom_flow()
Method to calculate and return the mole flow that is Radon, [mol/s]

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Radon_atom_fraction()
Method to calculate and return the mole fraction that is Radon element, [-]
Radon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Radon element, [kg/s]
Radon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Radon element, [-]
Rhenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rhenium, [atoms/s]
Rhenium_atom_flow()
Method to calculate and return the mole flow that is Rhenium, [mol/s]
Rhenium_atom_fraction()
Method to calculate and return the mole fraction that is Rhenium element, [-]
Rhenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rhenium element, [kg/s]
Rhenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rhenium element, [-]
Rhodium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rhodium, [atoms/s]
Rhodium_atom_flow()
Method to calculate and return the mole flow that is Rhodium, [mol/s]
Rhodium_atom_fraction()
Method to calculate and return the mole fraction that is Rhodium element, [-]
Rhodium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rhodium element, [kg/s]
Rhodium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rhodium element, [-]
Roentgenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Roentgenium, [atoms/s]
Roentgenium_atom_flow()
Method to calculate and return the mole flow that is Roentgenium, [mol/s]
Roentgenium_atom_fraction()
Method to calculate and return the mole fraction that is Roentgenium element, [-]
Roentgenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Roentgenium element, [kg/s]
Roentgenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Roentgenium element, [-]
Rubidium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rubidium, [atoms/s]
Rubidium_atom_flow()
Method to calculate and return the mole flow that is Rubidium, [mol/s]
Rubidium_atom_fraction()
Method to calculate and return the mole fraction that is Rubidium element, [-]

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Rubidium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rubidium element, [kg/s]
Rubidium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rubidium element, [-]
Ruthenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Ruthenium, [atoms/s]
Ruthenium_atom_flow()
Method to calculate and return the mole flow that is Ruthenium, [mol/s]
Ruthenium_atom_fraction()
Method to calculate and return the mole fraction that is Ruthenium element, [-]
Ruthenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Ruthenium element, [kg/s]
Ruthenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Ruthenium element, [-]
Rutherfordium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rutherfordium, [atoms/s]
Rutherfordium_atom_flow()
Method to calculate and return the mole flow that is Rutherfordium, [mol/s]
Rutherfordium_atom_fraction()
Method to calculate and return the mole fraction that is Rutherfordium element, [-]
Rutherfordium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rutherfordium element, [kg/s]
Rutherfordium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rutherfordium element, [-]
S()
Method to calculate and return the constant-temperature and constant phase-fraction entropy of the bulk
phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝑆= 𝑆𝑖 𝛽𝑖
𝑖

Returns
S [float] Molar entropy, [J/(mol*K)]
property S0gs
Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component, [J/(mol*K)].
Returns
S0gs [list[float]] Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component,
[J/(mol*K)].
property S0gs_mass
Ideal gas absolute entropies at 298.15 K at 1 atm for each component, [J/(kg*K)].
Returns
S0gs_mass [list[float]] Ideal gas absolute entropies at 298.15 K at 1 atm for each component,
[J/(kg*K)].

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SG(phase=None)
Method to calculate and return the standard liquid specific gravity of the phase, using constant liquid pure
component densities not calculated by the phase object, at 60 °F.
Returns
SG [float] Specific gravity of the liquid, [-]

Notes

The reference density of water is from the IAPWS-95 standard - 999.0170824078306 kg/m^3.
SG_gas(phase=None)
Method to calculate and return the specific gravity of the phase with respect to a gas reference density.
Returns
SG_gas [float] Specific gravity of the gas, [-]

Notes

The reference molecular weight of air used is 28.9586 g/mol.

property STELs
Short term exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns
STELs [list[tuple[(float, str)]]] Short term exposure limits to chemicals (and their units; ppm
or mg/m^3), [various].
S_dep(phase=None)
Method to calculate and return the difference between the actual S and the ideal-gas entropy of the phase.

𝑆 𝑑𝑒𝑝 = 𝑆 − 𝑆 𝑖𝑔

Returns
S_dep [float] Departure entropy, [J/(mol*K)]
S_dep_flow(phase=None)
Method to return the flow rate of the difference between the ideal-gas entropy of this phase and the actual
entropy of the phase This method is only available when the phase is linked to an EquilibriumStream.
Returns
S_dep_flow [float] Flow rate of departure entropy, [J/(K*s)]
S_dep_mass()
Method to calculate and return the mass departure entropy of the phase.
Returns
S_dep_mass [float] Departure mass entropy free energy, [J/(kg*K)]
S_flow(phase=None)
Method to return the flow rate of entropy of this phase. This method is only available when the phase is
linked to an EquilibriumStream.
Returns
S_flow [float] Flow rate of entropy, [J/(K*s)]

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S_formation_ideal_gas(phase=None)
Method to calculate and return the ideal-gas entropy of formation of the phase (as if the phase was an ideal
gas).
𝑖𝑔
∑︁
𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑧𝑖 𝑆𝑓,𝑖
𝑖

Returns
S_formation_ideal_gas [float] Entropy of formation of the phase on a reactive basis as an
ideal gas, [J/(mol*K)]
S_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation entropy of the phase.
Returns
S_formation_ideal_gas_mass [float] Formation mass entropy, [J/(kg*K)]
S_ideal_gas(phase=None)
Method to calculate and return the ideal-gas entropy of the phase.
(︂ )︂
∑︁ 𝑃 ∑︁
𝑆 𝑖𝑔 = 𝑧𝑖 𝑆𝑖𝑖𝑔 − 𝑅 ln −𝑅 𝑧𝑖 ln(𝑧𝑖 )
𝑖
𝑃𝑟𝑒𝑓 𝑖

Returns
S [float] Ideal gas molar entropy, [J/(mol*K)]
S_ideal_gas_mass()
Method to calculate and return the mass ideal-gas entropy of the phase.
Returns
S_ideal_gas_mass [float] Ideal gas mass entropy, [J/(kg*K)]
S_mass(phase=None)
Method to calculate and return mass entropy of the phase.
1000𝑆𝑚𝑜𝑙𝑎𝑟
𝑆𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
S_mass [float] Mass enthalpy, [J/(kg*K)]
S_reactive()
Method to calculate and return the constant-temperature and constant phase-fraction reactive entropy of the
bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝑆reactive = 𝑆reactive,𝑖 𝛽𝑖
𝑖

Returns
S_reactive [float] Reactive molar entropy, [J/(mol*K)]
S_reactive_mass()
Method to calculate and return mass entropy on a reactive basis of the phase.
1000𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns

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S_reactive_mass [float] Mass entropy on a reactive basis, [J/(kg*K)]

Samarium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Samarium, [atoms/s]
Samarium_atom_flow()
Method to calculate and return the mole flow that is Samarium, [mol/s]
Samarium_atom_fraction()
Method to calculate and return the mole fraction that is Samarium element, [-]
Samarium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Samarium element, [kg/s]
Samarium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Samarium element, [-]
Scandium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Scandium, [atoms/s]
Scandium_atom_flow()
Method to calculate and return the mole flow that is Scandium, [mol/s]
Scandium_atom_fraction()
Method to calculate and return the mole fraction that is Scandium element, [-]
Scandium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Scandium element, [kg/s]
Scandium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Scandium element, [-]
Seaborgium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Seaborgium, [atoms/s]
Seaborgium_atom_flow()
Method to calculate and return the mole flow that is Seaborgium, [mol/s]
Seaborgium_atom_fraction()
Method to calculate and return the mole fraction that is Seaborgium element, [-]
Seaborgium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Seaborgium element, [kg/s]
Seaborgium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Seaborgium element, [-]
Selenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Selenium, [atoms/s]
Selenium_atom_flow()
Method to calculate and return the mole flow that is Selenium, [mol/s]
Selenium_atom_fraction()
Method to calculate and return the mole fraction that is Selenium element, [-]
Selenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Selenium element, [kg/s]
Selenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Selenium element, [-]
property Sfgs
Ideal gas standard molar entropies of formation for each component, [J/(mol*K)].

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Returns
Sfgs [list[float]] Ideal gas standard molar entropies of formation for each component,
[J/(mol*K)].
property Sfgs_mass
Ideal gas standard entropies of formation for each component, [J/(kg*K)].
Returns
Sfgs_mass [list[float]] Ideal gas standard entropies of formation for each component,
[J/(kg*K)].
Silicon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Silicon, [atoms/s]
Silicon_atom_flow()
Method to calculate and return the mole flow that is Silicon, [mol/s]
Silicon_atom_fraction()
Method to calculate and return the mole fraction that is Silicon element, [-]
Silicon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Silicon element, [kg/s]
Silicon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Silicon element, [-]
Silver_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Silver, [atoms/s]
Silver_atom_flow()
Method to calculate and return the mole flow that is Silver, [mol/s]
Silver_atom_fraction()
Method to calculate and return the mole fraction that is Silver element, [-]
Silver_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Silver element, [kg/s]
Silver_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Silver element, [-]
property Skins
Whether each compound can be absorbed through the skin or not, [-].
Returns
Skins [list[bool]] Whether each compound can be absorbed through the skin or not, [-].
Sodium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Sodium, [atoms/s]
Sodium_atom_flow()
Method to calculate and return the mole flow that is Sodium, [mol/s]
Sodium_atom_fraction()
Method to calculate and return the mole fraction that is Sodium element, [-]
Sodium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Sodium element, [kg/s]
Sodium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Sodium element, [-]

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property StielPolars
Stiel polar factors for each component, [-].
Returns
StielPolars [list[float]] Stiel polar factors for each component, [-].
property Stockmayers
Lennard-Jones Stockmayer parameters (depth of potential-energy minimum over k) for each component,
[K].
Returns
Stockmayers [list[float]] Lennard-Jones Stockmayer parameters (depth of potential-energy
minimum over k) for each component, [K].
Strontium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Strontium, [atoms/s]
Strontium_atom_flow()
Method to calculate and return the mole flow that is Strontium, [mol/s]
Strontium_atom_fraction()
Method to calculate and return the mole fraction that is Strontium element, [-]
Strontium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Strontium element, [kg/s]
Strontium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Strontium element, [-]
property SublimationPressures
Wrapper to obtain the list of SublimationPressures objects of the associated
PropertyCorrelationsPackage.
Sulfur_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Sulfur, [atoms/s]
Sulfur_atom_flow()
Method to calculate and return the mole flow that is Sulfur, [mol/s]
Sulfur_atom_fraction()
Method to calculate and return the mole fraction that is Sulfur element, [-]
Sulfur_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Sulfur element, [kg/s]
Sulfur_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Sulfur element, [-]
property SurfaceTensionMixture
Wrapper to obtain the list of SurfaceTensionMixture objects of the associated
PropertyCorrelationsPackage.
property SurfaceTensions
Wrapper to obtain the list of SurfaceTensions objects of the associated PropertyCorrelationsPackage.
T
property TWAs
Time-weighted average exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns

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TWAs [list[tuple[(float, str)]]] Time-weighted average exposure limits to chemicals (and

their units; ppm or mg/m^3), [various].
T_REF_IG = 298.15
T_REF_IG_INV = 0.0033540164346805303
property T_calc
Tantalum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tantalum, [atoms/s]
Tantalum_atom_flow()
Method to calculate and return the mole flow that is Tantalum, [mol/s]
Tantalum_atom_fraction()
Method to calculate and return the mole fraction that is Tantalum element, [-]
Tantalum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tantalum element, [kg/s]
Tantalum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tantalum element, [-]
property Tautoignitions
Autoignition temperatures for each component, [K].
Returns
Tautoignitions [list[float]] Autoignition temperatures for each component, [K].
property Tbs
Boiling temperatures for each component, [K].
Returns
Tbs [list[float]] Boiling temperatures for each component, [K].
property Tcs
Critical temperatures for each component, [K].
Returns
Tcs [list[float]] Critical temperatures for each component, [K].
Technetium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Technetium, [atoms/s]
Technetium_atom_flow()
Method to calculate and return the mole flow that is Technetium, [mol/s]
Technetium_atom_fraction()
Method to calculate and return the mole fraction that is Technetium element, [-]
Technetium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Technetium element, [kg/s]
Technetium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Technetium element, [-]
Tellurium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tellurium, [atoms/s]
Tellurium_atom_flow()
Method to calculate and return the mole flow that is Tellurium, [mol/s]

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Tellurium_atom_fraction()
Method to calculate and return the mole fraction that is Tellurium element, [-]
Tellurium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tellurium element, [kg/s]
Tellurium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tellurium element, [-]
Tennessine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tennessine, [atoms/s]
Tennessine_atom_flow()
Method to calculate and return the mole flow that is Tennessine, [mol/s]
Tennessine_atom_fraction()
Method to calculate and return the mole fraction that is Tennessine element, [-]
Tennessine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tennessine element, [kg/s]
Tennessine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tennessine element, [-]
Terbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Terbium, [atoms/s]
Terbium_atom_flow()
Method to calculate and return the mole flow that is Terbium, [mol/s]
Terbium_atom_fraction()
Method to calculate and return the mole fraction that is Terbium element, [-]
Terbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Terbium element, [kg/s]
Terbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Terbium element, [-]
property Tflashs
Flash point temperatures for each component, [K].
Returns
Tflashs [list[float]] Flash point temperatures for each component, [K].
Thallium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thallium, [atoms/s]
Thallium_atom_flow()
Method to calculate and return the mole flow that is Thallium, [mol/s]
Thallium_atom_fraction()
Method to calculate and return the mole fraction that is Thallium element, [-]
Thallium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thallium element, [kg/s]
Thallium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thallium element, [-]
property ThermalConductivityGasMixture
Wrapper to obtain the list of ThermalConductivityGasMixture objects of the associated
PropertyCorrelationsPackage.

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property ThermalConductivityGases
Wrapper to obtain the list of ThermalConductivityGases objects of the associated
PropertyCorrelationsPackage.
property ThermalConductivityLiquidMixture
Wrapper to obtain the list of ThermalConductivityLiquidMixture objects of the associated
PropertyCorrelationsPackage.
property ThermalConductivityLiquids
Wrapper to obtain the list of ThermalConductivityLiquids objects of the associated
PropertyCorrelationsPackage.
Thorium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thorium, [atoms/s]
Thorium_atom_flow()
Method to calculate and return the mole flow that is Thorium, [mol/s]
Thorium_atom_fraction()
Method to calculate and return the mole fraction that is Thorium element, [-]
Thorium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thorium element, [kg/s]
Thorium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thorium element, [-]
Thulium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thulium, [atoms/s]
Thulium_atom_flow()
Method to calculate and return the mole flow that is Thulium, [mol/s]
Thulium_atom_fraction()
Method to calculate and return the mole fraction that is Thulium element, [-]
Thulium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thulium element, [kg/s]
Thulium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thulium element, [-]
Tin_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tin, [atoms/s]
Tin_atom_flow()
Method to calculate and return the mole flow that is Tin, [mol/s]
Tin_atom_fraction()
Method to calculate and return the mole fraction that is Tin element, [-]
Tin_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tin element, [kg/s]
Tin_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tin element, [-]
Titanium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Titanium, [atoms/s]
Titanium_atom_flow()
Method to calculate and return the mole flow that is Titanium, [mol/s]

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Titanium_atom_fraction()
Method to calculate and return the mole fraction that is Titanium element, [-]
Titanium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Titanium element, [kg/s]
Titanium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Titanium element, [-]
Tmc(phase=None)
Method to calculate and return the mechanical critical temperature of the phase.
Returns
Tmc [float] Mechanical critical temperature, [K]
property Tms
Melting temperatures for each component, [K].
Returns
Tms [list[float]] Melting temperatures for each component, [K].
property Tts
Triple point temperatures for each component, [K].
Returns
Tts [list[float]] Triple point temperatures for each component, [K].
Tungsten_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tungsten, [atoms/s]
Tungsten_atom_flow()
Method to calculate and return the mole flow that is Tungsten, [mol/s]
Tungsten_atom_fraction()
Method to calculate and return the mole fraction that is Tungsten element, [-]
Tungsten_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tungsten element, [kg/s]
Tungsten_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tungsten element, [-]
U()
Method to calculate and return the internal energy of the phase.

𝑈 = 𝐻 − 𝑃𝑉

Returns
U [float] Internal energy, [J/mol]
property UFLs
Upper flammability limits for each component, [-].
Returns
UFLs [list[float]] Upper flammability limits for each component, [-].
property UNIFAC_Dortmund_groups
UNIFAC_Dortmund_group: count groups for each component, [-].
Returns

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UNIFAC_Dortmund_groups [list[dict]] UNIFAC_Dortmund_group: count groups for

each component, [-].
property UNIFAC_Qs
UNIFAC Q parameters for each component, [-].
Returns
UNIFAC_Qs [list[float]] UNIFAC Q parameters for each component, [-].
property UNIFAC_Rs
UNIFAC R parameters for each component, [-].
Returns
UNIFAC_Rs [list[float]] UNIFAC R parameters for each component, [-].
property UNIFAC_groups
UNIFAC_group: count groups for each component, [-].
Returns
UNIFAC_groups [list[dict]] UNIFAC_group: count groups for each component, [-].
U_dep()
Method to calculate and return the departure internal energy of the phase.

𝑈𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑃 𝑉𝑑𝑒𝑝

Returns
U_dep [float] Departure internal energy, [J/mol]
U_dep_flow(phase=None)
Method to return the flow rate of the difference between the ideal-gas internal energy of this phase and the
actual internal energy of the phase This method is only available when the phase is linked to an Equilibri-
umStream.
Returns
U_dep_flow [float] Flow rate of departure internal energy, [J/s]
U_dep_mass()
Method to calculate and return the departure mass internal energy of the phase.
Returns
U_dep_mass [float] Departure mass internal energy, [J/kg]
U_flow(phase=None)
Method to return the flow rate of internal energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
U_flow [float] Flow rate of internal energy, [J/s]
U_formation_ideal_gas(phase=None)
Method to calculate and return the ideal-gas internal energy of formation of the phase (as if the phase was
an ideal gas).
𝑖𝑔 𝑖𝑔 𝑖𝑔
𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑃𝑟𝑒𝑓 𝑉 𝑖𝑔

Returns

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U_formation_ideal_gas [float] Internal energy of formation of the phase on a reactive basis

as an ideal gas, [J/(mol)]
U_formation_ideal_gas_mass()
Method to calculate and return the ideal-gas formation mass internal energy of the phase.
Returns
U_formation_ideal_gas_mass [float] Formation mass internal energy, [J/kg]
U_ideal_gas(phase=None)
Method to calculate and return the ideal-gas internal energy of the phase.

𝑈 𝑖𝑔 = 𝐻 𝑖𝑔 − 𝑃 𝑉 𝑖𝑔

Returns
U_ideal_gas [float] Ideal gas internal energy, [J/(mol)]
U_ideal_gas_mass()
Method to calculate and return the mass ideal-gas internal energy of the phase.
Returns
U_ideal_gas_mass [float] Ideal gas mass internal energy, [J/(kg)]
U_mass(phase=None)
Method to calculate and return mass internal energy of the phase.
1000𝑈𝑚𝑜𝑙𝑎𝑟
𝑈𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
U_mass [float] Mass internal energy, [J/(kg)]
U_reactive()
Method to calculate and return the internal energy of the phase on a reactive basis.

𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑃 𝑉

Returns
U_reactive [float] Internal energy of the phase on a reactive basis, [J/(mol)]
U_reactive_mass()
Method to calculate and return mass internal energy on a reactive basis of the phase.
1000𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
U_reactive_mass [float] Mass internal energy on a reactive basis, [J/kg]
Uranium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Uranium, [atoms/s]
Uranium_atom_flow()
Method to calculate and return the mole flow that is Uranium, [mol/s]
Uranium_atom_fraction()
Method to calculate and return the mole fraction that is Uranium element, [-]
Uranium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Uranium element, [kg/s]

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Uranium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Uranium element, [-]
V()
Method to calculate and return the molar volume of the bulk phase. This is a phase-fraction weighted
calculation.
𝑝
∑︁
𝑉 = 𝑉𝑖 𝛽𝑖
𝑖

Returns
V [float] Molar volume, [m^3/mol]
property VF
Method to return the vapor fraction of the equilibrium state. If no vapor/gas is present, 0 is always returned.
Returns
VF [float] Vapor molar fraction, [-]
property VF_calc
V_dep()
Method to calculate and return the departure (from ideal gas behavior) molar volume of the phase.
𝑅𝑇
𝑉𝑑𝑒𝑝 = 𝑉 −
𝑃
Returns
V_dep [float] Departure molar volume, [m^3/mol]
V_gas(phase=None)
Method to calculate and return the ideal-gas molar volume of the phase at the chosen reference temperature
and pressure, according to the temperature variable T_gas_ref and pressure variable P_gas_ref of the
thermo.bulk.BulkSettings.
𝑅𝑇𝑟𝑒𝑓
𝑉 𝑖𝑔 =
𝑃𝑟𝑒𝑓
Returns
V_gas [float] Ideal gas molar volume at the reference temperature and pressure, [m^3/mol]
V_gas_normal(phase=None)
Method to calculate and return the ideal-gas molar volume of the phase at the normal temperature and
pressure, according to the temperature variable T_normal and pressure variable P_normal of the thermo.
bulk.BulkSettings.
𝑅𝑇𝑛𝑜𝑟𝑚
𝑉 𝑖𝑔 =
𝑃𝑛𝑜𝑟𝑚
Returns
V_gas_normal [float] Ideal gas molar volume at normal temperature and pressure,
[m^3/mol]
V_gas_standard(phase=None)
Method to calculate and return the ideal-gas molar volume of the phase at the standard temperature and pres-
sure, according to the temperature variable T_standard and pressure variable P_standard of the thermo.
bulk.BulkSettings.
𝑅𝑇𝑠𝑡𝑑
𝑉 𝑖𝑔 =
𝑃𝑠𝑡𝑑

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Returns
V_gas_standard [float] Ideal gas molar volume at standard temperature and pressure,
[m^3/mol]
V_ideal_gas(phase=None)
Method to calculate and return the ideal-gas molar volume of the phase.

𝑅𝑇
𝑉 𝑖𝑔 =
𝑃
Returns
V [float] Ideal gas molar volume, [m^3/mol]
V_iter(phase=None, force=False)
Method to calculate and return the volume of the phase in a way suitable for a TV resolution to converge
on the same pressure. This often means the return value of this method is an mpmath mpf. This dummy
method simply returns the implemented V method.
Returns
V [float or mpf] Molar volume, [m^3/mol]
V_liquid_ref(phase=None)
Method to calculate and return the liquid reference molar volume according to the temperature variable
T_liquid_volume_ref of thermo.bulk.BulkSettings and the composition of the phase.
∑︁
𝑉 = 𝑧𝑖 𝑉𝑖
𝑖

Returns
V_liquid_ref [float] Liquid molar volume at the reference condition, [m^3/mol]
V_liquids_ref()
Method to calculate and return the liquid reference molar volumes according to the temperature variable
T_liquid_volume_ref of thermo.bulk.BulkSettings.
Returns
V_liquids_ref [list[float]] Liquid molar volumes at the reference condition, [m^3/mol]
V_mass(phase=None)
Method to calculate and return the specific volume of the phase.

1000 · 𝑉 𝑀
𝑉𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
V_mass [float] Specific volume of the phase, [m^3/kg]
property Van_der_Waals_areas
Unnormalized Van der Waals areas for each component, [m^2/mol].
Returns
Van_der_Waals_areas [list[float]] Unnormalized Van der Waals areas for each component,
[m^2/mol].
property Van_der_Waals_volumes
Unnormalized Van der Waals volumes for each component, [m^3/mol].
Returns

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Van_der_Waals_volumes [list[float]] Unnormalized Van der Waals volumes for each com-
ponent, [m^3/mol].
Vanadium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Vanadium, [atoms/s]
Vanadium_atom_flow()
Method to calculate and return the mole flow that is Vanadium, [mol/s]
Vanadium_atom_fraction()
Method to calculate and return the mole fraction that is Vanadium element, [-]
Vanadium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Vanadium element, [kg/s]
Vanadium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Vanadium element, [-]
property VaporPressures
Wrapper to obtain the list of VaporPressures objects of the associated PropertyCorrelationsPackage.
property Vcs
Critical molar volumes for each component, [m^3/mol].
Returns
Vcs [list[float]] Critical molar volumes for each component, [m^3/mol].
Vfgs(phase=None)
Method to calculate and return the ideal-gas volume fractions of the components of the phase. This is the
same as the mole fractions.
Returns
Vfgs [list[float]] Ideal-gas volume fractions of the components of the phase, [-]
property Vfgs_calc
Vfls(phase=None)
Method to calculate and return the ideal-liquid volume fractions of the components of the phase, us-
ing the standard liquid densities at the temperature variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
Returns
Vfls [list[float]] Ideal-liquid volume fractions of the components of the phase, [-]
property Vfls_calc
property ViscosityGasMixture
Wrapper to obtain the list of ViscosityGasMixture objects of the associated
PropertyCorrelationsPackage.
property ViscosityGases
Wrapper to obtain the list of ViscosityGases objects of the associated PropertyCorrelationsPackage.
property ViscosityLiquidMixture
Wrapper to obtain the list of ViscosityLiquidMixture objects of the associated
PropertyCorrelationsPackage.
property ViscosityLiquids
Wrapper to obtain the list of ViscosityLiquids objects of the associated PropertyCorrelationsPackage.

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Vls()
Method to calculate and return the pure-component liquid temperature-dependent molar volume of each
species from the thermo.volume.VolumeLiquid objects.
These values are normally along the saturation line.
Returns
Vls [list[float]] Pure component temperature dependent liquid molar volume, [m^3/mol]
Vmc(phase=None)
Method to calculate and return the mechanical critical volume of the phase.
Returns
Vmc [float] Mechanical critical volume, [m^3/mol]
property Vmg_STPs
Gas molar volumes for each component at STP; metastable if normally another state, [m^3/mol].
Returns
Vmg_STPs [list[float]] Gas molar volumes for each component at STP; metastable if nor-
mally another state, [m^3/mol].
property Vml_60Fs
Liquid molar volumes for each component at 60 °F, [m^3/mol].
Returns
Vml_60Fs [list[float]] Liquid molar volumes for each component at 60 °F, [m^3/mol].
property Vml_STPs
Liquid molar volumes for each component at STP, [m^3/mol].
Returns
Vml_STPs [list[float]] Liquid molar volumes for each component at STP, [m^3/mol].
property Vml_Tms
Liquid molar volumes for each component at their respective melting points, [m^3/mol].
Returns
Vml_Tms [list[float]] Liquid molar volumes for each component at their respective melting
points, [m^3/mol].
property Vms_Tms
Solid molar volumes for each component at their respective melting points, [m^3/mol].
Returns
Vms_Tms [list[float]] Solid molar volumes for each component at their respective melting
points, [m^3/mol].
property VolumeGasMixture
Wrapper to obtain the list of VolumeGasMixture objects of the associated
PropertyCorrelationsPackage.
property VolumeGases
Wrapper to obtain the list of VolumeGases objects of the associated PropertyCorrelationsPackage.
property VolumeLiquidMixture
Wrapper to obtain the list of VolumeLiquidMixture objects of the associated
PropertyCorrelationsPackage.

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property VolumeLiquids
Wrapper to obtain the list of VolumeLiquids objects of the associated PropertyCorrelationsPackage.
property VolumeSolidMixture
Wrapper to obtain the list of VolumeSolidMixture objects of the associated
PropertyCorrelationsPackage.
property VolumeSolids
Wrapper to obtain the list of VolumeSolids objects of the associated PropertyCorrelationsPackage.
Vss()
Method to calculate and return the pure-component solid temperature-dependent molar volume of each
species from the thermo.volume.VolumeSolid objects.
Returns
Vss [list[float]] Pure component temperature dependent solid molar volume, [m^3/mol]
Wobbe_index(phase=None)
Method to calculate and return the molar Wobbe index of the object, [J/mol].
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index [float] Molar Wobbe index, [J/(mol)]
Wobbe_index_lower(phase=None)

Method to calculate and return the molar lower Wobbe index of the object, [J/mol].
𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower [float] Molar lower Wobbe index, [J/(mol)]
Wobbe_index_lower_mass(phase=None)
Method to calculate and return the lower mass Wobbe index of the object, [J/kg].

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower_mass [float] Mass lower Wobbe index, [J/(kg)]
Wobbe_index_lower_normal(phase=None)
Method to calculate and return the volumetric normal lower Wobbe index of the object, [J/m^3]. The
normal gas volume is used in this calculation.

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower_normal [float] Volumetric normal lower Wobbe index, [J/(m^3)]

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Wobbe_index_lower_standard(phase=None)
Method to calculate and return the volumetric standard lower Wobbe index of the object, [J/m^3]. The
standard gas volume is used in this calculation.

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower_standard [float] Volumetric standard lower Wobbe index, [J/(m^3)]
Wobbe_index_mass(phase=None)
Method to calculate and return the mass Wobbe index of the object, [J/kg].
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index_mass [float] Mass Wobbe index, [J/(kg)]
Wobbe_index_normal(phase=None)
Method to calculate and return the volumetric normal Wobbe index of the object, [J/m^3]. The normal gas
volume is used in this calculation.
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index [float] Volumetric normal Wobbe index, [J/(m^3)]
Wobbe_index_standard(phase=None)
Method to calculate and return the volumetric standard Wobbe index of the object, [J/m^3]. The standard
gas volume is used in this calculation.
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index_standard [float] Volumetric standard Wobbe index, [J/(m^3)]
Xenon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Xenon, [atoms/s]
Xenon_atom_flow()
Method to calculate and return the mole flow that is Xenon, [mol/s]
Xenon_atom_fraction()
Method to calculate and return the mole fraction that is Xenon element, [-]
Xenon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Xenon element, [kg/s]
Xenon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Xenon element, [-]
Ytterbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Ytterbium, [atoms/s]
Ytterbium_atom_flow()
Method to calculate and return the mole flow that is Ytterbium, [mol/s]

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Ytterbium_atom_fraction()
Method to calculate and return the mole fraction that is Ytterbium element, [-]
Ytterbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Ytterbium element, [kg/s]
Ytterbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Ytterbium element, [-]
Yttrium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Yttrium, [atoms/s]
Yttrium_atom_flow()
Method to calculate and return the mole flow that is Yttrium, [mol/s]
Yttrium_atom_fraction()
Method to calculate and return the mole fraction that is Yttrium element, [-]
Yttrium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Yttrium element, [kg/s]
Yttrium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Yttrium element, [-]
Z()
Method to calculate and return the compressibility factor of the phase.

𝑃𝑉
𝑍=
𝑅𝑇
Returns
Z [float] Compressibility factor, [-]
property Zcs
Critical compressibilities for each component, [-].
Returns
Zcs [list[float]] Critical compressibilities for each component, [-].
Zinc_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Zinc, [atoms/s]
Zinc_atom_flow()
Method to calculate and return the mole flow that is Zinc, [mol/s]
Zinc_atom_fraction()
Method to calculate and return the mole fraction that is Zinc element, [-]
Zinc_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Zinc element, [kg/s]
Zinc_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Zinc element, [-]
Zirconium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Zirconium, [atoms/s]
Zirconium_atom_flow()
Method to calculate and return the mole flow that is Zirconium, [mol/s]
Zirconium_atom_fraction()
Method to calculate and return the mole fraction that is Zirconium element, [-]

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Zirconium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Zirconium element, [kg/s]
Zirconium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Zirconium element, [-]
Zmc(phase=None)
Method to calculate and return the mechanical critical compressibility of the phase.
Returns
Zmc [float] Mechanical critical compressibility, [-]
activities(phase=None)

property aliases
Aliases for each component, [-].
Returns
aliases [list[str]] Aliases for each component, [-].
alpha()
Method to calculate and return the thermal diffusivity of the phase.

𝑘
𝛼=
𝜌𝐶𝑝
Returns
alpha [float] Thermal diffusivity, [m^2/s]
ammonia_molar_weight()
Method to calculate and return the effective quantiy of ammonia in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the ammonia component.
ammonia_partial_pressure()
Method to calculate and return the ideal partial pressure of ammonia, [Pa]
argon_molar_weight()
Method to calculate and return the effective quantiy of argon in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the argon component.
argon_partial_pressure()
Method to calculate and return the ideal partial pressure of argon, [Pa]
atom_content(phase=None)
Method to calculate and return the number of moles of each atom in the phase per mole of the phase; returns
a dictionary of atom counts, containing only those elements who are present.
Returns
atom_content [dict[str: float]] Atom counts, [-]
atom_count_flows(phase=None)
Method to calculate and return the atom count flow rates of the phase; returns a dictionary of atom count
flows, containing only those elements who are present.
Returns
atom_count_flows [dict[str: float]] Atom flows, [atoms/s]

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atom_flows(phase=None)
Method to calculate and return the atomic flow rates of the phase; returns a dictionary of atom flows,
containing only those elements who are present.
Returns
atom_flows [dict[str: float]] Atom flows, [mol/s]
atom_fractions(phase=None)
Method to calculate and return the atomic composition of the phase; returns a dictionary of atom fraction
(by count), containing only those elements who are present.
Returns
atom_fractions [dict[str: float]] Atom fractions, [-]
atom_mass_flows(phase=None)
Method to calculate and return the atomic mass flow rates of the phase; returns a dictionary of atom mass
flows, containing only those elements who are present.
Returns
atom_mass_flows [dict[str: float]] Atom mass flows, [kg/s]
atom_mass_fractions(phase=None)
Method to calculate and return the atomic mass fractions of the phase; returns a dictionary of atom fraction
(by mass), containing only those elements who arxe present.
Returns
atom_mass_fractions [dict[str: float]] Atom mass fractions, [-]
property atomss
Breakdown of each component into its elements and their counts, as a dict, [-].
Returns
atomss [list[dict]] Breakdown of each component into its elements and their counts, as a dict,
[-].
betas
property betas_liquids
Method to calculate and return the fraction of the liquid phase that each liquid phase is, by molar phase
fraction. If the system is VLLL with phase fractions of 0.125 vapor, and [.25, .125, .5] for the three liquids
phases respectively, the return value would be [0.28571428, 0.142857142, 0.57142857].
Returns
betas_liquids [list[float]] Molar phase fractions of the overall liquid phase, [-]
property betas_mass
Method to calculate and return the mass fraction of all of the phases in the system.
Returns
betas_mass [list[float]] Mass phase fractions of all the phases, ordered vapor, liquid, then
solid , [-]
property betas_mass_liquids
Method to calculate and return the fraction of the liquid phase that each liquid phase is, by mass phase
fraction. If the system is VLLL with mass phase fractions of 0.125 vapor, and [.25, .125, .5] for the three
liquids phases respectively, the return value would be [0.28571428, 0.142857142, 0.57142857].
Returns

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betas_mass_liquids [list[float]] Mass phase fractions of the overall liquid phase, [-]
property betas_mass_states
Method to return the mass phase fractions of each of the three fundamental types of phases.
Returns
betas_mass_states [list[float, 3]] List containing the mass phase fraction of gas, liquid, and
solid, [-]
property betas_states
Method to return the molar phase fractions of each of the three fundamental types of phases.
Returns
betas_states [list[float, 3]] List containing the molar phase fraction of gas, liquid, and solid,
[-]
property betas_volume
Method to calculate and return the volume fraction of all of the phases in the system.
Returns
betas_volume [list[float]] Volume phase fractions of all the phases, ordered vapor, liquid,
then solid , [-]
property betas_volume_liquids
Method to calculate and return the fraction of the liquid phase that each liquid phase is, by volume phase
fraction. If the system is VLLL with volume phase fractions of 0.125 vapor, and [.25, .125, .5] for the three
liquids phases respectively, the return value would be [0.28571428, 0.142857142, 0.57142857].
Returns
betas_volume_liquids [list[float]] Volume phase fractions of the overall liquid phase, [-]
property betas_volume_states
Method to return the volume phase fractions of each of the three fundamental types of phases.
Returns
betas_volume_states [list[float, 3]] List containing the volume phase fraction of gas, liquid,
and solid, [-]
bulk
carbon_dioxide_molar_weight()
Method to calculate and return the effective quantiy of carbon_dioxide in the phase as a molar weight,
[g/mol].
This is the molecular weight of the phase times the mass fraction of the carbon_dioxide component.
carbon_dioxide_partial_pressure()
Method to calculate and return the ideal partial pressure of carbon_dioxide, [Pa]
property charges
Charge number (valence) for each component, [-].
Returns
charges [list[float]] Charge number (valence) for each component, [-].
concentrations()
Method to return the molar concentrations of each component in the phase in units of mol/m^3. Molarity
is a term used in chemistry for a similar concept, usually given in units of mol/L.
Returns

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concentrations [list[float]] Molar concentrations of all the components in the phase,

[mol/m^3]
concentrations_mass()
Method to return the mass concentrations of each component in the phase in units of kg/m^3.
Returns
concentrations_mass [list[float]] Mass concentrations of all the components in the phase,
[kg/m^3]
property conductivities
Electrical conductivities for each component, [S/m].
Returns
conductivities [list[float]] Electrical conductivities for each component, [S/m].
property conductivity_Ts
Temperatures at which the electrical conductivities for each component were measured, [K].
Returns
conductivity_Ts [list[float]] Temperatures at which the electrical conductivities for each
component were measured, [K].
constants
correlations
d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the bulk according to the
selected calculation methodology.
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dT2_frozen()
Method to calculate and return the second constant-volume derivative of pressure with respect to tempera-
ture of the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction
weighted calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑇 2 𝑉,𝛽,𝑧𝑠 𝑖
𝜕𝑇 2 𝑖,𝑉𝑖 ,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dT2_frozen [float] Frozen constant-volume second derivative of pressure with respect
to temperature of the bulk phase, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the bulk according to the selected calculation methodology.
Returns
d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_dTdV_frozen()
Method to calculate and return the second derivative of pressure with respect to volume and temperature of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted

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calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑉 𝜕𝑇 𝛽,𝑧𝑠 𝑖
𝜕𝑉 𝜕𝑇 𝑖,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dTdV_frozen [float] Frozen second derivative of pressure with respect to volume and
temperature of the bulk phase, [Pa*mol^2/m^6]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the bulk according to the selected
calculation methodology.
Returns
d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]
d2P_dV2_frozen()
Method to calculate and return the constant-temperature second derivative of pressure with respect to vol-
ume of the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction
weighted calculation.
phases
𝜕2𝑃 𝜕2𝑃
(︂ )︂ ∑︁ (︂ )︂
= 𝛽𝑖
𝜕𝑉 2 𝑇,𝛽,𝑧𝑠 𝑖
𝜕𝑉 2 𝑖,𝑇,𝛽𝑖 ,𝑧𝑠𝑖

Returns
d2P_dV2_frozen [float] Frozen constant-temperature second derivative of pressure with re-
spect to volume of the bulk phase, [Pa*mol^2/m^6]
dA_dP()
Method to calculate and return the constant-temperature pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dA_dP [float] Constant-temperature pressure derivative of Helmholtz energy, [J/(mol*Pa)]
dA_dP_T()
Method to calculate and return the constant-temperature pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dA_dP [float] Constant-temperature pressure derivative of Helmholtz energy, [J/(mol*Pa)]
dA_dP_V()
Method to calculate and return the constant-volume pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐻 𝜕𝑇 𝜕𝑆
= −𝑉 −𝑆 −𝑇
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉

Returns
dA_dP_V [float] Constant-volume pressure derivative of Helmholtz energy, [J/(mol*Pa)]

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dA_dT()
Method to calculate and return the constant-pressure temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dA_dT [float] Constant-pressure temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dT_P()
Method to calculate and return the constant-pressure temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dA_dT [float] Constant-pressure temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dT_V()
Method to calculate and return the constant-volume temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐻 𝜕𝑃 𝜕𝑆
= −𝑉 −𝑇 −𝑆
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉

Returns
dA_dT_V [float] Constant-volume temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dV_P()
Method to calculate and return the constant-pressure volume derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐴 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

Returns
dA_dV_P [float] Constant-pressure volume derivative of Helmholtz energy, [J/(m^3)]
dA_dV_T()
Method to calculate and return the constant-temperature volume derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐴 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

Returns
dA_dV_T [float] Constant-temperature volume derivative of Helmholtz energy, [J/(m^3)]
dA_mass_dP()
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑇

Returns
dA_mass_dP [float] The pressure derivative of mass Helmholtz energy of the phase at con-
stant temperature, [J/mol/Pa]

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dA_mass_dP_T()
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑇

Returns
dA_mass_dP_T [float] The pressure derivative of mass Helmholtz energy of the phase at
constant temperature, [J/mol/Pa]

dA_mass_dP_V()
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
volume.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑉

Returns
dA_mass_dP_V [float] The pressure derivative of mass Helmholtz energy of the phase at
constant volume, [J/mol/Pa]

dA_mass_dT()
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑃

Returns
dA_mass_dT [float] The temperature derivative of mass Helmholtz energy of the phase at
constant pressure, [J/mol/K]

dA_mass_dT_P()
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑃

Returns
dA_mass_dT_P [float] The temperature derivative of mass Helmholtz energy of the phase
at constant pressure, [J/mol/K]

dA_mass_dT_V()
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
volume.

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(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑉

Returns
dA_mass_dT_V [float] The temperature derivative of mass Helmholtz energy of the phase
at constant volume, [J/mol/K]

dA_mass_dV_P()
Method to calculate and return the volume derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑉 𝑃

Returns
dA_mass_dV_P [float] The volume derivative of mass Helmholtz energy of the phase at
constant pressure, [J/mol/m^3/mol]

dA_mass_dV_T()
Method to calculate and return the volume derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑉 𝑇

Returns
dA_mass_dV_T [float] The volume derivative of mass Helmholtz energy of the phase at
constant temperature, [J/mol/m^3/mol]

dCv_dP_T()
Method to calculate the pressure derivative of Cv, constant volume heat capacity, at constant temperature.
(︂ )︂
𝜕𝐶𝑣 𝑑 𝑑 𝑑
= −𝑇 dPdTV (𝑃 ) dVdTP (𝑃 ) − 𝑇 dVdTP (𝑃 ) dPdTV (𝑃 ) + Cp (𝑃 )
𝜕𝑃 𝑇 𝑑𝑃 𝑑𝑃 𝑑𝑃

Returns
dCv_dP_T [float] Pressure derivative of constant volume heat capacity at constant temper-
ature, [J/mol/K/Pa]

Notes

Requires d2V_dTdP, d2P_dTdP, and d2H_dTdP.

dCv_dT_P()
Method to calculate the temperature derivative of Cv, constant volume heat capacity, at constant pressure.

𝑇 dPdTV 2 (𝑇 ) 𝑑𝑇
𝑑 𝑑
dPdTV (𝑇 ) dPdTV 2 (𝑇 )
(︂ )︂
𝜕𝐶𝑣 dPdVT (𝑇 ) 2𝑇 dPdTV (𝑇 ) 𝑑𝑇 𝑑
=− + + + Cp (𝑇 )
𝜕𝑇 𝑃 dPdVT 2 (𝑇 ) dPdVT (𝑇 ) dPdVT (𝑇 ) 𝑑𝑇

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Returns
dCv_dT_P [float] Temperature derivative of constant volume heat capacity at constant pres-
sure, [J/mol/K^2]

Notes

Requires d2P_dT2_PV, d2P_dVdT_TP, and d2H_dT2.

dCv_mass_dP_T()
Method to calculate and return the pressure derivative of mass Constant-volume heat capacity of the phase
at constant temperature.

(︂ )︂
𝜕𝐶𝑣mass
𝜕𝑃 𝑇

Returns
dCv_mass_dP_T [float] The pressure derivative of mass Constant-volume heat capacity of
the phase at constant temperature, [J/(mol*K)/Pa]

dCv_mass_dT_P()
Method to calculate and return the temperature derivative of mass Constant-volume heat capacity of the
phase at constant pressure.

(︂ )︂
𝜕𝐶𝑣mass
𝜕𝑇 𝑃

Returns
dCv_mass_dT_P [float] The temperature derivative of mass Constant-volume heat capacity
of the phase at constant pressure, [J/(mol*K)/K]

dG_dP()
Method to calculate and return the constant-temperature pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇
Returns
dG_dP [float] Constant-temperature pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dP_T()
Method to calculate and return the constant-temperature pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇
Returns
dG_dP [float] Constant-temperature pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dP_V()
Method to calculate and return the constant-volume pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝑇 𝜕𝐻
= −𝑇 −𝑆 +
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉

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Returns
dG_dP_V [float] Constant-volume pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dT()
Method to calculate and return the constant-pressure temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dG_dT [float] Constant-pressure temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dT_P()
Method to calculate and return the constant-pressure temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dG_dT [float] Constant-pressure temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dT_V()
Method to calculate and return the constant-volume temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉

Returns
dG_dT_V [float] Constant-volume temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dV_P()
Method to calculate and return the constant-pressure volume derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝐺 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

Returns
dG_dV_P [float] Constant-pressure volume derivative of Gibbs free energy, [J/(m^3)]
dG_dV_T()
Method to calculate and return the constant-temperature volume derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝐺 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

Returns
dG_dV_T [float] Constant-temperature volume derivative of Gibbs free energy, [J/(m^3)]
dG_mass_dP()
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑇

Returns

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dG_mass_dP [float] The pressure derivative of mass Gibbs free energy of the phase at con-
stant temperature, [J/mol/Pa]

dG_mass_dP_T()
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑇

Returns
dG_mass_dP_T [float] The pressure derivative of mass Gibbs free energy of the phase at
constant temperature, [J/mol/Pa]

dG_mass_dP_V()
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
volume.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑉

Returns
dG_mass_dP_V [float] The pressure derivative of mass Gibbs free energy of the phase at
constant volume, [J/mol/Pa]

dG_mass_dT()
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑃

Returns
dG_mass_dT [float] The temperature derivative of mass Gibbs free energy of the phase at
constant pressure, [J/mol/K]

dG_mass_dT_P()
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑃

Returns
dG_mass_dT_P [float] The temperature derivative of mass Gibbs free energy of the phase
at constant pressure, [J/mol/K]

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dG_mass_dT_V()
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
volume.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑉

Returns
dG_mass_dT_V [float] The temperature derivative of mass Gibbs free energy of the phase
at constant volume, [J/mol/K]

dG_mass_dV_P()
Method to calculate and return the volume derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑉 𝑃

Returns
dG_mass_dV_P [float] The volume derivative of mass Gibbs free energy of the phase at
constant pressure, [J/mol/m^3/mol]

dG_mass_dV_T()
Method to calculate and return the volume derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑉 𝑇

Returns
dG_mass_dV_T [float] The volume derivative of mass Gibbs free energy of the phase at
constant temperature, [J/mol/m^3/mol]

dH_dP()
Method to calculate and return the pressure derivative of enthalpy of the phase at constant pressure.
Returns
dH_dP_T [float] Pressure derivative of enthalpy, [J/(mol*Pa)]
dH_dP_T()
Method to calculate and return the pressure derivative of enthalpy of the phase at constant pressure.
Returns
dH_dP_T [float] Pressure derivative of enthalpy, [J/(mol*Pa)]
dH_dT()
Method to calculate and return the constant-temperature and constant phase-fraction heat capacity of the
bulk phase. This is a phase-fraction weighted calculation.
𝑝
∑︁
𝐶𝑝 = 𝐶𝑝,𝑖 𝛽𝑖
𝑖

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Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
dH_dT_P()
Method to calculate and return the temperature derivative of enthalpy of the phase at constant pressure.
Returns
dH_dT_P [float] Temperature derivative of enthalpy, [J/(mol*K)]
dH_mass_dP()
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑇

Returns
dH_mass_dP [float] The pressure derivative of mass enthalpy of the phase at constant tem-
perature, [J/mol/Pa]

dH_mass_dP_T()
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑇

Returns
dH_mass_dP_T [float] The pressure derivative of mass enthalpy of the phase at constant
temperature, [J/mol/Pa]

dH_mass_dP_V()
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant volume.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑉

Returns
dH_mass_dP_V [float] The pressure derivative of mass enthalpy of the phase at constant
volume, [J/mol/Pa]

dH_mass_dT()
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant pressure.

(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑃

Returns
dH_mass_dT [float] The temperature derivative of mass enthalpy of the phase at constant
pressure, [J/mol/K]

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dH_mass_dT_P()
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant pressure.

(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑃

Returns
dH_mass_dT_P [float] The temperature derivative of mass enthalpy of the phase at constant
pressure, [J/mol/K]

dH_mass_dT_V()
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant volume.

(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑉

Returns
dH_mass_dT_V [float] The temperature derivative of mass enthalpy of the phase at constant
volume, [J/mol/K]

dH_mass_dV_P()
Method to calculate and return the volume derivative of mass enthalpy of the phase at constant pressure.

(︂ )︂
𝜕𝐻mass
𝜕𝑉 𝑃

Returns
dH_mass_dV_P [float] The volume derivative of mass enthalpy of the phase at constant
pressure, [J/mol/m^3/mol]

dH_mass_dV_T()
Method to calculate and return the volume derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑉 𝑇

Returns
dH_mass_dV_T [float] The volume derivative of mass enthalpy of the phase at constant
temperature, [J/mol/m^3/mol]

dP_dP_A()
Method to calculate and return the pressure derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐴

Returns

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dP_dP_A [float] The pressure derivative of pressure of the phase at constant Helmholtz en-
ergy, [Pa/Pa]

dP_dP_G()
Method to calculate and return the pressure derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐺

Returns
dP_dP_G [float] The pressure derivative of pressure of the phase at constant Gibbs energy,
[Pa/Pa]

dP_dP_H()
Method to calculate and return the pressure derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐻

Returns
dP_dP_H [float] The pressure derivative of pressure of the phase at constant enthalpy,
[Pa/Pa]

dP_dP_S()
Method to calculate and return the pressure derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝑆

Returns
dP_dP_S [float] The pressure derivative of pressure of the phase at constant entropy, [Pa/Pa]

dP_dP_U()
Method to calculate and return the pressure derivative of pressure of the phase at constant internal energy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝑈

Returns
dP_dP_U [float] The pressure derivative of pressure of the phase at constant internal energy,
[Pa/Pa]

dP_dT()
Method to calculate and return the first temperature derivative of pressure of the bulk according to the
selected calculation methodology.
Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]

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dP_dT_A()
Method to calculate and return the temperature derivative of pressure of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐴

Returns
dP_dT_A [float] The temperature derivative of pressure of the phase at constant Helmholtz
energy, [Pa/K]

dP_dT_G()
Method to calculate and return the temperature derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐺

Returns
dP_dT_G [float] The temperature derivative of pressure of the phase at constant Gibbs en-
ergy, [Pa/K]

dP_dT_H()
Method to calculate and return the temperature derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐻

Returns
dP_dT_H [float] The temperature derivative of pressure of the phase at constant enthalpy,
[Pa/K]

dP_dT_S()
Method to calculate and return the temperature derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝑆

Returns
dP_dT_S [float] The temperature derivative of pressure of the phase at constant entropy,
[Pa/K]

dP_dT_U()
Method to calculate and return the temperature derivative of pressure of the phase at constant internal
energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝑈

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Returns
dP_dT_U [float] The temperature derivative of pressure of the phase at constant internal
energy, [Pa/K]

dP_dT_frozen()
Method to calculate and return the constant-volume derivative of pressure with respect to temperature of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted
calculation.
(︂ )︂ phases (︂ )︂
𝜕𝑃 ∑︁ 𝜕𝑃
= 𝛽𝑖
𝜕𝑇 𝑉,𝛽,𝑧𝑠 𝑖
𝜕𝑇 𝑖,𝑉𝑖 ,𝛽𝑖 ,𝑧𝑠𝑖

Returns
dP_dT_frozen [float] Frozen constant-volume derivative of pressure with respect to temper-
ature of the bulk phase, [Pa/K]
dP_dV()
Method to calculate and return the first volume derivative of pressure of the bulk according to the selected
calculation methodology.
Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dP_dV_A()
Method to calculate and return the volume derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐴

Returns
dP_dV_A [float] The volume derivative of pressure of the phase at constant Helmholtz en-
ergy, [Pa/m^3/mol]

dP_dV_G()
Method to calculate and return the volume derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐺

Returns
dP_dV_G [float] The volume derivative of pressure of the phase at constant Gibbs energy,
[Pa/m^3/mol]

dP_dV_H()
Method to calculate and return the volume derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐻

Returns

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dP_dV_H [float] The volume derivative of pressure of the phase at constant enthalpy,
[Pa/m^3/mol]

dP_dV_S()
Method to calculate and return the volume derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝑆

Returns
dP_dV_S [float] The volume derivative of pressure of the phase at constant entropy,
[Pa/m^3/mol]

dP_dV_U()
Method to calculate and return the volume derivative of pressure of the phase at constant internal energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝑈

Returns
dP_dV_U [float] The volume derivative of pressure of the phase at constant internal energy,
[Pa/m^3/mol]

dP_dV_frozen()
Method to calculate and return the constant-temperature derivative of pressure with respect to volume of
the bulk phase, at constant phase fractions and phase compositions. This is a molar phase-fraction weighted
calculation.
(︂ )︂ phases (︂ )︂
𝜕𝑃 ∑︁ 𝜕𝑃
= 𝛽𝑖
𝜕𝑉 𝑇,𝛽,𝑧𝑠 𝑖
𝜕𝑉 𝑖,𝑇,𝛽𝑖 ,𝑧𝑠𝑖

Returns
dP_dV_frozen [float] Frozen constant-temperature derivative of pressure with respect to
volume of the bulk phase, [Pa*mol/m^3]
dP_drho_A()
Method to calculate and return the density derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝐴

Returns
dP_drho_A [float] The density derivative of pressure of the phase at constant Helmholtz
energy, [Pa/mol/m^3]

dP_drho_G()
Method to calculate and return the density derivative of pressure of the phase at constant Gibbs energy.

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(︂ )︂
𝜕𝑃
𝜕𝜌 𝐺

Returns
dP_drho_G [float] The density derivative of pressure of the phase at constant Gibbs energy,
[Pa/mol/m^3]

dP_drho_H()
Method to calculate and return the density derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝐻

Returns
dP_drho_H [float] The density derivative of pressure of the phase at constant enthalpy,
[Pa/mol/m^3]

dP_drho_S()
Method to calculate and return the density derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝑆

Returns
dP_drho_S [float] The density derivative of pressure of the phase at constant entropy,
[Pa/mol/m^3]

dP_drho_U()
Method to calculate and return the density derivative of pressure of the phase at constant internal energy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝑈

Returns
dP_drho_U [float] The density derivative of pressure of the phase at constant internal energy,
[Pa/mol/m^3]

dS_dP()
Method to calculate and return the pressure derivative of entropy of the phase at constant pressure.
Returns
dS_dP_T [float] Pressure derivative of entropy, [J/(mol*K*Pa)]
dS_dP_T()
Method to calculate and return the pressure derivative of entropy of the phase at constant pressure.
Returns
dS_dP_T [float] Pressure derivative of entropy, [J/(mol*K*Pa)]

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dS_dV_P()
Method to calculate and return the volume derivative of entropy of the phase at constant pressure.
Returns
dS_dV_P [float] Volume derivative of entropy, [J/(K*m^3)]
dS_dV_T()
Method to calculate and return the volume derivative of entropy of the phase at constant temperature.
Returns
dS_dV_T [float] Volume derivative of entropy, [J/(K*m^3)]
dS_mass_dP()
Method to calculate and return the pressure derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑇

Returns
dS_mass_dP [float] The pressure derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/Pa]

dS_mass_dP_T()
Method to calculate and return the pressure derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑇

Returns
dS_mass_dP_T [float] The pressure derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/Pa]

dS_mass_dP_V()
Method to calculate and return the pressure derivative of mass entropy of the phase at constant volume.

(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑉

Returns
dS_mass_dP_V [float] The pressure derivative of mass entropy of the phase at constant vol-
ume, [J/(mol*K)/Pa]

dS_mass_dT()
Method to calculate and return the temperature derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑃

Returns

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dS_mass_dT [float] The temperature derivative of mass entropy of the phase at constant
pressure, [J/(mol*K)/K]

dS_mass_dT_P()
Method to calculate and return the temperature derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑃

Returns
dS_mass_dT_P [float] The temperature derivative of mass entropy of the phase at constant
pressure, [J/(mol*K)/K]

dS_mass_dT_V()
Method to calculate and return the temperature derivative of mass entropy of the phase at constant volume.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑉

Returns
dS_mass_dT_V [float] The temperature derivative of mass entropy of the phase at constant
volume, [J/(mol*K)/K]

dS_mass_dV_P()
Method to calculate and return the volume derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑉 𝑃

Returns
dS_mass_dV_P [float] The volume derivative of mass entropy of the phase at constant pres-
sure, [J/(mol*K)/m^3/mol]

dS_mass_dV_T()
Method to calculate and return the volume derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑉 𝑇

Returns
dS_mass_dV_T [float] The volume derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/m^3/mol]

dT_dP_A()
Method to calculate and return the pressure derivative of temperature of the phase at constant Helmholtz
energy.

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(︂ )︂
𝜕𝑇
𝜕𝑃 𝐴

Returns
dT_dP_A [float] The pressure derivative of temperature of the phase at constant Helmholtz
energy, [K/Pa]

dT_dP_G()
Method to calculate and return the pressure derivative of temperature of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝐺

Returns
dT_dP_G [float] The pressure derivative of temperature of the phase at constant Gibbs en-
ergy, [K/Pa]

dT_dP_H()
Method to calculate and return the pressure derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝐻

Returns
dT_dP_H [float] The pressure derivative of temperature of the phase at constant enthalpy,
[K/Pa]

dT_dP_S()
Method to calculate and return the pressure derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝑆

Returns
dT_dP_S [float] The pressure derivative of temperature of the phase at constant entropy,
[K/Pa]

dT_dP_U()
Method to calculate and return the pressure derivative of temperature of the phase at constant internal
energy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝑈

Returns

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dT_dP_U [float] The pressure derivative of temperature of the phase at constant internal
energy, [K/Pa]

dT_dT_A()
Method to calculate and return the temperature derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝐴

Returns
dT_dT_A [float] The temperature derivative of temperature of the phase at constant
Helmholtz energy, [K/K]

dT_dT_G()
Method to calculate and return the temperature derivative of temperature of the phase at constant Gibbs
energy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝐺

Returns
dT_dT_G [float] The temperature derivative of temperature of the phase at constant Gibbs
energy, [K/K]

dT_dT_H()
Method to calculate and return the temperature derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝐻

Returns
dT_dT_H [float] The temperature derivative of temperature of the phase at constant en-
thalpy, [K/K]

dT_dT_S()
Method to calculate and return the temperature derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝑆

Returns
dT_dT_S [float] The temperature derivative of temperature of the phase at constant entropy,
[K/K]

dT_dT_U()
Method to calculate and return the temperature derivative of temperature of the phase at constant internal
energy.

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(︂ )︂
𝜕𝑇
𝜕𝑇 𝑈

Returns
dT_dT_U [float] The temperature derivative of temperature of the phase at constant internal
energy, [K/K]

dT_dV_A()
Method to calculate and return the volume derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐴

Returns
dT_dV_A [float] The volume derivative of temperature of the phase at constant Helmholtz
energy, [K/m^3/mol]

dT_dV_G()
Method to calculate and return the volume derivative of temperature of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐺

Returns
dT_dV_G [float] The volume derivative of temperature of the phase at constant Gibbs en-
ergy, [K/m^3/mol]

dT_dV_H()
Method to calculate and return the volume derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐻

Returns
dT_dV_H [float] The volume derivative of temperature of the phase at constant enthalpy,
[K/m^3/mol]

dT_dV_S()
Method to calculate and return the volume derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝑆

Returns

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dT_dV_S [float] The volume derivative of temperature of the phase at constant entropy,
[K/m^3/mol]

dT_dV_U()
Method to calculate and return the volume derivative of temperature of the phase at constant internal energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝑈

Returns
dT_dV_U [float] The volume derivative of temperature of the phase at constant internal
energy, [K/m^3/mol]

dT_drho_A()
Method to calculate and return the density derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝐴

Returns
dT_drho_A [float] The density derivative of temperature of the phase at constant Helmholtz
energy, [K/mol/m^3]

dT_drho_G()
Method to calculate and return the density derivative of temperature of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝐺

Returns
dT_drho_G [float] The density derivative of temperature of the phase at constant Gibbs
energy, [K/mol/m^3]

dT_drho_H()
Method to calculate and return the density derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝐻

Returns
dT_drho_H [float] The density derivative of temperature of the phase at constant enthalpy,
[K/mol/m^3]

dT_drho_S()
Method to calculate and return the density derivative of temperature of the phase at constant entropy.

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(︂ )︂
𝜕𝑇
𝜕𝜌 𝑆

Returns
dT_drho_S [float] The density derivative of temperature of the phase at constant entropy,
[K/mol/m^3]

dT_drho_U()
Method to calculate and return the density derivative of temperature of the phase at constant internal energy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝑈

Returns
dT_drho_U [float] The density derivative of temperature of the phase at constant internal
energy, [K/mol/m^3]

dU_dP()
Method to calculate and return the constant-temperature pressure derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 −𝑉 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dU_dP [float] Constant-temperature pressure derivative of internal energy, [J/(mol*Pa)]
dU_dP_T()
Method to calculate and return the constant-temperature pressure derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 −𝑉 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dU_dP [float] Constant-temperature pressure derivative of internal energy, [J/(mol*Pa)]
dU_dP_V()
Method to calculate and return the constant-volume pressure derivative of internal energy.
(︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝐻
= −𝑉
𝜕𝑃 𝑉 𝜕𝑃 𝑉

Returns
dU_dP_V [float] Constant-volume pressure derivative of internal energy, [J/(mol*Pa)]
dU_dT()
Method to calculate and return the constant-pressure temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 +
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dU_dT [float] Constant-pressure temperature derivative of internal energy, [J/(mol*K)]

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dU_dT_P()
Method to calculate and return the constant-pressure temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 +
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dU_dT [float] Constant-pressure temperature derivative of internal energy, [J/(mol*K)]
dU_dT_V()
Method to calculate and return the constant-volume temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝐻 𝜕𝑃
= −𝑉
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉

Returns
dU_dT_V [float] Constant-volume temperature derivative of internal energy, [J/(mol*K)]
dU_dV_P()
Method to calculate and return the constant-pressure volume derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑈 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

Returns
dU_dV_P [float] Constant-pressure volume derivative of internal energy, [J/(m^3)]
dU_dV_T()
Method to calculate and return the constant-temperature volume derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑈 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

Returns
dU_dV_T [float] Constant-temperature volume derivative of internal energy, [J/(m^3)]
dU_mass_dP()
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑇

Returns
dU_mass_dP [float] The pressure derivative of mass internal energy of the phase at constant
temperature, [J/mol/Pa]

dU_mass_dP_T()
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑇

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Returns
dU_mass_dP_T [float] The pressure derivative of mass internal energy of the phase at con-
stant temperature, [J/mol/Pa]

dU_mass_dP_V()
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
volume.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑉

Returns
dU_mass_dP_V [float] The pressure derivative of mass internal energy of the phase at con-
stant volume, [J/mol/Pa]

dU_mass_dT()
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑃

Returns
dU_mass_dT [float] The temperature derivative of mass internal energy of the phase at con-
stant pressure, [J/mol/K]

dU_mass_dT_P()
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑃

Returns
dU_mass_dT_P [float] The temperature derivative of mass internal energy of the phase at
constant pressure, [J/mol/K]

dU_mass_dT_V()
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
volume.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑉

Returns
dU_mass_dT_V [float] The temperature derivative of mass internal energy of the phase at
constant volume, [J/mol/K]

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dU_mass_dV_P()
Method to calculate and return the volume derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑉 𝑃

Returns
dU_mass_dV_P [float] The volume derivative of mass internal energy of the phase at con-
stant pressure, [J/mol/m^3/mol]

dU_mass_dV_T()
Method to calculate and return the volume derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑉 𝑇

Returns
dU_mass_dV_T [float] The volume derivative of mass internal energy of the phase at con-
stant temperature, [J/mol/m^3/mol]

dV_dP_A()
Method to calculate and return the pressure derivative of volume of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐴

Returns
dV_dP_A [float] The pressure derivative of volume of the phase at constant Helmholtz en-
ergy, [m^3/mol/Pa]

dV_dP_G()
Method to calculate and return the pressure derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐺

Returns
dV_dP_G [float] The pressure derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/Pa]

dV_dP_H()
Method to calculate and return the pressure derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐻

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Returns
dV_dP_H [float] The pressure derivative of volume of the phase at constant enthalpy,
[m^3/mol/Pa]

dV_dP_S()
Method to calculate and return the pressure derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝑆

Returns
dV_dP_S [float] The pressure derivative of volume of the phase at constant entropy,
[m^3/mol/Pa]

dV_dP_U()
Method to calculate and return the pressure derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝑈

Returns
dV_dP_U [float] The pressure derivative of volume of the phase at constant internal energy,
[m^3/mol/Pa]

dV_dT_A()
Method to calculate and return the temperature derivative of volume of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝐴

Returns
dV_dT_A [float] The temperature derivative of volume of the phase at constant Helmholtz
energy, [m^3/mol/K]

dV_dT_G()
Method to calculate and return the temperature derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝐺

Returns
dV_dT_G [float] The temperature derivative of volume of the phase at constant Gibbs en-
ergy, [m^3/mol/K]

dV_dT_H()
Method to calculate and return the temperature derivative of volume of the phase at constant enthalpy.

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(︂ )︂
𝜕𝑉
𝜕𝑇 𝐻

Returns
dV_dT_H [float] The temperature derivative of volume of the phase at constant enthalpy,
[m^3/mol/K]

dV_dT_S()
Method to calculate and return the temperature derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝑆

Returns
dV_dT_S [float] The temperature derivative of volume of the phase at constant entropy,
[m^3/mol/K]

dV_dT_U()
Method to calculate and return the temperature derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝑈

Returns
dV_dT_U [float] The temperature derivative of volume of the phase at constant internal
energy, [m^3/mol/K]

dV_dV_A()
Method to calculate and return the volume derivative of volume of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝐴

Returns
dV_dV_A [float] The volume derivative of volume of the phase at constant Helmholtz en-
ergy, [m^3/mol/m^3/mol]

dV_dV_G()
Method to calculate and return the volume derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝐺

Returns
dV_dV_G [float] The volume derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/m^3/mol]

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dV_dV_H()
Method to calculate and return the volume derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝐻

Returns
dV_dV_H [float] The volume derivative of volume of the phase at constant enthalpy,
[m^3/mol/m^3/mol]

dV_dV_S()
Method to calculate and return the volume derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝑆

Returns
dV_dV_S [float] The volume derivative of volume of the phase at constant entropy,
[m^3/mol/m^3/mol]

dV_dV_U()
Method to calculate and return the volume derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝑈

Returns
dV_dV_U [float] The volume derivative of volume of the phase at constant internal energy,
[m^3/mol/m^3/mol]

dV_drho_A()
Method to calculate and return the density derivative of volume of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐴

Returns
dV_drho_A [float] The density derivative of volume of the phase at constant Helmholtz
energy, [m^3/mol/mol/m^3]

dV_drho_G()
Method to calculate and return the density derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐺

Returns

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dV_drho_G [float] The density derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/mol/m^3]

dV_drho_H()
Method to calculate and return the density derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐻

Returns
dV_drho_H [float] The density derivative of volume of the phase at constant enthalpy,
[m^3/mol/mol/m^3]

dV_drho_S()
Method to calculate and return the density derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝑆

Returns
dV_drho_S [float] The density derivative of volume of the phase at constant entropy,
[m^3/mol/mol/m^3]

dV_drho_U()
Method to calculate and return the density derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝑈

Returns
dV_drho_U [float] The density derivative of volume of the phase at constant internal energy,
[m^3/mol/mol/m^3]

dfugacities_dP(phase=None)

dfugacities_dT(phase=None)

property dipoles
Dipole moments for each component, [debye].
Returns
dipoles [list[float]] Dipole moments for each component, [debye].
dlnphis_dP(phase=None)

dlnphis_dT(phase=None)

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dlnphis_dns(phase=None)

dphis_dP(phase=None)

dphis_dT(phase=None)

dphis_dzs(phase=None)

drho_dP_A()
Method to calculate and return the pressure derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐴

Returns
drho_dP_A [float] The pressure derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/Pa]

drho_dP_G()
Method to calculate and return the pressure derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐺

Returns
drho_dP_G [float] The pressure derivative of density of the phase at constant Gibbs energy,
[mol/m^3/Pa]

drho_dP_H()
Method to calculate and return the pressure derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐻

Returns
drho_dP_H [float] The pressure derivative of density of the phase at constant enthalpy,
[mol/m^3/Pa]

drho_dP_S()
Method to calculate and return the pressure derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝑆

Returns

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drho_dP_S [float] The pressure derivative of density of the phase at constant entropy,
[mol/m^3/Pa]

drho_dP_U()
Method to calculate and return the pressure derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝑈

Returns
drho_dP_U [float] The pressure derivative of density of the phase at constant internal energy,
[mol/m^3/Pa]

drho_dT_A()
Method to calculate and return the temperature derivative of density of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐴

Returns
drho_dT_A [float] The temperature derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/K]

drho_dT_G()
Method to calculate and return the temperature derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐺

Returns
drho_dT_G [float] The temperature derivative of density of the phase at constant Gibbs
energy, [mol/m^3/K]

drho_dT_H()
Method to calculate and return the temperature derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐻

Returns
drho_dT_H [float] The temperature derivative of density of the phase at constant enthalpy,
[mol/m^3/K]

drho_dT_S()
Method to calculate and return the temperature derivative of density of the phase at constant entropy.

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(︂ )︂
𝜕𝜌
𝜕𝑇 𝑆

Returns
drho_dT_S [float] The temperature derivative of density of the phase at constant entropy,
[mol/m^3/K]

drho_dT_U()
Method to calculate and return the temperature derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝑈

Returns
drho_dT_U [float] The temperature derivative of density of the phase at constant internal
energy, [mol/m^3/K]

drho_dV_A()
Method to calculate and return the volume derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐴

Returns
drho_dV_A [float] The volume derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/m^3/mol]

drho_dV_G()
Method to calculate and return the volume derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐺

Returns
drho_dV_G [float] The volume derivative of density of the phase at constant Gibbs energy,
[mol/m^3/m^3/mol]

drho_dV_H()
Method to calculate and return the volume derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐻

Returns
drho_dV_H [float] The volume derivative of density of the phase at constant enthalpy,
[mol/m^3/m^3/mol]

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drho_dV_S()
Method to calculate and return the volume derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝑆

Returns
drho_dV_S [float] The volume derivative of density of the phase at constant entropy,
[mol/m^3/m^3/mol]

drho_dV_U()
Method to calculate and return the volume derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝑈

Returns
drho_dV_U [float] The volume derivative of density of the phase at constant internal energy,
[mol/m^3/m^3/mol]

drho_drho_A()
Method to calculate and return the density derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐴

Returns
drho_drho_A [float] The density derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/mol/m^3]

drho_drho_G()
Method to calculate and return the density derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐺

Returns
drho_drho_G [float] The density derivative of density of the phase at constant Gibbs energy,
[mol/m^3/mol/m^3]

drho_drho_H()
Method to calculate and return the density derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐻

Returns

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drho_drho_H [float] The density derivative of density of the phase at constant enthalpy,
[mol/m^3/mol/m^3]

drho_drho_S()
Method to calculate and return the density derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝑆

Returns
drho_drho_S [float] The density derivative of density of the phase at constant entropy,
[mol/m^3/mol/m^3]

drho_drho_U()
Method to calculate and return the density derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝑈

Returns
drho_drho_U [float] The density derivative of density of the phase at constant internal en-
ergy, [mol/m^3/mol/m^3]

property economic_statuses
Status of each component in in relation to import and export from various regions, [-].
Returns
economic_statuses [list[dict]] Status of each component in in relation to import and export
from various regions, [-].
property energy
Method to return the energy (enthalpy times flow rate) of this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
energy [float] Enthalpy flow rate, [W]
property energy_calc
Method to return the energy (enthalpy times flow rate) of this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
energy [float] Enthalpy flow rate, [W]
property energy_reactive
Method to return the reactive energy (reactive enthalpy times flow rate) of this phase. This method is only
available when the phase is linked to an EquilibriumStream.
Returns
energy_reactive [float] Reactive enthalpy flow rate, [W]

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property energy_reactive_calc
Method to return the reactive energy (reactive enthalpy times flow rate) of this phase. This method is only
available when the phase is linked to an EquilibriumStream.
Returns
energy_reactive [float] Reactive enthalpy flow rate, [W]
flash_convergence
flash_specs
flashed = True
flasher
property formulas
Formulas of each component, [-].
Returns
formulas [list[str]] Formulas of each component, [-].
fugacities(phase=None)

gas
gas_beta
gas_count
property heaviest_liquid
The liquid-like phase with the highest mass density, [-]
Returns
heaviest_liquid [Phase or None] Phase with the highest mass density or None if there are no
liquid like phases, [-]
helium_molar_weight()
Method to calculate and return the effective quantiy of helium in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the helium component.
helium_partial_pressure()
Method to calculate and return the ideal partial pressure of helium, [Pa]
humidity_ratio(phase=None)
Method to calculate and return the humidity ratio of the phase; normally defined as the kg water/kg dry air,
the definition here is kg water/(kg rest of the phase) [-]
𝑤𝐻2𝑂
humidity ratio = HR =
1 − 𝑤𝐻2𝑂
Returns
humidity_ratio [float] Humidity ratio, [-]
hydrogen_molar_weight()
Method to calculate and return the effective quantiy of hydrogen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the hydrogen component.
hydrogen_partial_pressure()
Method to calculate and return the ideal partial pressure of hydrogen, [Pa]

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hydrogen_sulfide_molar_weight()
Method to calculate and return the effective quantiy of hydrogen_sulfide in the phase as a molar weight,
[g/mol].
This is the molecular weight of the phase times the mass fraction of the hydrogen_sulfide component.
hydrogen_sulfide_partial_pressure()
Method to calculate and return the ideal partial pressure of hydrogen_sulfide, [Pa]
isentropic_exponent()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
(︂ )︂
𝑉 𝐶𝑝 𝜕𝑃
𝑘=−
𝑃 𝐶𝑣 𝜕𝑉 𝑇

Returns
k_PV [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_PT()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 (1−𝑘) 𝑇 𝑘 = const.
1
𝑘= 𝑃
(︀ 𝜕𝑉 )︀
1− 𝐶𝑝 𝜕𝑇 𝑃

Returns
k_PT [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_PV()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
(︂ )︂
𝑉 𝐶𝑝 𝜕𝑃
𝑘=−
𝑃 𝐶𝑣 𝜕𝑉 𝑇

Returns
k_PV [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_TV()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑇 𝑉 𝑘−1 = const.
(︂ )︂
𝑉 𝜕𝑃
𝑘 =1+
𝐶𝑣 𝜕𝑇 𝑉

Returns
k_TV [float] Isentropic exponent of a real fluid, [-]
isobaric_expansion()
Method to calculate and return the isobatic expansion coefficient of the bulk according to the selected
calculation methodology.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Returns
beta [float] Isobaric coefficient of a thermal expansion, [1/K]

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isothermal_bulk_modulus()
Method to calculate and return the isothermal bulk modulus of the phase.
(︂ )︂
𝜕𝑃
𝐾𝑇 = −𝑉
𝜕𝑉 𝑇

Returns
isothermal_bulk_modulus [float] Isothermal bulk modulus, [Pa]
k()
Calculate and return the thermal conductivity of the bulk according to the selected thermal
conductivity settings in BulkSettings, the settings in ThermalConductivityGasMixture
and ThermalConductivityLiquidMixture, and the configured pure-component settings in
ThermalConductivityGas and ThermalConductivityLiquid.
Returns
k [float] Thermal Conductivity of bulk phase calculated with mixing rules, [Pa*s]
kappa()
Method to calculate and return the isothermal compressibility of the bulk according to the selected calcu-
lation methodology.
(︂ )︂
1 𝜕𝑉
𝜅=−
𝑉 𝜕𝑃 𝑇

Returns
kappa [float] Isothermal coefficient of compressibility, [1/Pa]
kgs()
Method to calculate and return the pure-component gas temperature-dependent thermal conductivity of
each species from the thermo.thermal_conductivity.ThermalConductivityGas objects.
These values are normally at low pressure, not along the saturation line.
Returns
kgs [list[float]] Pure component temperature dependent gas thermal conductivities,
[W/(m*K)]
kinematic_viscosity()
Method to calculate and return the kinematic viscosity of the phase, [m^2/s]
Returns
nu [float] Kinematic viscosity, [m^2/s]
kls()
Method to calculate and return the pure-component liquid temperature-dependent thermal conductivity of
each species from the thermo.thermal_conductivity.ThermalConductivityLiquid objects.
These values are normally at low pressure, not along the saturation line.
Returns
kls [list[float]] Pure component temperature dependent liquid thermal conductivities,
[W/(m*K)]
property legal_statuses
Status of each component in in relation to import and export rules from various regions, [-].
Returns

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legal_statuses [list[dict]] Status of each component in in relation to import and export rules
from various regions, [-].
property lightest_liquid
The liquid-like phase with the lowest mass density, [-]
Returns
lightest_liquid [Phase or None] Phase with the lowest mass density or None if there are no
liquid like phases, [-]
liquid0
liquid1
liquid2
liquid_bulk = None
liquid_count
liquid_zs
liquids
liquids_betas
lnphis(phase=None)

property logPs
Octanol-water partition coefficients for each component, [-].
Returns
logPs [list[float]] Octanol-water partition coefficients for each component, [-].
log_zs()
Method to calculate and return the log of mole fractions specified. These are used in calculating entropy
and in many other formulas.

ln 𝑧𝑖

Returns
log_zs [list[float]] Log of mole fractions, [-]
m()
Method to return the mass flow rate of this phase. This method is only available when the phase is linked
to an EquilibriumStream.
Returns
m [float] Mass flow of the phase, [kg/s]
property m_calc
max_liquid_phases = 1
methane_molar_weight()
Method to calculate and return the effective quantiy of methane in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the methane component.
methane_partial_pressure()
Method to calculate and return the ideal partial pressure of methane, [Pa]

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property molecular_diameters
Lennard-Jones molecular diameters for each component, [angstrom].
Returns
molecular_diameters [list[float]] Lennard-Jones molecular diameters for each component,
[angstrom].
ms()
Method to return the mass flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ms [float] Mass flow of the components in the phase, [kg/s]
property ms_calc
Method to return the mass flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ms [float] Mass flow of the components in the phase, [kg/s]
mu()
Calculate and return the viscosity of the bulk according to the selected viscosity settings in BulkSettings,
the settings in ViscosityGasMixture and ViscosityLiquidMixture, and the configured pure-
component settings in ViscosityGas and ViscosityLiquid.
Returns
mu [float] Viscosity of bulk phase calculated with mixing rules, [Pa*s]
mugs()
Method to calculate and return the pure-component gas temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityGas objects.
These values are normally at low pressure, not along the saturation line.
Returns
mugs [list[float]] Pure component temperature dependent gas viscosities, [Pa*s]
muls()
Method to calculate and return the pure-component liquid temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityLiquid objects.
These values are normally at low pressure, not along the saturation line.
Returns
muls [list[float]] Pure component temperature dependent liquid viscosities, [Pa*s]
n()
Method to return the molar flow rate of this phase. This method is only available when the phase is linked
to an EquilibriumStream.
Returns
n [float] Molar flow of the phase, [mol/s]
property n_calc
property names
Names for each component, [-].

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Returns
names [list[str]] Names for each component, [-].
nitrogen_molar_weight()
Method to calculate and return the effective quantiy of nitrogen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the nitrogen component.
nitrogen_partial_pressure()
Method to calculate and return the ideal partial pressure of nitrogen, [Pa]
ns()
Method to return the molar flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ns [float] Molar flow of the components in the phase, [mol/s]
property ns_calc
Method to return the molar flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ns [float] Molar flow of the components in the phase, [mol/s]
nu()
Method to calculate and return the kinematic viscosity of the phase, [m^2/s]
Returns
nu [float] Kinematic viscosity, [m^2/s]
property omegas
Acentric factors for each component, [-].
Returns
omegas [list[float]] Acentric factors for each component, [-].
oxygen_molar_weight()
Method to calculate and return the effective quantiy of oxygen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the oxygen component.
oxygen_partial_pressure()
Method to calculate and return the ideal partial pressure of oxygen, [Pa]
partial_pressures()
Method to return the partial pressures of each component in the phase. Note that this is the conventional
definition assumed in almost every source; there is also a non-ideal definition.

𝑃𝑖 = 𝑧𝑖 𝑃

Returns
partial_pressures [list[float]] Partial pressures of all the components in the phase, [Pa]
property phase
Method to calculate and return a string representing the phase of the mixture. The return string uses ‘V’
to represent the gas phase, ‘L’ to represent a liquid phase, and ‘S’ to represent a solid phase (always in that
order).
A state with three liquids, two solids, and a gas would return ‘VLLLSS’.

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Returns
phase [str] Phase string, [-]
property phase_STPs
Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
Returns
phase_STPs [list[str]] Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
phase_count
phases
phis(phase=None)

pseudo_Pc(phase=None)
Method to calculate and return the pseudocritical pressure calculated using Kay’s rule (linear mole frac-
tions):
∑︁
𝑃𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑃𝑐,𝑖
𝑖

Returns
pseudo_Pc [float] Pseudocritical pressure of the phase, [Pa]
pseudo_Tc(phase=None)
Method to calculate and return the pseudocritical temperature calculated using Kay’s rule (linear mole
fractions):
∑︁
𝑇𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑇𝑐,𝑖
𝑖

Returns
pseudo_Tc [float] Pseudocritical temperature of the phase, [K]
pseudo_Vc(phase=None)
Method to calculate and return the pseudocritical volume calculated using Kay’s rule (linear mole frac-
tions):
∑︁
𝑉𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑉𝑐,𝑖
𝑖

Returns
pseudo_Vc [float] Pseudocritical volume of the phase, [m^3/mol]
pseudo_Zc(phase=None)
Method to calculate and return the pseudocritical compressibility calculated using Kay’s rule (linear mole
fractions):
∑︁
𝑍𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑍𝑐,𝑖
𝑖

Returns
pseudo_Zc [float] Pseudocritical compressibility of the phase, [-]

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pseudo_omega(phase=None)
Method to calculate and return the pseudocritical acentric factor calculated using Kay’s rule (linear mole
fractions):
∑︁
𝜔𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝜔𝑖
𝑖

Returns
pseudo_omega [float] Pseudo acentric factor of the phase, [-]
property quality
Method to return the mass vapor fraction of the equilibrium state. If no vapor/gas is present, 0 is always
returned. This is normally called the quality.
Returns
quality [float] Vapor mass fraction, [-]
reacted = False
rho()
Method to calculate and return the molar density of the phase.

𝜌 = 𝑓 𝑟𝑎𝑐1𝑉

Returns
rho [float] Molar density, [mol/m^3]
rho_mass(phase=None)
Method to calculate and return mass density of the phase.
𝑀𝑊
𝜌=
1000 · 𝑉 𝑀
Returns
rho_mass [float] Mass density, [kg/m^3]
rho_mass_liquid_ref(phase=None)
Method to calculate and return the liquid reference mass density according to the temperature variable
T_liquid_volume_ref of thermo.bulk.BulkSettings and the composition of the phase.
Returns
rho_mass_liquid_ref [float] Liquid mass density at the reference condition, [kg/m^3]
property rhocs
Molar densities at the critical point for each component, [mol/m^3].
Returns
rhocs [list[float]] Molar densities at the critical point for each component, [mol/m^3].
property rhocs_mass
Densities at the critical point for each component, [kg/m^3].
Returns
rhocs_mass [list[float]] Densities at the critical point for each component, [kg/m^3].
property rhog_STPs
Molar gas densities at STP for each component; metastable if normally another state, [mol/m^3].
Returns

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rhog_STPs [list[float]] Molar gas densities at STP for each component; metastable if nor-
mally another state, [mol/m^3].
property rhog_STPs_mass
Gas densities at STP for each component; metastable if normally another state, [kg/m^3].
Returns
rhog_STPs_mass [list[float]] Gas densities at STP for each component; metastable if nor-
mally another state, [kg/m^3].
property rhol_60Fs
Liquid molar densities for each component at 60 °F, [mol/m^3].
Returns
rhol_60Fs [list[float]] Liquid molar densities for each component at 60 °F, [mol/m^3].
property rhol_60Fs_mass
Liquid mass densities for each component at 60 °F, [kg/m^3].
Returns
rhol_60Fs_mass [list[float]] Liquid mass densities for each component at 60 °F, [kg/m^3].
property rhol_STPs
Molar liquid densities at STP for each component, [mol/m^3].
Returns
rhol_STPs [list[float]] Molar liquid densities at STP for each component, [mol/m^3].
property rhol_STPs_mass
Liquid densities at STP for each component, [kg/m^3].
Returns
rhol_STPs_mass [list[float]] Liquid densities at STP for each component, [kg/m^3].
property rhos_Tms
Solid molar densities for each component at their respective melting points, [mol/m^3].
Returns
rhos_Tms [list[float]] Solid molar densities for each component at their respective melting
points, [mol/m^3].
property rhos_Tms_mass
Solid mass densities for each component at their melting point, [kg/m^3].
Returns
rhos_Tms_mass [list[float]] Solid mass densities for each component at their melting point,
[kg/m^3].
settings
sigma()
Calculate and return the surface tension of the bulk according to the selected surface tension settings in
BulkSettings, the settings in SurfaceTensionMixture and the configured pure-component settings in
SurfaceTension.
Returns
sigma [float] Surface tension of bulk phase calculated with mixing rules, [N/m]

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Notes

A value is only returned if all phases in the bulk are liquids; this property is for a liquid-ideal gas calculation,
not the interfacial tension between two liquid phases.
property sigma_STPs
Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or the saturation pressure, [N/m].
Returns
sigma_STPs [list[float]] Liquid-air surface tensions at 298.15 K and the higher of 101325
Pa or the saturation pressure, [N/m].
property sigma_Tbs
Liquid-air surface tensions at the normal boiling point and 101325 Pa, [N/m].
Returns
sigma_Tbs [list[float]] Liquid-air surface tensions at the normal boiling point and 101325
Pa, [N/m].
property sigma_Tms
Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
Returns
sigma_Tms [list[float]] Liquid-air surface tensions at the melting point and 101325 Pa,
[N/m].
sigmas()
Method to calculate and return the pure-component surface tensions of each species from the thermo.
interface.SurfaceTension objects.
Returns
sigmas [list[float]] Surface tensions, [N/m]
property similarity_variables
Similarity variables for each component, [mol/g].
Returns
similarity_variables [list[float]] Similarity variables for each component, [mol/g].
property smiless
SMILES identifiers for each component, [-].
Returns
smiless [list[str]] SMILES identifiers for each component, [-].
solid_bulk = None
solid_count
solids
solids_betas
property solubility_parameters
Solubility parameters for each component at 298.15 K, [Pa^0.5].
Returns
solubility_parameters [list[float]] Solubility parameters for each component at 298.15 K,
[Pa^0.5].

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speed_of_sound()
Method to calculate and return the molar speed of sound of the bulk according to the selected calculation
methodology.
[︂ (︂ )︂ ]︂1/2
2 𝜕𝑃 𝐶𝑝
𝑤 = −𝑉
𝜕𝑉 𝑇 𝐶𝑣
A similar expression based on molar density is:
[︂(︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤=
𝜕𝜌 𝑇 𝐶𝑣
Returns
w [float] Speed of sound for a real gas, [m*kg^0.5/(s*mol^0.5)]
speed_of_sound_ideal_gas()
Method to calculate and return the molar speed of sound of an ideal gas phase at the current conditions.
[︂ (︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝜕𝑉 𝑇 𝐶𝑣
−𝑃 2
(︂ )︂
𝜕𝑃
=
𝜕𝑉 𝑇 𝑅𝑇
Returns
w [float] Speed of sound for a real gas, [m*kg^0.5/(s*mol^0.5)]
speed_of_sound_ideal_gas_mass()
Method to calculate and return the mass speed of sound of an ideal gas phase at the current conditions.
√︀
𝑐 = 𝑘𝑅𝑠𝑝𝑒𝑐𝑖𝑓 𝑖𝑐,𝑖𝑑𝑒𝑎𝑙𝑔𝑎𝑠 𝑇
Returns
w [float] Speed of sound for an ideal gas, [m/s]
speed_of_sound_mass()
Method to calculate and return the speed of sound of the phase.
[︂ (︂ )︂ ]︂1/2
1000 𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝑀 𝑊 𝜕𝑉 𝑇 𝐶𝑣
Returns
w [float] Speed of sound for a real gas, [m/s]
thermal_diffusivity()
Method to calculate and return the thermal diffusivity of the phase.
𝑘
𝛼=
𝜌𝐶𝑝
Returns
alpha [float] Thermal diffusivity, [m^2/s]
value(name, phase=None)
Method to retrieve a property from a string. This more or less wraps getattr, but also allows for the property
to be returned for a specific phase if phase is provided.
name could be a python property like ‘Tms’ or a callable method like ‘H’; and if the property is on a per-
phase basis like ‘betas_mass’, a phase object can be provided as the second argument and only the value
for that phase will be returned.

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Parameters
name [str] String representing the property, [-]
phase [thermo.phase.Phase, optional] Phase to retrieve the property for only (if speci-
fied), [-]
Returns
value [various] Value specified, [various]
property water_index
The index of the component water in the components. None if water is not present. Water is recognized by
its CAS number.
Returns
water_index [int] The index of the component water, [-]
water_molar_weight()
Method to calculate and return the effective quantiy of water in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the water component.
water_partial_pressure()
Method to calculate and return the ideal partial pressure of water, [Pa]
property water_phase
The liquid-like phase with the highest water mole fraction, [-]
Returns
water_phase [Phase or None] Phase with the highest water mole fraction or None if there
are no liquid like phases with water, [-]
property water_phase_index
The liquid-like phase with the highest mole fraction of water, [-]
Returns
water_phase_index [int] Index into the attribute EquilibriumState.liquids which
refers to the liquid-like phase with the highest water mole fraction, [-]
ws(phase=None)
Method to calculate and return the mass fractions of the phase, [-]
Returns
ws [list[float]] Mass fractions, [-]
property ws_calc
ws_no_water(phase=None)
Method to calculate and return the mass fractions of all species in the phase, normalized to a water-free
basis (the mass fraction of water returned is zero).
Returns
ws_no_water [list[float]] Mass fractions on a water free basis, [-]
zs
property zs_calc
zs_no_water(phase=None)
Method to calculate and return the mole fractions of all species in the phase, normalized to a water-free
basis (the mole fraction of water returned is zero).

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Returns
zs_no_water [list[float]] Mole fractions on a water free basis, [-]

7.13 Flash Calculations (thermo.flash)

This module contains classes and functions for performing flash calculations.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Main Interfaces
– Pure Components
– Vapor-Liquid Systems
– Vapor and Multiple Liquid Systems
– Base Flash Class
• Specific Flash Algorithms

7.13.1 Main Interfaces

Pure Components

class thermo.flash.FlashPureVLS(constants, correlations, gas, liquids, solids,

settings=<thermo.bulk.BulkSettings object>)
Bases: thermo.flash.flash_base.Flash
Class for performing flash calculations on pure-component systems. This class is subtantially more robust than
using multicomponent algorithms on pure species. It is also faster. All parameters are also attributes.
The minimum information that is needed in addition to the Phase objects is:
• MW
• Vapor pressure curve if including liquids
• Sublimation pressure curve if including solids
• Functioning enthalpy models for each phase

Parameters
constants [ChemicalConstantsPackage object] Package of chemical constants; these are
used as boundaries at times, initial guesses other times, and in all cases these properties
are accessible as attributes of the resulting EquilibriumState object, [-]
correlations [PropertyCorrelationsPackage] Package of chemical T-dependent proper-
ties; these are used as boundaries at times, for initial guesses other times, and in all cases
these properties are accessible as attributes of the resulting EquilibriumState object, [-]
gas [Phase object] A single phase which can represent the gas phase, [-]

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liquids [list[Phase]] A list of phases for representing the liquid phase; normally only one liquid
phase is present for a pure-component system, but multiple liquids are allowed for the re-
ally weird cases like having both parahydrogen and orthohydrogen. The liquid phase which
calculates a lower Gibbs free energy is always used. [-]
solids [list[Phase]] A list of phases for representing the solid phase; it is very common for
multiple solid forms of a compound to exist. For water ice, the list is very long - normally
ice is in phase Ih but other phases are Ic, II, III, IV, V, VI, VII, VIII, IX, X, XI, XII, XIII,
XIV, XV, XVI, Square ice, and Amorphous ice. It is less common for there to be published,
reliable, thermodynamic models for these different phases; for water there is the IAPWS-06
model for Ih, and another model here for phases Ih, Ic, II, III, IV, V, VI, IX, XI, XII. [-]
settings [BulkSettings object] Object containing settings for calculating bulk and transport
properties, [-]

Notes

The algorithms in this object are mostly from [1] and [2]. They all boil down to newton methods with analytical
derivatives. The phase with the lowest Gibbs energy is the most stable if there are multiple solutions.
Phase input combinations which have specific simplifying assumptions (and thus more speed) are:
• a CEOSLiquid and a CEOSGas with the same (consistent) parameters
• a CEOSGas with the IGMIX eos and a GibbsExcessLiquid
• a IAPWS95Liquid and a IAPWS95Gas
• a CoolPropLiquid and a CoolPropGas
Additional information that can be provided in the ChemicalConstantsPackage object and
PropertyCorrelationsPackage object that may help convergence is:
• Tc, Pc, omega, Tb, and atoms
• Gas heat capacity correlations
• Liquid molar volume correlations
• Heat of vaporization correlations

References

[1], [2]

Examples

Create all the necessary objects using all of the default parameters for decane and do a flash at 300 K and 1 bar:

>>> from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas,␣

˓→FlashPureVLS

>>> constants, correlations = ChemicalConstantsPackage.from_IDs(['decane'])

>>> eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
>>> liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,␣
˓→eos_kwargs=eos_kwargs)

>>> gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_

˓→kwargs=eos_kwargs)

(continues on next page)

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(continued from previous page)

>>> flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid],␣
˓→solids=[])

>>> print(flasher.flash(T=300, P=1e5))

<EquilibriumState, T=300.0000, P=100000.0000, zs=[1.0], betas=[1.0], phases=[
˓→<CEOSLiquid, T=300 K, P=100000 Pa>]>

Working with steam:

>>> from thermo import FlashPureVLS, IAPWS95Liquid, IAPWS95Gas, iapws_constants,␣

˓→iapws_correlations

>>> liquid = IAPWS95Liquid(T=300, P=1e5, zs=[1])

>>> gas = IAPWS95Gas(T=300, P=1e5, zs=[1])
>>> flasher = FlashPureVLS(iapws_constants, iapws_correlations, gas, [liquid], [])
>>> PT = flasher.flash(T=800.0, P=1e7)
>>> PT.rho_mass()
29.1071839176
>>> print(flasher.flash(T=600, VF=.5))
<EquilibriumState, T=600.0000, P=12344824.3572, zs=[1.0], betas=[0.5, 0.5], phases=[
˓→<IAPWS95Gas, T=600 K, P=1.23448e+07 Pa>, <IAPWS95Liquid, T=600 K, P=1.23448e+07␣

˓→Pa>]>

>>> print(flasher.flash(T=600.0, H=50802))

<EquilibriumState, T=600.0000, P=10000469.1288, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=600 K, P=1.00005e+07 Pa>]>

>>> print(flasher.flash(P=1e7, S=104.))

<EquilibriumState, T=599.6790, P=10000000.0000, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=599.679 K, P=1e+07 Pa>]>

>>> print(flasher.flash(V=.00061, U=55850))

<EquilibriumState, T=800.5922, P=10144789.0899, zs=[1.0], betas=[1.0], phases=[
˓→<IAPWS95Gas, T=800.592 K, P=1.01448e+07 Pa>]>

Attributes
VL_IG_hack [bool] Whether or not to trust the saturation curve of the liquid phase; applied
automatically to the GibbsExcessLiquid phase if there is a single liquid only, [-]
VL_EOS_hacks [bool] Whether or not to trust the saturation curve of the EOS liquid phase;
applied automatically to the CEOSLiquid phase if there is a single liquid only, [-]
TPV_HSGUA_guess_maxiter [int] Maximum number of iterations to try when converging a
shortcut model for flashes with one (T, P, V ) spec and one (H, S, G, U, A) spec, [-]
TPV_HSGUA_guess_xtol [float] Convergence tolerance in the iteration variable when converg-
ing a shortcut model for flashes with one (T, P, V ) spec and one (H, S, G, U, A) spec, [-]
TPV_HSGUA_maxiter [int] Maximum number of iterations to try when converging a flashes
with one (T, P, V ) spec and one (H, S, G, U, A) spec; this is on a per-phase basis, so if there
is a liquid and a gas phase, the maximum number of iterations that could end up being tried
would be twice this, [-]
TPV_HSGUA_xtol [float] Convergence tolerance in the iteration variable dimension when con-
verging a flash with one (T, P, V ) spec and one (H, S, G, U, A) spec, [-]
TVF_maxiter [int] Maximum number of iterations to try when converging a flashes with a
temperature and vapor fraction specification, [-]

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TVF_xtol [float] Convergence tolerance in the temperature dimension when converging a

flashes with a temperature and vapor fraction specification, [-]
PVF_maxiter [int] Maximum number of iterations to try when converging a flashes with a pres-
sure and vapor fraction specification, [-]
PVF_xtol [float] Convergence tolerance in the pressure dimension when converging a flashes
with a pressure and vapor fraction specification, [-]
TSF_maxiter [int] Maximum number of iterations to try when converging a flashes with a tem-
perature and solid fraction specification, [-]
TSF_xtol [float] Convergence tolerance in the temperature dimension when converging a flashes
with a temperature and solid fraction specification, [-]
PSF_maxiter [int] Maximum number of iterations to try when converging a flashes with a pres-
sure and solid fraction specification, [-]
PSF_xtol [float] Convergence tolerance in the pressure dimension when converging a flashes
with a pressure and solid fraction specification, [-]

Vapor-Liquid Systems

class thermo.flash.FlashVL(constants, correlations, gas, liquid, settings=<thermo.bulk.BulkSettings object>)

Bases: thermo.flash.flash_base.Flash
Class for performing flash calculations on one and two phase vapor and liquid multicomponent systems. Use
FlashVLN for systems which can have multiple liquid phases.
The minimum information that is needed in addition to the Phase objects is:
• MWs
• Vapor pressure curve
• Functioning enthalpy models for each phase

Parameters
constants [ChemicalConstantsPackage object] Package of chemical constants; these are
used as boundaries at times, initial guesses other times, and in all cases these properties
are accessible as attributes of the resulting EquilibriumState object, [-]
correlations [PropertyCorrelationsPackage] Package of chemical T-dependent proper-
ties; these are used as boundaries at times, for initial guesses other times, and in all cases
these properties are accessible as attributes of the resulting EquilibriumState object, [-]
gas [Phase object] A single phase which can represent the gas phase, [-]
liquid [Phase] A single phase which can represent the liquid phase, [-]
settings [BulkSettings object] Object containing settings for calculating bulk and transport
properties, [-]

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Notes

The algorithms in this object are mostly from [1], [2] and [3]. Sequential substitution without acceleration is
used by default to converge two-phase systems.
Quasi-newton methods are used by default to converge bubble and dew point calculations.
Flashes with one (T, P, V ) spec and one (H, S, G, U, A) spec are solved by a 1D search over PT flashes.
Additional information that can be provided in the ChemicalConstantsPackage object and
PropertyCorrelationsPackage object that may help convergence is:
• Tc, Pc, omega, Tb, and atoms
• Gas heat capacity correlations
• Liquid molar volume correlations
• Heat of vaporization correlations

Warning: If this flasher is used on systems that can form two or more liquid phases, and the flash specs
are in that region, there is no guarantee which solution is returned. Sometimes it is almost random, jumping
back and forth and providing nasty discontinuities.

References

[1], [2], [3]

Examples

For the system methane-ethane-nitrogen with a composition [0.965, 0.018, 0.017], calculate the vapor fraction
of the system and equilibrium phase compositions at 110 K and 1 bar. Use the Peng-Robinson equation of state
and the chemsep sample interaction parameter database.

>>> from thermo import ChemicalConstantsPackage, CEOSGas, CEOSLiquid, PRMIX, FlashVL

>>> from thermo.interaction_parameters import IPDB
>>> constants, properties = ChemicalConstantsPackage.from_IDs(['methane', 'ethane',
˓→'nitrogen'])

>>> kijs = IPDB.get_ip_asymmetric_matrix('ChemSep PR', constants.CASs, 'kij')

>>> kijs
[[0.0, -0.0059, 0.0289], [-0.0059, 0.0, 0.0533], [0.0289, 0.0533, 0.0]]
>>> eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.
˓→omegas, 'kijs': kijs}

>>> gas = CEOSGas(PRMIX, eos_kwargs=eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

>>> liquid = CEOSLiquid(PRMIX, eos_kwargs=eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

>>> flasher = FlashVL(constants, properties, liquid=liquid, gas=gas)

>>> zs = [0.965, 0.018, 0.017]
>>> PT = flasher.flash(T=110.0, P=1e5, zs=zs)
>>> PT.VF, PT.gas.zs, PT.liquid0.zs
(0.10365, [0.881788, 2.6758e-05, 0.11818], [0.97462, 0.02007, 0.005298])

A few more flashes with the same system to showcase the functionality of the flash interface:

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>>> flasher.flash(P=1e5, VF=1, zs=zs).T

133.6
>>> flasher.flash(T=133, VF=0, zs=zs).P
518367.4
>>> flasher.flash(P=PT.P, H=PT.H(), zs=zs).T
110.0
>>> flasher.flash(P=PT.P, S=PT.S(), zs=zs).T
110.0
>>> flasher.flash(T=PT.T, H=PT.H(), zs=zs).T
110.0
>>> flasher.flash(T=PT.T, S=PT.S(), zs=zs).T
110.0

Attributes
PT_SS_MAXITER [int] Maximum number of sequential substitution iterations to try when
converging a two-phase solution, [-]
PT_SS_TOL [float] Convergence tolerance in sequential substitution [-]
PT_SS_POLISH [bool] When set to True, flashes which are very near a vapor fraction of 0 or
1 are converged to a higher tolerance to ensure the solution is correct; without this, a flash
might converge to a vapor fraction of -1e-7 and be called single phase, but with this the
correct solution may be found to be 1e-8 and will be correctly returned as two phase.[-]
PT_SS_POLISH_VF [float] What tolerance to a vapor fraction of 0 or 1; this is an absolute
vapor fraction value, [-]
PT_SS_POLISH_MAXITER [int] Maximum number of sequential substitution iterations to
try when converging a two-phase solution that has been detected to be very sensitive, with a
vapor fraction near 0 or 1 [-]
PT_SS_POLISH_TOL [float] Convergence tolerance in sequential substitution when converg-
ing a two-phase solution that has been detected to be very sensitive, with a vapor fraction
near 0 or 1 [-]
PT_STABILITY_MAXITER [int] Maximum number of iterations to try when converging a
stability test, [-]
PT_STABILITY_XTOL [float] Convergence tolerance in the stability test [-]
DEW_BUBBLE_VF_K_COMPOSITION_INDEPENDENT_XTOL [float] Convergence
tolerance in Newton solver for bubble, dew, and vapor fraction spec flashes when both the
liquid and gas model’s K values do not dependent on composition, [-]
DEW_BUBBLE_QUASI_NEWTON_XTOL [float] Convergence tolerance in quasi-Newton
bubble and dew point flashes, [-]
DEW_BUBBLE_QUASI_NEWTON_MAXITER [int] Maximum number of iterations to use
in quasi-Newton bubble and dew point flashes, [-]
DEW_BUBBLE_NEWTON_XTOL [float] Convergence tolerance in Newton bubble and dew
point flashes, [-]
DEW_BUBBLE_NEWTON_MAXITER [int] Maximum number of iterations to use in New-
ton bubble and dew point flashes, [-]
TPV_HSGUA_BISECT_XTOL [float] Tolerance in the iteration variable when converging a
flash with one (T, P, V ) spec and one (H, S, G, U, A) spec using a bisection-type solver, [-]

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TPV_HSGUA_BISECT_YTOL [float] Absolute tolerance in the (H, S, G, U, A) spec when

converging a flash with one (T, P, V ) spec and one (H, S, G, U, A) spec using a bisection-
type solver, [-]
TPV_HSGUA_BISECT_YTOL_ONLY [bool] When True, the
TPV_HSGUA_BISECT_XTOL setting is ignored and the flash is considered converged once
TPV_HSGUA_BISECT_YTOL is satisfied, [-]
TPV_HSGUA_NEWTON_XTOL [float] Tolerance in the iteration variable when converging
a flash with one (T, P, V ) spec and one (H, S, G, U, A) spec using a full newton solver, [-]
TPV_HSGUA_NEWTON_MAXITER [float] Maximum number of iterations when converg-
ing a flash with one (T, P, V ) spec and one (H, S, G, U, A) spec using full newton solver,
[-]
TPV_HSGUA_SECANT_MAXITER [float] Maximum number of iterations when converging
a flash with one (T, P, V ) spec and one (H, S, G, U, A) spec using a secant solver, [-]
HSGUA_NEWTON_ANALYTICAL_JAC [bool] Whether or not to calculate the full newton
jacobian analytically or numerically; this would need to be set to False if the phase objects
used in the flash do not have complete analytical derivatives implemented, [-]

Vapor and Multiple Liquid Systems

class thermo.flash.FlashVLN(constants, correlations, liquids, gas, solids=None,

settings=<thermo.bulk.BulkSettings object>)
Bases: thermo.flash.flash_vl.FlashVL
Class for performing flash calculations on multiphase vapor-liquid systems. This rigorous class does not make
any assumptions and will search for up to the maximum amount of liquid phases specified by the user. Vapor
and each liquid phase do not need to use a consistent thermodynamic model.
The minimum information that is needed in addition to the Phase objects is:
• MWs
• Vapor pressure curve
• Functioning enthalpy models for each phase

Parameters
constants [ChemicalConstantsPackage object] Package of chemical constants; these are
used as boundaries at times, initial guesses other times, and in all cases these properties
are accessible as attributes of the resulting EquilibriumState object, [-]
correlations [PropertyCorrelationsPackage] Package of chemical T-dependent proper-
ties; these are used as boundaries at times, for initial guesses other times, and in all cases
these properties are accessible as attributes of the resulting EquilibriumState object, [-]
gas [Phase object] A single phase which can represent the gas phase, [-]
liquids [list[Phase]] A list of phase objects that can represent the liquid phases; if working with
a VLL system with a consistent model, specify the same liquid phase twice; the length of
this list is the maximum number of liquid phases that will be searched for, [-]
solids [list[Phase]] Not used, [-]
settings [BulkSettings object] Object containing settings for calculating bulk and transport
properties, [-]

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Notes

The algorithms in this object are mostly from [1], [2] and [3]. Sequential substitution without acceleration is
used by default to converge multiphase systems.
Additional information that can be provided in the ChemicalConstantsPackage object and
PropertyCorrelationsPackage object that may help convergence is:
• Tc, Pc, omega, Tb, and atoms
• Gas heat capacity correlations
• Liquid molar volume correlations
• Heat of vaporization correlations

References

[1], [2], [3]

Examples

A three-phase flash of butanol, water, and ethanol with the SRK EOS without BIPs:

>>> from thermo import ChemicalConstantsPackage, CEOSGas, CEOSLiquid, SRKMIX,␣

˓→FlashVLN, PropertyCorrelationsPackage, HeatCapacityGas

>>> constants = ChemicalConstantsPackage(Tcs=[563.0, 647.14, 514.0], Pcs=[4414000.0,

˓→ 22048320.0, 6137000.0], omegas=[0.59, 0.344, 0.635], MWs=[74.1216, 18.01528, 46.

˓→06844], CASs=['71-36-3', '7732-18-5', '64-17-5'])

>>> properties = PropertyCorrelationsPackage(constants=constants,

... HeatCapacityGases=[HeatCapacityGas(poly_
˓→fit=(50.0, 1000.0, [-3.787200194613107e-20, 1.7692887427654656e-16, -3.

˓→445247207129205e-13, 3.612771874320634e-10, -2.1953250181084466e-07, 7.

˓→707135849197655e-05, -0.014658388538054169, 1.5642629364740657, -7.

˓→614560475001724])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [5.

˓→543665000518528e-22, -2.403756749600872e-18, 4.2166477594350336e-15, -3.

˓→7965208514613565e-12, 1.823547122838406e-09, -4.3747690853614695e-07, 5.

˓→437938301211039e-05, -0.003220061088723078, 33.32731489750759])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [-1.

˓→162767978165682e-20, 5.4975285700787494e-17, -1.0861242757337942e-13, 1.

˓→1582703354362728e-10, -7.160627710867427e-08, 2.5392014654765875e-05, -0.

˓→004732593693568646, 0.5072291035198603, 20.037826650765965])),], )

>>> eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

>>> gas = CEOSGas(SRKMIX, eos_kwargs, HeatCapacityGases=properties.
˓→HeatCapacityGases)

>>> liq = CEOSLiquid(SRKMIX, eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

>>> flashN = FlashVLN(constants, properties, liquids=[liq, liq], gas=gas)

>>> res = flashN.flash(T=361, P=1e5, zs=[.25, 0.7, .05])
>>> res.phase_count
3

Attributes

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SS_NP_MAXITER [int] Maximum number of sequential substitution iterations to try when

converging a three or more phase solution, [-]
SS_NP_TOL [float] Convergence tolerance in sequential substitution for a three or more phase
solution [-]
SS_NP_TRIVIAL_TOL [float] Tolerance at which to quick a three-phase flash because it is
converging to the trivial solution, [-]
SS_STAB_AQUEOUS_CHECK [bool] If True, the first three-phase stability check will be on
water (if it is present) as it forms a three-phase solution more than any other component, [-]
DOUBLE_CHECK_2P [bool] This parameter should be set to True if any issues in the solution
are noticed. It can slow down two-phase solution. It ensures that all potential vapor-liquid
and liquid-liquid phase pairs are searched for stability, instead of testing first for a vapor-
liquid solution and then moving on to a three phase flash if an instability is detected, [-]

Base Flash Class

class thermo.flash.Flash
Bases: object
Base class for performing flash calculations. All Flash objects need to inherit from this, and common methods
can be added to it.

Methods

flash ([zs, T, P, VF, SF, V, H, S, G, U, A, ...]) Method to perform a flash calculation and return the
result as an EquilibriumState object.
plot_PT(zs[, Pmin, Pmax, pts, branches, ...]) Method to create a plot of the phase envelope as can
be calculated from a series of pressure & vapor frac-
tion spec flashes.
plot_Pxy(T[, pts, ignore_errors, values, show]) Method to create a Pxy plot for a binary system (hold-
ing temperature constant); the mole fraction of the
first species is varied.
plot_TP(zs[, Tmin, Tmax, pts, branches, ...]) Method to create a plot of the phase envelope as can
be calculated from a series of temperature & vapor
fraction spec flashes.
plot_Txy(P[, pts, ignore_errors, values, show]) Method to create a Txy plot for a binary system (hold-
ing pressure constant); the mole fraction of the first
species is varied.
plot_ternary([T, P, scale]) Method to create a ternary plot of the system at either
a specified temperature or pressure.
plot_xy([P, T, pts, ignore_errors, values, ...]) Method to create a xy diagram for a binary system.

flash(zs=None, T=None, P=None, VF=None, SF=None, V=None, H=None, S=None, G=None, U=None,
A=None, solution=None, hot_start=None, retry=False, dest=None, rho=None, rho_mass=None,
H_mass=None, S_mass=None, G_mass=None, U_mass=None, A_mass=None, spec_fun=None,
H_reactive=None)
Method to perform a flash calculation and return the result as an EquilibriumState object. This generic
interface allows flashes with any combination of valid specifications; if a flash is unimplemented and error
will be raised.
Parameters

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zs [list[float], optional] Mole fractions of each component, required unless there is only one
component, [-]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
VF [float, optional] Vapor fraction, [-]
SF [float, optional] Solid fraction, [-]
V [float, optional] Molar volume of the overall bulk, [m^3/mol]
H [float, optional] Molar enthalpy of the overall bulk, [J/mol]
S [float, optional] Molar entropy of the overall bulk, [J/(mol*K)]
G [float, optional] Molar Gibbs free energy of the overall bulk, [J/mol]
U [float, optional] Molar internal energy of the overall bulk, [J/mol]
A [float, optional] Molar Helmholtz energy of the overall bulk, [J/mol]
solution [str or int, optional] When multiple solutions exist, if more than one is found they
will be sorted by T (and then P) increasingly; this number will index into the multiple
solution array. Negative indexing is supported. ‘high’ is an alias for 0, and ‘low’ an alias
for -1. Setting this parameter may make a flash slower because in some cases more checks
are performed. [-]
hot_start [EquilibriumState] A previously converged flash or initial guessed state from
which the flash can begin; this parameter can save time in some cases, [-]
retry [bool] Usually for flashes like UV or PH, there are multiple sets of possible iteration
variables. For the UV case, the prefered iteration variable is P, so each iteration a PV
solve is done on the phase; but equally the flash can be done iterating on T, where a TV
solve is done on the phase each iteration. Depending on the tolerances, the flash type, the
thermodynamic consistency of the phase, and other factors, it is possible the flash can fail.
If retry is set to True, the alternate variable set will be iterated as a backup if the first flash
fails. [-]
dest [None or EquilibriumState or EquilibriumStream] What type of object the flash
result is set into; leave as None to obtain the normal EquilibriumState results, [-]
rho [float, optional] Molar density of the overall bulk; this is trivially converted to a V spec,
[mol/m^3]
rho_mass [float, optional] Mass density of the overall bulk; this is trivially converted to a
rho spec, [kg/m^3]
H_mass [float, optional] Mass enthalpy of the overall bulk; this is trivially converted to a H
spec, [J/kg]
S_mass [float, optional] Mass entropy of the overall bulk; this is trivially converted to a S
spec, [J/(kg*K)]
G_mass [float, optional] Mass Gibbs free energy of the overall bulk; this is trivially converted
to a G spec, [J/kg]
U_mass [float, optional] Mass internal energy of the overall bulk; this is trivially converted
to a U spec, [J/kg]
A_mass [float, optional] Mass Helmholtz energy of the overall bulk; this is trivially con-
verted to a A spec, [J/kg]
H_reactive [float, optional] Molar reactive enthalpy, [J/mol]

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Returns
results [EquilibriumState] Equilibrium object containing the state of the phases after the
flash calculation [-]

Notes

Warning: Not all flash specifications have a unique solution. Not all flash specifications will con-
verge, whether from a bad model, bad inputs, or simply a lack of convergence by the implemented
algorithms. You are welcome to submit these cases to the author but the library is provided AS IS, with
NO SUPPORT.

Warning: Convergence of a flash may be impaired by providing hot_start. If reliability is desired, do

not use this parameter.

Warning: The most likely thermodynamic methods to converge are thermodynamically consistent
ones. This means e.g. an ideal liquid and an ideal gas; or an equation of state for both phases. Mixing
thermodynamic models increases the possibility of multiple solutions, discontinuities, and other not-fun
issues for the algorithms.

plot_PT(zs, Pmin=None, Pmax=None, pts=50, branches=[], ignore_errors=True, values=False, show=True,

hot=False)
Method to create a plot of the phase envelope as can be calculated from a series of pressure & vapor fraction
spec flashes. By default vapor fractions of 0 and 1 are plotted; additional vapor fraction specifications can
be specified in the branches argument as a list.
Parameters
zs [list[float]] Mole fractions of the feed, [-]
Pmin [float, optional] Minimum pressure to begin the plot, [Pa]
Pmax [float, optional] Maximum pressure to end the plot, [Pa]
pts [int, optional] The number of points to calculated for each vapor fraction value, [-]
branches [list[float], optional] Extra vapor fraction values to plot, [-]
ignore_errors [bool, optional] Whether to fail on a calculation failure, or to ignore the bad
point, [-]
values [bool, optional] If True, the calculated values will be returned instead of plotted, [-]
show [bool, optional] If True, the plot will be created and displayed; if False and values is
False, the plot Figure object will be returned but not displayed; and if False and values is
False, no plot will be created or shown [-]
hot [bool, optional] Whether to restart the next flash from the previous flash or not (intended
to speed the call when True), [-]
Returns
Ps [list[float]] Pressures, [Pa]
T_dews [list[float]] Bubble point temperatures at the evaluated points, [K]

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T_bubbles [list[float]] Dew point temperatures at the evaluated points, [K]

branch_Ts [None or list[list[float]]] Temperatures which yield the equilibrium vapor frac-
tions specified; formatted as [[T1_VFx, T2_VFx, . . . Tn_VFx], . . . , [T1_VFy, T2_VFy, . . .
Tn_VFy]], [k]
plot_Pxy(T, pts=30, ignore_errors=True, values=False, show=True)
Method to create a Pxy plot for a binary system (holding temperature constant); the mole fraction of the
first species is varied.
Parameters
T [float] Temperature for the plot, [K]
pts [int, optional] The number of points to calculated for each vapor fraction value, [-]
ignore_errors [bool, optional] Whether to fail on a calculation failure, or to ignore the bad
point, [-]
values [bool, optional] If True, the calculated values will be returned instead of plotted, [-]
show [bool, optional] If True, the plot will be created and displayed; if False and values is
False, the plot Figure object will be returned but not displayed; and if False and values is
False, no plot will be created or shown [-]
Returns
fig [Figure] Plot object, [-]
z1 [list[float]] Mole fractions of the first component at each point, [-]
z2 [list[float]] Mole fractions of the second component at each point, [-]
P_dews [list[float]] Bubble point pressures at the evaluated points, [Pa]
P_bubbles [list[float]] Dew point pressures at the evaluated points, [Pa]
plot_TP(zs, Tmin=None, Tmax=None, pts=50, branches=None, ignore_errors=True, values=False,
show=True, hot=False)
Method to create a plot of the phase envelope as can be calculated from a series of temperature & vapor frac-
tion spec flashes. By default vapor fractions of 0 and 1 are plotted; additional vapor fraction specifications
can be specified in the branches argument as a list.
Parameters
zs [list[float]] Mole fractions of the feed, [-]
Tmin [float, optional] Minimum temperature to begin the plot, [K]
Tmax [float, optional] Maximum temperature to end the plot, [K]
pts [int, optional] The number of points to calculated for each vapor fraction value, [-]
branches [list[float], optional] Extra vapor fraction values to plot, [-]
ignore_errors [bool, optional] Whether to fail on a calculation failure, or to ignore the bad
point, [-]
values [bool, optional] If True, the calculated values will be returned instead of plotted, [-]
show [bool, optional] If True, the plot will be created and displayed; if False and values is
False, the plot Figure object will be returned but not displayed; and if False and values is
False, no plot will be created or shown [-]
hot [bool, optional] Whether to restart the next flash from the previous flash or not (intended
to speed the call when True), [-]

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Returns
Ts [list[float]] Temperatures, [K]
P_dews [list[float]] Bubble point pressures at the evaluated points, [Pa]
P_bubbles [list[float]] Dew point pressures at the evaluated points, [Pa]
branch_Ps [None or list[list[float]]] Pressures which yield the equilibrium vapor fractions
specified; formatted as [[P1_VFx, P2_VFx, . . . Pn_VFx], . . . , [P1_VFy, P2_VFy, . . .
Pn_VFy]], [Pa]
plot_Txy(P, pts=30, ignore_errors=True, values=False, show=True)
Method to create a Txy plot for a binary system (holding pressure constant); the mole fraction of the first
species is varied.
Parameters
P [float] Pressure for the plot, [Pa]
pts [int, optional] The number of points to calculated for each vapor fraction value, [-]
ignore_errors [bool, optional] Whether to fail on a calculation failure, or to ignore the bad
point, [-]
values [bool, optional] If True, the calculated values will be returned instead of plotted, [-]
show [bool, optional] If True, the plot will be created and displayed; if False and values is
False, the plot Figure object will be returned but not displayed; and if False and values is
False, no plot will be created or shown [-]
Returns
fig [Figure] Plot object, [-]
z1 [list[float]] Mole fractions of the first component at each point, [-]
z2 [list[float]] Mole fractions of the second component at each point, [-]
T_dews [list[float]] Bubble point temperatures at the evaluated points, [K]
T_bubbles [list[float]] Dew point temperatures at the evaluated points, [K]
plot_ternary(T=None, P=None, scale=10)
Method to create a ternary plot of the system at either a specified temperature or pressure.
Parameters
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
plot_xy(P=None, T=None, pts=30, ignore_errors=True, values=False, show=True, VF=0.0)
Method to create a xy diagram for a binary system. Either a temperature or pressure can be specified. By
default, bubble point flashes are performed; this can be varied by changing VF.
Parameters
P [float, optional] The specified pressure, [Pa]
T [float, optional] The specified temperature, [K]
pts [int, optional] The number of points in the plot [-]
ignore_errors [bool, optional] Whether to fail on a calculation failure, or to ignore the bad
point, [-]
values [bool, optional] If True, the calculated values will be returned instead of plotted, [-]

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show [bool, optional] If True, the plot will be created and displayed; if False and values is
False, the plot Figure object will be returned but not displayed; and if False and values is
False, no plot will be created or shown [-]
Returns
fig [Figure] Plot object, [-]
z1 [list[float]] Overall mole fractions of the first component at each point, [-]
z2 [list[float]] Overall mole fractions of the second component at each point, [-]
x1 [list[float]] Liquid mole fractions of component 1 at each point, [-]
y1 [list[float]] Vapor mole fractions of component 1 at each point, [-]

7.13.2 Specific Flash Algorithms

It is recommended to use the Flash classes, which are designed to have generic interfaces. The implemented specific
flash algorithms may be changed in the future, but reading their source code may be helpful for instructive purposes.

7.14 Functional Group Identification (thermo.functional_groups)

This module contains various methods for identifying functional groups in molecules. This functionality requires the
RDKit library to work.
For submitting pull requests, please use the GitHub issue tracker.

• Specific molecule matching functions

• Hydrocarbon Groups
• Oxygen Groups
• Nitrogen Groups
• Sulfur Groups
• Silicon Groups
• Boron Groups
• Phosphorus Groups
• Halogen Groups
• Organometalic Groups
• Other Groups
• Utility functions
• Functions using group identification

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7.14.1 Specific molecule matching functions

thermo.functional_groups.is_organic(mol, restrict_atoms=None, organic_smiles=frozenset({'C', 'CO',

'NC(N)=O', 'O=C(OC(=O)C(F)(F)F)C(F)(F)F'}),
inorganic_smiles=frozenset({'BrC(Br)(Br)Br', 'C#N', 'ClC(Cl)(Cl)Cl',
'FC(F)(F)F', 'IC(I)(I)I', 'O=C(Cl)Cl', 'O=C(F)F', 'O=C(O)O',
'O=C=O', 'O=C=S', 'S=C=S', '[C-]#[O+]'}))
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is organic. The definition of organic
vs. inorganic compounds is arabitrary. The rules implemented here are fairly complex.
• If a compound has an C-C bond, a C=C bond, a carbon triple bond, a carbon attatched however to a hydro-
gen, a carbon in a ring, or an amide group.
• If a compound is in the list of canonical smiles organic_smiles, either the defaults in the library or those
provided as an input to the function, the molecule is considered organic.
• If a compound is in the list of canonical smiles inorganic_smiles, either the defaults in the library or those
provided as an input to the function, the molecule is considered inorganic.
• If restrict_atoms is provided and atoms are present in the molecule that are restricted, the compound is
considered restricted.

Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
restrict_atoms [Iterable[str]] Atoms that cannot be found in an organic molecule, [-]
organic_smiles [Iterable[str]] Smiles that are hardcoded to be organic, [-]
inorganic_smiles [Iterable[str]] Smiles that are hardcoded to be inorganic, [-]
Returns
is_organic [bool] Whether or not the compound is a organic or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_organic(MolFromSmiles("CC(C)C(C)C(C)C"))
True

thermo.functional_groups.is_inorganic(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is inorganic.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_inorganic [bool] Whether or not the compound is inorganic or not, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_inorganic(MolFromSmiles("O=[Zr].Cl.Cl"))
True

7.14.2 Hydrocarbon Groups

thermo.functional_groups.is_hydrocarbon(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an hydrocarbon (molecule con-
taining hydrogen and carbon only)
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_hydrocarbon [bool] Whether or not the compound is a hydrocarbon or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_hydrocarbon(MolFromSmiles("CCC"))
True

thermo.functional_groups.is_alkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an alkane, also refered to as a
paraffin. All bonds in the molecule must be single carbon-carbon or carbon-hydrogen.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkane [bool] Whether or not the compound is an alkane or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkane(MolFromSmiles("CCC"))
True

thermo.functional_groups.is_cycloalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a cycloalkane, also refered to as
a naphthenes.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_cycloalkane [bool] Whether or not the compound is a cycloalkane or not, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_cycloalkane(MolFromSmiles('C1CCCCCCCCC1'))
True

thermo.functional_groups.is_branched_alkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a branched alkane, also refered to
as an isoparaffin. All bonds in the molecule must be single carbon-carbon or carbon-hydrogen.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_branched_alkane [bool] Whether or not the compound is a branched alkane or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_branched_alkane(MolFromSmiles("CC(C)C(C)C(C)C"))
True

thermo.functional_groups.is_alkene(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an alkene. Alkenes are also refered
to as olefins.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkene [bool] Whether or not the compound is a alkene or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkene(MolFromSmiles('C=C'))
True

thermo.functional_groups.is_alkyne(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an alkyne.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkyne [bool] Whether or not the compound is a alkyne or not, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkyne(MolFromSmiles('CC#C'))
True

thermo.functional_groups.is_aromatic(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is aromatic.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_aromatic [bool] Whether or not the compound is aromatic or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_aromatic(MolFromSmiles('CC1=CC=CC=C1C'))
True

7.14.3 Oxygen Groups

thermo.functional_groups.is_alcohol(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule any alcohol functional groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alcohol [bool] Whether or not the compound is an alcohol, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alcohol(MolFromSmiles('CCO'))
True

thermo.functional_groups.is_polyol(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a polyol (more than 1 alcohol
functional groups).
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_polyol [bool] Whether or not the compound is a polyol, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_polyol(MolFromSmiles('C(C(CO)O)O'))
True

thermo.functional_groups.is_ketone(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a ketone.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_ketone [bool] Whether or not the compound is a ketone, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_ketone(MolFromSmiles('C1CCC(=O)CC1'))
True

thermo.functional_groups.is_aldehyde(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an aldehyde.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_aldehyde [bool] Whether or not the compound is an aldehyde, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_aldehyde(MolFromSmiles('C=O'))
True

thermo.functional_groups.is_carboxylic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carboxylic acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carboxylic_acid [bool] Whether or not the compound is a carboxylic acid, [-].

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Examples

Butyric acid (butter)

>>> from rdkit.Chem import MolFromSmiles

>>> is_carboxylic_acid(MolFromSmiles('CCCC(=O)O'))
True

thermo.functional_groups.is_ether(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an ether.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_ether [bool] Whether or not the compound is an ether, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_ether(MolFromSmiles('CC(C)OC(C)C'))
True

thermo.functional_groups.is_phenol(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a phenol.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_phenol [bool] Whether or not the compound is a phenol, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_phenol(MolFromSmiles('CC(=O)NC1=CC=C(C=C1)O'))
True

thermo.functional_groups.is_ester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an ester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_ester [bool] Whether or not the compound is an ester, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_ester(MolFromSmiles('CCOC(=O)C'))
True

thermo.functional_groups.is_anhydride(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an anhydride.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_anhydride [bool] Whether or not the compound is an anhydride, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_anhydride(MolFromSmiles('C1=CC(=O)OC1=O'))
True

thermo.functional_groups.is_acyl_halide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a acyl halide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_acyl_halide [bool] Whether or not the compound is a acyl halide, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_acyl_halide(MolFromSmiles('C(CCC(=O)Cl)CC(=O)Cl'))
True

thermo.functional_groups.is_carbonate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carbonate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbonate [bool] Whether or not the compound is a carbonate, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbonate(MolFromSmiles('C(=O)(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl'))
True

thermo.functional_groups.is_carboxylate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carboxylate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carboxylate [bool] Whether or not the compound is a carboxylate, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carboxylate(MolFromSmiles('CC(=O)[O-].[Na+]'))
True

thermo.functional_groups.is_hydroperoxide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a hydroperoxide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_hydroperoxide [bool] Whether or not the compound is a hydroperoxide, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_hydroperoxide(MolFromSmiles('CC(C)(C)OO'))
True

thermo.functional_groups.is_peroxide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a peroxide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_peroxide [bool] Whether or not the compound is a peroxide, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_peroxide(MolFromSmiles('CC(C)(C)OOC(C)(C)C'))
True

thermo.functional_groups.is_orthoester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a orthoester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_orthoester [bool] Whether or not the compound is a orthoester, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_orthoester(MolFromSmiles('CCOC(C)(OCC)OCC'))
True

thermo.functional_groups.is_methylenedioxy(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a methylenedioxy.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_methylenedioxy [bool] Whether or not the compound is a methylenedioxy, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_methylenedioxy(MolFromSmiles('C1OC2=CC=CC=C2O1'))
True

thermo.functional_groups.is_orthocarbonate_ester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a orthocarbonate ester .
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_orthocarbonate_ester [bool] Whether or not the compound is a orthocarbonate ester , [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_orthocarbonate_ester (MolFromSmiles('COC(OC)(OC)OC')
True

thermo.functional_groups.is_carboxylic_anhydride(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carboxylic anhydride .
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carboxylic_anhydride [bool] Whether or not the compound is a carboxylic anhydride, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carboxylic_anhydride (MolFromSmiles('CCCC(=O)OC(=O)CCC')
True

7.14.4 Nitrogen Groups

thermo.functional_groups.is_amide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule has a amide RC(=O)NRR group.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_amide [bool] Whether or not the compound is a amide or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_amide(MolFromSmiles('CN(C)C=O'))
True

thermo.functional_groups.is_amidine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule has a amidine RC(NR)NR2 group.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_amidine [bool] Whether or not the compound is a amidine or not, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_amidine(MolFromSmiles('C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N'))
True

thermo.functional_groups.is_amine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a amine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_amine [bool] Whether or not the compound is a amine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_amine(MolFromSmiles('CN'))
True

thermo.functional_groups.is_primary_amine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a primary amine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_primary_amine [bool] Whether or not the compound is a primary amine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_primary_amine(MolFromSmiles('CN'))
True

thermo.functional_groups.is_secondary_amine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a secondary amine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_secondary_amine [bool] Whether or not the compound is a secondary amine, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_secondary_amine(MolFromSmiles('CNC'))
True

thermo.functional_groups.is_tertiary_amine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a tertiary amine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_tertiary_amine [bool] Whether or not the compound is a tertiary amine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_tertiary_amine(MolFromSmiles('CN(C)C'))
True

thermo.functional_groups.is_quat(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a quat.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_quat [bool] Whether or not the compound is a quat, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_quat(MolFromSmiles('CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]'))
True

thermo.functional_groups.is_imine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a imine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_imine [bool] Whether or not the compound is a imine, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_imine(MolFromSmiles('C1=CC=C(C=C1)C(=N)C2=CC=CC=C2'))
True

thermo.functional_groups.is_primary_ketimine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a primary ketimine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_primary_ketimine [bool] Whether or not the compound is a primary ketimine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_primary_ketimine(MolFromSmiles('C1=CC=C(C=C1)C(=N)C2=CC=CC=C2'))
True

thermo.functional_groups.is_secondary_ketimine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a secondary ketimine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_secondary_ketimine [bool] Whether or not the compound is a secondary ketimine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_secondary_ketimine(MolFromSmiles(
˓→'CC(C)CC(=NC1=CC=C(C=C1)CC2=CC=C(C=C2)N=C(C)CC(C)C)C'))

True

thermo.functional_groups.is_primary_aldimine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a primary aldimine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_primary_aldimine [bool] Whether or not the compound is a primary aldimine, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_primary_aldimine(MolFromSmiles('CC=N'))
True

thermo.functional_groups.is_secondary_aldimine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a secondary aldimine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_secondary_aldimine [bool] Whether or not the compound is a secondary aldimine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_secondary_aldimine(MolFromSmiles( 'C1=CC=C(C=C1)/C=N\\O'))
True

thermo.functional_groups.is_imide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a imide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_imide [bool] Whether or not the compound is a imide, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_imide(MolFromSmiles('C1=CC=C2C(=C1)C(=O)NC2=O'))
True

thermo.functional_groups.is_azide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a azide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_azide [bool] Whether or not the compound is a azide, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_azide(MolFromSmiles('C1=CC=C(C=C1)N=[N+]=[N-]'))
True

thermo.functional_groups.is_azo(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a azo.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_azo [bool] Whether or not the compound is a azo, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_azo(MolFromSmiles('C1=CC=C(C=C1)N=NC2=CC=CC=C2'))
True

thermo.functional_groups.is_cyanate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a cyanate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_cyanate [bool] Whether or not the compound is a cyanate, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_cyanate(MolFromSmiles('COC#N'))
True

thermo.functional_groups.is_isocyanate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a isocyanate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_isocyanate [bool] Whether or not the compound is a isocyanate, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_isocyanate(MolFromSmiles('CN=C=O'))
True

thermo.functional_groups.is_nitrate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a nitrate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_nitrate [bool] Whether or not the compound is a nitrate, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_nitrate(MolFromSmiles('CCCCCO[N+](=O)[O-]'))
True

thermo.functional_groups.is_nitrile(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a nitrile.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_nitrile [bool] Whether or not the compound is a nitrile, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_nitrile(MolFromSmiles('CC#N'))
True

thermo.functional_groups.is_isonitrile(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a isonitrile.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_isonitrile [bool] Whether or not the compound is a isonitrile, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_isonitrile(MolFromSmiles('C[N+]#[C-]'))
True

thermo.functional_groups.is_nitrite(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a nitrite.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_nitrite [bool] Whether or not the compound is a nitrite, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_nitrite(MolFromSmiles('CC(C)CCON=O'))
True

thermo.functional_groups.is_nitro(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a nitro.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_nitro [bool] Whether or not the compound is a nitro, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_nitro(MolFromSmiles('C[N+](=O)[O-]'))
True

thermo.functional_groups.is_nitroso(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a nitroso.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_nitroso [bool] Whether or not the compound is a nitroso, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_nitroso(MolFromSmiles('C1=CC=C(C=C1)N=O'))
True

thermo.functional_groups.is_oxime(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a oxime.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_oxime [bool] Whether or not the compound is a oxime, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_oxime(MolFromSmiles('CC(=NO)C'))
True

thermo.functional_groups.is_pyridyl(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a pyridyl.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_pyridyl [bool] Whether or not the compound is a pyridyl, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_pyridyl(MolFromSmiles('CN1CCC[C@H]1C1=CC=CN=C1'))
True

thermo.functional_groups.is_carbamate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carbamate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbamate [bool] Whether or not the compound is a carbamate, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbamate(MolFromSmiles('CC(C)OC(=O)NC1=CC(=CC=C1)Cl'))
True

7.14.5 Sulfur Groups

thermo.functional_groups.is_mercaptan(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule has a mercaptan R-SH group. This
is also called a thiol.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_mercaptan [bool] Whether or not the compound is a mercaptan or not, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_mercaptan(MolFromSmiles("CS"))
True

thermo.functional_groups.is_sulfide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfide. This group excludes
disulfides.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfide [bool] Whether or not the compound is a sulfide, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfide(MolFromSmiles('CSC'))
True

thermo.functional_groups.is_disulfide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a disulfide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_disulfide [bool] Whether or not the compound is a disulfide, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_disulfide(MolFromSmiles('CSSC'))
True

thermo.functional_groups.is_sulfoxide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfoxide.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfoxide [bool] Whether or not the compound is a sulfoxide, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfoxide(MolFromSmiles('CS(=O)C'))
True

thermo.functional_groups.is_sulfone(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfone.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfone [bool] Whether or not the compound is a sulfone, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfone(MolFromSmiles('CS(=O)(=O)C'))
True

thermo.functional_groups.is_sulfinic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfinic acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfinic_acid [bool] Whether or not the compound is a sulfinic acid, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfinic_acid(MolFromSmiles('O=S(O)CCN'))
True

thermo.functional_groups.is_sulfonic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfonic acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfonic_acid [bool] Whether or not the compound is a sulfonic acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfonic_acid(MolFromSmiles('OS(=O)(=O)c1ccccc1'))
True

thermo.functional_groups.is_sulfonate_ester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a sulfonate ester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_sulfonate_ester [bool] Whether or not the compound is a sulfonate ester, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_sulfonate_ester(MolFromSmiles('COS(=O)(=O)C(F)(F)F'))
True

thermo.functional_groups.is_thiocyanate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a thiocyanate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_thiocyanate [bool] Whether or not the compound is a thiocyanate, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_thiocyanate(MolFromSmiles('C1=CC=C(C=C1)SC#N'))
True

thermo.functional_groups.is_isothiocyanate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a isothiocyanate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_isothiocyanate [bool] Whether or not the compound is a isothiocyanate, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_isothiocyanate(MolFromSmiles('C=CCN=C=S'))
True

thermo.functional_groups.is_thioketone(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a thioketone.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_thioketone [bool] Whether or not the compound is a thioketone, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_thioketone(MolFromSmiles('C1=CC=C(C=C1)C(=S)C2=CC=CC=C2'))
True

thermo.functional_groups.is_thial(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a thial.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_thial [bool] Whether or not the compound is a thial, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_thial(MolFromSmiles('CC=S'))
True

thermo.functional_groups.is_carbothioic_s_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a Carbothioic S-acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbothioic_s_acid [bool] Whether or not the compound is a Carbothioic S-acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbothioic_s_acid(MolFromSmiles('C1=CC=C(C=C1)C(=O)S'))
True

thermo.functional_groups.is_carbothioic_o_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a Carbothioic S-acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbothioic_o_acid [bool] Whether or not the compound is a Carbothioic S-acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbothioic_o_acid(MolFromSmiles('OC(=S)c1ccccc1O'))
True

thermo.functional_groups.is_thiolester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a thiolester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_thiolester [bool] Whether or not the compound is a thiolester, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_thiolester(MolFromSmiles('CSC(=O)C=C'))
True

thermo.functional_groups.is_thionoester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a thionoester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_thionoester [bool] Whether or not the compound is a thionoester, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_thionoester(MolFromSmiles('CCOC(=S)S'))
True

thermo.functional_groups.is_carbodithioic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carbodithioic acid .
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbodithioic_acid [bool] Whether or not the compound is a carbodithioic acid , [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbodithioic_acid(MolFromSmiles('C1=CC=C(C=C1)C(=S)S'))
True

thermo.functional_groups.is_carbodithio(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a carbodithio.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_carbodithio [bool] Whether or not the compound is a carbodithio, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_carbodithio(MolFromSmiles('C(=S)(N)SSC(=S)N'))
True

7.14.6 Silicon Groups

thermo.functional_groups.is_siloxane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a siloxane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_siloxane [bool] Whether or not the compound is a siloxane, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_siloxane(MolFromSmiles('C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C'))
True

thermo.functional_groups.is_silyl_ether(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule any silyl ether functional groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_silyl_ether [bool] Whether or not the compound is an silyl ether, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_silyl_ether(MolFromSmiles('C[Si](C)(C)OS(=O)(=O)C(F)(F)F'))
True

7.14.7 Boron Groups

thermo.functional_groups.is_boronic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule has any boronic acid functional
groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_boronic_acid [bool] Whether or not the compound is an boronic acid, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_boronic_acid(MolFromSmiles('B(C)(O)O'))
True

thermo.functional_groups.is_boronic_ester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a boronic ester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_boronic_ester [bool] Whether or not the compound is a boronic ester, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_boronic_ester(MolFromSmiles('B(C)(OC(C)C)OC(C)C'))
True

thermo.functional_groups.is_borinic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a borinic acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_borinic_acid [bool] Whether or not the compound is a borinic acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_borinic_acid(MolFromSmiles('BO'))
True

thermo.functional_groups.is_borinic_ester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a borinic ester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_borinic_ester [bool] Whether or not the compound is a borinic ester, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_borinic_ester(MolFromSmiles('B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN'))
True

7.14.8 Phosphorus Groups

thermo.functional_groups.is_phosphine(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a phosphine.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_phosphine [bool] Whether or not the compound is a phosphine, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_phosphine(MolFromSmiles('CCCPC'))
True

thermo.functional_groups.is_phosphonic_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a phosphonic_acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_phosphonic_acid [bool] Whether or not the compound is a phosphonic_acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_phosphonic_acid(MolFromSmiles('C1=CC=C(C=C1)CP(=O)(O)O'))
True

thermo.functional_groups.is_phosphodiester(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a phosphodiester.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_phosphodiester [bool] Whether or not the compound is a phosphodiester, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_phosphodiester(MolFromSmiles('C(COP(=O)(O)OCC(C(=O)O)N)N=C(N)N'))
True

thermo.functional_groups.is_phosphate(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a phosphate.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_phosphate [bool] Whether or not the compound is a phosphate, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_phosphate(MolFromSmiles(
˓→'C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

˓→'))

True

7.14.9 Halogen Groups

thermo.functional_groups.is_haloalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a haloalkane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_haloalkane [bool] Whether or not the compound is a haloalkane, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_haloalkane(MolFromSmiles('CCCl'))
True

thermo.functional_groups.is_fluoroalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a fluoroalkane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_fluoroalkane [bool] Whether or not the compound is a fluoroalkane, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_fluoroalkane(MolFromSmiles('CF'))
True

thermo.functional_groups.is_chloroalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a chloroalkane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_chloroalkane [bool] Whether or not the compound is a chloroalkane, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_chloroalkane(MolFromSmiles('CCl'))
True

thermo.functional_groups.is_bromoalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a bromoalkane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_bromoalkane [bool] Whether or not the compound is a bromoalkane, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_bromoalkane(MolFromSmiles('CBr'))
True

thermo.functional_groups.is_iodoalkane(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is a iodoalkane.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_iodoalkane [bool] Whether or not the compound is a iodoalkane, [-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_iodoalkane(MolFromSmiles('CI'))
True

7.14.10 Organometalic Groups

thermo.functional_groups.is_alkyllithium(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule any alkyllithium functional groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkyllithium [bool] Whether or not the compound is an alkyllithium, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkyllithium(MolFromSmiles('[Li+].[CH3-]'))
True

thermo.functional_groups.is_alkylaluminium(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule any alkylaluminium functional
groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkylaluminium [bool] Whether or not the compound is an alkylaluminium, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkylaluminium(MolFromSmiles('CC[Al](CC)CC'))
True

thermo.functional_groups.is_alkylmagnesium_halide(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule any alkylmagnesium_halide func-
tional groups.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_alkylmagnesium_halide [bool] Whether or not the compound is an alkylmagnesium_halide,
[-].

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Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_alkylmagnesium_halide(MolFromSmiles('C1=CC=[C-]C=C1.[Mg+2].[Br-]'))
True

7.14.11 Other Groups

thermo.functional_groups.is_acid(mol)
Given a rdkit.Chem.rdchem.Mol object, returns whether or not the molecule is an acid.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
is_acid [bool] Whether or not the compound is a acid, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> is_acid(MolFromSmiles('CC(=O)O'))
True

7.14.12 Utility functions

thermo.functional_groups.count_ring_ring_attatchments(mol)
Given a rdkit.Chem.rdchem.Mol object, count the number of times a ring in the molecule is bonded with another
ring in the molecule.
An easy explanation is cubane - each edge of the cube is a ring uniquely bonding with another ring; so this
function returns twelve.
Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
Returns
ring_ring_attatchments [bool] The number of ring-ring bonds, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> count_ring_ring_attatchments(MolFromSmiles('C12C3C4C1C5C2C3C45'))
12

thermo.functional_groups.count_rings_attatched_to_rings(mol, allow_neighbors=True,
atom_rings=None)
Given a rdkit.Chem.rdchem.Mol object, count the number of rings in the molecule that are attatched to another
ring. if allow_neighbors is True, any bond to another atom that is part of a ring is allowed; if it is False, the rings
have to share a wall.

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Parameters
mol [rdkit.Chem.rdchem.Mol] Molecule [-]
allow_neighbors [bool] Whether or not to count neighboring rings or just ones sharing a wall,
[-]
atom_rings [rdkit.Chem.rdchem.RingInfo, optional] Internal parameter, used for performance
only
Returns
rings_attatched_to_rings [bool] The number of rings bonded to other rings, [-].

Examples

>>> from rdkit.Chem import MolFromSmiles

>>> count_rings_attatched_to_rings(MolFromSmiles('C12C3C4C1C5C2C3C45'))
6

7.14.13 Functions using group identification

thermo.functional_groups.BVirial_Tsonopoulos_extended_ab(Tc, Pc, dipole, smiles)

Calculates the of a and b parameters of the Tsonopoulos (extended) second virial coefficient prediction method.
These parameters account for polarity. This function uses rdkit to identify the component type of the molecule.
Parameters
Tc [float] Critical temperature of fluid [K]
Pc [float] Critical pressure of the fluid [Pa]
dipole [float] dipole moment, optional, [Debye]
Returns
a [float] Fit parameter matched to one of the supported chemical classes.
b [float] Fit parameter matched to one of the supported chemical classes.

Notes

To calculate a or b, the following rules are used:

For ‘simple’ or ‘normal’ fluids:

𝑎=0

𝑏=0
For ‘ketone’, ‘aldehyde’, ‘alkyl nitrile’, ‘ether’, ‘carboxylic acid’, or ‘ester’ types of chemicals:

𝑎 = −2.14 × 10−4 𝜇𝑟 − 4.308 × 10−21 (𝜇𝑟 )8

𝑏=0
For ‘alkyl halide’, ‘mercaptan’, ‘sulfide’, or ‘disulfide’ types of chemicals:

𝑎 = −2.188 × 10−4 (𝜇𝑟 )4 − 7.831 × 10−21 (𝜇𝑟 )8

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𝑏=0
For ‘alkanol’ types of chemicals (except methanol):

𝑎 = 0.0878

𝑏 = 0.00908 + 0.0006957𝜇𝑟
For methanol:

𝑎 = 0.0878

𝑏 = 0.0525
For water:

𝑎 = −0.0109

𝑏=0
If required, the form of dipole moment used in the calculation of some types of a and b values is as follows:

𝜇2 (𝑃 𝑐/101325.0)
𝜇𝑟 = 100000
𝑇 𝑐2

References

[1], [2]

7.15 Heat Capacity (thermo.heat_capacity)

This module contains implementations of TDependentProperty representing liquid, vapor, and solid heat capacity.
A variety of estimation and data methods are available as included in the chemicals library. Additionally liquid, vapor,
and solid mixture heat capacity predictor objects are implemented subclassing MixtureProperty.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Heat Capacity

• Pure Gas Heat Capacity
• Pure Solid Heat Capacity
• Mixture Liquid Heat Capacity
• Mixture Gas Heat Capacity
• Mixture Solid Heat Capacity

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7.15.1 Pure Liquid Heat Capacity

class thermo.heat_capacity.HeatCapacityLiquid(CASRN='', MW=None, similarity_variable=None,

Tc=None, omega=None, Cpgm=None,
extrapolation='linear', **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with liquid heat capacity as a function of temperature. Consists of seven coefficient-based
methods, two constant methods, one tabular source, two CSP methods based on gas heat capacity, one simple
estimator, and the external library CoolProp.
Parameters
CASRN [str, optional] The CAS number of the chemical
MW [float, optional] Molecular weight, [g/mol]
similarity_variable [float, optional] similarity variable, n_atoms/MW, [mol/g]
Tc [float, optional] Critical temperature, [K]
omega [float, optional] Acentric factor, [-]
Cpgm [float or callable, optional] Idea-gas molar heat capacity at T or callable for the same,
[J/mol/K]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.heat_capacity.Zabransky_quasi_polynomial
chemicals.heat_capacity.Zabransky_cubic
chemicals.heat_capacity.Rowlinson_Poling
chemicals.heat_capacity.Rowlinson_Bondi
chemicals.heat_capacity.Dadgostar_Shaw
chemicals.heat_capacity.Shomate

Notes

A string holding each method’s name is assigned to the following variables in this module, intended
as the most convenient way to refer to a method. To iterate over all methods, use the list stored in
heat_capacity_liquid_methods.
ZABRANSKY_SPLINE, ZABRANSKY_QUASIPOLYNOMIAL, ZABRANSKY_SPLINE_C, and
ZABRANSKY_QUASIPOLYNOMIAL_C:
Rigorous expressions developed in [1] following critical evaluation of the available data. The
spline methods use the form described in Zabransky_cubic over short ranges with varying co-
efficients to obtain a wider range. The quasi-polynomial methods use the form described in
Zabransky_quasi_polynomial, more suitable for extrapolation, and over then entire range. Re-
spectively, there is data available for 588, 146, 51, and 26 chemicals. ‘C’ denotes constant- pressure

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data available from more precise experiments. The others are heat capacity values averaged over a
temperature changed.
ZABRANSKY_SPLINE_SAT and ZABRANSKY_QUASIPOLYNOMIAL_SAT:
Rigorous expressions developed in [1] following critical evaluation of the available data. The
spline method use the form described in Zabransky_cubic over short ranges with varying co-
efficients to obtain a wider range. The quasi-polynomial method use the form described in
Zabransky_quasi_polynomial, more suitable for extrapolation, and over their entire range. Re-
spectively, there is data available for 203, and 16 chemicals. Note that these methods are for the
saturation curve!
VDI_TABULAR:
Tabular data up to the critical point available in [5]. Note that this data is along the saturation curve.
ROWLINSON_POLING:
CSP method described in Rowlinson_Poling. Requires a ideal gas heat capacity value at the same
temperature as it is to be calculated.
ROWLINSON_BONDI:
CSP method described in Rowlinson_Bondi. Requires a ideal gas heat capacity value at the same
temperature as it is to be calculated.
COOLPROP:
CoolProp external library; with select fluids from its library. Range is limited to that of the equations
of state it uses, as described in [3]. Very slow.
DADGOSTAR_SHAW:
A basic estimation method using the similarity variable concept; requires only molecular structure,
so is very convenient. See Dadgostar_Shaw for details.
POLING_CONST:
Constant values in [2] at 298.15 K; available for 245 liquids.
CRCSTD:
Constant values tabulated in [4] at 298.15 K; data is available for 433 liquids.

WEBBOOK_SHOMATE: Shomate form coefficients from [6] for ~200 compounds.

References

[1], [2], [3], [4], [5], [6]

Examples

>>> CpLiquid = HeatCapacityLiquid(CASRN='142-82-5', MW=100.2, similarity_variable=0.

˓→2295, Tc=540.2, omega=0.3457, Cpgm=165.2)

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Methods

calculate(T, method) Method to calculate heat capacity of a liquid at tem-

perature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate heat capacity of a liquid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate heat capacity, [K]
method [str] Name of the method to use
Returns
Cp [float] Heat capacity of the liquid at T, [J/mol/K]
name = 'Liquid heat capacity'
property_max = 10000.0
Maximum valid of Heat capacity; arbitrarily set. For fluids very near the critical point, this value can be
obscenely high.
property_min = 1
Allow very low heat capacities; arbitrarily set; liquid heat capacity should always be somewhat substantial.
ranked_methods = ['ZABRANSKY_SPLINE', 'ZABRANSKY_QUASIPOLYNOMIAL',
'ZABRANSKY_SPLINE_C', 'ZABRANSKY_QUASIPOLYNOMIAL_C', 'ZABRANSKY_SPLINE_SAT',
'ZABRANSKY_QUASIPOLYNOMIAL_SAT', 'WEBBOOK_SHOMATE', 'JANAF', 'VDI_TABULAR',
'COOLPROP', 'DADGOSTAR_SHAW', 'ROWLINSON_POLING', 'ROWLINSON_BONDI', 'POLING_CONST',
'CRCSTD']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods.
For the CSP method Rowlinson_Poling, the model is considered valid for all temperatures. The simple
method Dadgostar_Shaw is considered valid for all temperatures. For tabular data, extrapolation outside
of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is considered
valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'J/mol/K'

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thermo.heat_capacity.heat_capacity_liquid_methods = ['ZABRANSKY_SPLINE',
'ZABRANSKY_QUASIPOLYNOMIAL', 'ZABRANSKY_SPLINE_C', 'ZABRANSKY_QUASIPOLYNOMIAL_C',
'ZABRANSKY_SPLINE_SAT', 'ZABRANSKY_QUASIPOLYNOMIAL_SAT', 'WEBBOOK_SHOMATE',
'VDI_TABULAR', 'ROWLINSON_POLING', 'ROWLINSON_BONDI', 'COOLPROP', 'DADGOSTAR_SHAW',
'POLING_CONST', 'CRCSTD']
Holds all methods available for the HeatCapacityLiquid class, for use in iterating over them.

7.15.2 Pure Gas Heat Capacity

class thermo.heat_capacity.HeatCapacityGas(CASRN='', MW=None, similarity_variable=None,

extrapolation='linear', iscyclic_aliphatic=False, **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with gas heat capacity as a function of temperature. Consists of three coefficient-based meth-
ods, two constant methods, one tabular source, one simple estimator, one group-contribution estimator, one
component specific method, and the external library CoolProp.
Parameters
CASRN [str, optional] The CAS number of the chemical
MW [float, optional] Molecular weight, [g/mol]
similarity_variable [float, optional] similarity variable, n_atoms/MW, [mol/g]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.heat_capacity.TRCCp
chemicals.heat_capacity.Shomate
chemicals.heat_capacity.Lastovka_Shaw
chemicals.heat_capacity.Rowlinson_Poling
chemicals.heat_capacity.Rowlinson_Bondi
thermo.joback.Joback

Notes

A string holding each method’s name is assigned to the following variables in this module, intended
as the most convenient way to refer to a method. To iterate over all methods, use the list stored in
heat_capacity_gas_methods.
TRCIG: A rigorous expression derived in [1] for modeling gas heat capacity. Coefficients for 1961 chemicals
are available.
POLING_POLY: Simple polynomials in [2] not suitable for extrapolation. Data is available for 308 chemicals.

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COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [3]. The heat capacity and enthalpy are implemented analytically
and fairly fast; the entropy integral has no analytical integral and so is numerical. CoolProp’s amazing
coefficient collection is used directly in Python.
LASTOVKA_SHAW: A basic estimation method using the similarity variable concept; requires only molecu-
lar structure, so is very convenient. See Lastovka_Shaw for details.
CRCSTD: Constant values tabulated in [4] at 298.15 K; data is available for 533 gases.
POLING_CONST: Constant values in [2] at 298.15 K; available for 348 gases.
VDI_TABULAR: Tabular data up to the critical point available in [5]. Note that this data is along the saturation
curve.
WEBBOOK_SHOMATE: Shomate form coefficients from [6] for ~700 compounds.
JOBACK: An estimation method for organic substances in [7]

References

[1], [2], [3], [4], [5], [6], [7]

Examples

>>> CpGas = HeatCapacityGas(CASRN='142-82-5', MW=100.2, similarity_variable=0.2295)

>>> CpGas(700)
317.244

Methods

calculate(T, method) Method to calculate surface tension of a liquid at tem-

perature T with a given method.
test_method_validity(T, method) Method to test the validity of a specified method for
a given temperature.

calculate(T, method)
Method to calculate surface tension of a liquid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate heat capacity, [K]
method [str] Method name to use
Returns
Cp [float] Calculated heat capacity, [J/mol/K]
name = 'gas heat capacity'
property_max = 10000.0
Maximum valid of Heat capacity; arbitrarily set. For fluids very near the critical point, this value can be
obscenely high.

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property_min = 0
Heat capacities have a minimum value of 0 at 0 K.
ranked_methods = ['TRCIG', 'WEBBOOK_SHOMATE', 'JANAF', 'POLING_POLY', 'COOLPROP',
'JOBACK', 'LASTOVKA_SHAW', 'CRCSTD', 'POLING_CONST', 'VDI_TABULAR']
Default rankings of the available methods.
test_method_validity(T, method)
Method to test the validity of a specified method for a given temperature.
‘TRC’ and ‘Poling’ both have minimum and maimum temperatures. The constant temperatures in POL-
ING_CONST and CRCSTD are considered valid for 50 degrees around their specified temperatures.
Lastovka_Shaw is considered valid for the whole range of temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to determine the validity of the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a specifid method is valid
units = 'J/mol/K'
thermo.heat_capacity.heat_capacity_gas_methods = ['COOLPROP', 'TRCIG', 'WEBBOOK_SHOMATE',
'POLING_POLY', 'LASTOVKA_SHAW', 'CRCSTD', 'POLING_CONST', 'JOBACK', 'VDI_TABULAR']
Holds all methods available for the HeatCapacityGas class, for use in iterating over them.

7.15.3 Pure Solid Heat Capacity

class thermo.heat_capacity.HeatCapacitySolid(CASRN='', similarity_variable=None, MW=None,

extrapolation='linear', **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with solid heat capacity as a function of temperature. Consists of two temperature-dependent
expressions, one constant value source, and one simple estimator.
Parameters
similarity_variable [float, optional] similarity variable, n_atoms/MW, [mol/g]
MW [float, optional] Molecular weight, [g/mol]
CASRN [str, optional] The CAS number of the chemical
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.heat_capacity.Lastovka_solid
chemicals.heat_capacity.Shomate

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Notes

A string holding each method’s name is assigned to the following variables in this module, intended
as the most convenient way to refer to a method. To iterate over all methods, use the list stored in
heat_capacity_solid_methods.
PERRY151: Simple polynomials with vaious exponents selected for each expression. Coefficients are in units
of calories/mol/K. The full expression is:

𝐶𝑝 = 𝑎 + 𝑏𝑇 + 𝑐/𝑇 2 + 𝑑𝑇 2

Data is available for 284 solids, from [2].

CRCSTD: Values tabulated in [1] at 298.15 K; data is available for 529 solids.
LASTOVKA_S: A basic estimation method using the similarity variable concept; requires only molecular
structure, so is very convenient. See Lastovka_solid for details.
WEBBOOK_SHOMATE: Shomate form coefficients from [3] for ~300 compounds.

References

[1], [2], [3]

Examples

>>> CpSolid = HeatCapacitySolid(CASRN='142-82-5', MW=100.2, similarity_variable=0.

˓→2295)

>>> CpSolid(200)
131.205824

Methods

calculate(T, method) Method to calculate heat capacity of a solid at tem-

perature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate heat capacity of a solid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate heat capacity, [K]
method [str] Name of the method to use
Returns
Cp [float] Heat capacity of the solid at T, [J/mol/K]
name = 'solid heat capacity'
property_max = 10000.0
Maximum value of Heat capacity; arbitrarily set.

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property_min = 0
Heat capacities have a minimum value of 0 at 0 K.
ranked_methods = ['WEBBOOK_SHOMATE', 'JANAF', 'PERRY151', 'CRCSTD', 'LASTOVKA_S']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is set;
if it is, the extrapolation is considered valid for all temperatures. For the Lastovka_solid method, it is
considered valid under 10000K.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'J/mol/K'
thermo.heat_capacity.heat_capacity_solid_methods = ['WEBBOOK_SHOMATE', 'PERRY151',
'CRCSTD', 'LASTOVKA_S']
Holds all methods available for the HeatCapacitySolid class, for use in iterating over them.

7.15.4 Mixture Liquid Heat Capacity

class thermo.heat_capacity.HeatCapacityLiquidMixture(MWs=[], CASs=[], HeatCapacityLiquids=[])

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with liquid heat capacity of a mixture as a function of temperature, pressure, and composition.
Consists only of mole weighted averaging, and the Laliberte method for aqueous electrolyte solutions.
Parameters
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
CASs [str, optional] The CAS numbers of all species in the mixture
HeatCapacityLiquids [list[HeatCapacityLiquid], optional] HeatCapacityLiquid objects cre-
ated for all species in the mixture [-]

Notes

To iterate over all methods, use the list stored in heat_capacity_liquid_mixture_methods.

LALIBERTE: Electrolyte model equation with coefficients; see thermo.electrochem.
Laliberte_heat_capacity for more details.
LINEAR: Mixing rule described in mixing_simple.

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Methods

calculate(T, P, zs, ws, method) Method to calculate heat capacity of a liquid mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the heat capacity above.
Tmin
Minimum temperature at which no method can calculate the heat capacity under.
calculate(T, P, zs, ws, method)
Method to calculate heat capacity of a liquid mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
Cplm [float] Molar heat capacity of the liquid mixture at the given conditions, [J/mol]
name = 'Liquid heat capacity'
property_max = 10000.0
Maximum valid of Heat capacity; arbitrarily set. For fluids very near the critical point, this value can be
obscenely high.
property_min = 1
Allow very low heat capacities; arbitrarily set; liquid heat capacity should always be somewhat substantial.
ranked_methods = ['LALIBERTE', 'LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns

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validity [bool] Whether or not a specifid method is valid

units = 'J/mol'
thermo.heat_capacity.heat_capacity_liquid_mixture_methods = ['LALIBERTE', 'LINEAR']
Holds all methods available for the HeatCapacityLiquidMixture class, for use in iterating over them.

7.15.5 Mixture Gas Heat Capacity

class thermo.heat_capacity.HeatCapacityGasMixture(CASs=[], HeatCapacityGases=[], MWs=[])

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the gas heat capacity of a mixture as a function of temperature, pressure, and composition.
Consists only of mole weighted averaging.
Parameters
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
HeatCapacityGases [list[HeatCapacityGas], optional] HeatCapacityGas objects created for all
species in the mixture [-]
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]

Notes

To iterate over all methods, use the list stored in heat_capacity_gas_mixture_methods.

LINEAR: Mixing rule described in mixing_simple.

Methods

calculate(T, P, zs, ws, method) Method to calculate heat capacity of a gas mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the heat capacity above.
Tmin
Minimum temperature at which no method can calculate the heat capacity under.
calculate(T, P, zs, ws, method)
Method to calculate heat capacity of a gas mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]

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ws [list[float]] Weight fractions of all species in the mixture, [-]

method [str] Name of the method to use
Returns
Cpgm [float] Molar heat capacity of the gas mixture at the given conditions, [J/mol]
name = 'Gas heat capacity'
property_max = 10000.0
Maximum valid of Heat capacity; arbitrarily set. For fluids very near the critical point, this value can be
obscenely high.
property_min = 0
Heat capacities have a minimum value of 0 at 0 K.
ranked_methods = ['LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'J/mol'
thermo.heat_capacity.heat_capacity_gas_mixture_methods = ['LINEAR']
Holds all methods available for the HeatCapacityGasMixture class, for use in iterating over them.

7.15.6 Mixture Solid Heat Capacity

class thermo.heat_capacity.HeatCapacitySolidMixture(CASs=[], HeatCapacitySolids=[], MWs=[])

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with solid heat capacity of a mixture as a function of temperature, pressure, and composition.
Consists only of mole weighted averaging.
Parameters
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
HeatCapacitySolids [list[HeatCapacitySolid], optional] HeatCapacitySolid objects created for
all species in the mixture [-]
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]

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Notes

To iterate over all methods, use the list stored in heat_capacity_solid_mixture_methods.

LINEAR: Mixing rule described in mixing_simple.

Methods

calculate(T, P, zs, ws, method) Method to calculate heat capacity of a solid mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the heat capacity above.
Tmin
Minimum temperature at which no method can calculate the heat capacity under.
calculate(T, P, zs, ws, method)
Method to calculate heat capacity of a solid mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
Cpsm [float] Molar heat capacity of the solid mixture at the given conditions, [J/mol]
name = 'Solid heat capacity'
property_max = 10000.0
Maximum value of Heat capacity; arbitrarily set.
property_min = 0
Heat capacities have a minimum value of 0 at 0 K.
ranked_methods = ['LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]

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zs [list[float]] Mole fractions of all species in the mixture, [-]

ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'J/mol'
thermo.heat_capacity.heat_capacity_solid_mixture_methods = ['LINEAR']
Holds all methods available for the HeatCapacitySolidMixture class, for use in iterating over them.

7.16 Interfacial/Surface Tension (thermo.interface)

This module contains implementations of TDependentProperty representing liquid-air surface tension. A variety of
estimation and data methods are available as included in the chemicals library. Additionally a liquid mixture surface
tension predictor objects are implemented subclassing MixtureProperty.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Surface Tension

• Mixture Liquid Heat Capacity

7.16.1 Pure Liquid Surface Tension

class thermo.interface.SurfaceTension(MW=None, Tb=None, Tc=None, Pc=None, Vc=None, Zc=None,

omega=None, StielPolar=None, Hvap_Tb=None, CASRN='',
Vml=None, Cpl=None, extrapolation='DIPPR106_AB', **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with surface tension as a function of temperature. Consists of three coefficient-based methods
and four data sources, one source of tabular information, five corresponding-states estimators, and one substance-
specific method.
Parameters
Tb [float, optional] Boiling point, [K]
MW [float, optional] Molecular weight, [g/mol]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
Vc [float, optional] Critical volume, [m^3/mol]
Zc [float, optional] Critical compressibility
omega [float, optional] Acentric factor, [-]
StielPolar [float, optional] Stiel polar factor
Hvap_Tb [float] Mass enthalpy of vaporization at the normal boiling point [kg/m^3]
CASRN [str, optional] The CAS number of the chemical

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Vml [float or callable, optional] Liquid molar volume at a given temperature and pressure or
callable for the same, [m^3/mol]
Cpl [float or callable, optional] Molar heat capacity of the fluid at a pressure and temperature or
or callable for the same, [J/mol/K]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.interface.REFPROP_sigma
chemicals.interface.Somayajulu
chemicals.interface.Jasper
chemicals.interface.Brock_Bird
chemicals.interface.Sastri_Rao
chemicals.interface.Pitzer
chemicals.interface.Zuo_Stenby
chemicals.interface.Miqueu
chemicals.interface.Aleem
chemicals.interface.sigma_IAPWS

Notes

To iterate over all methods, use the list stored in surface_tension_methods.

*IAPWS: The IAPWS formulation for water, REFPROP_sigma
STREFPROP: The REFPROP coefficient-based method, documented in the function REFPROP_sigma for 115
fluids from [5].
SOMAYAJULU and SOMAYAJULU2: The Somayajulu coefficient-based method, documented in the func-
tion Somayajulu. Both methods have data for 64 fluids. The first data set if from [1], and the second from
[2]. The later, revised coefficients should be used prefered.
JASPER: Fit with a single temperature coefficient from Jaspen (1972) as documented in the function Jasper.
Data for 522 fluids is available, as shown in [4] but originally in [3].
BROCK_BIRD: CSP method documented in Brock_Bird. Most popular estimation method; from 1955.
SASTRI_RAO: CSP method documented in Sastri_Rao. Second most popular estimation method; from
1995.
PITZER: CSP method documented in Pitzer_sigma; from 1958.
ZUO_STENBY: CSP method documented in Zuo_Stenby; from 1997.
MIQUEU: CSP method documented in Miqueu.
ALEEM: CSP method documented in Aleem.

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VDI_TABULAR: Tabular data in [6] along the saturation curve; interpolation is as set by the user or the default.

References

[1], [2], [3], [4], [5], [6]

Methods

calculate(T, method) Method to calculate surface tension of a liquid at tem-

perature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate surface tension of a liquid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate surface tension, [K]
method [str] Name of the method to use
Returns
sigma [float] Surface tension of the liquid at T, [N/m]
name = 'Surface tension'
property_max = 4.0
Maximum valid value of surface tension. Set to roughly twice that of cobalt at its melting point.
property_min = 0
Mimimum valid value of surface tension. This occurs at the critical point exactly.
ranked_methods = ['IAPWS', 'REFPROP', 'SOMAYAJULU2', 'SOMAYAJULU', 'VDI_PPDS',
'VDI_TABULAR', 'JASPER', 'MIQUEU', 'BROCK_BIRD', 'SASTRI_RAO', 'PITZER',
'ZUO_STENBY', 'Aleem']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
CSP methods, the models are considered valid from 0 K to the critical point. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'N/m'

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thermo.interface.surface_tension_methods = ['IAPWS', 'REFPROP', 'SOMAYAJULU2',

'SOMAYAJULU', 'VDI_PPDS', 'VDI_TABULAR', 'JASPER', 'MIQUEU', 'BROCK_BIRD', 'SASTRI_RAO',
'PITZER', 'ZUO_STENBY', 'Aleem']
Holds all methods available for the SurfaceTension class, for use in iterating over them.

7.16.2 Mixture Liquid Heat Capacity

class thermo.interface.SurfaceTensionMixture(MWs=[], Tbs=[], Tcs=[], CASs=[], SurfaceTensions=[],

VolumeLiquids=[], correct_pressure_pure=False,
**kwargs)
Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with surface tension of a mixture as a function of temperature, pressure, and composition.
Consists of two mixing rules specific to surface tension, and mole weighted averaging.
Prefered method is Winterfeld_Scriven_Davis which requires mole fractions, pure component surface ten-
sions, and the molar density of each pure component. Diguilio_Teja is of similar accuracy, but requires the
surface tensions of pure components at their boiling points, as well as boiling points and critical points and mole
fractions. An ideal mixing rule based on mole fractions, LINEAR, is also available and is still relatively accurate.
Parameters
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
Tbs [list[float], optional] Boiling points of all species in the mixture, [K]
Tcs [list[float], optional] Critical temperatures of all species in the mixture, [K]
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
SurfaceTensions [list[SurfaceTension], optional] SurfaceTension objects created for all species
in the mixture [-]
VolumeLiquids [list[VolumeLiquid], optional] VolumeLiquid objects created for all species in
the mixture [-]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]
See also:

chemicals.interface.Winterfeld_Scriven_Davis
chemicals.interface.Diguilio_Teja

Notes

To iterate over all methods, use the list stored in surface_tension_mixture_methods.

WINTERFELDSCRIVENDAVIS: Mixing rule described in Winterfeld_Scriven_Davis.
DIGUILIOTEJA: Mixing rule described in Diguilio_Teja.
LINEAR: Mixing rule described in mixing_simple.

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References

[1]

Methods

calculate(T, P, zs, ws, method) Method to calculate surface tension of a liquid mix-
ture at temperature T, pressure P, mole fractions zs
and weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate surface tension of a liquid mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
sigma [float] Surface tension of the liquid at given conditions, [N/m]
name = 'Surface tension'
property_max = 4.0
Maximum valid value of surface tension. Set to roughly twice that of cobalt at its melting point.
property_min = 0
Mimimum valid value of surface tension. This occurs at the critical point exactly.
ranked_methods = ['Winterfeld, Scriven, and Davis (1978)', 'Diguilio and Teja
(1988)', 'LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]

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ws [list[float]] Weight fractions of all species in the mixture, [-]

method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'N/m'
thermo.interface.surface_tension_mixture_methods = ['Winterfeld, Scriven, and Davis
(1978)', 'Diguilio and Teja (1988)', 'LINEAR']
Holds all methods available for the SurfaceTensionMixture class, for use in iterating over them.

7.17 Interaction Parameters (thermo.interaction_parameters)

This module contains a small database of interaction parameters. Only two data sets are currently included, both from
ChemSep. If you would like to add parameters to this project please make a referenced compilation of values and
submit them on GitHub.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.
class thermo.interaction_parameters.InteractionParameterDB
Basic database framework for interaction parameters.

Methods

get_ip_asymmetric_matrix(name, CASs, ip[, Get a table of interaction parameters from a specified

T]) source for the specified parameters.
get_ip_automatic(CASs, ip_type, ip) Get an interaction parameter for the first table con-
taining the value.
get_ip_specific(name, CASs, ip) Get an interaction parameter from a table.
get_ip_symmetric_matrix(name, CASs, ip[, T]) Get a table of interaction parameters from a specified
source for the specified parameters.
get_tables_with_type(ip_type) Get a list of tables which have a type of a parameter.
has_ip_specific(name, CASs, ip) Check if a bip exists in a table.
load_json(file, name) Load a json file from disk containing interaction co-
efficients.
validate_table(name) Basic method which checks that all CAS numbers are
valid, and that all elements of the data have non-nan
values.

get_ip_asymmetric_matrix(name, CASs, ip, T=298.15)

Get a table of interaction parameters from a specified source for the specified parameters.
Parameters
name [str] Name of the data table, [-]
CASs [Iterable[str]] CAS numbers; they do not need to be sorted, [-]
ip [str] Name of the parameter to retrieve, [-]
T [float, optional] Temperature of the system, [-]
Returns

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values [list[list[float]]] Interaction parameters specified by ip, [-]

Examples

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.get_ip_symmetric_matrix(name='ChemSep NRTL', CASs=['64-17-5', '7732-18-
˓→5', '67-56-1'], ip='alphaij')

[[0.0, 0.2937, 0.3009], [0.2937, 0.0, 0.2999], [0.3009, 0.2999, 0.0]]

get_ip_automatic(CASs, ip_type, ip)

Get an interaction parameter for the first table containing the value.
Parameters
CASs [Iterable[str]] CAS numbers; they do not need to be sorted, [-]
ip_type [str] Name of the parameter type, [-]
ip [str] Name of the parameter to retrieve, [-]
Returns
value [float] Interaction parameter specified by ip, [-]

Examples

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.get_ip_automatic(CASs=['7727-37-9', '74-84-0'], ip_type='PR kij', ip=
˓→'kij')

0.0533

get_ip_specific(name, CASs, ip)

Get an interaction parameter from a table. If the specified parameter is missing, the default missing value
as defined in the data file is returned instead.
Parameters
name [str] Name of the data table, [-]
CASs [Iterable[str]] CAS numbers; they do not need to be sorted, [-]
ip [str] Name of the parameter to retrieve, [-]
Returns
value [float] Interaction parameter specified by ip, [-]

Examples

Check if nitrogen-ethane as a PR BIP:

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.get_ip_specific('ChemSep PR', ['7727-37-9', '74-84-0'], 'kij')
0.0533

get_ip_symmetric_matrix(name, CASs, ip, T=298.15)

Get a table of interaction parameters from a specified source for the specified parameters. This method
assumes symmetric parameters for speed.

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Parameters
name [str] Name of the data table, [-]
CASs [Iterable[str]] CAS numbers; they do not need to be sorted, [-]
ip [str] Name of the parameter to retrieve, [-]
T [float, optional] Temperature of the system, [-]
Returns
values [list[list[float]]] Interaction parameters specified by ip, [-]

Examples

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.get_ip_symmetric_matrix(name='ChemSep PR', CASs=['7727-37-9', '74-84-0
˓→', '74-98-6'], ip='kij')

[[0.0, 0.0533, 0.0878], [0.0533, 0.0, 0.0011], [0.0878, 0.0011, 0.0]]

get_tables_with_type(ip_type)
Get a list of tables which have a type of a parameter.
Parameters
ip_type [str] Name of the parameter type, [-]
Returns
table_names [list[str]] Interaction parameter tables including ip, [-]

Examples

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.get_tables_with_type('PR kij')
['ChemSep PR']

has_ip_specific(name, CASs, ip)

Check if a bip exists in a table.
Parameters
name [str] Name of the data table, [-]
CASs [Iterable[str]] CAS numbers; they do not need to be sorted, [-]
ip [str] Name of the parameter to retrieve, [-]
Returns
present [bool] Whether or not the data is included in the table, [-]

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Examples

Check if nitrogen-ethane as a PR BIP:

>>> from thermo.interaction_parameters import IPDB

>>> IPDB.has_ip_specific('ChemSep PR', ['7727-37-9', '74-84-0'], 'kij')
True

load_json(file, name)
Load a json file from disk containing interaction coefficients.
The format for the file is as follows:
A data key containing a dictionary with a key:
• CAS1 CAS2 [str] The CAS numbers of both components, sorted from small to high as integers; they
should have the ‘-’ symbols still in them and have a single space between them; if these are ternary
or higher parameters, follow the same format for the other CAS numbers, [-]
• values [dict[str][various]] All of the values listed in the metadata element necessary keys; they are
None if missing.
A metadata key containing:
• symmetric [bool] Whether or not the interaction coefficients are missing.
• source [str] Where the data came from.
• components [int] The number of components each interaction parameter is for; 2 for binary, 3 for
ternary, etc.
• necessary keys [list[str]] Which elements are required in the data.
• P dependent [bool] Whether or not the interaction parameters are pressure dependent.
• missing [dict[str][float]] Values which are missing are returned with these values
• type [One of ‘PR kij’, ‘SRK kij’, etc; used to group data but not] tied into anything else.
• T dependent [bool] Whether or not the data is T-dependent.

Parameters
file [str] Path to json file on disk which contains interaction coefficients, [-]
name [str] Name that the data read should be referred to by, [-]

validate_table(name)
Basic method which checks that all CAS numbers are valid, and that all elements of the data have non-nan
values. Raises an exception if any of the data is missing or is a nan value.
thermo.interaction_parameters.IPDB =
<thermo.interaction_parameters.InteractionParameterDB object>
Basic database framework for interaction parameters.
Exmple database with NRTL and PR values from ChemSep. This is lazy-loaded, access it as
thermo.interaction_parameters.IPDB.
class thermo.interaction_parameters.ScalarParameterDB
Basic database framework for scalar parameters of various thermodynamic models. The following keys are used:
Peng-Robinson
Twu Volume-translated Peng-Robinson: TwuPRL, TwuPRM, TwuPRN, TwuPRc

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Volume-translated Peng-Robinson: PRc

Peng-Robinson-Stryjek-Vera: PRSVkappa1
Peng-Robinson-Stryjek-Vera 2: PRSV2kappa1, PRSV2kappa2, PRSV2kappa3
SRK
Twu Volume-translated Peng-Robinson: TwuSRKL, TwuSRKM, TwuSRKN, TwuSRKc
Volume-translated Peng-Robinson: SRKc
Refinery Soave-Redlich-Kwong: APISRKS1, APISRKS2
MSRK: MSRKM, MSRKN, MSRKc
Predictive Soave-Redlich-Kwong: MCSRKC1, MCSRKC2, MCSRKC3
Excess Gibbs Energy Models
Regular Solution: RegularSolutionV, RegularSolutionSP

Methods

get_parameter_automatic(CAS, parameter) Get an interaction parameter for the first table con-
taining the value.
get_parameter_specific(name, CAS, parame- Get a parameter from a table.
ter)
get_parameter_vector(name, CASs, parameter) Get a list of parameters from a specified source for
the specified parameter.
get_tables_with_type(parameter) Get a list of tables which have a parameter.
has_parameter_specific(name, CAS, parame- Check if a parameter exists in a table.
ter)

load_json

SPDB
Example scalar parameters for models. This is lazy-loaded, access it as
thermo.interaction_parameters.SPDB.

7.18 Legal and Economic Chemical Data (thermo.law)

thermo.law.economic_status(CASRN, method=None, get_methods=False)

Look up the economic status of a chemical.
This API is considered experimental, and is expected to be removed in a future release in favor of a more complete
object-oriented interface.

>>> economic_status(CASRN='98-00-0')
["US public: {'Manufactured': 0.0, 'Imported': 10272.711, 'Exported': 184.127}",
˓→'10,000 - 100,000 tonnes per annum', 'OECD HPV Chemicals']

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>>> economic_status(CASRN='13775-50-3') # SODIUM SESQUISULPHATE

[]
>>> economic_status(CASRN='98-00-0', method='OECD high production volume chemicals')
'OECD HPV Chemicals'
>>> economic_status(CASRN='98-01-1', method='European Chemicals Agency Total␣
˓→Tonnage Bands')

['10,000 - 100,000 tonnes per annum']

thermo.law.legal_status(CASRN, method=None, get_methods=False, CASi=None)

Looks up the legal status of a chemical according to either a specifc method or with all methods.
Returns either the status as a string for a specified method, or the status of the chemical in all available data
sources, in the format {source: status}.
Parameters
CASRN [string] CASRN [-]
Returns
status [str or dict] Legal status information [-]
methods [list, only returned if get_methods == True] List of methods which can be used to
obtain legal status with the given inputs
Other Parameters
method [string, optional] A string for the method name to use, as defined by constants in le-
gal_status_methods
get_methods [bool, optional] If True, function will determine which methods can be used to
obtain the legal status for the desired chemical, and will return methods instead of the status
CASi [int, optional] CASRN as an integer, used internally [-]

Notes

Supported methods are:

• DSL: Canada Domestic Substance List, [1]. As extracted on Feb 11, 2015 from a html list. This list is
updated continuously, so this version will always be somewhat old. Strictly speaking, there are multiple
lists but they are all bundled together here. A chemical may be ‘Listed’, or be on the ‘Non-Domestic
Substances List (NDSL)’, or be on the list of substances with ‘Significant New Activity (SNAc)’, or be on
the DSL but with a ‘Ministerial Condition pertaining to this substance’, or have been removed from the
DSL, or have had a Ministerial prohibition for the substance.
• TSCA: USA EPA Toxic Substances Control Act Chemical Inventory, [2]. This list is as extracted on 2016-
01. It is believed this list is updated on a periodic basis (> 6 month). A chemical may simply be ‘Listed’,
or may have certain flags attached to it. All these flags are described in the dict TSCA_flags.
• EINECS: European INventory of Existing Commercial chemical Substances, [3]. As extracted from a
spreadsheet dynamically generated at [1]. This list was obtained March 2015; a more recent revision already
exists.
• NLP: No Longer Polymers, a list of chemicals with special regulatory exemptions in EINECS. Also de-
scribed at [3].
• SPIN: Substances Prepared in Nordic Countries. Also a boolean data type. Retrieved 2015-03 from [4].
Other methods which could be added are:

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• Australia: AICS Australian Inventory of Chemical Substances

• China: Inventory of Existing Chemical Substances Produced or Imported in China (IECSC)
• Europe: REACH List of Registered Substances
• India: List of Hazardous Chemicals
• Japan: ENCS: Inventory of existing and new chemical substances
• Korea: Existing Chemicals Inventory (KECI)
• Mexico: INSQ National Inventory of Chemical Substances in Mexico
• New Zealand: Inventory of Chemicals (NZIoC)
• Philippines: PICCS Philippines Inventory of Chemicals and Chemical Substances

References

[1], [2], [3], [4]

Examples

>>> legal_status('64-17-5')
{'DSL': 'LISTED', 'TSCA': 'LISTED', 'EINECS': 'LISTED', 'NLP': 'UNLISTED', 'SPIN':
˓→'LISTED'}

thermo.law.load_economic_data()

thermo.law.load_law_data()

7.19 NRTL Gibbs Excess Model (thermo.nrtl)

This module contains a class NRTL for performing activity coefficient calculations with the NRTL model. An older,
functional calculation for activity coefficients only is also present, NRTL_gammas.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• NRTL Class
• NRTL Functional Calculations
• NRTL Regression Calculations

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7.19.1 NRTL Class

class thermo.nrtl.NRTL(T, xs, tau_coeffs=None, alpha_coeffs=None, ABEFGHCD=None, tau_as=None,

tau_bs=None, tau_es=None, tau_fs=None, tau_gs=None, tau_hs=None,
alpha_cs=None, alpha_ds=None)
Bases: thermo.activity.GibbsExcess
Class for representing an a liquid with excess gibbs energy represented by the NRTL equation. This model is
capable of representing VL and LL behavior. [1] and [2] are good references on this model.
∑︀
𝑗 𝜏𝑗𝑖 𝐺𝑗𝑖 𝑥𝑗
∑︁
𝐸
𝑔 = 𝑅𝑇 𝑥𝑖 ∑︀
𝑖 𝑗 𝐺𝑗𝑖 𝑥𝑗

𝐺𝑖𝑗 = exp(−𝛼𝑖𝑗 𝜏𝑖𝑗 )

𝛼𝑖𝑗 = 𝑐𝑖𝑗 + 𝑑𝑖𝑗 𝑇

𝐵𝑖𝑗 𝐺𝑖𝑗
𝜏𝑖𝑗 = 𝐴𝑖𝑗 + + 𝐸𝑖𝑗 ln 𝑇 + 𝐹𝑖𝑗 𝑇 + 2 + 𝐻𝑖𝑗 𝑇 2
𝑇 𝑇
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
tau_coeffs [list[list[list[float]]], optional] NRTL parameters, indexed by [i][j] and then each
value is a 6 element list with parameters [a, b, e, f, g, h]; either (tau_coeffs and alpha_coeffs)
or ABEFGHCD are required, [-]
alpha_coeffs [list[list[float]], optional] NRTL alpha parameters, []
ABEFGHCD [tuple[list[list[float]], 8], optional] Contains the following. One of (tau_coeffs
and alpha_coeffs) or ABEFGHCD or some of the tau or alpha parameters are required, [-]
tau_as [list[list[float]], optional] a parameters used in calculating NRTL.taus, [-]
tau_bs [list[list[float]], optional] b parameters used in calculating NRTL.taus, [K]
tau_es [list[list[float]], optional] e parameters used in calculating NRTL.taus, [-]
tau_fs [list[list[float]], optional] f paraemeters used in calculating NRTL.taus, [1/K]
tau_gs [list[list[float]], optional] e parameters used in calculating NRTL.taus, [K^2]
tau_hs [list[list[float]], optional] f parameters used in calculating NRTL.taus, [1/K^2]
alpha_cs [list[list[float]], optional] c parameters used in calculating NRTL.alphas, [-]
alpha_ds [list[list[float]], optional] d paraemeters used in calculating NRTL.alphas, [1/K]

Notes

In addition to the methods presented here, the methods of its base class thermo.activity.GibbsExcess are
available as well.

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References

[1], [2]

Examples

The DDBST has published numerous problems showing this model a simple binary system, Example P05.01b
in [2], shows how to use parameters from the DDBST which are in units of calorie and need the gas constant as
a multiplier:

>>> from scipy.constants import calorie, R

>>> N = 2
>>> T = 70.0 + 273.15
>>> xs = [0.252, 0.748]
>>> tausA = tausE = tausF = tausG = tausH = alphaD = [[0.0]*N for i in range(N)]
>>> tausB = [[0, -121.2691/R*calorie], [1337.8574/R*calorie, 0]]
>>> alphaC = [[0, 0.2974],[.2974, 0]]
>>> ABEFGHCD = (tausA, tausB, tausE, tausF, tausG, tausH, alphaC, alphaD)
>>> GE = NRTL(T=T, xs=xs, ABEFGHCD=ABEFGHCD)
>>> GE.gammas()
[1.93605165145, 1.15366304520]
>>> GE
NRTL(T=343.15, xs=[0.252, 0.748], tau_bs=[[0, -61.0249799309399], [673.
˓→2359767282798, 0]], alpha_cs=[[0, 0.2974], [0.2974, 0]])

>>> GE.GE(), GE.dGE_dT(), GE.d2GE_dT2()

(780.053057219, 0.5743500022, -0.003584843605528)
>>> GE.HE(), GE.SE(), GE.dHE_dT(), GE.dSE_dT()
(582.964853938, -0.57435000227, 1.230139083237, 0.0035848436055)

The solution given by the DDBST has the same values [1.936, 1.154], and can be found here:
http://chemthermo.ddbst.com/Problems_Solutions/Mathcad_Files/P05.01b%20VLE%20Behavior%20of%
20Ethanol%20-%20Water%20Using%20NRTL.xps
Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

Methods

GE() Calculate and return the excess Gibbs energy of a liq-

uid phase represented by the NRTL model.
Gs() Calculates and return the G terms in the NRTL model
for a specified temperature.
alphas() Calculates and return the alpha terms in the NRTL
model for a specified temperature.
d2GE_dT2() Calculate and return the second tempreature deriva-
tive of excess Gibbs energy of a liquid phase repre-
sented by the NRTL model.
continues on next page

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Table 77 – continued from previous page

d2GE_dTdxs() Calculate and return the temperature derivative of
mole fraction derivatives of excess Gibbs energy of
a liquid represented by the NRTL model.
d2GE_dxixjs() Calculate and return the second mole fraction deriva-
tives of excess Gibbs energy of a liquid represented
by the NRTL model.
d2Gs_dT2() Calculates and return the second temperature deriva-
tive of G terms in the NRTL model for a specified
temperature.
d2taus_dT2() Calculate and return the second temperature deriva-
tive of the tau terms for the NRTL model for a spec-
ified temperature.
d3Gs_dT3() Calculates and return the third temperature derivative
of G terms in the NRTL model for a specified tem-
perature.
d3taus_dT3() Calculate and return the third temperature derivative
of the tau terms for the NRTL model for a specified
temperature.
dGE_dT() Calculate and return the first tempreature derivative
of excess Gibbs energy of a liquid phase represented
by the NRTL model.
dGE_dxs() Calculate and return the mole fraction derivatives of
excess Gibbs energy of a liquid represented by the
NRTL model.
dGs_dT() Calculates and return the first temperature derivative
of G terms in the NRTL model for a specified tem-
perature.
dtaus_dT() Calculate and return the temperature derivative of the
tau terms for the NRTL model for a specified temper-
ature.
taus() Calculate and return the tau terms for the NRTL
model for a specified temperature.
to_T_xs(T, xs) Method to construct a new NRTL instance at temper-
ature T, and mole fractions xs with the same param-
eters as the existing object.

to_T_xs(T, xs)
Method to construct a new NRTL instance at temperature T, and mole fractions xs with the same parameters
as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [NRTL] New NRTL object at the specified conditions [-]

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Notes

If the new temperature is the same temperature as the existing temperature, if the tau, Gs, or alphas terms
or their derivatives have been calculated, they will be set to the new object as well.
taus()
Calculate and return the tau terms for the NRTL model for a specified temperature.
𝐵𝑖𝑗 𝐺𝑖𝑗
𝜏𝑖𝑗 = 𝐴𝑖𝑗 + + 𝐸𝑖𝑗 ln 𝑇 + 𝐹𝑖𝑗 𝑇 + 2 + 𝐻𝑖𝑗 𝑇 2
𝑇 𝑇
Returns
taus [list[list[float]]] tau terms, asymmetric matrix [-]

Notes

These tau ij values (and the coefficients) are NOT symmetric.

dtaus_dT()
Calculate and return the temperature derivative of the tau terms for the NRTL model for a specified tem-
perature.
𝜕𝜏𝑖𝑗 𝐵𝑖𝑗 𝐸𝑖𝑗 2𝐺𝑖𝑗
=− 2 + + 𝐹𝑖𝑗 − 3 + 2𝐻𝑖𝑗 𝑇
𝜕𝑇 𝑃,𝑥𝑖 𝑇 𝑇 𝑇
Returns
dtaus_dT [list[list[float]]] First temperature derivative of tau terms, asymmetric matrix
[1/K]
d2taus_dT2()
Calculate and return the second temperature derivative of the tau terms for the NRTL model for a specified
temperature.
𝜕 2 𝜏𝑖𝑗 2𝐵𝑖𝑗 𝐸𝑖𝑗 6𝐺𝑖𝑗
2
= 3
− 2 + 4 + 2𝐻𝑖𝑗
𝜕𝑇 𝑃,𝑥𝑖 𝑇 𝑇 𝑇
Returns
d2taus_dT2 [list[list[float]]] Second temperature derivative of tau terms, asymmetric matrix
[1/K^2]
d3taus_dT3()
Calculate and return the third temperature derivative of the tau terms for the NRTL model for a specified
temperature.
𝜕 3 𝜏𝑖𝑗 6𝐵𝑖𝑗 2𝐸𝑖𝑗 24𝐺𝑖𝑗
=− 4 + 3 −
𝜕𝑇 3 𝑃,𝑥𝑖 𝑇 𝑇 𝑇5
Returns
d3taus_dT3 [list[list[float]]] Third temperature derivative of tau terms, asymmetric matrix
[1/K^3]
alphas()
Calculates and return the alpha terms in the NRTL model for a specified temperature.

𝛼𝑖𝑗 = 𝑐𝑖𝑗 + 𝑑𝑖𝑗 𝑇

Returns
alphas [list[list[float]]] alpha terms, possibly asymmetric matrix [-]

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Notes

alpha values (and therefore cij and dij are normally symmetrical; but this is not strictly required.
Some sources suggest the c term should be fit to a given system; but the d term should be fit for an entire
chemical family to avoid overfitting.
Recommended values for cij according to one source are:
0.30 Nonpolar substances with nonpolar substances; low deviation from ideality. 0.20 Hydrocarbons that
are saturated interacting with polar liquids that do not associate, or systems that for multiple liquid phases
which are immiscible 0.47 Strongly self associative systems, interacting with non-polar substances
alpha_coeffs should be a list[list[cij, dij]] so a 3d array
Gs()
Calculates and return the G terms in the NRTL model for a specified temperature.

𝐺𝑖𝑗 = exp(−𝛼𝑖𝑗 𝜏𝑖𝑗 )

Returns
Gs [list[list[float]]] G terms, asymmetric matrix [-]
dGs_dT()
Calculates and return the first temperature derivative of G terms in the NRTL model for a specified tem-
perature.
(︂ )︂
𝜕𝐺𝑖𝑗 𝑑 𝑑
= −𝛼(𝑇 ) 𝜏 (𝑇 ) − 𝜏 (𝑇 ) 𝛼(𝑇 ) 𝑒−𝛼(𝑇 )𝜏 (𝑇 )
𝜕𝑇 𝑑𝑇 𝑑𝑇

Returns
dGs_dT [list[list[float]]] Temperature derivative of G terms, asymmetric matrix [1/K]

Notes

Derived with SymPy:

>>> from sympy import *

>>> T = symbols('T')
>>> alpha, tau = symbols('alpha, tau', cls=Function)
>>> diff(exp(-alpha(T)*tau(T)), T)

d2Gs_dT2()
Calculates and return the second temperature derivative of G terms in the NRTL model for a specified
temperature.
(︃(︂ )︂2 )︃
𝜕 2 𝐺𝑖𝑗 𝑑 𝑑 𝑑2 𝑑 𝑑
= 𝛼(𝑇 ) 𝜏 (𝑇 ) + 𝜏 (𝑇 ) 𝛼(𝑇 ) − 𝛼(𝑇 ) 2 𝜏 (𝑇 ) − 2 𝛼(𝑇 ) 𝜏 (𝑇 ) 𝑒−𝛼(𝑇 )𝜏 (𝑇 )
𝜕𝑇 2 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇

Returns
d2Gs_dT2 [list[list[float]]] Second temperature derivative of G terms, asymmetric matrix
[1/K^2]

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Notes

Derived with SymPy:

>>> from sympy import *

>>> T = symbols('T')
>>> alpha, tau = symbols('alpha, tau', cls=Function)
>>> diff(exp(-alpha(T)*tau(T)), T, 2)

d3Gs_dT3()
Calculates and return the third temperature derivative of G terms in the NRTL model for a specified tem-
perature.
)︂3 (︂
𝜕 3 𝐺𝑖𝑗 𝑑2
(︂ )︂ (︂
𝑑 𝑑 𝑑 𝑑 𝑑 𝑑
= 𝛼(𝑇 ) 𝜏 (𝑇 ) + 𝜏 (𝑇 ) 𝛼(𝑇 ) + 3𝛼(𝑇 ) 𝜏 (𝑇 ) + 3𝜏 (𝑇 ) 𝛼(𝑇 ) 𝛼(𝑇 ) 2 𝜏 (𝑇 ) + 2 𝛼(𝑇 ) 𝜏 (
𝜕𝑇 3 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇 𝑑𝑇

Returns
d3Gs_dT3 [list[list[float]]] Third temperature derivative of G terms, asymmetric matrix
[1/K^3]

Notes

Derived with SymPy:

>>> from sympy import *

>>> T = symbols('T')
>>> alpha, tau = symbols('alpha, tau', cls=Function)
>>> diff(exp(-alpha(T)*tau(T)), T, 3)

GE()
Calculate and return the excess Gibbs energy of a liquid phase represented by the NRTL model.
∑︀
𝑗 𝜏𝑗𝑖 𝐺𝑗𝑖 𝑥𝑗
∑︁
𝐸
𝑔 = 𝑅𝑇 𝑥𝑖 ∑︀
𝑖 𝑗 𝐺𝑗𝑖 𝑥𝑗

Returns
GE [float] Excess Gibbs energy, [J/mol]
dGE_dT()
Calculate and return the first tempreature derivative of excess Gibbs energy of a liquid phase represented
by the NRTL model.
Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy, [J/(mol*K)]
d2GE_dT2()
Calculate and return the second tempreature derivative of excess Gibbs energy of a liquid phase represented
by the NRTL model.
Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy, [J/(mol*K^2)]

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dGE_dxs()
Calculate and return the mole fraction derivatives of excess Gibbs energy of a liquid represented by the
NRTL model.
𝜕𝑔 𝐸
𝜕𝑥𝑖
Returns
dGE_dxs [list[float]] Mole fraction derivatives of excess Gibbs energy, [J/mol]
d2GE_dxixjs()
Calculate and return the second mole fraction derivatives of excess Gibbs energy of a liquid represented by
the NRTL model.
[︃
𝜕 2 𝑔𝐸
∑︀ ∑︀ (︂ ∑︀
𝐺𝑖𝑗 𝜏𝑖𝑗 𝐺𝑗𝑖 𝜏𝑗𝑖𝑖𝑗 ( 𝑚 𝑥𝑚 𝐺𝑚𝑗 𝜏𝑚𝑗 )𝐺𝑖𝑗 ( 𝑚 𝑥𝑚 𝐺𝑚𝑖 𝜏𝑚𝑖 )𝐺𝑗𝑖 ∑︁ 2𝑥𝑘 ( 𝑚 𝑥𝑚 𝜏𝑚
= 𝑅𝑇 + ∑︀ + ∑︀ − ∑︀ − ∑︀ ∑︀
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑚 𝑥𝑚 𝐺𝑚𝑗 𝑚 𝑥𝑚 𝐺𝑚𝑖 ( 𝑚 𝑥𝑚 𝐺𝑚𝑗 )2 ( 𝑚 𝑥𝑚 𝐺𝑚𝑖 )2 ( 𝑚 𝑥𝑚
𝑘

Returns
d2GE_dxixjs [list[list[float]]] Second mole fraction derivatives of excess Gibbs energy,
[J/mol]
d2GE_dTdxs()
Calculate and return the temperature derivative of mole fraction derivatives of excess Gibbs energy of a
liquid represented by the NRTL model.
⎡ ⎛ (︃ 𝜕𝜏 𝜕𝐺 𝜕𝐺 𝜕𝐺
𝜕 2 𝑔𝐸
∑︀ ∑︀ ∑︀
∑︁ 𝑥𝑗 (𝐺𝑖𝑗 𝜕𝑇𝑖𝑗 + 𝜏𝑖𝑗 𝜕𝑇𝑖𝑗 ) 𝑥𝑗 𝐺𝑖𝑗 𝜏𝑖𝑗 ( 𝑘 𝑥𝑘 𝜕𝑇𝑘𝑗 ) 𝑥𝑗 𝜕𝑇𝑖𝑗 ( 𝑘 𝑥𝑘 𝐺𝑘𝑗 𝜏𝑘𝑗 ) 𝑥𝑗 𝐺𝑖𝑗 ( 𝑘 𝑥𝑘
= 𝑅 ⎣−𝑇 ⎝ − ∑︀ + ∑︀ + ∑︀ + ∑︀
𝜕𝑥𝑖 𝜕𝑇 𝑗 𝑘 𝑥𝑘 𝐺𝑘𝑗 ( 𝑘 𝑥𝑘 𝐺𝑘𝑗 )2 ( 𝑘 𝑥𝑘 𝐺𝑘𝑗 )2 (

Returns
d2GE_dTdxs [list[float]] Temperature derivative of mole fraction derivatives of excess
Gibbs energy, [J/(mol*K)]

7.19.2 NRTL Functional Calculations

thermo.nrtl.NRTL_gammas(xs, taus, alphas)

Calculates the activity coefficients of each species in a mixture using the Non-Random Two-Liquid (NRTL)
method, given their mole fractions, dimensionless interaction parameters, and nonrandomness constants. Those
are normally correlated with temperature in some form, and need to be calculated separately.
𝑛
∑︁ ⎛ 𝑛 ⎞
∑︁
𝑥𝑗 𝜏𝑗𝑖 𝐺𝑗𝑖 𝑥𝑚 𝜏𝑚𝑗 𝐺𝑚𝑗 ⎟
𝑛 ⎜
𝑗=1 ∑︁ 𝑥𝑗 𝐺𝑖𝑗 ⎜ 𝑚=1
⎟
ln(𝛾𝑖 ) = 𝑛 + ⎜𝜏𝑖𝑗 −
⎜ ⎟
∑︁ 𝑛
∑︁ 𝑛
∑︁ ⎟
𝑗=1
𝑥𝑘 𝐺𝑘𝑖 𝑥𝑘 𝐺𝑘𝑗 𝑥𝑘 𝐺𝑘𝑗
⎝ ⎠
𝑘=1 𝑘=1 𝑘=1

𝐺𝑖𝑗 = exp (−𝛼𝑖𝑗 𝜏𝑖𝑗 )

Parameters
xs [list[float]] Liquid mole fractions of each species, [-]
taus [list[list[float]]] Dimensionless interaction parameters of each compound with each other,
[-]
alphas [list[list[float]]] Nonrandomness constants of each compound interacting with each other,
[-]

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Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, [-]

Notes

This model needs N^2 parameters.

One common temperature dependence of the nonrandomness constants is:

𝛼𝑖𝑗 = 𝑐𝑖𝑗 + 𝑑𝑖𝑗 𝑇

Most correlations for the interaction parameters include some of the terms shown in the following form:
𝐵𝑖𝑗 𝐶𝑖𝑗
𝜏𝑖𝑗 = 𝐴𝑖𝑗 + + 2 + 𝐷𝑖𝑗 ln (𝑇 ) + 𝐸𝑖𝑗 𝑇 𝐹𝑖𝑗
𝑇 𝑇
The original form of this model used the temperature dependence of taus in the form (values can be found in the
literature, often with units of calories/mol):
𝑏𝑖𝑗
𝜏𝑖𝑗 =
𝑅𝑇
For this model to produce ideal acitivty coefficients (gammas = 1), all interaction parameters should be 0; the
value of alpha does not impact the calculation when that is the case.

References

[1], [2]

Examples

Ethanol-water example, at 343.15 K and 1 MPa:

>>> NRTL_gammas(xs=[0.252, 0.748], taus=[[0, -0.178], [1.963, 0]],

... alphas=[[0, 0.2974],[.2974, 0]])
[1.9363183763514304, 1.1537609663170014]

7.19.3 NRTL Regression Calculations

thermo.nrtl.NRTL_gammas_binaries(xs, tau12, tau21, alpha12, alpha21, gammas=None)

Calculates activity coefficients at fixed tau and alpha values for a binary system at a series of mole fractions. This
is used for regression of tau and alpha parameters. This function is highly optimized, and operates on multiple
points at a time.
[︃ (︂ )︂2 ]︃
𝐺 21 𝜏12 𝐺 12
ln 𝛾1 = 𝑥22 𝜏21 +
𝑥1 + 𝑥2 𝐺21 (𝑥2 + 𝑥1 𝐺12 )2
[︃ (︂ )︂2 ]︃
𝐺12 𝜏21 𝐺21
ln 𝛾2 = 𝑥21 𝜏12 +
𝑥2 + 𝑥1 𝐺12 (𝑥1 + 𝑥2 𝐺21 )2

𝐺𝑖𝑗 = exp(−𝛼𝑖𝑗 𝜏𝑖𝑗 )

Parameters

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xs [list[float]] Liquid mole fractions of each species in the format x0_0, x1_0, (component 1
point1, component 2 point 1), x0_1, x1_1, (component 1 point2, component 2 point 2), . . .
[-]
tau12 [float] tau parameter for 12, [-]
tau21 [float] tau parameter for 21, [-]
alpha12 [float] alpha parameter for 12, [-]
alpha21 [float] alpha parameter for 21, [-]
gammas [list[float], optional] Array to store the activity coefficient for each species in the liquid
mixture, indexed the same as xs; can be omitted or provided for slightly better performance
[-]
Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, indexed the same
as xs, [-]

Examples

>>> NRTL_gammas_binaries([.1, .9, 0.3, 0.7, .85, .15], 0.1759, 0.7991, .2, .3)
[2.121421, 1.011342, 1.52177, 1.09773, 1.016062, 1.841391]

7.20 Legacy Mixtures (thermo.mixture)

class thermo.mixture.Mixture(IDs=None, zs=None, ws=None, Vfls=None, Vfgs=None, T=None, P=None,

VF=None, H=None, Hm=None, S=None, Sm=None, pkg=None,
Vf_TP=(None, None))
Bases: object
Creates a Mixture object which contains basic information such as molecular weight and the structure of the
species, as well as thermodynamic and transport properties as a function of two of the variables temperature,
pressure, vapor fraction, enthalpy, or entropy.
The components of the mixture must be specified by specifying the names of the chemicals; the composition can
be specified by providing any one of the following parameters:
• Mass fractions ws
• Mole fractions zs
• Liquid volume fractions (based on pure component densities) Vfls
• Gas volume fractions (based on pure component densities) Vfgs
If volume fractions are provided, by default the pure component volumes are calculated at the specified T and P.
To use another reference temperature and pressure specify it as a tuple for the argument Vf_TP.
If no thermodynamic conditions are specified, or if only one of T and P are specifed without another thermody-
namic variable as well, the T and P 298.15 K and/or 101325 Pa will be set instead of the missing variables.
Parameters
IDs [list, optional] List of chemical identifiers - names, CAS numbers, SMILES or InChi strings
can all be recognized and may be mixed [-]
zs [list or dict, optional] Mole fractions of all components in the mixture [-]

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ws [list or dict, optional] Mass fractions of all components in the mixture [-]
Vfls [list or dict, optional] Volume fractions of all components as a hypothetical liquid phase
based on pure component densities [-]
Vfgs [list, or dict optional] Volume fractions of all components as a hypothetical gas phase based
on pure component densities [-]
T [float, optional] Temperature of the mixture (default 298.15 K), [K]
P [float, optional] Pressure of the mixture (default 101325 Pa) [Pa]
VF [float, optional] Vapor fraction (mole basis) of the mixture, [-]
Hm [float, optional] Molar enthalpy of the mixture, [J/mol]
H [float, optional] Mass enthalpy of the mixture, [J/kg]
Sm [float, optional] Molar entropy of the mixture, [J/mol/K]
S [float, optional] Mass entropy of the mixture, [J/kg/K]
pkg [object] The thermodynamic property package to use for flash calculations; one of the
caloric packages in thermo.property_package; defaults to the ideal model [-]
Vf_TP [tuple(2, float), optional] The (T, P) at which the volume fractions are specified to be at,
[K] and [Pa]

Notes

Warning: The Mixture class is not designed for high-performance or the ability to use different thermody-
namic models. It is especially limited in its multiphase support and the ability to solve with specifications
other than temperature and pressure. It is impossible to change constant properties such as a compound’s
critical temperature in this interface.
It is recommended to switch over to the thermo.flash interface which solves those problems and is better
positioned to grow. That interface also requires users to be responsible for their chemical constants and pure
component correlations; while default values can easily be loaded for most compounds, the user is ultimately
responsible for them.

Examples

Creating Mixture objects:

>>> Mixture(['water', 'ethanol'], Vfls=[.6, .4], T=300, P=1E5)

<Mixture, components=['water', 'ethanol'], mole fractions=[0.8299, 0.1701], T=300.
˓→00 K, P=100000 Pa>

For mixtures with large numbers of components, it may be confusing to enter the composition separate from the
names of the chemicals. For that case, the syntax using dictionaries as follows is supported with any composition
specification:

>>> comp = OrderedDict([('methane', 0.96522),

... ('nitrogen', 0.00259),
... ('carbon dioxide', 0.00596),
... ('ethane', 0.01819),
... ('propane', 0.0046),
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(continued from previous page)

... ('isobutane', 0.00098),
... ('butane', 0.00101),
... ('2-methylbutane', 0.00047),
... ('pentane', 0.00032),
... ('hexane', 0.00066)])
>>> m = Mixture(zs=comp)

Attributes
MW [float] Mole-weighted average molecular weight all chemicals in the mixture, [g/mol]
IDs [list of str] Names of all the species in the mixture as given in the input, [-]
names [list of str] Names of all the species in the mixture, [-]
CASs [list of str] CAS numbers of all species in the mixture, [-]
MWs [list of float] Molecular weights of all chemicals in the mixture, [g/mol]
Tms [list of float] Melting temperatures of all chemicals in the mixture, [K]
Tbs [list of float] Boiling temperatures of all chemicals in the mixture, [K]
Tcs [list of float] Critical temperatures of all chemicals in the mixture, [K]
Pcs [list of float] Critical pressures of all chemicals in the mixture, [Pa]
Vcs [list of float] Critical volumes of all chemicals in the mixture, [m^3/mol]
Zcs [list of float] Critical compressibilities of all chemicals in the mixture, [-]
rhocs [list of float] Critical densities of all chemicals in the mixture, [kg/m^3]
rhocms [list of float] Critical molar densities of all chemicals in the mixture, [mol/m^3]
omegas [list of float] Acentric factors of all chemicals in the mixture, [-]
StielPolars [list of float] Stiel Polar factors of all chemicals in the mixture, see chemicals.
acentric.Stiel_polar_factor for the definition, [-]
Tts [list of float] Triple temperatures of all chemicals in the mixture, [K]
Pts [list of float] Triple pressures of all chemicals in the mixture, [Pa]
Hfuss [list of float] Enthalpy of fusions of all chemicals in the mixture, [J/kg]
Hfusms [list of float] Molar enthalpy of fusions of all chemicals in the mixture, [J/mol]
Hsubs [list of float] Enthalpy of sublimations of all chemicals in the mixture, [J/kg]
Hsubms [list of float] Molar enthalpy of sublimations of all chemicals in the mixture, [J/mol]
Hfms [list of float] Molar enthalpy of formations of all chemicals in the mixture, [J/mol]
Hfs [list of float] Enthalpy of formations of all chemicals in the mixture, [J/kg]
Gfms [list of float] Molar Gibbs free energies of formation of all chemicals in the mixture,
[J/mol]
Gfs [list of float] Gibbs free energies of formation of all chemicals in the mixture, [J/kg]
Sfms [list of float] Molar entropy of formation of all chemicals in the mixture, [J/mol/K]
Sfs [list of float] Entropy of formation of all chemicals in the mixture, [J/kg/K]
S0ms [list of float] Standard absolute entropies of all chemicals in the mixture, [J/mol/K]

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S0s [list of float] Standard absolute entropies of all chemicals in the mixture, [J/kg/K]
Hcms [list of float] Molar higher heats of combustions of all chemicals in the mixture, [J/mol]
Hcs [list of float] Higher heats of combustions of all chemicals in the mixture, [J/kg]
Hcms_lower [list of float] Molar lower heats of combustions of all chemicals in the mixture,
[J/mol]
Hcs_lower [list of float] Higher lower of combustions of all chemicals in the mixture, [J/kg]
Tflashs [list of float] Flash points of all chemicals in the mixture, [K]
Tautoignitions [list of float] Autoignition points of all chemicals in the mixture, [K]
LFLs [list of float] Lower flammability limits of the gases in an atmosphere at STP, mole frac-
tions, [-]
UFLs [list of float] Upper flammability limit of the gases in an atmosphere at STP, mole frac-
tions, [-]
TWAs [list of list of tuple(quantity, unit)] Time-Weighted Average limits on worker exposure to
dangerous chemicals.
STELs [list of tuple(quantity, unit)] Short-term Exposure limits on worker exposure to danger-
ous chemicals.
Ceilings [list of tuple(quantity, unit)] Ceiling limits on worker exposure to dangerous chemicals.
Skins [list of bool] Whether or not each of the chemicals can be absorbed through the skin.
Carcinogens [list of str or dict] Carcinogen status information for each chemical in the mixture.
Chemicals [list of Chemical instances] Chemical instances used in calculating mixture proper-
ties, [-]
dipoles [list of float] Dipole moments of all chemicals in the mixture in debye, [3.33564095198e-
30 ampere*second^2]
Stockmayers [list of float] Lennard-Jones depth of potential-energy minimum over k for all
chemicals in the mixture, [K]
molecular_diameters [list of float] Lennard-Jones molecular diameters of all chemicals in the
mixture, [angstrom]
GWPs [list of float] Global warming potentials (default 100-year outlook) (impact/mass chem-
ical)/(impact/mass CO2) of all chemicals in the mixture, [-]
ODPs [list of float] Ozone Depletion potentials (impact/mass chemical)/(impact/mass CFC-11),
of all chemicals in the mixture, [-]
logPs [list of float] Octanol-water partition coefficients of all chemicals in the mixture, [-]
Psat_298s [list of float] Vapor pressure of the chemicals in the mixture at 298.15 K, [Pa]
phase_STPs [list of str] Phase of the chemicals in the mixture at 298.15 K and 101325 Pa; one
of ‘s’, ‘l’, ‘g’, or ‘l/g’.
Vml_Tbs [list of float] Molar volumes of the chemicals in the mixture as liquids at their normal
boiling points, [m^3/mol]
Vml_Tms [list of float] Molar volumes of the chemicals in the mixture as liquids at their melting
points, [m^3/mol]
Vml_STPs [list of float] Molar volume of the chemicals in the mixture as liquids at 298.15 K
and 101325 Pa, [m^3/mol]

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rhoml_STPs [list of float] Molar densities of the chemicals in the mixture as liquids at 298.15
K and 101325 Pa, [mol/m^3]
Vmg_STPs [list of float] Molar volume of the chemicals in the mixture as gases at 298.15 K
and 101325 Pa, [m^3/mol]
Vms_Tms [list of float] Molar volumes of solid phase at the melting point [m^3/mol]
rhos_Tms [list of float] Mass densities of solid phase at the melting point [kg/m^3]
Hvap_Tbms [list of float] Molar enthalpies of vaporization of the chemicals in the mixture at
their normal boiling points, [J/mol]
Hvap_Tbs [list of float] Mass enthalpies of vaporization of the chemicals in the mixture at their
normal boiling points, [J/kg]
alpha Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units
of [m^2/s].
alphag Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].
alphags Pure component thermal diffusivities of the chemicals in the mixture in the gas phase
at the current temperature and pressure, in units of [m^2/s].
alphal Thermal diffusivity of the liquid phase of the mixture if one exists at its current temper-
ature and pressure, in units of [m^2/s].
alphals Pure component thermal diffusivities of the chemicals in the mixture in the liquid
phase at the current temperature and pressure, in units of [m^2/s].
A Helmholtz energy of the mixture at its current state, in units of [J/kg].
Am Helmholtz energy of the mixture at its current state, in units of [J/mol].
atom_fractions Dictionary of atomic fractions for each atom in the mixture.
atom_fractionss List of dictionaries of atomic fractions for all chemicals in the mixture.
atomss List of dictionaries of atom counts for all chemicals in the mixture.
Bvirial Second virial coefficient of the gas phase of the mixture at its current temperature,
pressure, and composition in units of [mol/m^3].
charges Charges for all chemicals in the mixture, [faraday].
Cp Mass heat capacity of the mixture at its current phase and temperature, in units of [J/kg/K].
Cpg Gas-phase heat capacity of the mixture at its current temperature , and composition in units
of [J/kg/K].
Cpgm Gas-phase heat capacity of the mixture at its current temperature and composition, in units
of [J/mol/K].
Cpgms Gas-phase ideal gas heat capacity of the chemicals at its current temperature, in units of
[J/mol/K].
Cpgs Gas-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cpl Liquid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/kg/K].
Cplm Liquid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/mol/K].

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Cplms Liquid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/mol/K].
Cpls Liquid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cpm Molar heat capacity of the mixture at its current phase and temperature, in units of
[J/mol/K].
Cps Solid-phase heat capacity of the mixture at its current temperature and composition, in units
of [J/kg/K].
Cpsm Solid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/mol/K].
Cpsms Solid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/mol/K].
Cpss Solid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cvg Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature,
in units of [J/kg/K].
Cvgm Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature
and composition, in units of [J/mol/K].
Cvgms Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in
the mixture at its current temperature, in units of [J/mol/K].
Cvgs Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in
the mixture at its current temperature, in units of [J/kg/K].
economic_statuses List of dictionaries of the economic status for all chemicals in the mix-
ture.
eos Equation of state object held by the mixture.
formulas Chemical formulas for all chemicals in the mixture.
Hvapms Pure component enthalpies of vaporization of the chemicals in the mixture at its current
temperature, in units of [J/mol].
Hvaps Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in
units of [J/kg].
InChI_Keys InChI keys for all chemicals in the mixture.
InChIs InChI strings for all chemicals in the mixture.
isentropic_exponent Gas-phase ideal-gas isentropic exponent of the mixture at its current
temperature, [dimensionless].
isentropic_exponents Gas-phase pure component ideal-gas isentropic exponent of the
chemicals in the mixture at its current temperature, [dimensionless].
isobaric_expansion Isobaric (constant-pressure) expansion of the mixture at its current
phase, temperature, and pressure in units of [1/K].
isobaric_expansion_g Isobaric (constant-pressure) expansion of the gas phase of the mix-
ture at its current temperature and pressure, in units of [1/K].
isobaric_expansion_gs Pure component isobaric (constant-pressure) expansions of the
chemicals in the mixture in the gas phase at its current temperature and pressure, in units
of [1/K].

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isobaric_expansion_l Isobaric (constant-pressure) expansion of the liquid phase of the mix-

ture at its current temperature and pressure, in units of [1/K].
isobaric_expansion_ls Pure component isobaric (constant-pressure) expansions of the
chemicals in the mixture in the liquid phase at its current temperature and pressure, in units
of [1/K].
IUPAC_names IUPAC names for all chemicals in the mixture.
JT Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in
units of [K/Pa].
JTg Joule Thomson coefficient of the gas phase of the mixture if one exists at its current tem-
perature and pressure, in units of [K/Pa].
JTgs Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas
phase at its current temperature and pressure, in units of [K/Pa].
JTl Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current
temperature and pressure, in units of [K/Pa].
JTls Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid
phase at its current temperature and pressure, in units of [K/Pa].
k Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of
[W/m/K].
kg Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and
composition in units of [Pa*s].
kgs Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its
current temperature and pressure, in units of [W/m/K].
kl Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure,
and composition in units of [Pa*s].
kls Pure component thermal conductivities of the chemicals in the mixture in the liquid phase
at its current temperature and pressure, in units of [W/m/K].
legal_statuses List of dictionaries of the legal status for all chemicals in the mixture.
mass_fractions Dictionary of mass fractions for each atom in the mixture.
mass_fractionss List of dictionaries of mass fractions for all chemicals in the mixture.
mu Viscosity of the mixture at its current phase, temperature, and pressure in units of [Pa*s].
mug Viscosity of the mixture in the gas phase at its current temperature, pressure, and composi-
tion in units of [Pa*s].
mugs Pure component viscosities of the chemicals in the mixture in the gas phase at its current
temperature and pressure, in units of [Pa*s].
mul Viscosity of the mixture in the liquid phase at its current temperature, pressure, and com-
position in units of [Pa*s].
muls Pure component viscosities of the chemicals in the mixture in the liquid phase at its current
temperature and pressure, in units of [Pa*s].
nu Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units
of [m^2/s].
nug Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].

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nugs Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at
its current temperature and pressure, in units of [m^2/s].
nul Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].
nuls Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture
at its current temperature and pressure, in units of [m^2/s].
permittivites Pure component relative permittivities of the chemicals in the mixture at its
current temperature, [dimensionless].
Pr Prandtl number of the mixture at its current temperature, pressure, and phase; [dimension-
less].
Prg Prandtl number of the gas phase of the mixture if one exists at its current temperature and
pressure, [dimensionless].
Prgs Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its
current temperature and pressure, [dimensionless].
Prl Prandtl number of the liquid phase of the mixture if one exists at its current temperature
and pressure, [dimensionless].
Prls Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its
current temperature and pressure, [dimensionless].
Psats Pure component vapor pressures of the chemicals in the mixture at its current tempera-
ture, in units of [Pa].
PSRK_groups List of dictionaries of PSRK subgroup: count groups for each chemical in the
mixture.
PubChems PubChem Component ID numbers for all chemicals in the mixture.
rho Mass density of the mixture at its current phase and temperature and pressure, in units of
[kg/m^3].
rhog Gas-phase mass density of the mixture at its current temperature, pressure, and composi-
tion in units of [kg/m^3].
rhogm Molar density of the mixture in the gas phase at the current temperature, pressure, and
composition in units of [mol/m^3].
rhogms Pure component molar densities of the chemicals in the gas phase at the current tem-
perature and pressure, in units of [mol/m^3].
rhogm_STP Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the
current composition, in units of [mol/m^3].
rhogs Pure-component gas-phase mass densities of the chemicals in the mixture at its current
temperature and pressure, in units of [kg/m^3].
rhog_STP Gas-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the current
composition in units of [kg/m^3].
rhol Liquid-phase mass density of the mixture at its current temperature, pressure, and com-
position in units of [kg/m^3].
rholm Molar density of the mixture in the liquid phase at the current temperature, pressure, and
composition in units of [mol/m^3].
rholms Pure component molar densities of the chemicals in the mixture in the liquid phase at
the current temperature and pressure, in units of [mol/m^3].

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rholm_STP Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and
the current composition, in units of [mol/m^3].
rhols Pure-component liquid-phase mass density of the chemicals in the mixture at its current
temperature and pressure, in units of [kg/m^3].
rhol_STP Liquid-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the
current composition in units of [kg/m^3].
rhom Molar density of the mixture at its current phase and temperature and pressure, in units of
[mol/m^3].
rhosms Pure component molar densities of the chemicals in the solid phase at the current tem-
perature and pressure, in units of [mol/m^3].
rhoss Pure component solid-phase mass density of the chemicals in the mixture at its current
temperature, in units of [kg/m^3].
ringss List of ring counts for all chemicals in the mixture.
sigma Surface tension of the mixture at its current temperature and composition, in units of
[N/m].
sigmas Pure component surface tensions of the chemicals in the mixture at its current temper-
ature, in units of [N/m].
smiless SMILES strings for all chemicals in the mixture.
solubility_parameters Pure component solubility parameters of the chemicals in the mix-
ture at its current temperature and pressure, in units of [Pa^0.5].
synonymss Lists of synonyms for all chemicals in the mixture.
U Internal energy of the mixture at its current state, in units of [J/kg].
Um Internal energy of the mixture at its current state, in units of [J/mol].
UNIFAC_Dortmund_groups List of dictionaries of Dortmund UNIFAC subgroup: count groups
for each chemcial in the mixture.
UNIFAC_groups List of dictionaries of UNIFAC subgroup: count groups for each chemical in
the mixture.
Vm Molar volume of the mixture at its current phase and temperature and pressure, in units of
[m^3/mol].
Vmg Gas-phase molar volume of the mixture at its current temperature, pressure, and composi-
tion in units of [m^3/mol].
Vmgs Pure component gas-phase molar volumes of the chemicals in the mixture at its current
temperature and pressure, in units of [m^3/mol].
Vmg_STP Gas-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current
composition in units of [m^3/mol].
Vml Liquid-phase molar volume of the mixture at its current temperature, pressure, and compo-
sition in units of [m^3/mol].
Vmls Pure component liquid-phase molar volumes of the chemicals in the mixture at its current
temperature and pressure, in units of [m^3/mol].
Vml_STP Liquid-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the cur-
rent composition in units of [m^3/mol].

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Vmss Pure component solid-phase molar volumes of the chemicals in the mixture at its current
temperature, in units of [m^3/mol].
Z Compressibility factor of the mixture at its current phase and temperature and pressure, [di-
mensionless].
Zg Compressibility factor of the mixture in the gas phase at the current temperature, pressure,
and composition, [dimensionless].
Zgs Pure component compressibility factors of the chemicals in the mixture in the gas phase at
the current temperature and pressure, [dimensionless].
Zg_STP Gas-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the
current composition, [dimensionless].
Zl Compressibility factor of the mixture in the liquid phase at the current temperature, pressure,
and composition, [dimensionless].
Zls Pure component compressibility factors of the chemicals in the liquid phase at the current
temperature and pressure, [dimensionless].
Zl_STP Liquid-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and
the current composition, [dimensionless].
Zss Pure component compressibility factors of the chemicals in the mixture in the solid phase
at the current temperature and pressure, [dimensionless].

Methods

Hc_volumetric_g([T, P]) Standard higher molar heat of combustion of the mix-

ture, in units of [J/m^3] at the specified T and P in the
gas phase.
Hc_volumetric_g_lower([T, P]) Standard lower molar heat of combustion of the mix-
ture, in units of [J/m^3] at the specified T and P in
the gas phase.
Vfgs([T, P]) Volume fractions of all species in a hypothetical pure-
gas phase at the current or specified temperature and
pressure.
Vfls([T, P]) Volume fractions of all species in a hypothetical pure-
liquid phase at the current or specified temperature
and pressure.
draw_2d([Hs]) Interface for drawing a 2D image of all the molecules
in the mixture.
set_chemical_TP([T, P]) Basic method to change all chemical instances to be
at the T and P specified.
set_chemical_constants() Basic method which retrieves and sets constants of
chemicals to be accessible as lists from a Mixture ob-
ject.

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Bond
Capillary
Grashof
Jakob
Peclet_heat
Reynolds
Weber
compound_index
eos_pures
flash_caloric
properties
set_Chemical_property_objects
set_TP_sources
set_constant_sources
set_constants
set_eos
set_property_package

property A
Helmholtz energy of the mixture at its current state, in units of [J/kg].
This property requires that the property package of the mixture found a solution to the given state variables.
It also depends on the molar volume of the mixture at its current conditions.
property API
API gravity of the hypothetical liquid phase of the mixture, [degrees]. The reference condition is water at
15.6 °C (60 °F) and 1 atm (rho=999.016 kg/m^3, standardized).

Examples

>>> Mixture(['hexane', 'decane'], ws=[0.5, 0.5]).API

71.34707841728181

property Am
Helmholtz energy of the mixture at its current state, in units of [J/mol].
This property requires that the property package of the mixture found a solution to the given state variables.
It also depends on the molar volume of the mixture at its current conditions.
Bond(L=None)

property Bvirial
Second virial coefficient of the gas phase of the mixture at its current temperature, pressure, and composition
in units of [mol/m^3].
This property uses the object-oriented interface thermo.volume.VolumeGasMixture, converting its re-
sult with thermo.utils.B_from_Z.

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Examples

>>> Mixture(['hexane'], ws=[1], T=300, P=1E5).Bvirial

-0.001486976173801296

Capillary(V=None)

property Cp
Mass heat capacity of the mixture at its current phase and temperature, in units of [J/kg/K].

Examples

>>> w = Mixture(['water'], ws=[1])

>>> w.Cp, w.phase
(4180.597021827336, 'l')
>>> Pd = Mixture(['palladium'], ws=[1])
>>> Pd.Cp, Pd.phase
(234.26767209171211, 's')

property Cpg
Gas-phase heat capacity of the mixture at its current temperature , and composition in units of [J/kg/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacityGasMixture; each Mixture instance creates one to actually perform the calculations. Note
that that interface provides output in molar units.

Examples

>>> Mixture(['oxygen', 'nitrogen'], ws=[.4, .6], T=350, P=1E6).Cpg

995.8911053614883

property Cpgm
Gas-phase heat capacity of the mixture at its current temperature and composition, in units of [J/mol/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacityGasMixture; each Mixture instance creates one to actually perform the calculations.

Examples

>>> Mixture(['oxygen', 'nitrogen'], ws=[.4, .6], T=350, P=1E6).Cpgm

29.361044582498046

property Cpgms
Gas-phase ideal gas heat capacity of the chemicals at its current temperature, in units of [J/mol/K].

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpgms

[89.55804092586159, 111.70390334788907]

property Cpgs
Gas-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units
of [J/kg/K].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpgs

[1146.5360555565146, 1212.3488046342566]

property Cpl
Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of [J/kg/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacityLiquidMixture; each Mixture instance creates one to actually perform the calculations.
Note that that interface provides output in molar units.

Examples

>>> Mixture(['water', 'sodium chloride'], ws=[.9, .1], T=301.5).Cpl

3735.4604049449786

property Cplm
Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of [J/mol/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacityLiquidMixture; each Mixture instance creates one to actually perform the calculations.

Examples

>>> Mixture(['toluene', 'decane'], ws=[.9, .1], T=300).Cplm

168.29127923518843

property Cplms
Liquid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in
units of [J/mol/K].

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cplms

[140.9113971170526, 163.62584810669068]

property Cpls
Liquid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in
units of [J/kg/K].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpls

[1803.9697581961016, 1775.869915141704]

property Cpm
Molar heat capacity of the mixture at its current phase and temperature, in units of [J/mol/K]. Available
only if single phase.

Examples

>>> Mixture(['ethylbenzene'], ws=[1], T=550, P=3E6).Cpm

294.18449553310046

property Cps
Solid-phase heat capacity of the mixture at its current temperature and composition, in units of [J/kg/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacitySolidMixture; each Mixture instance creates one to actually perform the calculations.
Note that that interface provides output in molar units.

Examples

>>> Mixture(['silver', 'platinum'], ws=[0.95, 0.05]).Cps

229.55166388430328

property Cpsm
Solid-phase heat capacity of the mixture at its current temperature and composition, in units of [J/mol/K].
For calculation of this property at other temperatures or compositions, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.heat_capacity.
HeatCapacitySolidMixture; each Mixture instance creates one to actually perform the calculations.

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Examples

>>> Mixture(['silver', 'platinum'], ws=[0.95, 0.05]).Cpsm

25.32745796347474

property Cpsms
Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in
units of [J/mol/K].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpsms

[109.77384365511931, 135.22614707678474]

property Cpss
Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in
units of [J/kg/K].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpss

[1405.341925822248, 1467.6412627521154]

property Cvg
Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature, in units of
[J/kg/K]. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an
equation of state.

Examples

>>> Mixture(['water'], ws=[1], T=520).Cvg

1506.1471795798861

property Cvgm
Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature and composition,
in units of [J/mol/K]. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation
from an equation of state.

Examples

>>> Mixture(['water'], ws=[1], T=520).Cvgm

27.13366316134193

property Cvgms
Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its
current temperature, in units of [J/mol/K]. Subtracts R from the ideal-gas heat capacities; does not include
pressure-compensation from an equation of state.

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgms

[81.2435811258616, 103.38944354788907]

property Cvgs
Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its
current temperature, in units of [J/kg/K]. Subtracts R from the ideal-gas heat capacity; does not include
pressure-compensation from an equation of state.

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgs

[1040.093040003431, 1122.1100117398266]

Grashof(Tw=None, L=None)

H = None
property Hc
Standard higher heat of combustion of the mixture, in units of [J/kg].
This property depends on the bulk composition only.
property Hc_lower
Standard lower heat of combustion of the mixture, in units of [J/kg].
This property depends on the bulk composition only.
Hc_volumetric_g(T=288.7055555555555, P=101325.0)
Standard higher molar heat of combustion of the mixture, in units of [J/m^3] at the specified T and P in the
gas phase.
This property depends on the bulk composition only.
Parameters
T [float, optional] Reference temperature, [K]
P [float, optional] Reference pressure, [Pa]
Returns
Hc_volumetric_g [float, optional] Higher heat of combustion on a volumetric basis, [J/m^3]
Hc_volumetric_g_lower(T=288.7055555555555, P=101325.0)
Standard lower molar heat of combustion of the mixture, in units of [J/m^3] at the specified T and P in the
gas phase.
This property depends on the bulk composition only.
Parameters
T [float, optional] Reference temperature, [K]
P [float, optional] Reference pressure, [Pa]
Returns
Hc_volumetric_g [float, optional] Lower heat of combustion on a volumetric basis, [J/m^3]

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property Hcm
Standard higher molar heat of combustion of the mixture, in units of [J/mol].
This property depends on the bulk composition only.
property Hcm_lower
Standard lower molar heat of combustion of the mixture, in units of [J/mol].
This property depends on the bulk composition only.
Hm = None
property Hvapms
Pure component enthalpies of vaporization of the chemicals in the mixture at its current temperature, in
units of [J/mol].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Hvapms

[32639.806783391632, 36851.7902195611]

property Hvaps
Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in units of [J/kg].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Hvaps

[417859.9144942896, 399961.16950519773]

property IUPAC_names
IUPAC names for all chemicals in the mixture.

Examples

>>> Mixture(['1-hexene', '1-nonene'], zs=[.7, .3]).IUPAC_names

['hex-1-ene', 'non-1-ene']

property InChI_Keys
InChI keys for all chemicals in the mixture.

Examples

>>> Mixture(['1-nonene'], zs=[1]).InChI_Keys

['JRZJOMJEPLMPRA-UHFFFAOYSA-N']

property InChIs
InChI strings for all chemicals in the mixture.

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Examples

>>> Mixture(['methane', 'ethane', 'propane', 'butane'],

... zs=[0.25, 0.25, 0.25, 0.25]).InChIs
['CH4/h1H4', 'C2H6/c1-2/h1-2H3', 'C3H8/c1-3-2/h3H2,1-2H3', 'C4H10/c1-3-4-2/h3-
˓→4H2,1-2H3']

property JT
Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in units of [K/Pa].
Available only if single phase.
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

Examples

>>> Mixture(['water'], ws=[1]).JT

-2.2150394958666412e-07

property JTg
Joule Thomson coefficient of the gas phase of the mixture if one exists at its current temperature and pres-
sure, in units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

Examples

>>> Mixture(['dodecane'], ws=[1], T=400, P=1000).JTg

5.4089897835384913e-05

property JTgs
Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas phase at its current
temperature and pressure, in units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTgs

[6.0940046688790938e-05, 4.1290005523287549e-05]

property JTl
Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current temperature and
pressure, in units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

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Examples

>>> Mixture(['dodecane'], ws=[1], T=400).JTl

-3.193910574559279e-07

property JTls
Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid phase at its current
temperature and pressure, in units of [K/Pa].
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTls

[-3.8633730709853161e-07, -3.464395792560331e-07]

Jakob(Tw=None)

property PSRK_groups
List of dictionaries of PSRK subgroup: count groups for each chemical in the mixture. Uses the PSRK
subgroups, as determined by DDBST’s online service.

Examples

>>> Mixture(['1-pentanol', 'decane'], ws=[0.5, 0.5]).PSRK_groups

[{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

P_default = 101325.0
property Parachor
Parachor of the mixture at its current temperature and pressure, in units of [N^0.25*m^2.75/mol].
𝜎 0.25 𝑀 𝑊
𝑃 =
𝜌𝐿 − 𝜌𝑉
Calculated based on surface tension, density of the liquid and gas phase, and molecular weight. For uses
of this property, see thermo.utils.Parachor.

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Parachor

4.233407085050756e-05

property Parachors
Pure component Parachor parameters of the chemicals in the mixture at its current temperature and pressure,
in units of [N^0.25*m^2.75/mol].
𝜎 0.25 𝑀 𝑊
𝑃 =
𝜌𝐿 − 𝜌𝑉
Calculated based on surface tension, density of the liquid and gas phase, and molecular weight. For uses
of this property, see thermo.utils.Parachor.

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Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Parachors

[3.6795616000855504e-05, 4.82947303150274e-05]

property Pbubble
Bubble point pressure of the mixture at its current temperature and composition, in units of [Pa].
This property requires that the property package of the mixture found a solution to the given state variables.
property Pdew
Dew point pressure of the mixture at its current temperature and composition, in units of [Pa].
This property requires that the property package of the mixture found a solution to the given state variables.
Peclet_heat(V=None, D=None)

property Pr
Prandtl number of the mixture at its current temperature, pressure, and phase; [dimensionless]. Available
only if single phase.

𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

Examples

>>> Mixture(['acetone'], ws=[1]).Pr

4.183039103542711

property Prg
Prandtl number of the gas phase of the mixture if one exists at its current temperature and pressure, [di-
mensionless].
𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

Examples

>>> Mixture(['NH3'], ws=[1]).Prg

0.8472637319330079

property Prgs
Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its current temperature
and pressure, [dimensionless].

𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

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Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Prgs

[0.7810364900059606, 0.784358381123896]

property Prl
Prandtl number of the liquid phase of the mixture if one exists at its current temperature and pressure,
[dimensionless].
𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

Examples

>>> Mixture(['nitrogen'], ws=[1], T=70).Prl

2.782821450148889

property Prls
Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its current temper-
ature and pressure, [dimensionless].

𝐶𝑝 𝜇
𝑃𝑟 =
𝑘

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Prls

[6.13542244155373, 5.034355147908088]

property Psats
Pure component vapor pressures of the chemicals in the mixture at its current temperature, in units of [Pa].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Psats

[32029.25774454549, 10724.419010511821]

property PubChems
PubChem Component ID numbers for all chemicals in the mixture.

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5]).PubChems

[241, 1140]

property R_specific
Specific gas constant of the mixture, in units of [J/kg/K].

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Examples

>>> Mixture(['N2', 'O2'], zs=[0.79, .21]).R_specific

288.1928437986195

Reynolds(V=None, D=None)

property SG
Specific gravity of the mixture, [dimensionless].
For gas-phase conditions, this is calculated at 15.6 °C (60 °F) and 1 atm for the mixture and the reference
fluid, air. For liquid and solid phase conditions, this is calculated based on a reference fluid of water at 4°C
at 1 atm, but the with the liquid or solid mixture’s density at the currently specified conditions.

Examples

>>> Mixture('MTBE').SG
0.7428160596603596

property SGg
Specific gravity of a hypothetical gas phase of the mixture, . [dimensionless]. The reference condition is air
at 15.6 °C (60 °F) and 1 atm (rho=1.223 kg/m^3). The definition for gases uses the compressibility factor
of the reference gas and the mixture both at the reference conditions, not the conditions of the mixture.

Examples

>>> Mixture('argon').SGg
1.3800407778218216

property SGl
Specific gravity of a hypothetical liquid phase of the mixture at the specified temperature and pressure,
[dimensionless]. The reference condition is water at 4 °C and 1 atm (rho=999.017 kg/m^3). For liquids,
SG is defined that the reference chemical’s T and P are fixed, but the chemical itself varies with the specified
T and P.

Examples

>>> Mixture('water', ws=[1], T=365).SGl

0.9650065522428539

property SGs
Specific gravity of a hypothetical solid phase of the mixture at the specified temperature and pressure,
[dimensionless]. The reference condition is water at 4 °C and 1 atm (rho=999.017 kg/m^3). The SG
varries with temperature and pressure but only very slightly.
T_default = 298.15
property Tbubble
Bubble point temperature of the mixture at its current pressure and composition, in units of [K].
This property requires that the property package of the mixture found a solution to the given state variables.

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property Tdew
Dew point temperature of the mixture at its current pressure and composition, in units of [K].
This property requires that the property package of the mixture found a solution to the given state variables.
property U
Internal energy of the mixture at its current state, in units of [J/kg].
This property requires that the property package of the mixture found a solution to the given state variables.
It also depends on the molar volume of the mixture at its current conditions.
property UNIFAC_Dortmund_groups
List of dictionaries of Dortmund UNIFAC subgroup: count groups for each chemcial in the mixture. Uses
the Dortmund UNIFAC subgroups, as determined by DDBST’s online service.

Examples

>>> Mixture(['1-pentanol', 'decane'], ws=[0.5, 0.5]).UNIFAC_Dortmund_groups

[{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

property UNIFAC_Qs
UNIFAC Q (normalized Van der Waals area) values, dimensionless. Used in the UNIFAC model.

Examples

>>> Mixture(['o-xylene', 'decane'], zs=[.5, .5]).UNIFAC_Qs

[3.536, 6.016]

property UNIFAC_Rs
UNIFAC R (normalized Van der Waals volume) values, dimensionless. Used in the UNIFAC model.

Examples

>>> Mixture(['o-xylene', 'm-xylene'], zs=[.5, .5]).UNIFAC_Rs

[4.6578, 4.6578]

property UNIFAC_groups
List of dictionaries of UNIFAC subgroup: count groups for each chemical in the mixture. Uses the original
UNIFAC subgroups, as determined by DDBST’s online service.

Examples

>>> Mixture(['1-pentanol', 'decane'], ws=[0.5, 0.5]).UNIFAC_groups

[{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

property Um
Internal energy of the mixture at its current state, in units of [J/mol].
This property requires that the property package of the mixture found a solution to the given state variables.
It also depends on the molar volume of the mixture at its current conditions.
V_over_F = None

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property Van_der_Waals_areas
List of unnormalized Van der Waals areas of all the chemicals in the mixture, in units of [m^2/mol].

Examples

>>> Mixture(['1-pentanol', 'decane'], ws=[0.5, 0.5]).Van_der_Waals_areas

[1052000.0, 1504000.0]

property Van_der_Waals_volumes
List of unnormalized Van der Waals volumes of all the chemicals in the mixture, in units of [m^3/mol].

Examples

>>> Mixture(['1-pentanol', 'decane'], ws=[0.5, 0.5]).Van_der_Waals_volumes

[6.9762279e-05, 0.00010918455800000001]

Vfgs(T=None, P=None)
Volume fractions of all species in a hypothetical pure-gas phase at the current or specified temperature and
pressure. If temperature or pressure are specified, the non-specified property is assumed to be that of the
mixture. Note this is a method, not a property. Volume fractions are calculated based on pure species
volumes only.

Examples

>>> Mixture(['sulfur hexafluoride', 'methane'], zs=[.2, .9], T=315).Vfgs()

[0.18062059238682632, 0.8193794076131737]

>>> S = Mixture(['sulfur hexafluoride', 'methane'], zs=[.1, .9])

>>> S.Vfgs(P=1E2)
[0.0999987466608421, 0.9000012533391578]

Vfls(T=None, P=None)
Volume fractions of all species in a hypothetical pure-liquid phase at the current or specified temperature
and pressure. If temperature or pressure are specified, the non-specified property is assumed to be that of
the mixture. Note this is a method, not a property. Volume fractions are calculated based on pure species
volumes only.

Examples

>>> Mixture(['hexane', 'pentane'], zs=[.5, .5], T=315).Vfls()

[0.5299671144566751, 0.47003288554332484]

>>> S = Mixture(['hexane', 'decane'], zs=[0.25, 0.75])

>>> S.Vfls(298.16, 101326)
[0.18301434895886864, 0.8169856510411313]

property Vm
Molar volume of the mixture at its current phase and temperature and pressure, in units of [m^3/mol].
Available only if single phase.

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Examples

>>> Mixture(['ethylbenzene'], ws=[1], T=550, P=3E6).Vm

0.00017758024401627633

property Vmg
Gas-phase molar volume of the mixture at its current temperature, pressure, and composition in units of
[m^3/mol]. For calculation of this property at other temperatures or pressures or compositions, or specify-
ing manually the method used to calculate it, and more - see the object oriented interface thermo.volume.
VolumeGasMixture; each Mixture instance creates one to actually perform the calculations.

Examples

>>> Mixture(['hexane'], ws=[1], T=300, P=2E5).Vmg

0.010888694235142216

property Vmg_STP
Gas-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units
of [m^3/mol].

Examples

>>> Mixture(['nitrogen'], ws=[1]).Vmg_STP

0.02445443688838904

property Vmgs
Pure component gas-phase molar volumes of the chemicals in the mixture at its current temperature and
pressure, in units of [m^3/mol].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Vmgs

[0.024929001982294974, 0.024150186467130488]

property Vml
Liquid-phase molar volume of the mixture at its current temperature, pressure, and composition in units of
[m^3/mol]. For calculation of this property at other temperatures or pressures or compositions, or specify-
ing manually the method used to calculate it, and more - see the object oriented interface thermo.volume.
VolumeLiquidMixture; each Mixture instance creates one to actually perform the calculations.

Examples

>>> Mixture(['cyclobutane'], ws=[1], T=225).Vml

7.42395423425395e-05

property Vml_STP
Liquid-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in
units of [m^3/mol].

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Examples

>>> Mixture(['cyclobutane'], ws=[1]).Vml_STP

8.143327329133706e-05

property Vmls
Pure component liquid-phase molar volumes of the chemicals in the mixture at its current temperature and
pressure, in units of [m^3/mol].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Vmls

[9.188896727673715e-05, 0.00010946199496993461]

Vms = None
property Vmss
Pure component solid-phase molar volumes of the chemicals in the mixture at its current temperature, in
units of [m^3/mol].

Examples

>>> Mixture(['iron'], ws=[1], T=320).Vmss

[7.09593392630242e-06]

Weber(V=None, D=None)

property Z
Compressibility factor of the mixture at its current phase and temperature and pressure, [dimensionless].
Available only if single phase.

Examples

>>> Mixture(['MTBE'], ws=[1], T=900, P=1E-2).Z

0.9999999999056374

property Zg
Compressibility factor of the mixture in the gas phase at the current temperature, pressure, and composition,
[dimensionless].
Utilizes the object oriented interface and thermo.volume.VolumeGasMixture to perform the actual cal-
culation of molar volume.

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Examples

>>> Mixture(['hexane'], ws=[1], T=300, P=1E5).Zg

0.9403859376888885

property Zg_STP
Gas-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition,
[dimensionless].

Examples

>>> Mixture(['nitrogen'], ws=[1]).Zg_STP

0.9995520809691023

property Zgs
Pure component compressibility factors of the chemicals in the mixture in the gas phase at the current
temperature and pressure, [dimensionless].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Zgs

[0.9493743379816593, 0.9197146081359057]

property Zl
Compressibility factor of the mixture in the liquid phase at the current temperature, pressure, and compo-
sition, [dimensionless].
Utilizes the object oriented interface and thermo.volume.VolumeLiquidMixture to perform the actual
calculation of molar volume.

Examples

>>> Mixture(['water'], ws=[1]).Zl

0.0007385375470263454

property Zl_STP
Liquid-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composi-
tion, [dimensionless].

Examples

>>> Mixture(['cyclobutane'], ws=[1]).Zl_STP

0.0033285083663950068

property Zls
Pure component compressibility factors of the chemicals in the liquid phase at the current temperature and
pressure, [dimensionless].

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Zls

[0.0034994191720201235, 0.004168655010037687]

property Zss
Pure component compressibility factors of the chemicals in the mixture in the solid phase at the current
temperature and pressure, [dimensionless].

Examples

>>> Mixture(['palladium'], ws=[1]).Zss

[0.00036248477437931853]

property alpha
Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units of [m^2/s]. Avail-
able only if single phase.

𝑘
𝛼=
𝜌𝐶𝑝

Examples

>>> Mixture(['furfural'], ws=[1]).alpha

8.696537158635412e-08

property alphag
Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature and pressure, in
units of [m^2/s].
𝑘
𝛼=
𝜌𝐶𝑝

Examples

>>> Mixture(['ammonia'], ws=[1]).alphag

1.6968517002221566e-05

property alphags
Pure component thermal diffusivities of the chemicals in the mixture in the gas phase at the current tem-
perature and pressure, in units of [m^2/s].

𝑘
𝛼=
𝜌𝐶𝑝

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Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).alphags

[3.3028044028118324e-06, 2.4412958544059014e-06]

property alphal
Thermal diffusivity of the liquid phase of the mixture if one exists at its current temperature and pressure,
in units of [m^2/s].
𝑘
𝛼=
𝜌𝐶𝑝

Examples

>>> Mixture(['nitrogen'], ws=[1], T=70).alphal

9.444949636299626e-08

property alphals
Pure component thermal diffusivities of the chemicals in the mixture in the liquid phase at the current
temperature and pressure, in units of [m^2/s].

𝑘
𝛼=
𝜌𝐶𝑝

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).alphals

[8.732683564481583e-08, 7.57355434073289e-08]

property atom_fractions
Dictionary of atomic fractions for each atom in the mixture.

Examples

>>> Mixture(['CO2', 'O2'], zs=[0.5, 0.5]).atom_fractions

{'C': 0.2, 'O': 0.8}

property atom_fractionss
List of dictionaries of atomic fractions for all chemicals in the mixture.

Examples

>>> Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).atom_fractionss

[{'O': 1.0}, {'N': 1.0}]

property atoms
Mole-averaged dictionary of atom counts for all atoms of the chemicals in the mixture.

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Examples

>>> Mixture(['nitrogen', 'oxygen'], zs=[.01, .99]).atoms

{'O': 1.98, 'N': 0.02}

property atomss
List of dictionaries of atom counts for all chemicals in the mixture.

Examples

>>> Mixture(['nitrogen', 'oxygen'], zs=[.01, .99]).atomss

[{'N': 2}, {'O': 2}]

autoflash = True
property charge_balance
Charge imbalance of the mixture, in units of [faraday]. Mixtures meeting the electroneutrality condition
will have an imbalance of 0.

Examples

>>> Mixture(['Na+', 'Cl-', 'water'], zs=[.01, .01, .98]).charge_balance

0.0

property charges
Charges for all chemicals in the mixture, [faraday].

Examples

>>> Mixture(['water', 'sodium ion', 'chloride ion'], zs=[.9, .05, .05]).charges

[0, 1, -1]

compound_index(CAS)

conductivity = None
property constants
Returns a :obj:`thermo.chemical_package.ChemicalConstantsPackage instance with constants from the
mixture, [-].
draw_2d(Hs=False)
Interface for drawing a 2D image of all the molecules in the mixture. Requires an HTML5 browser, and
the libraries RDKit and IPython. An exception is raised if either of these libraries is absent.
Parameters
Hs [bool] Whether or not to show hydrogen

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Examples

Mixture([‘natural gas’]).draw_2d()
property economic_statuses
List of dictionaries of the economic status for all chemicals in the mixture.

Examples

>>> Mixture(['o-xylene', 'm-xylene'], zs=[.5, .5]).economic_statuses

[["US public: {'Manufactured': 0.0, 'Imported': 0.0, 'Exported': 0.0}",
u'100,000 - 1,000,000 tonnes per annum',
'OECD HPV Chemicals'],
["US public: {'Manufactured': 39.805, 'Imported': 0.0, 'Exported': 0.0}",
u'100,000 - 1,000,000 tonnes per annum',
'OECD HPV Chemicals']]

property eos
Equation of state object held by the mixture. See : obj:thermo.eos_mix for a full listing.
eos_in_a_box = []
eos_pures(eos=<class 'thermo.eos.PR'>, T=None, P=None)

flash_caloric(T=None, P=None, VF=None, Hm=None, Sm=None, H=None, S=None)

flashed = True
property formulas
Chemical formulas for all chemicals in the mixture.

Examples

>>> Mixture(['ethanol', 'trichloroethylene', 'furfuryl alcohol'],

... ws=[0.5, 0.2, 0.3]).formulas
['C2H6O', 'C2HCl3', 'C5H6O2']

property isentropic_exponent
Gas-phase ideal-gas isentropic exponent of the mixture at its current temperature, [dimensionless]. Does
not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['hydrogen'], ws=[1]).isentropic_exponent

1.405237786321222

property isentropic_exponents
Gas-phase pure component ideal-gas isentropic exponent of the chemicals in the mixture at its current
temperature, [dimensionless].
Does not include pressure-compensation from an equation of state.

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isentropic_exponents

[1.1023398979313739, 1.080418846592871]

property isobaric_expansion
Isobaric (constant-pressure) expansion of the mixture at its current phase, temperature, and pressure in units
of [1/K]. Available only if single phase.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Examples

>>> Mixture(['water'], ws=[1], T=647.1, P=22048320.0).isobaric_expansion

0.34074205839222449

property isobaric_expansion_g
Isobaric (constant-pressure) expansion of the gas phase of the mixture at its current temperature and pres-
sure, in units of [1/K]. Available only if single phase.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Examples

>>> Mixture(['argon'], ws=[1], T=647.1, P=22048320.0).isobaric_expansion_g

0.0015661100323025273

property isobaric_expansion_gs
Pure component isobaric (constant-pressure) expansions of the chemicals in the mixture in the gas phase
at its current temperature and pressure, in units of [1/K].
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isobaric_expansion_gs

[0.0038091518363900499, 0.0043556759306508453]

property isobaric_expansion_l
Isobaric (constant-pressure) expansion of the liquid phase of the mixture at its current temperature and
pressure, in units of [1/K]. Available only if single phase.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

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Examples

>>> Mixture(['argon'], ws=[1], T=647.1, P=22048320.0).isobaric_expansion_l

0.001859152875154442

property isobaric_expansion_ls
Pure component isobaric (constant-pressure) expansions of the chemicals in the mixture in the liquid phase
at its current temperature and pressure, in units of [1/K].
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isobaric_expansion_ls

[0.0012736035771253886, 0.0011234157437069571]

property k
Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of [W/m/K].
Available only if single phase.

Examples

>>> Mixture(['ethanol'], ws=[1], T=300).kl

0.16313594741877802

property kg
Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and composition
in units of [Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.thermal_conductivity.
ThermalConductivityGasMixture; each Mixture instance creates one to actually perform the calcu-
lations.

Examples

>>> Mixture(['water'], ws=[1], T=500).kg

0.036035173297862676

property kgs
Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its current tem-
perature and pressure, in units of [W/m/K].

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Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).kgs

[0.011865404482987936, 0.010981336502491088]

property kl
Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure, and composition
in units of [Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the method
used to calculate it, and more - see the object oriented interface thermo.thermal_conductivity.
ThermalConductivityLiquidMixture; each Mixture instance creates one to actually perform the cal-
culations.

Examples

>>> Mixture(['water'], ws=[1], T=320).kl

0.6369957248212118

property kls
Pure component thermal conductivities of the chemicals in the mixture in the liquid phase at its current
temperature and pressure, in units of [W/m/K].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).kls

[0.13391538485205587, 0.12429339088930591]

ks = None
property legal_statuses
List of dictionaries of the legal status for all chemicals in the mixture.

Examples

>>> Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).legal_statuses

[{'DSL': 'LISTED',
'EINECS': 'LISTED',
'NLP': 'UNLISTED',
'SPIN': 'LISTED',
'TSCA': 'LISTED'},
{'DSL': 'LISTED',
'EINECS': 'LISTED',
'NLP': 'UNLISTED',
'SPIN': 'LISTED',
'TSCA': 'LISTED'}]

property mass_fractions
Dictionary of mass fractions for each atom in the mixture.

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Examples

>>> Mixture(['CO2', 'O2'], zs=[0.5, 0.5]).mass_fractions

{'C': 0.15801826905745822, 'O': 0.8419817309425419}

property mass_fractionss
List of dictionaries of mass fractions for all chemicals in the mixture.

Examples

>>> Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).mass_fractionss

[{'O': 1.0}, {'N': 1.0}]

property mu
Viscosity of the mixture at its current phase, temperature, and pressure in units of [Pa*s]. Available only if
single phase.

Examples

>>> Mixture(['ethanol'], ws=[1], T=400).mu

1.1853097849748213e-05

property mug
Viscosity of the mixture in the gas phase at its current temperature, pressure, and composition in units of
[Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the method used
to calculate it, and more - see the object oriented interface thermo.viscosity.ViscosityGasMixture;
each Mixture instance creates one to actually perform the calculations.

Examples

>>> Mixture(['water'], ws=[1], T=500).mug

1.7298722343367148e-05

property mugs
Pure component viscosities of the chemicals in the mixture in the gas phase at its current temperature and
pressure, in units of [Pa*s].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).mugs

[8.082880451060605e-06, 7.442602145854158e-06]

property mul
Viscosity of the mixture in the liquid phase at its current temperature, pressure, and composition in units
of [Pa*s].
For calculation of this property at other temperatures and pressures, or specifying manually the
method used to calculate it, and more - see the object oriented interface thermo.viscosity.
ViscosityLiquidMixture; each Mixture instance creates one to actually perform the calculations.

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Examples

>>> Mixture(['water'], ws=[1], T=320).mul

0.0005767262693751547

property muls
Pure component viscosities of the chemicals in the mixture in the liquid phase at its current temperature
and pressure, in units of [Pa*s].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).muls

[0.00045545522798131764, 0.00043274394349114754]

property nu
Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units of [m^2/s].
Available only if single phase.
𝜇
𝜈=
𝜌

Examples

>>> Mixture(['argon'], ws=[1]).nu

1.3842643382482236e-05

property nug
Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature and pressure, in
units of [m^2/s].
𝜇
𝜈=
𝜌

Examples

>>> Mixture(['methane'], ws=[1], T=115).nug

2.5118460023343146e-06

property nugs
Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at its current tem-
perature and pressure, in units of [m^2/s].
𝜇
𝜈=
𝜌

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Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).nugs

[5.357870271650772e-07, 3.8127962283230277e-07]

property nul
Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature and pressure,
in units of [m^2/s].
𝜇
𝜈=
𝜌

Examples

>>> Mixture(['methane'], ws=[1], T=110).nul

2.858088468937333e-07

property nuls
Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture at its current
temperature and pressure, in units of [m^2/s].
𝜇
𝜈=
𝜌

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).nuls

[5.357870271650772e-07, 3.8127962283230277e-07]

property permittivites
Pure component relative permittivities of the chemicals in the mixture at its current temperature, [dimen-
sionless].

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).permittivites

[2.23133472, 1.8508128]

phase = None
properties(copy_pures=True, copy_mixtures=True)

property_package_constants = None
property rho
Mass density of the mixture at its current phase and temperature and pressure, in units of [kg/m^3]. Avail-
able only if single phase.

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Examples

>>> Mixture(['decane'], ws=[1], T=550, P=2E6).rho

498.67008448640604

property rhog
Gas-phase mass density of the mixture at its current temperature, pressure, and composition in units of
[kg/m^3]. For calculation of this property at other temperatures, pressures, or compositions or specifying
manually the method used to calculate it, and more - see the object oriented interface thermo.volume.
VolumeGasMixture; each Mixture instance creates one to actually perform the calculations. Note that that
interface provides output in molar units.

Examples

>>> Mixture(['hexane'], ws=[1], T=300, P=2E5).rhog

7.914447603999089

property rhog_STP
Gas-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units
of [kg/m^3].

Examples

>>> Mixture(['nitrogen'], ws=[1]).rhog_STP

1.145534453639403

property rhogm
Molar density of the mixture in the gas phase at the current temperature, pressure, and composition in units
of [mol/m^3].
Utilizes the object oriented interface and thermo.volume.VolumeGasMixture to perform the actual cal-
culation of molar volume.

Examples

>>> Mixture(['water'], ws=[1], T=500).rhogm

24.467426039789093

property rhogm_STP
Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the current composition,
in units of [mol/m^3].

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Examples

>>> Mixture(['nitrogen'], ws=[1]).rhogm_STP

40.892374850585895

property rhogms
Pure component molar densities of the chemicals in the gas phase at the current temperature and pressure,
in units of [mol/m^3].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhogms

[40.11392035309789, 41.407547778608084]

property rhogs
Pure-component gas-phase mass densities of the chemicals in the mixture at its current temperature and
pressure, in units of [kg/m^3].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhogs

[3.1333721283939258, 3.8152260283954584]

property rhol
Liquid-phase mass density of the mixture at its current temperature, pressure, and composition in units
of [kg/m^3]. For calculation of this property at other temperatures, pressures, compositions or specifying
manually the method used to calculate it, and more - see the object oriented interface thermo.volume.
VolumeLiquidMixture; each Mixture instance creates one to actually perform the calculations. Note that
that interface provides output in molar units.

Examples

>>> Mixture(['o-xylene'], ws=[1], T=297).rhol

876.9946785618097

property rhol_STP
Liquid-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in
units of [kg/m^3].

Examples

>>> Mixture(['cyclobutane'], ws=[1]).rhol_STP

688.9851989526821

property rholm
Molar density of the mixture in the liquid phase at the current temperature, pressure, and composition in
units of [mol/m^3].
Utilizes the object oriented interface and thermo.volume.VolumeLiquidMixture to perform the actual
calculation of molar volume.

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Examples

>>> Mixture(['water'], ws=[1], T=300).rholm

55317.352773503124

property rholm_STP
Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and the current composition,
in units of [mol/m^3].

Examples

>>> Mixture(['water'], ws=[1]).rholm_STP

55344.59086372442

property rholms
Pure component molar densities of the chemicals in the mixture in the liquid phase at the current tempera-
ture and pressure, in units of [mol/m^3].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rholms

[10882.699301520635, 9135.590853014008]

property rhols
Pure-component liquid-phase mass density of the chemicals in the mixture at its current temperature and
pressure, in units of [kg/m^3].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhols

[850.0676666084917, 841.7389069631628]

property rhom
Molar density of the mixture at its current phase and temperature and pressure, in units of [mol/m^3].
Available only if single phase.

Examples

>>> Mixture(['1-hexanol'], ws=[1]).rhom

7983.414573003429

rhos = None
property rhosms
Pure component molar densities of the chemicals in the solid phase at the current temperature and pressure,
in units of [mol/m^3].

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Examples

>>> Mixture(['iron'], ws=[1], T=320).rhosms

[140925.7767033753]

property rhoss
Pure component solid-phase mass density of the chemicals in the mixture at its current temperature, in units
of [kg/m^3].

Examples

>>> Mixture(['iron'], ws=[1], T=320).rhoss

[7869.999999999994]

property ringss
List of ring counts for all chemicals in the mixture.

Examples

>>> Mixture(['Docetaxel', 'Paclitaxel'], zs=[.5, .5]).ringss

[6, 7]

set_Chemical_property_objects()

set_TP_sources()

set_chemical_TP(T=None, P=None)
Basic method to change all chemical instances to be at the T and P specified. If they are not specified, the
the values of the mixture will be used. This is not necessary for using the Mixture instance unless values
specified to chemicals are required.
set_chemical_constants()
Basic method which retrieves and sets constants of chemicals to be accessible as lists from a Mixture object.
This gets called automatically on the instantiation of a new Mixture instance.
set_constant_sources()

set_constants()

set_eos(T, P, eos=<class 'thermo.eos_mix.PRMIX'>)

set_property_package(pkg=None)

property sigma
Surface tension of the mixture at its current temperature and composition, in units of [N/m].
For calculation of this property at other temperatures, or specifying manually the method used to calculate
it, and more - see the object oriented interface thermo.interface.SurfaceTensionMixture; each
Mixture instance creates one to actually perform the calculations.

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Examples

>>> Mixture(['water'], ws=[1], T=300, P=1E5).sigma

0.07176932405246211

property sigmas
Pure component surface tensions of the chemicals in the mixture at its current temperature, in units of
[N/m].

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).sigmas

[0.02533469712937521, 0.025254723406585546]

property similarity_variables
Similarity variables for all chemicals in the mixture, see chemicals.elements.similarity_variable
for the definition, [mol/g]

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5]).similarity_variables

[0.15362587797189262, 0.16279853724428964]

property smiless
SMILES strings for all chemicals in the mixture.

Examples

>>> Mixture(['methane', 'ethane', 'propane', 'butane'],

... zs=[0.25, 0.25, 0.25, 0.25]).smiless
['C', 'CC', 'CCC', 'CCCC']

property solubility_parameters
Pure component solubility parameters of the chemicals in the mixture at its current temperature and pres-
sure, in units of [Pa^0.5].
√︂
∆𝐻𝑣𝑎𝑝 − 𝑅𝑇
𝛿=
𝑉𝑚

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).solubility_parameters

[18062.51359608708, 14244.12852702228]

property speed_of_sound
Bulk speed of sound of the mixture at its current temperature, [m/s].

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Examples

>>> Mixture(['toluene'], P=1E5, VF=0.5, ws=[1]).speed_of_sound

478.99527258140211

property speed_of_sound_g
Gas-phase speed of sound of the mixture at its current temperature, [m/s].

Examples

>>> Mixture(['nitrogen'], ws=[1]).speed_of_sound_g

351.77445481641661

property speed_of_sound_l
Liquid-phase speed of sound of the mixture at its current temperature, [m/s].

Examples

>>> Mixture(['toluene'], P=1E5, T=300, ws=[1]).speed_of_sound_l

1116.0852487852942

property synonymss
Lists of synonyms for all chemicals in the mixture.

Examples

>>> Mixture(['Tetradecene', 'Pentadecene'], zs=[.1, .9]).synonymss

[['tetradec-2-ene', 'tetradecene', '2-tetradecene', 'tetradec-2-ene', '26952-13-
˓→6', '35953-53-8', '1652-97-7'], ['pentadec-1-ene', '1-pentadecene',

˓→'pentadecene,1-', 'pentadec-1-ene', '13360-61-7', 'pentadecene']]

xs = None
ys = None

7.21 Permittivity/Dielectric Constant (thermo.permittivity)

This module contains implementations of TDependentProperty representing liquid permittivity. A variety of esti-
mation and data methods are available as included in the chemicals library.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Permittivity

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7.21.1 Pure Liquid Permittivity

class thermo.permittivity.PermittivityLiquid(CASRN='', extrapolation='linear', **kwargs)

Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with liquid permittivity as a function of temperature. Consists of one temperature-dependent
simple expression, one constant value source, and IAPWS.
Parameters
CASRN [str, optional] The CAS number of the chemical
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]

Notes

To iterate over all methods, use the list stored in permittivity_methods.

CRC: Simple polynomials for calculating permittivity over a specified temperature range only. The full expres-
sion is:

𝜖𝑟 = 𝐴 + 𝐵𝑇 + 𝐶𝑇 2 + 𝐷𝑇 3

Not all chemicals use all terms; in fact, few do. Data is available for 759 liquids, from [1].
CRC_CONSTANT: Constant permittivity values at specified temperatures only. Data is from [1], and is avail-
able for 1303 liquids.
IAPWS: The IAPWS model for water permittivity as a liquid.

References

[1]
Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate permittivity of a liquid at tem-

perature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

property Tmax
Maximum temperature (K) at which the current method can calculate the property.
property Tmin

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Minimum temperature (K) at which the current method can calculate the property.
calculate(T, method)
Method to calculate permittivity of a liquid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate relative permittivity, [K]
method [str] Name of the method to use
Returns
epsilon [float] Relative permittivity of the liquid at T, [-]
name = 'liquid relative permittivity'
property_max = 1000.0
Maximum valid of permittivity; highest in the data available is ~240.
property_min = 1.0
Relative permittivity must always be larger than 1; nothing is better than a vacuum.
ranked_methods = ['IAPWS', 'CRC', 'CRC_CONSTANT']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is set; if
it is, the extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = '-'
thermo.permittivity.permittivity_methods = ['CRC', 'CRC_CONSTANT', 'IAPWS']
Holds all methods available for the PermittivityLiquid class, for use in iterating over them.

7.22 Phase Models (thermo.phases)

• Base Class
• Ideal Gas Equation of State
• Cubic Equations of State
– Gas Phases
– Liquid Phases

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• Virial Equations of State

– Gas Phase Object
– Corresponding States Virial Model
• Activity Based Liquids
• Fundamental Equations of State
• CoolProp Wrapper

The phases subpackage exposes classes that represent the state of single phase mixture, including the composition,
temperature, pressure, enthalpy, and entropy. Phase objects are immutable and know nothing about bulk properties or
transport properties. The goal is for each phase to be able to compute all of its thermodynamic properties, including
volume-based ones. Use settings to handle different assumptions.

7.22.1 Base Class

class thermo.phases.Phase
Bases: object
Phase is the base class for all phase objects in thermo. Each sub-class implements a number of core properties;
many other properties can be calculated from them.
Among those properties are H, S, Cp, dP_dT, dP_dV, d2P_dT2, d2P_dV2, and d2P_dTdV.
An additional set of properties that can be implemented and that enable more functionality are dH_dP,
dS_dT, dS_dP, d2H_dT2, d2H_dP2, d2S_dP2, dH_dT_V, dH_dP_V, dH_dV_T, dH_dV_P, dS_dT_V, dS_dP_V,
d2H_dTdP, d2H_dT2_V, d2P_dTdP, d2P_dVdP, d2P_dVdT_TP, d2P_dT2_PV.
Some models may re-implement properties which would normally be calculated by this Phase base class because
they have more explicit, faster ways of calculating the property.
When a phase object is the result of a Flash calculation, the resulting phase objects have a reference to a
ChemicalConstantsPackage object and all of its properties can be accessed from from the resulting phase
objects as well.
A ChemicalConstantsPackage object can also be manually set to the attribute constants to enable access to
those properties. This includes mass-based properties, which are not accessible from Phase objects without a
reference to the constants.
Attributes
CASs CAS registration numbers for each component, [-].
Carcinogens Status of each component in cancer causing registries, [-].
Ceilings Ceiling exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
GWPs Global Warming Potentials for each component (impact/mass chemical)/(impact/mass
CO2), [-].
Gfgs Ideal gas standard molar Gibbs free energy of formation for each component, [J/mol].
Gfgs_mass Ideal gas standard Gibbs free energy of formation for each component, [J/kg].
H_calc
Hcs Higher standard molar heats of combustion for each component, [J/mol].
Hcs_lower Lower standard molar heats of combustion for each component, [J/mol].

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Hcs_lower_mass Lower standard heats of combustion for each component, [J/kg].

Hcs_mass Higher standard heats of combustion for each component, [J/kg].
Hf_STPs Standard state molar enthalpies of formation for each component, [J/mol].
Hf_STPs_mass Standard state mass enthalpies of formation for each component, [J/kg].
Hfgs Ideal gas standard molar enthalpies of formation for each component, [J/mol].
Hfgs_mass Ideal gas standard enthalpies of formation for each component, [J/kg].
Hfus_Tms Molar heats of fusion for each component at their respective melting points, [J/mol].
Hfus_Tms_mass Heats of fusion for each component at their respective melting points, [J/kg].
Hsub_Tts Heats of sublimation for each component at their respective triple points, [J/mol].
Hsub_Tts_mass Heats of sublimation for each component at their respective triple points,
[J/kg].
Hvap_298s Molar heats of vaporization for each component at 298.15 K, [J/mol].
Hvap_298s_mass Heats of vaporization for each component at 298.15 K, [J/kg].
Hvap_Tbs Molar heats of vaporization for each component at their respective normal boiling
points, [J/mol].
Hvap_Tbs_mass Heats of vaporization for each component at their respective normal boiling
points, [J/kg].
InChI_Keys InChI Keys for each component, [-].
InChIs InChI strings for each component, [-].
LFLs Lower flammability limits for each component, [-].
MWs Similatiry variables for each component, [g/mol].
ODPs Ozone Depletion Potentials for each component (impact/mass chemical)/(impact/mass
CFC-11), [-].
PSRK_groups PSRK subgroup: count groups for each component, [-].
P_calc
Parachors Parachors for each component, [N^0.25*m^2.75/mol].
Pcs Critical pressures for each component, [Pa].
Psat_298s Vapor pressures for each component at 298.15 K, [Pa].
Pts Triple point pressures for each component, [Pa].
PubChems Pubchem IDs for each component, [-].
Q Method to return the actual volumetric flow rate of this phase.
Q_calc Method to return the actual volumetric flow rate of this phase.
Qg Method to return the volume flow rate of this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref.
Qg_calc Method to return the volume flow rate of this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref.
Qgs Method to return the volume flow rate of each component in this phase as an ideal gas, using
the configured temperature T_gas_ref and pressure P_gas_ref.

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Qgs_calc Method to return the volume flow rate of each component in this phase as an ideal
gas, using the configured temperature T_gas_ref and pressure P_gas_ref.
Ql Method to return the volume flow rate of this phase as an ideal liquid, using the configured
standard molar volumes Vml_STPs.
Ql_calc Method to return the volume flow rate of this phase as an ideal liquid, using the con-
figured standard molar volumes Vml_STPs.
Qls Method to return the volume flow rate of each component in this phase as an ideal liquid,
using the configured V_liquids_ref.
Qls_calc Method to return the volume flow rate of each component in this phase as an ideal
liquid, using the configured V_liquids_ref.
RI_Ts Temperatures at which the refractive indexes were reported for each component, [K].
RIs Refractive indexes for each component, [-].
S0gs Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component, [J/(mol*K)].
S0gs_mass Ideal gas absolute entropies at 298.15 K at 1 atm for each component, [J/(kg*K)].
STELs Short term exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Sfgs Ideal gas standard molar entropies of formation for each component, [J/(mol*K)].
Sfgs_mass Ideal gas standard entropies of formation for each component, [J/(kg*K)].
Skins Whether each compound can be absorbed through the skin or not, [-].
StielPolars Stiel polar factors for each component, [-].
Stockmayers Lennard-Jones Stockmayer parameters (depth of potential-energy minimum over
k) for each component, [K].
TWAs Time-weighted average exposure limits to chemicals (and their units; ppm or mg/m^3),
[various].
T_calc
Tautoignitions Autoignition temperatures for each component, [K].
Tbs Boiling temperatures for each component, [K].
Tcs Critical temperatures for each component, [K].
Tflashs Flash point temperatures for each component, [K].
Tms Melting temperatures for each component, [K].
Tts Triple point temperatures for each component, [K].
UFLs Upper flammability limits for each component, [-].
UNIFAC_Dortmund_groups UNIFAC_Dortmund_group: count groups for each component, [-
].
UNIFAC_Qs UNIFAC Q parameters for each component, [-].
UNIFAC_Rs UNIFAC R parameters for each component, [-].
UNIFAC_groups UNIFAC_group: count groups for each component, [-].
VF Method to return the vapor fraction of the phase.
VF_calc
Van_der_Waals_areas Unnormalized Van der Waals areas for each component, [m^2/mol].

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Van_der_Waals_volumes Unnormalized Van der Waals volumes for each component,

[m^3/mol].
Vcs Critical molar volumes for each component, [m^3/mol].
Vfgs_calc
Vfls_calc
Vmg_STPs Gas molar volumes for each component at STP; metastable if normally another state,
[m^3/mol].
Vml_60Fs Liquid molar volumes for each component at 60 °F, [m^3/mol].
Vml_STPs Liquid molar volumes for each component at STP, [m^3/mol].
Vml_Tms Liquid molar volumes for each component at their respective melting points,
[m^3/mol].
Vms_Tms Solid molar volumes for each component at their respective melting points, [m^3/mol].
Zcs Critical compressibilities for each component, [-].
aliases Aliases for each component, [-].
atomss Breakdown of each component into its elements and their counts, as a dict, [-].
beta Method to return the phase fraction of this phase.
beta_mass Method to return the mass phase fraction of this phase.
beta_volume Method to return the volumetric phase fraction of this phase.
charges Charge number (valence) for each component, [-].
conductivities Electrical conductivities for each component, [S/m].
conductivity_Ts Temperatures at which the electrical conductivities for each component
were measured, [K].
constants
correlations
dipoles Dipole moments for each component, [debye].
economic_statuses Status of each component in in relation to import and export from various
regions, [-].
energy Method to return the energy (enthalpy times flow rate) of this phase.
energy_calc Method to return the energy (enthalpy times flow rate) of this phase.
energy_reactive Method to return the reactive energy (reactive enthalpy times flow rate) of
this phase.
energy_reactive_calc Method to return the reactive energy (reactive enthalpy times flow
rate) of this phase.
force_phase
formulas Formulas of each component, [-].
legal_statuses Status of each component in in relation to import and export rules from var-
ious regions, [-].
logPs Octanol-water partition coefficients for each component, [-].
m Method to return the mass flow rate of this phase.

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m_calc
molecular_diameters Lennard-Jones molecular diameters for each component, [angstrom].
ms Method to return the mass flow rates of each component in this phase.
ms_calc Method to return the mass flow rates of each component in this phase.
n Method to return the molar flow rate of this phase.
n_calc
names Names for each component, [-].
ns Method to return the molar flow rates of each component in this phase.
ns_calc Method to return the molar flow rates of each component in this phase.
omegas Acentric factors for each component, [-].
phase_STPs Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
result
rhocs Molar densities at the critical point for each component, [mol/m^3].
rhocs_mass Densities at the critical point for each component, [kg/m^3].
rhog_STPs Molar gas densities at STP for each component; metastable if normally another
state, [mol/m^3].
rhog_STPs_mass Gas densities at STP for each component; metastable if normally another
state, [kg/m^3].
rhol_60Fs Liquid molar densities for each component at 60 °F, [mol/m^3].
rhol_60Fs_mass Liquid mass densities for each component at 60 °F, [kg/m^3].
rhol_STPs Molar liquid densities at STP for each component, [mol/m^3].
rhol_STPs_mass Liquid densities at STP for each component, [kg/m^3].
rhos_Tms Solid molar densities for each component at their respective melting points,
[mol/m^3].
rhos_Tms_mass Solid mass densities for each component at their melting point, [kg/m^3].
sigma_STPs Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or the satura-
tion pressure, [N/m].
sigma_Tbs Liquid-air surface tensions at the normal boiling point and 101325 Pa, [N/m].
sigma_Tms Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
similarity_variables Similarity variables for each component, [mol/g].
smiless SMILES identifiers for each component, [-].
solubility_parameters Solubility parameters for each component at 298.15 K, [Pa^0.5].
ws_calc
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Methods

A() Method to calculate and return the Helmholtz energy

of the phase.
API() Method to calculate and return the API of the phase.
A_dep() Method to calculate and return the departure
Helmholtz energy of the phase.
A_dep_flow() Method to return the flow rate of the difference be-
tween the ideal-gas Helmholtz energy of this phase
and the Helmholtz energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
A_dep_mass() Method to calculate and return the departure mass
Helmholtz energy of the phase.
A_flow() Method to return the flow rate of Helmholtz energy
of this phase.
A_formation_ideal_gas() Method to calculate and return the ideal-gas
Helmholtz energy of formation of the phase (as if
the phase was an ideal gas).
A_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass Helmholtz energy of the phase.
A_ideal_gas() Method to calculate and return the ideal-gas
Helmholtz energy of the phase.
A_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Helmholtz energy of the phase.
A_mass() Method to calculate and return mass Helmholtz en-
ergy of the phase.
A_reactive() Method to calculate and return the Helmholtz free en-
ergy of the phase on a reactive basis.
A_reactive_mass() Method to calculate and return mass Helmholtz en-
ergy on a reactive basis of the phase.
Actinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Actinium, [atoms/s]
Actinium_atom_flow() Method to calculate and return the mole flow that is
Actinium, [mol/s]
Actinium_atom_fraction() Method to calculate and return the mole fraction that
is Actinium element, [-]
Actinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Actinium element, [kg/s]
Actinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Actinium element, [-]
Aluminium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Aluminium, [atoms/s]
Aluminium_atom_flow() Method to calculate and return the mole flow that is
Aluminium, [mol/s]
Aluminium_atom_fraction() Method to calculate and return the mole fraction that
is Aluminium element, [-]
Aluminium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Aluminium element, [kg/s]
Aluminium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Aluminium element, [-]
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Americium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Americium, [atoms/s]
Americium_atom_flow() Method to calculate and return the mole flow that is
Americium, [mol/s]
Americium_atom_fraction() Method to calculate and return the mole fraction that
is Americium element, [-]
Americium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Americium element, [kg/s]
Americium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Americium element, [-]
Antimony_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Antimony, [atoms/s]
Antimony_atom_flow() Method to calculate and return the mole flow that is
Antimony, [mol/s]
Antimony_atom_fraction() Method to calculate and return the mole fraction that
is Antimony element, [-]
Antimony_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Antimony element, [kg/s]
Antimony_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Antimony element, [-]
Argon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Argon, [atoms/s]
Argon_atom_flow() Method to calculate and return the mole flow that is
Argon, [mol/s]
Argon_atom_fraction() Method to calculate and return the mole fraction that
is Argon element, [-]
Argon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Argon element, [kg/s]
Argon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Argon element, [-]
Arsenic_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Arsenic, [atoms/s]
Arsenic_atom_flow() Method to calculate and return the mole flow that is
Arsenic, [mol/s]
Arsenic_atom_fraction() Method to calculate and return the mole fraction that
is Arsenic element, [-]
Arsenic_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Arsenic element, [kg/s]
Arsenic_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Arsenic element, [-]
Astatine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Astatine, [atoms/s]
Astatine_atom_flow() Method to calculate and return the mole flow that is
Astatine, [mol/s]
Astatine_atom_fraction() Method to calculate and return the mole fraction that
is Astatine element, [-]
Astatine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Astatine element, [kg/s]
Astatine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Astatine element, [-]
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Barium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Barium, [atoms/s]
Barium_atom_flow() Method to calculate and return the mole flow that is
Barium, [mol/s]
Barium_atom_fraction() Method to calculate and return the mole fraction that
is Barium element, [-]
Barium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Barium element, [kg/s]
Barium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Barium element, [-]
Berkelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Berkelium, [atoms/s]
Berkelium_atom_flow() Method to calculate and return the mole flow that is
Berkelium, [mol/s]
Berkelium_atom_fraction() Method to calculate and return the mole fraction that
is Berkelium element, [-]
Berkelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Berkelium element, [kg/s]
Berkelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Berkelium element, [-]
Beryllium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Beryllium, [atoms/s]
Beryllium_atom_flow() Method to calculate and return the mole flow that is
Beryllium, [mol/s]
Beryllium_atom_fraction() Method to calculate and return the mole fraction that
is Beryllium element, [-]
Beryllium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Beryllium element, [kg/s]
Beryllium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Beryllium element, [-]
Bismuth_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bismuth, [atoms/s]
Bismuth_atom_flow() Method to calculate and return the mole flow that is
Bismuth, [mol/s]
Bismuth_atom_fraction() Method to calculate and return the mole fraction that
is Bismuth element, [-]
Bismuth_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bismuth element, [kg/s]
Bismuth_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bismuth element, [-]
Bohrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bohrium, [atoms/s]
Bohrium_atom_flow() Method to calculate and return the mole flow that is
Bohrium, [mol/s]
Bohrium_atom_fraction() Method to calculate and return the mole fraction that
is Bohrium element, [-]
Bohrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bohrium element, [kg/s]
Bohrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bohrium element, [-]
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Boron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Boron, [atoms/s]
Boron_atom_flow() Method to calculate and return the mole flow that is
Boron, [mol/s]
Boron_atom_fraction() Method to calculate and return the mole fraction that
is Boron element, [-]
Boron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Boron element, [kg/s]
Boron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Boron element, [-]
Bromine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bromine, [atoms/s]
Bromine_atom_flow() Method to calculate and return the mole flow that is
Bromine, [mol/s]
Bromine_atom_fraction() Method to calculate and return the mole fraction that
is Bromine element, [-]
Bromine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bromine element, [kg/s]
Bromine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bromine element, [-]
Bvirial() Method to calculate and return the B virial coefficient
of the phase at its current conditions.
Cadmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cadmium, [atoms/s]
Cadmium_atom_flow() Method to calculate and return the mole flow that is
Cadmium, [mol/s]
Cadmium_atom_fraction() Method to calculate and return the mole fraction that
is Cadmium element, [-]
Cadmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cadmium element, [kg/s]
Cadmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cadmium element, [-]
Caesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Caesium, [atoms/s]
Caesium_atom_flow() Method to calculate and return the mole flow that is
Caesium, [mol/s]
Caesium_atom_fraction() Method to calculate and return the mole fraction that
is Caesium element, [-]
Caesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Caesium element, [kg/s]
Caesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Caesium element, [-]
Calcium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Calcium, [atoms/s]
Calcium_atom_flow() Method to calculate and return the mole flow that is
Calcium, [mol/s]
Calcium_atom_fraction() Method to calculate and return the mole fraction that
is Calcium element, [-]
Calcium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Calcium element, [kg/s]
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Calcium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Calcium element, [-]
Californium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Californium, [atoms/s]
Californium_atom_flow() Method to calculate and return the mole flow that is
Californium, [mol/s]
Californium_atom_fraction() Method to calculate and return the mole fraction that
is Californium element, [-]
Californium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Californium element, [kg/s]
Californium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Californium element, [-]
Carbon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Carbon, [atoms/s]
Carbon_atom_flow() Method to calculate and return the mole flow that is
Carbon, [mol/s]
Carbon_atom_fraction() Method to calculate and return the mole fraction that
is Carbon element, [-]
Carbon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Carbon element, [kg/s]
Carbon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Carbon element, [-]
Cerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cerium, [atoms/s]
Cerium_atom_flow() Method to calculate and return the mole flow that is
Cerium, [mol/s]
Cerium_atom_fraction() Method to calculate and return the mole fraction that
is Cerium element, [-]
Cerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cerium element, [kg/s]
Cerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cerium element, [-]
Chlorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chlorine, [atoms/s]
Chlorine_atom_flow() Method to calculate and return the mole flow that is
Chlorine, [mol/s]
Chlorine_atom_fraction() Method to calculate and return the mole fraction that
is Chlorine element, [-]
Chlorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chlorine element, [kg/s]
Chlorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chlorine element, [-]
Chromium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chromium, [atoms/s]
Chromium_atom_flow() Method to calculate and return the mole flow that is
Chromium, [mol/s]
Chromium_atom_fraction() Method to calculate and return the mole fraction that
is Chromium element, [-]
Chromium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chromium element, [kg/s]
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Chromium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chromium element, [-]
Cobalt_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cobalt, [atoms/s]
Cobalt_atom_flow() Method to calculate and return the mole flow that is
Cobalt, [mol/s]
Cobalt_atom_fraction() Method to calculate and return the mole fraction that
is Cobalt element, [-]
Cobalt_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cobalt element, [kg/s]
Cobalt_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cobalt element, [-]
Copernicium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copernicium, [atoms/s]
Copernicium_atom_flow() Method to calculate and return the mole flow that is
Copernicium, [mol/s]
Copernicium_atom_fraction() Method to calculate and return the mole fraction that
is Copernicium element, [-]
Copernicium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copernicium element, [kg/s]
Copernicium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copernicium element, [-]
Copper_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copper, [atoms/s]
Copper_atom_flow() Method to calculate and return the mole flow that is
Copper, [mol/s]
Copper_atom_fraction() Method to calculate and return the mole fraction that
is Copper element, [-]
Copper_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copper element, [kg/s]
Copper_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copper element, [-]
Cp() Method to calculate and return the constant-pressure
heat capacity of the phase.
Cp_Cv_ratio() Method to calculate and return the Cp/Cv ratio of the
phase.
Cp_Cv_ratio_ideal_gas() Method to calculate and return the ratio of the ideal-
gas heat capacity to its constant-volume heat capac-
ity.
Cp_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cp_ideal_gas() Method to calculate and return the ideal-gas heat ca-
pacity of the phase.
Cp_ideal_gas_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cp_mass() Method to calculate and return mass constant pres-
sure heat capacity of the phase.
Cpgs() Method to calculate and return the pure-component
ideal gas heat capacities of each species from the
thermo.heat_capacity.HeatCapacityGas ob-
jects.
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Cpig_integrals_over_T_pure() Method to calculate and return the integrals of the
ideal-gas heat capacities divided by temperature of
every component in the phase from a temperature of
Phase.T_REF_IG to the system temperature.
Cpig_integrals_pure() Method to calculate and return the integrals of the
ideal-gas heat capacities of every component in the
phase from a temperature of Phase.T_REF_IG to the
system temperature.
Cpigs_pure() Method to calculate and return the ideal-gas heat ca-
pacities of every component in the phase.
Cpls() Method to calculate and return the pure-component
liquid temperature-dependent heat capacities of
each species from the thermo.heat_capacity.
HeatCapacityLiquid objects.
Cpss() Method to calculate and return the pure-component
solid heat capacities of each species from the
thermo.heat_capacity.HeatCapacitySolid
objects.
Curium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Curium, [atoms/s]
Curium_atom_flow() Method to calculate and return the mole flow that is
Curium, [mol/s]
Curium_atom_fraction() Method to calculate and return the mole fraction that
is Curium element, [-]
Curium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Curium element, [kg/s]
Curium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Curium element, [-]
Cv() Method to calculate and return the constant-volume
heat capacity Cv of the phase.
Cv_dep() Method to calculate and return the difference between
the actual Cv and the ideal-gas constant volume heat
capacity 𝐶𝑣𝑖𝑔 of the phase.
Cv_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cv_ideal_gas() Method to calculate and return the ideal-gas constant
volume heat capacity of the phase.
Cv_mass() Method to calculate and return mass constant volume
heat capacity of the phase.
Darmstadtium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Darmstadtium, [atoms/s]
Darmstadtium_atom_flow() Method to calculate and return the mole flow that is
Darmstadtium, [mol/s]
Darmstadtium_atom_fraction() Method to calculate and return the mole fraction that
is Darmstadtium element, [-]
Darmstadtium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Darmstadtium element, [kg/s]
Darmstadtium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Darmstadtium element, [-]
Dubnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dubnium, [atoms/s]
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Dubnium_atom_flow() Method to calculate and return the mole flow that is
Dubnium, [mol/s]
Dubnium_atom_fraction() Method to calculate and return the mole fraction that
is Dubnium element, [-]
Dubnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dubnium element, [kg/s]
Dubnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dubnium element, [-]
Dysprosium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dysprosium, [atoms/s]
Dysprosium_atom_flow() Method to calculate and return the mole flow that is
Dysprosium, [mol/s]
Dysprosium_atom_fraction() Method to calculate and return the mole fraction that
is Dysprosium element, [-]
Dysprosium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dysprosium element, [kg/s]
Dysprosium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dysprosium element, [-]
Einsteinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Einsteinium, [atoms/s]
Einsteinium_atom_flow() Method to calculate and return the mole flow that is
Einsteinium, [mol/s]
Einsteinium_atom_fraction() Method to calculate and return the mole fraction that
is Einsteinium element, [-]
Einsteinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Einsteinium element, [kg/s]
Einsteinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Einsteinium element, [-]
Erbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Erbium, [atoms/s]
Erbium_atom_flow() Method to calculate and return the mole flow that is
Erbium, [mol/s]
Erbium_atom_fraction() Method to calculate and return the mole fraction that
is Erbium element, [-]
Erbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Erbium element, [kg/s]
Erbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Erbium element, [-]
Europium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Europium, [atoms/s]
Europium_atom_flow() Method to calculate and return the mole flow that is
Europium, [mol/s]
Europium_atom_fraction() Method to calculate and return the mole fraction that
is Europium element, [-]
Europium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Europium element, [kg/s]
Europium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Europium element, [-]
Fermium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fermium, [atoms/s]
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Fermium_atom_flow() Method to calculate and return the mole flow that is
Fermium, [mol/s]
Fermium_atom_fraction() Method to calculate and return the mole fraction that
is Fermium element, [-]
Fermium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fermium element, [kg/s]
Fermium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fermium element, [-]
Flerovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Flerovium, [atoms/s]
Flerovium_atom_flow() Method to calculate and return the mole flow that is
Flerovium, [mol/s]
Flerovium_atom_fraction() Method to calculate and return the mole fraction that
is Flerovium element, [-]
Flerovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Flerovium element, [kg/s]
Flerovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Flerovium element, [-]
Fluorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fluorine, [atoms/s]
Fluorine_atom_flow() Method to calculate and return the mole flow that is
Fluorine, [mol/s]
Fluorine_atom_fraction() Method to calculate and return the mole fraction that
is Fluorine element, [-]
Fluorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fluorine element, [kg/s]
Fluorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fluorine element, [-]
Francium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Francium, [atoms/s]
Francium_atom_flow() Method to calculate and return the mole flow that is
Francium, [mol/s]
Francium_atom_fraction() Method to calculate and return the mole fraction that
is Francium element, [-]
Francium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Francium element, [kg/s]
Francium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Francium element, [-]
G() Method to calculate and return the Gibbs free energy
of the phase.
G_dep() Method to calculate and return the departure Gibbs
free energy of the phase.
G_dep_flow() Method to return the flow rate of the difference be-
tween the ideal-gas Gibbs free energy of this phase
and the actual Gibbs free energy of the phase This
method is only available when the phase is linked to
an EquilibriumStream.
G_dep_mass() Method to calculate and return the mass departure
Gibbs free energy of the phase.
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G_dep_phi_consistency() Method to calculate and return a consistency check
between departure Gibbs free energy, and the fugac-
ity coefficients.
G_flow() Method to return the flow rate of Gibbs free energy
of this phase.
G_formation_ideal_gas() Method to calculate and return the ideal-gas Gibbs
free energy of formation of the phase (as if the phase
was an ideal gas).
G_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation Gibbs free energy of the phase.
G_ideal_gas() Method to calculate and return the ideal-gas Gibbs
free energy of the phase.
G_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Gibbs free energy of the phase.
G_mass() Method to calculate and return mass Gibbs energy of
the phase.
G_min() Method to calculate and return the Gibbs free energy
of the phase.
G_min_criteria() Method to calculate and return the Gibbs energy cri-
teria required for comparing phase stability.
G_reactive() Method to calculate and return the Gibbs free energy
of the phase on a reactive basis.
G_reactive_mass() Method to calculate and return mass Gibbs free en-
ergy on a reactive basis of the phase.
Gadolinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gadolinium, [atoms/s]
Gadolinium_atom_flow() Method to calculate and return the mole flow that is
Gadolinium, [mol/s]
Gadolinium_atom_fraction() Method to calculate and return the mole fraction that
is Gadolinium element, [-]
Gadolinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gadolinium element, [kg/s]
Gadolinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gadolinium element, [-]
Gallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gallium, [atoms/s]
Gallium_atom_flow() Method to calculate and return the mole flow that is
Gallium, [mol/s]
Gallium_atom_fraction() Method to calculate and return the mole fraction that
is Gallium element, [-]
Gallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gallium element, [kg/s]
Gallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gallium element, [-]
Germanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Germanium, [atoms/s]
Germanium_atom_flow() Method to calculate and return the mole flow that is
Germanium, [mol/s]
Germanium_atom_fraction() Method to calculate and return the mole fraction that
is Germanium element, [-]
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Germanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Germanium element, [kg/s]
Germanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Germanium element, [-]
Gold_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gold, [atoms/s]
Gold_atom_flow() Method to calculate and return the mole flow that is
Gold, [mol/s]
Gold_atom_fraction() Method to calculate and return the mole fraction that
is Gold element, [-]
Gold_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gold element, [kg/s]
Gold_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gold element, [-]
H() Method to calculate and return the enthalpy of the
phase.
H_C_ratio() Method to calculate and return the atomic ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_C_ratio_mass() Method to calculate and return the mass ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_dep_flow() Method to return the flow rate of the difference be-
tween the ideal-gas energy of this phase and the ac-
tual energy of the phase This method is only available
when the phase is linked to an EquilibriumStream.
H_dep_mass() Method to calculate and return the mass departure en-
thalpy of the phase.
H_dep_phi_consistency() Method to calculate and return a consistency check
between departure enthalpy, and the fugacity coeffi-
cients' temperature derivatives.
H_flow() Method to return the flow rate of enthalpy of this
phase.
H_formation_ideal_gas() Method to calculate and return the ideal-gas enthalpy
of formation of the phase (as if the phase was an ideal
gas).
H_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation enthalpy of the phase.
H_from_phi() Method to calculate and return the enthalpy of the
fluid as calculated from the ideal-gas enthalpy and the
the fugacity coefficients' temperature derivatives.
H_ideal_gas() Method to calculate and return the ideal-gas enthalpy
of the phase.
H_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
thalpy of the phase.
H_mass() Method to calculate and return mass enthalpy of the
phase.
H_phi_consistency() Method to calculate and return a consistency check
between ideal gas enthalpy behavior, and the fugacity
coefficients and their temperature derivatives.
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H_reactive() Method to calculate and return the enthalpy of the
phase on a reactive basis, using the Hfs values of the
phase.
H_reactive_mass() Method to calculate and return mass enthalpy on a
reactive basis of the phase.
Hafnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hafnium, [atoms/s]
Hafnium_atom_flow() Method to calculate and return the mole flow that is
Hafnium, [mol/s]
Hafnium_atom_fraction() Method to calculate and return the mole fraction that
is Hafnium element, [-]
Hafnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hafnium element, [kg/s]
Hafnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hafnium element, [-]
Hassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hassium, [atoms/s]
Hassium_atom_flow() Method to calculate and return the mole flow that is
Hassium, [mol/s]
Hassium_atom_fraction() Method to calculate and return the mole fraction that
is Hassium element, [-]
Hassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hassium element, [kg/s]
Hassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hassium element, [-]
Hc() Method to calculate and return the molar ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_lower() Method to calculate and return the molar ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_mass() Method to calculate and return the mass ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_normal() Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_lower_standard() Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
standard gas volume, [J/m^3]
Hc_mass() Method to calculate and return the mass ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_normal() Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_standard() Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
standard gas volume, [J/m^3]
Helium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Helium, [atoms/s]
Helium_atom_flow() Method to calculate and return the mole flow that is
Helium, [mol/s]
Helium_atom_fraction() Method to calculate and return the mole fraction that
is Helium element, [-]
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Helium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Helium element, [kg/s]
Helium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Helium element, [-]
Holmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Holmium, [atoms/s]
Holmium_atom_flow() Method to calculate and return the mole flow that is
Holmium, [mol/s]
Holmium_atom_fraction() Method to calculate and return the mole fraction that
is Holmium element, [-]
Holmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Holmium element, [kg/s]
Holmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Holmium element, [-]
Hsubs() Method to calculate and return the pure-component
enthalpy of sublimation of each species from the
thermo.phase_change.EnthalpySublimation
objects.
Hvaps() Method to calculate and return the pure-
component enthalpy of vaporization of each
species from the thermo.phase_change.
EnthalpyVaporization objects.
Hydrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hydrogen, [atoms/s]
Hydrogen_atom_flow() Method to calculate and return the mole flow that is
Hydrogen, [mol/s]
Hydrogen_atom_fraction() Method to calculate and return the mole fraction that
is Hydrogen element, [-]
Hydrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hydrogen element, [kg/s]
Hydrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hydrogen element, [-]
Indium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Indium, [atoms/s]
Indium_atom_flow() Method to calculate and return the mole flow that is
Indium, [mol/s]
Indium_atom_fraction() Method to calculate and return the mole fraction that
is Indium element, [-]
Indium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Indium element, [kg/s]
Indium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Indium element, [-]
Iodine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iodine, [atoms/s]
Iodine_atom_flow() Method to calculate and return the mole flow that is
Iodine, [mol/s]
Iodine_atom_fraction() Method to calculate and return the mole fraction that
is Iodine element, [-]
Iodine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iodine element, [kg/s]
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Iodine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iodine element, [-]
Iridium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iridium, [atoms/s]
Iridium_atom_flow() Method to calculate and return the mole flow that is
Iridium, [mol/s]
Iridium_atom_fraction() Method to calculate and return the mole fraction that
is Iridium element, [-]
Iridium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iridium element, [kg/s]
Iridium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iridium element, [-]
Iron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iron, [atoms/s]
Iron_atom_flow() Method to calculate and return the mole flow that is
Iron, [mol/s]
Iron_atom_fraction() Method to calculate and return the mole fraction that
is Iron element, [-]
Iron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iron element, [kg/s]
Iron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iron element, [-]
Joule_Thomson() Method to calculate and return the Joule-Thomson
coefficient of the phase.
Krypton_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Krypton, [atoms/s]
Krypton_atom_flow() Method to calculate and return the mole flow that is
Krypton, [mol/s]
Krypton_atom_fraction() Method to calculate and return the mole fraction that
is Krypton element, [-]
Krypton_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Krypton element, [kg/s]
Krypton_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Krypton element, [-]
Lanthanum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lanthanum, [atoms/s]
Lanthanum_atom_flow() Method to calculate and return the mole flow that is
Lanthanum, [mol/s]
Lanthanum_atom_fraction() Method to calculate and return the mole fraction that
is Lanthanum element, [-]
Lanthanum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lanthanum element, [kg/s]
Lanthanum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lanthanum element, [-]
Lawrencium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lawrencium, [atoms/s]
Lawrencium_atom_flow() Method to calculate and return the mole flow that is
Lawrencium, [mol/s]
Lawrencium_atom_fraction() Method to calculate and return the mole fraction that
is Lawrencium element, [-]
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Lawrencium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lawrencium element, [kg/s]
Lawrencium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lawrencium element, [-]
Lead_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lead, [atoms/s]
Lead_atom_flow() Method to calculate and return the mole flow that is
Lead, [mol/s]
Lead_atom_fraction() Method to calculate and return the mole fraction that
is Lead element, [-]
Lead_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lead element, [kg/s]
Lead_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lead element, [-]
Lithium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lithium, [atoms/s]
Lithium_atom_flow() Method to calculate and return the mole flow that is
Lithium, [mol/s]
Lithium_atom_fraction() Method to calculate and return the mole fraction that
is Lithium element, [-]
Lithium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lithium element, [kg/s]
Lithium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lithium element, [-]
Livermorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Livermorium, [atoms/s]
Livermorium_atom_flow() Method to calculate and return the mole flow that is
Livermorium, [mol/s]
Livermorium_atom_fraction() Method to calculate and return the mole fraction that
is Livermorium element, [-]
Livermorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Livermorium element, [kg/s]
Livermorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Livermorium element, [-]
Lutetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lutetium, [atoms/s]
Lutetium_atom_flow() Method to calculate and return the mole flow that is
Lutetium, [mol/s]
Lutetium_atom_fraction() Method to calculate and return the mole fraction that
is Lutetium element, [-]
Lutetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lutetium element, [kg/s]
Lutetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lutetium element, [-]
MW() Method to calculate and return molecular weight of
the phase.
MW_inv() Method to calculate and return inverse of molecular
weight of the phase.
Magnesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Magnesium, [atoms/s]
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Magnesium_atom_flow() Method to calculate and return the mole flow that is
Magnesium, [mol/s]
Magnesium_atom_fraction() Method to calculate and return the mole fraction that
is Magnesium element, [-]
Magnesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Magnesium element, [kg/s]
Magnesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Magnesium element, [-]
Manganese_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Manganese, [atoms/s]
Manganese_atom_flow() Method to calculate and return the mole flow that is
Manganese, [mol/s]
Manganese_atom_fraction() Method to calculate and return the mole fraction that
is Manganese element, [-]
Manganese_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Manganese element, [kg/s]
Manganese_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Manganese element, [-]
Meitnerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Meitnerium, [atoms/s]
Meitnerium_atom_flow() Method to calculate and return the mole flow that is
Meitnerium, [mol/s]
Meitnerium_atom_fraction() Method to calculate and return the mole fraction that
is Meitnerium element, [-]
Meitnerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Meitnerium element, [kg/s]
Meitnerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Meitnerium element, [-]
Mendelevium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mendelevium, [atoms/s]
Mendelevium_atom_flow() Method to calculate and return the mole flow that is
Mendelevium, [mol/s]
Mendelevium_atom_fraction() Method to calculate and return the mole fraction that
is Mendelevium element, [-]
Mendelevium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mendelevium element, [kg/s]
Mendelevium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mendelevium element, [-]
Mercury_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mercury, [atoms/s]
Mercury_atom_flow() Method to calculate and return the mole flow that is
Mercury, [mol/s]
Mercury_atom_fraction() Method to calculate and return the mole fraction that
is Mercury element, [-]
Mercury_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mercury element, [kg/s]
Mercury_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mercury element, [-]
Molybdenum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Molybdenum, [atoms/s]
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Molybdenum_atom_flow() Method to calculate and return the mole flow that is
Molybdenum, [mol/s]
Molybdenum_atom_fraction() Method to calculate and return the mole fraction that
is Molybdenum element, [-]
Molybdenum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Molybdenum element, [kg/s]
Molybdenum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Molybdenum element, [-]
Moscovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Moscovium, [atoms/s]
Moscovium_atom_flow() Method to calculate and return the mole flow that is
Moscovium, [mol/s]
Moscovium_atom_fraction() Method to calculate and return the mole fraction that
is Moscovium element, [-]
Moscovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Moscovium element, [kg/s]
Moscovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Moscovium element, [-]
Neodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neodymium, [atoms/s]
Neodymium_atom_flow() Method to calculate and return the mole flow that is
Neodymium, [mol/s]
Neodymium_atom_fraction() Method to calculate and return the mole fraction that
is Neodymium element, [-]
Neodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neodymium element, [kg/s]
Neodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neodymium element, [-]
Neon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neon, [atoms/s]
Neon_atom_flow() Method to calculate and return the mole flow that is
Neon, [mol/s]
Neon_atom_fraction() Method to calculate and return the mole fraction that
is Neon element, [-]
Neon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neon element, [kg/s]
Neon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neon element, [-]
Neptunium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neptunium, [atoms/s]
Neptunium_atom_flow() Method to calculate and return the mole flow that is
Neptunium, [mol/s]
Neptunium_atom_fraction() Method to calculate and return the mole fraction that
is Neptunium element, [-]
Neptunium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neptunium element, [kg/s]
Neptunium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neptunium element, [-]
Nickel_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nickel, [atoms/s]
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Nickel_atom_flow() Method to calculate and return the mole flow that is
Nickel, [mol/s]
Nickel_atom_fraction() Method to calculate and return the mole fraction that
is Nickel element, [-]
Nickel_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nickel element, [kg/s]
Nickel_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nickel element, [-]
Nihonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nihonium, [atoms/s]
Nihonium_atom_flow() Method to calculate and return the mole flow that is
Nihonium, [mol/s]
Nihonium_atom_fraction() Method to calculate and return the mole fraction that
is Nihonium element, [-]
Nihonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nihonium element, [kg/s]
Nihonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nihonium element, [-]
Niobium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Niobium, [atoms/s]
Niobium_atom_flow() Method to calculate and return the mole flow that is
Niobium, [mol/s]
Niobium_atom_fraction() Method to calculate and return the mole fraction that
is Niobium element, [-]
Niobium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Niobium element, [kg/s]
Niobium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Niobium element, [-]
Nitrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nitrogen, [atoms/s]
Nitrogen_atom_flow() Method to calculate and return the mole flow that is
Nitrogen, [mol/s]
Nitrogen_atom_fraction() Method to calculate and return the mole fraction that
is Nitrogen element, [-]
Nitrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nitrogen element, [kg/s]
Nitrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nitrogen element, [-]
Nobelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nobelium, [atoms/s]
Nobelium_atom_flow() Method to calculate and return the mole flow that is
Nobelium, [mol/s]
Nobelium_atom_fraction() Method to calculate and return the mole fraction that
is Nobelium element, [-]
Nobelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nobelium element, [kg/s]
Nobelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nobelium element, [-]
Oganesson_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oganesson, [atoms/s]
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Oganesson_atom_flow() Method to calculate and return the mole flow that is
Oganesson, [mol/s]
Oganesson_atom_fraction() Method to calculate and return the mole fraction that
is Oganesson element, [-]
Oganesson_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oganesson element, [kg/s]
Oganesson_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oganesson element, [-]
Osmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Osmium, [atoms/s]
Osmium_atom_flow() Method to calculate and return the mole flow that is
Osmium, [mol/s]
Osmium_atom_fraction() Method to calculate and return the mole fraction that
is Osmium element, [-]
Osmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Osmium element, [kg/s]
Osmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Osmium element, [-]
Oxygen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oxygen, [atoms/s]
Oxygen_atom_flow() Method to calculate and return the mole flow that is
Oxygen, [mol/s]
Oxygen_atom_fraction() Method to calculate and return the mole fraction that
is Oxygen element, [-]
Oxygen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oxygen element, [kg/s]
Oxygen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oxygen element, [-]
PIP() Method to calculate and return the phase identifica-
tion parameter of the phase.
P_max_at_V(V) Dummy method.
P_transitions() Dummy method.
Palladium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Palladium, [atoms/s]
Palladium_atom_flow() Method to calculate and return the mole flow that is
Palladium, [mol/s]
Palladium_atom_fraction() Method to calculate and return the mole fraction that
is Palladium element, [-]
Palladium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Palladium element, [kg/s]
Palladium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Palladium element, [-]
Phosphorus_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Phosphorus, [atoms/s]
Phosphorus_atom_flow() Method to calculate and return the mole flow that is
Phosphorus, [mol/s]
Phosphorus_atom_fraction() Method to calculate and return the mole fraction that
is Phosphorus element, [-]
Phosphorus_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Phosphorus element, [kg/s]
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Phosphorus_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Phosphorus element, [-]
Platinum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Platinum, [atoms/s]
Platinum_atom_flow() Method to calculate and return the mole flow that is
Platinum, [mol/s]
Platinum_atom_fraction() Method to calculate and return the mole fraction that
is Platinum element, [-]
Platinum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Platinum element, [kg/s]
Platinum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Platinum element, [-]
Plutonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Plutonium, [atoms/s]
Plutonium_atom_flow() Method to calculate and return the mole flow that is
Plutonium, [mol/s]
Plutonium_atom_fraction() Method to calculate and return the mole fraction that
is Plutonium element, [-]
Plutonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Plutonium element, [kg/s]
Plutonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Plutonium element, [-]
Pmc() Method to calculate and return the mechanical criti-
cal pressure of the phase.
Polonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Polonium, [atoms/s]
Polonium_atom_flow() Method to calculate and return the mole flow that is
Polonium, [mol/s]
Polonium_atom_fraction() Method to calculate and return the mole fraction that
is Polonium element, [-]
Polonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Polonium element, [kg/s]
Polonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Polonium element, [-]
Potassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Potassium, [atoms/s]
Potassium_atom_flow() Method to calculate and return the mole flow that is
Potassium, [mol/s]
Potassium_atom_fraction() Method to calculate and return the mole fraction that
is Potassium element, [-]
Potassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Potassium element, [kg/s]
Potassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Potassium element, [-]
Prandtl() Method to calculate and return the Prandtl number of
the phase
Praseodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Praseodymium, [atoms/s]
Praseodymium_atom_flow() Method to calculate and return the mole flow that is
Praseodymium, [mol/s]
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Praseodymium_atom_fraction() Method to calculate and return the mole fraction that
is Praseodymium element, [-]
Praseodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Praseodymium element, [kg/s]
Praseodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Praseodymium element, [-]
Promethium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Promethium, [atoms/s]
Promethium_atom_flow() Method to calculate and return the mole flow that is
Promethium, [mol/s]
Promethium_atom_fraction() Method to calculate and return the mole fraction that
is Promethium element, [-]
Promethium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Promethium element, [kg/s]
Promethium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Promethium element, [-]
Protactinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Protactinium, [atoms/s]
Protactinium_atom_flow() Method to calculate and return the mole flow that is
Protactinium, [mol/s]
Protactinium_atom_fraction() Method to calculate and return the mole fraction that
is Protactinium element, [-]
Protactinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Protactinium element, [kg/s]
Protactinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Protactinium element, [-]
Psats() Method to calculate and return the pure-component
vapor pressures of each species from the thermo.
vapor_pressure.VaporPressure objects.
Psubs() Method to calculate and return the pure-component
sublimation of each species from the thermo.
vapor_pressure.SublimationPressure ob-
jects.
Radium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radium, [atoms/s]
Radium_atom_flow() Method to calculate and return the mole flow that is
Radium, [mol/s]
Radium_atom_fraction() Method to calculate and return the mole fraction that
is Radium element, [-]
Radium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radium element, [kg/s]
Radium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radium element, [-]
Radon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radon, [atoms/s]
Radon_atom_flow() Method to calculate and return the mole flow that is
Radon, [mol/s]
Radon_atom_fraction() Method to calculate and return the mole fraction that
is Radon element, [-]
Radon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radon element, [kg/s]
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Radon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radon element, [-]
Rhenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhenium, [atoms/s]
Rhenium_atom_flow() Method to calculate and return the mole flow that is
Rhenium, [mol/s]
Rhenium_atom_fraction() Method to calculate and return the mole fraction that
is Rhenium element, [-]
Rhenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhenium element, [kg/s]
Rhenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhenium element, [-]
Rhodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhodium, [atoms/s]
Rhodium_atom_flow() Method to calculate and return the mole flow that is
Rhodium, [mol/s]
Rhodium_atom_fraction() Method to calculate and return the mole fraction that
is Rhodium element, [-]
Rhodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhodium element, [kg/s]
Rhodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhodium element, [-]
Roentgenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Roentgenium, [atoms/s]
Roentgenium_atom_flow() Method to calculate and return the mole flow that is
Roentgenium, [mol/s]
Roentgenium_atom_fraction() Method to calculate and return the mole fraction that
is Roentgenium element, [-]
Roentgenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Roentgenium element, [kg/s]
Roentgenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Roentgenium element, [-]
Rubidium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rubidium, [atoms/s]
Rubidium_atom_flow() Method to calculate and return the mole flow that is
Rubidium, [mol/s]
Rubidium_atom_fraction() Method to calculate and return the mole fraction that
is Rubidium element, [-]
Rubidium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rubidium element, [kg/s]
Rubidium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rubidium element, [-]
Ruthenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ruthenium, [atoms/s]
Ruthenium_atom_flow() Method to calculate and return the mole flow that is
Ruthenium, [mol/s]
Ruthenium_atom_fraction() Method to calculate and return the mole fraction that
is Ruthenium element, [-]
Ruthenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ruthenium element, [kg/s]
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Ruthenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ruthenium element, [-]
Rutherfordium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rutherfordium, [atoms/s]
Rutherfordium_atom_flow() Method to calculate and return the mole flow that is
Rutherfordium, [mol/s]
Rutherfordium_atom_fraction() Method to calculate and return the mole fraction that
is Rutherfordium element, [-]
Rutherfordium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rutherfordium element, [kg/s]
Rutherfordium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rutherfordium element, [-]
S() Method to calculate and return the entropy of the
phase.
SG() Method to calculate and return the standard liquid
specific gravity of the phase, using constant liquid
pure component densities not calculated by the phase
object, at 60 °F.
SG_gas() Method to calculate and return the specific gravity of
the phase with respect to a gas reference density.
S_dep_flow() Method to return the flow rate of the difference be-
tween the ideal-gas entropy of this phase and the ac-
tual entropy of the phase This method is only avail-
able when the phase is linked to an Equilibrium-
Stream.
S_dep_mass() Method to calculate and return the mass departure en-
tropy of the phase.
S_dep_phi_consistency() Method to calculate and return a consistency check
between ideal gas entropy behavior, and the fugacity
coefficients and their temperature derivatives.
S_flow() Method to return the flow rate of entropy of this
phase.
S_formation_ideal_gas() Method to calculate and return the ideal-gas entropy
of formation of the phase (as if the phase was an ideal
gas).
S_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation entropy of the phase.
S_from_phi() Method to calculate and return the entropy of the fluid
as calculated from the ideal-gas entropy and the the
fugacity coefficients' temperature derivatives.
S_ideal_gas() Method to calculate and return the ideal-gas entropy
of the phase.
S_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
tropy of the phase.
S_mass() Method to calculate and return mass entropy of the
phase.
S_phi_consistency() Method to calculate and return a consistency check
between ideal gas entropy behavior, and the fugacity
coefficients and their temperature derivatives.
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S_reactive() Method to calculate and return the entropy of the
phase on a reactive basis, using the Sfs values of the
phase.
S_reactive_mass() Method to calculate and return mass entropy on a re-
active basis of the phase.
Samarium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Samarium, [atoms/s]
Samarium_atom_flow() Method to calculate and return the mole flow that is
Samarium, [mol/s]
Samarium_atom_fraction() Method to calculate and return the mole fraction that
is Samarium element, [-]
Samarium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Samarium element, [kg/s]
Samarium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Samarium element, [-]
Scandium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Scandium, [atoms/s]
Scandium_atom_flow() Method to calculate and return the mole flow that is
Scandium, [mol/s]
Scandium_atom_fraction() Method to calculate and return the mole fraction that
is Scandium element, [-]
Scandium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Scandium element, [kg/s]
Scandium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Scandium element, [-]
Seaborgium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Seaborgium, [atoms/s]
Seaborgium_atom_flow() Method to calculate and return the mole flow that is
Seaborgium, [mol/s]
Seaborgium_atom_fraction() Method to calculate and return the mole fraction that
is Seaborgium element, [-]
Seaborgium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Seaborgium element, [kg/s]
Seaborgium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Seaborgium element, [-]
Selenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Selenium, [atoms/s]
Selenium_atom_flow() Method to calculate and return the mole flow that is
Selenium, [mol/s]
Selenium_atom_fraction() Method to calculate and return the mole fraction that
is Selenium element, [-]
Selenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Selenium element, [kg/s]
Selenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Selenium element, [-]
Silicon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silicon, [atoms/s]
Silicon_atom_flow() Method to calculate and return the mole flow that is
Silicon, [mol/s]
Silicon_atom_fraction() Method to calculate and return the mole fraction that
is Silicon element, [-]
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Silicon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silicon element, [kg/s]
Silicon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silicon element, [-]
Silver_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silver, [atoms/s]
Silver_atom_flow() Method to calculate and return the mole flow that is
Silver, [mol/s]
Silver_atom_fraction() Method to calculate and return the mole fraction that
is Silver element, [-]
Silver_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silver element, [kg/s]
Silver_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silver element, [-]
Sodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sodium, [atoms/s]
Sodium_atom_flow() Method to calculate and return the mole flow that is
Sodium, [mol/s]
Sodium_atom_fraction() Method to calculate and return the mole fraction that
is Sodium element, [-]
Sodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sodium element, [kg/s]
Sodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sodium element, [-]
Strontium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Strontium, [atoms/s]
Strontium_atom_flow() Method to calculate and return the mole flow that is
Strontium, [mol/s]
Strontium_atom_fraction() Method to calculate and return the mole fraction that
is Strontium element, [-]
Strontium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Strontium element, [kg/s]
Strontium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Strontium element, [-]
Sulfur_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sulfur, [atoms/s]
Sulfur_atom_flow() Method to calculate and return the mole flow that is
Sulfur, [mol/s]
Sulfur_atom_fraction() Method to calculate and return the mole fraction that
is Sulfur element, [-]
Sulfur_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sulfur element, [kg/s]
Sulfur_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sulfur element, [-]
T_max_at_V(V) Method to calculate the maximum temperature the
phase can create at a constant volume, if one exists;
returns None otherwise.
Tantalum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tantalum, [atoms/s]
Tantalum_atom_flow() Method to calculate and return the mole flow that is
Tantalum, [mol/s]
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Tantalum_atom_fraction() Method to calculate and return the mole fraction that
is Tantalum element, [-]
Tantalum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tantalum element, [kg/s]
Tantalum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tantalum element, [-]
Technetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Technetium, [atoms/s]
Technetium_atom_flow() Method to calculate and return the mole flow that is
Technetium, [mol/s]
Technetium_atom_fraction() Method to calculate and return the mole fraction that
is Technetium element, [-]
Technetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Technetium element, [kg/s]
Technetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Technetium element, [-]
Tellurium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tellurium, [atoms/s]
Tellurium_atom_flow() Method to calculate and return the mole flow that is
Tellurium, [mol/s]
Tellurium_atom_fraction() Method to calculate and return the mole fraction that
is Tellurium element, [-]
Tellurium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tellurium element, [kg/s]
Tellurium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tellurium element, [-]
Tennessine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tennessine, [atoms/s]
Tennessine_atom_flow() Method to calculate and return the mole flow that is
Tennessine, [mol/s]
Tennessine_atom_fraction() Method to calculate and return the mole fraction that
is Tennessine element, [-]
Tennessine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tennessine element, [kg/s]
Tennessine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tennessine element, [-]
Terbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Terbium, [atoms/s]
Terbium_atom_flow() Method to calculate and return the mole flow that is
Terbium, [mol/s]
Terbium_atom_fraction() Method to calculate and return the mole fraction that
is Terbium element, [-]
Terbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Terbium element, [kg/s]
Terbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Terbium element, [-]
Thallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thallium, [atoms/s]
Thallium_atom_flow() Method to calculate and return the mole flow that is
Thallium, [mol/s]
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Thallium_atom_fraction() Method to calculate and return the mole fraction that
is Thallium element, [-]
Thallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thallium element, [kg/s]
Thallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thallium element, [-]
Thorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thorium, [atoms/s]
Thorium_atom_flow() Method to calculate and return the mole flow that is
Thorium, [mol/s]
Thorium_atom_fraction() Method to calculate and return the mole fraction that
is Thorium element, [-]
Thorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thorium element, [kg/s]
Thorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thorium element, [-]
Thulium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thulium, [atoms/s]
Thulium_atom_flow() Method to calculate and return the mole flow that is
Thulium, [mol/s]
Thulium_atom_fraction() Method to calculate and return the mole fraction that
is Thulium element, [-]
Thulium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thulium element, [kg/s]
Thulium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thulium element, [-]
Tin_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tin, [atoms/s]
Tin_atom_flow() Method to calculate and return the mole flow that is
Tin, [mol/s]
Tin_atom_fraction() Method to calculate and return the mole fraction that
is Tin element, [-]
Tin_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tin element, [kg/s]
Tin_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tin element, [-]
Titanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Titanium, [atoms/s]
Titanium_atom_flow() Method to calculate and return the mole flow that is
Titanium, [mol/s]
Titanium_atom_fraction() Method to calculate and return the mole fraction that
is Titanium element, [-]
Titanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Titanium element, [kg/s]
Titanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Titanium element, [-]
Tmc() Method to calculate and return the mechanical criti-
cal temperature of the phase.
Tungsten_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tungsten, [atoms/s]
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Tungsten_atom_flow() Method to calculate and return the mole flow that is
Tungsten, [mol/s]
Tungsten_atom_fraction() Method to calculate and return the mole fraction that
is Tungsten element, [-]
Tungsten_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tungsten element, [kg/s]
Tungsten_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tungsten element, [-]
U() Method to calculate and return the internal energy of
the phase.
U_dep() Method to calculate and return the departure internal
energy of the phase.
U_dep_flow() Method to return the flow rate of the difference be-
tween the ideal-gas internal energy of this phase and
the actual internal energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
U_dep_mass() Method to calculate and return the departure mass in-
ternal energy of the phase.
U_flow() Method to return the flow rate of internal energy of
this phase.
U_formation_ideal_gas() Method to calculate and return the ideal-gas internal
energy of formation of the phase (as if the phase was
an ideal gas).
U_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass internal energy of the phase.
U_ideal_gas() Method to calculate and return the ideal-gas internal
energy of the phase.
U_ideal_gas_mass() Method to calculate and return the mass ideal-gas in-
ternal energy of the phase.
U_mass() Method to calculate and return mass internal energy
of the phase.
U_reactive() Method to calculate and return the internal energy of
the phase on a reactive basis.
U_reactive_mass() Method to calculate and return mass internal energy
on a reactive basis of the phase.
Uranium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Uranium, [atoms/s]
Uranium_atom_flow() Method to calculate and return the mole flow that is
Uranium, [mol/s]
Uranium_atom_fraction() Method to calculate and return the mole fraction that
is Uranium element, [-]
Uranium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Uranium element, [kg/s]
Uranium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Uranium element, [-]
V() Method to return the molar volume of the phase.
V_dep() Method to calculate and return the departure (from
ideal gas behavior) molar volume of the phase.
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V_from_phi() Method to calculate and return the molar volume of
the fluid as calculated from the pressure derivatives
of fugacity coefficients.
V_gas() Method to calculate and return the ideal-gas molar
volume of the phase at the chosen reference tempera-
ture and pressure, according to the temperature vari-
able T_gas_ref and pressure variable P_gas_ref of
the thermo.bulk.BulkSettings.
V_gas_normal() Method to calculate and return the ideal-gas mo-
lar volume of the phase at the normal temperature
and pressure, according to the temperature variable
T_normal and pressure variable P_normal of the
thermo.bulk.BulkSettings.
V_gas_standard() Method to calculate and return the ideal-gas mo-
lar volume of the phase at the standard temperature
and pressure, according to the temperature variable
T_standard and pressure variable P_standard of the
thermo.bulk.BulkSettings.
V_ideal_gas() Method to calculate and return the ideal-gas molar
volume of the phase.
V_iter([force]) Method to calculate and return the volume of the
phase in a way suitable for a TV resolution to con-
verge on the same pressure.
V_liquid_ref () Method to calculate and return the liquid refer-
ence molar volume according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
V_mass() Method to calculate and return the specific volume of
the phase.
V_phi_consistency() Method to calculate and return a consistency check
between molar volume, and the fugacity coefficients'
pressures derivatives.
Vanadium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Vanadium, [atoms/s]
Vanadium_atom_flow() Method to calculate and return the mole flow that is
Vanadium, [mol/s]
Vanadium_atom_fraction() Method to calculate and return the mole fraction that
is Vanadium element, [-]
Vanadium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Vanadium element, [kg/s]
Vanadium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Vanadium element, [-]
Vfgs() Method to calculate and return the ideal-gas volume
fractions of the components of the phase.
Vfls() Method to calculate and return the ideal-liquid vol-
ume fractions of the components of the phase,
using the standard liquid densities at the tem-
perature variable T_liquid_volume_ref of thermo.
bulk.BulkSettings and the composition of the
phase.
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Vls() Method to calculate and return the pure-component
liquid temperature-dependent molar volume of each
species from the thermo.volume.VolumeLiquid
objects.
Vmc() Method to calculate and return the mechanical criti-
cal volume of the phase.
Vss() Method to calculate and return the pure-component
solid temperature-dependent molar volume of each
species from the thermo.volume.VolumeSolid
objects.
Wobbe_index() Method to calculate and return the molar Wobbe in-
dex of the object, [J/mol].
Wobbe_index_lower() Method to calculate and return the molar lower
Wobbe index of the
Wobbe_index_lower_mass() Method to calculate and return the lower mass Wobbe
index of the object, [J/kg].
Wobbe_index_lower_normal() Method to calculate and return the volumetric normal
lower Wobbe index of the object, [J/m^3].
Wobbe_index_lower_standard() Method to calculate and return the volumetric stan-
dard lower Wobbe index of the object, [J/m^3].
Wobbe_index_mass() Method to calculate and return the mass Wobbe index
of the object, [J/kg].
Wobbe_index_normal() Method to calculate and return the volumetric normal
Wobbe index of the object, [J/m^3].
Wobbe_index_standard() Method to calculate and return the volumetric stan-
dard Wobbe index of the object, [J/m^3].
Xenon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Xenon, [atoms/s]
Xenon_atom_flow() Method to calculate and return the mole flow that is
Xenon, [mol/s]
Xenon_atom_fraction() Method to calculate and return the mole fraction that
is Xenon element, [-]
Xenon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Xenon element, [kg/s]
Xenon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Xenon element, [-]
Ytterbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ytterbium, [atoms/s]
Ytterbium_atom_flow() Method to calculate and return the mole flow that is
Ytterbium, [mol/s]
Ytterbium_atom_fraction() Method to calculate and return the mole fraction that
is Ytterbium element, [-]
Ytterbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ytterbium element, [kg/s]
Ytterbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ytterbium element, [-]
Yttrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Yttrium, [atoms/s]
Yttrium_atom_flow() Method to calculate and return the mole flow that is
Yttrium, [mol/s]
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Yttrium_atom_fraction() Method to calculate and return the mole fraction that
is Yttrium element, [-]
Yttrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Yttrium element, [kg/s]
Yttrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Yttrium element, [-]
Z() Method to calculate and return the compressibility
factor of the phase.
Zinc_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zinc, [atoms/s]
Zinc_atom_flow() Method to calculate and return the mole flow that is
Zinc, [mol/s]
Zinc_atom_fraction() Method to calculate and return the mole fraction that
is Zinc element, [-]
Zinc_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zinc element, [kg/s]
Zinc_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zinc element, [-]
Zirconium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zirconium, [atoms/s]
Zirconium_atom_flow() Method to calculate and return the mole flow that is
Zirconium, [mol/s]
Zirconium_atom_fraction() Method to calculate and return the mole fraction that
is Zirconium element, [-]
Zirconium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zirconium element, [kg/s]
Zirconium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zirconium element, [-]
Zmc() Method to calculate and return the mechanical criti-
cal compressibility of the phase.
activities() Method to calculate and return the activities of each
component in the phase [-].
alpha() Method to calculate and return the thermal diffusivity
of the phase.
ammonia_molar_weight() Method to calculate and return the effective quantiy
of ammonia in the phase as a molar weight, [g/mol].
ammonia_partial_pressure() Method to calculate and return the ideal partial pres-
sure of ammonia, [Pa]
argon_molar_weight() Method to calculate and return the effective quantiy
of argon in the phase as a molar weight, [g/mol].
argon_partial_pressure() Method to calculate and return the ideal partial pres-
sure of argon, [Pa]
as_json() Method to create a JSON-friendly serialization of the
phase which can be stored, and reloaded later.
atom_content() Method to calculate and return the number of moles
of each atom in the phase per mole of the phase; re-
turns a dictionary of atom counts, containing only
those elements who are present.
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atom_count_flows() Method to calculate and return the atom count flow
rates of the phase; returns a dictionary of atom
count flows, containing only those elements who are
present.
atom_flows() Method to calculate and return the atomic flow rates
of the phase; returns a dictionary of atom flows, con-
taining only those elements who are present.
atom_fractions() Method to calculate and return the atomic composi-
tion of the phase; returns a dictionary of atom frac-
tion (by count), containing only those elements who
are present.
atom_mass_flows() Method to calculate and return the atomic mass flow
rates of the phase; returns a dictionary of atom
mass flows, containing only those elements who are
present.
atom_mass_fractions() Method to calculate and return the atomic mass frac-
tions of the phase; returns a dictionary of atom frac-
tion (by mass), containing only those elements who
arxe present.
carbon_dioxide_molar_weight() Method to calculate and return the effective quantiy
of carbon_dioxide in the phase as a molar weight,
[g/mol].
carbon_dioxide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of carbon_dioxide, [Pa]
chemical_potential() Method to calculate and return the chemical poten-
tials of each component in the phase [-].
concentrations() Method to return the molar concentrations of each
component in the phase in units of mol/m^3.
concentrations_mass() Method to return the mass concentrations of each
component in the phase in units of kg/m^3.
d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the phase.
d2P_dTdV() Method to calculate and return the second derivative
of pressure with respect to temperature and volume
of the phase.
d2P_dTdrho() Method to calculate and return the temperature
derivative and then molar density derivative of the
pressure of the phase.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the phase.
d2P_dVdT() Method to calculate and return the second derivative
of pressure with respect to temperature and volume
of the phase.
d2P_drho2() Method to calculate and return the second molar den-
sity derivative of pressure of the phase.
d2T_dP2() Method to calculate and return the constant-volume
second pressure derivative of temperature of the
phase.
d2T_dP2_V() Method to calculate and return the constant-volume
second pressure derivative of temperature of the
phase.
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d2T_dPdV() Method to calculate and return the derivative of pres-
sure and then the derivative of volume of temperature
of the phase.
d2T_dPdrho() Method to calculate and return the pressure derivative
and then molar density derivative of the temperature
of the phase.
d2T_dV2() Method to calculate and return the constant-pressure
second volume derivative of temperature of the
phase.
d2T_dV2_P() Method to calculate and return the constant-pressure
second volume derivative of temperature of the
phase.
d2T_dVdP() Method to calculate and return the derivative of pres-
sure and then the derivative of volume of temperature
of the phase.
d2T_drho2() Method to calculate and return the second molar den-
sity derivative of temperature of the phase.
d2V_dP2() Method to calculate and return the constant-
temperature pressure derivative of volume of the
phase.
d2V_dP2_T() Method to calculate and return the constant-
temperature pressure derivative of volume of the
phase.
d2V_dPdT() Method to calculate and return the derivative of pres-
sure and then the derivative of temperature of volume
of the phase.
d2V_dT2() Method to calculate and return the constant-pressure
second temperature derivative of volume of the
phase.
d2V_dT2_P() Method to calculate and return the constant-pressure
second temperature derivative of volume of the
phase.
d2V_dTdP() Method to calculate and return the derivative of pres-
sure and then the derivative of temperature of volume
of the phase.
d2rho_dP2() Method to calculate and return the second pressure
derivative of molar density of the phase.
d2rho_dPdT() Method to calculate and return the pressure derivative
and then temperature derivative of the molar density
of the phase.
d2rho_dT2() Method to calculate and return the second tempera-
ture derivative of molar density of the phase.
dA_dP() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_V() Method to calculate and return the constant-volume
pressure derivative of Helmholtz energy.
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dA_dT() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_V() Method to calculate and return the constant-volume
temperature derivative of Helmholtz energy.
dA_dV_P() Method to calculate and return the constant-pressure
volume derivative of Helmholtz energy.
dA_dV_T() Method to calculate and return the constant-
temperature volume derivative of Helmholtz energy.
dA_mass_dP([prop]) Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_T([prop]) Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_V([prop]) Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
volume.
dA_mass_dT([prop]) Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_V([prop]) Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant volume.
dA_mass_dV_P([prop]) Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
pressure.
dA_mass_dV_T([prop]) Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
temperature.
dCpigs_dT_pure() Method to calculate and return the first temperature
derivative of ideal-gas heat capacities of every com-
ponent in the phase.
dCv_dP_T() Method to calculate the pressure derivative of Cv,
constant volume heat capacity, at constant tempera-
ture.
dCv_dT_P() Method to calculate the temperature derivative of Cv,
constant volume heat capacity, at constant pressure.
dCv_mass_dP_T([prop]) Method to calculate and return the pressure derivative
of mass Constant-volume heat capacity of the phase
at constant temperature.
dCv_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass Constant-volume heat capacity of
the phase at constant pressure.
dG_dP() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
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dG_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
dG_dP_V() Method to calculate and return the constant-volume
pressure derivative of Gibbs free energy.
dG_dT() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_V() Method to calculate and return the constant-volume
temperature derivative of Gibbs free energy.
dG_dV_P() Method to calculate and return the constant-pressure
volume derivative of Gibbs free energy.
dG_dV_T() Method to calculate and return the constant-
temperature volume derivative of Gibbs free energy.
dG_mass_dP([prop]) Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
dG_mass_dP_T([prop]) Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
dG_mass_dP_V([prop]) Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
volume.
dG_mass_dT([prop]) Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_V([prop]) Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant volume.
dG_mass_dV_P([prop]) Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
pressure.
dG_mass_dV_T([prop]) Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
temperature.
dH_dP_T() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dH_dT_P() Method to calculate and return the temperature
derivative of enthalpy of the phase at constant pres-
sure.
dH_dns() Method to calculate and return the mole number
derivative of the enthalpy of the phase.
dH_mass_dP([prop]) Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
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dH_mass_dP_T([prop]) Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
dH_mass_dP_V([prop]) Method to calculate and return the pressure derivative
of mass enthalpy of the phase at constant volume.
dH_mass_dT([prop]) Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_V([prop]) Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
volume.
dH_mass_dV_P([prop]) Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant pressure.
dH_mass_dV_T([prop]) Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant tempera-
ture.
dP_dP_A([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of pressure of the phase at constant Helmholtz energy.
dP_dP_G([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of pressure of the phase at constant Gibbs energy.
dP_dP_H([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of pressure of the phase at constant enthalpy.
dP_dP_S([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of pressure of the phase at constant entropy.
dP_dP_T() Method to calculate and return the pressure derivative
of pressure of the phase at constant temperature.
dP_dP_U([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of pressure of the phase at constant internal energy.
dP_dP_V() Method to calculate and return the pressure derivative
of pressure of the phase at constant volume.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the phase.
dP_dT_A([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of pressure of the phase at constant
Helmholtz energy.
dP_dT_G([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of pressure of the phase at constant Gibbs
energy.
dP_dT_H([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
thalpy.
dP_dT_P() Method to calculate and return the temperature
derivative of temperature of the phase at constant
pressure.
dP_dT_S([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
tropy.
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dP_dT_U([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of pressure of the phase at constant internal
energy.
dP_dV() Method to calculate and return the first volume
derivative of pressure of the phase.
dP_dV_A([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of pressure of the phase at constant Helmholtz energy.
dP_dV_G([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of pressure of the phase at constant Gibbs energy.
dP_dV_H([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of pressure of the phase at constant enthalpy.
dP_dV_P() Method to calculate and return the volume derivative
of pressure of the phase at constant pressure.
dP_dV_S([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of pressure of the phase at constant entropy.
dP_dV_U([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of pressure of the phase at constant internal energy.
dP_drho() Method to calculate and return the molar density
derivative of pressure of the phase.
dP_drho_A([property, differentiate_by, ...]) Method to calculate and return the density derivative
of pressure of the phase at constant Helmholtz energy.
dP_drho_G([property, differentiate_by, ...]) Method to calculate and return the density derivative
of pressure of the phase at constant Gibbs energy.
dP_drho_H([property, differentiate_by, ...]) Method to calculate and return the density derivative
of pressure of the phase at constant enthalpy.
dP_drho_S([property, differentiate_by, ...]) Method to calculate and return the density derivative
of pressure of the phase at constant entropy.
dP_drho_U([property, differentiate_by, ...]) Method to calculate and return the density derivative
of pressure of the phase at constant internal energy.
dS_dP_T() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
dS_dV_P() Method to calculate and return the volume derivative
of entropy of the phase at constant pressure.
dS_dV_T() Method to calculate and return the volume derivative
of entropy of the phase at constant temperature.
dS_dns() Method to calculate and return the mole number
derivative of the entropy of the phase.
dS_mass_dP([prop]) Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_T([prop]) Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_V([prop]) Method to calculate and return the pressure derivative
of mass entropy of the phase at constant volume.
dS_mass_dT([prop]) Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
dS_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
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dS_mass_dT_V([prop]) Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
volume.
dS_mass_dV_P([prop]) Method to calculate and return the volume derivative
of mass entropy of the phase at constant pressure.
dS_mass_dV_T([prop]) Method to calculate and return the volume derivative
of mass entropy of the phase at constant temperature.
dT_dP() Method to calculate and return the constant-volume
pressure derivative of temperature of the phase.
dT_dP_A([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_dP_G([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of temperature of the phase at constant Gibbs energy.
dT_dP_H([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of temperature of the phase at constant enthalpy.
dT_dP_S([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of temperature of the phase at constant entropy.
dT_dP_T() Method to calculate and return the pressure derivative
of temperature of the phase at constant temperature.
dT_dP_U([property, differentiate_by, ...]) Method to calculate and return the pressure deriva-
tive of temperature of the phase at constant internal
energy.
dT_dP_V() Method to calculate and return the constant-volume
pressure derivative of temperature of the phase.
dT_dT_A([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of temperature of the phase at constant
Helmholtz energy.
dT_dT_G([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of temperature of the phase at constant
Gibbs energy.
dT_dT_H([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
thalpy.
dT_dT_P() Method to calculate and return the temperature
derivative of temperature of the phase at constant
pressure.
dT_dT_S([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
tropy.
dT_dT_U([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of temperature of the phase at constant in-
ternal energy.
dT_dT_V() Method to calculate and return the temperature
derivative of temperature of the phase at constant vol-
ume.
dT_dV() Method to calculate and return the constant-pressure
volume derivative of temperature of the phase.
dT_dV_A([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of temperature of the phase at constant Helmholtz en-
ergy.
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dT_dV_G([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of temperature of the phase at constant Gibbs energy.
dT_dV_H([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of temperature of the phase at constant enthalpy.
dT_dV_P() Method to calculate and return the constant-pressure
volume derivative of temperature of the phase.
dT_dV_S([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of temperature of the phase at constant entropy.
dT_dV_T() Method to calculate and return the volume derivative
of temperature of the phase at constant temperature.
dT_dV_U([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of temperature of the phase at constant internal en-
ergy.
dT_drho() Method to calculate and return the molar density
derivative of temperature of the phase.
dT_drho_A([property, differentiate_by, ...]) Method to calculate and return the density derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_drho_G([property, differentiate_by, ...]) Method to calculate and return the density derivative
of temperature of the phase at constant Gibbs energy.
dT_drho_H([property, differentiate_by, ...]) Method to calculate and return the density derivative
of temperature of the phase at constant enthalpy.
dT_drho_S([property, differentiate_by, ...]) Method to calculate and return the density derivative
of temperature of the phase at constant entropy.
dT_drho_U([property, differentiate_by, ...]) Method to calculate and return the density derivative
of temperature of the phase at constant internal en-
ergy.
dU_dP() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_T() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_V() Method to calculate and return the constant-volume
pressure derivative of internal energy.
dU_dT() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_P() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_V() Method to calculate and return the constant-volume
temperature derivative of internal energy.
dU_dV_P() Method to calculate and return the constant-pressure
volume derivative of internal energy.
dU_dV_T() Method to calculate and return the constant-
temperature volume derivative of internal energy.
dU_mass_dP([prop]) Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
dU_mass_dP_T([prop]) Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
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dU_mass_dP_V([prop]) Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
volume.
dU_mass_dT([prop]) Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_P([prop]) Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_V([prop]) Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant volume.
dU_mass_dV_P([prop]) Method to calculate and return the volume derivative
of mass internal energy of the phase at constant pres-
sure.
dU_mass_dV_T([prop]) Method to calculate and return the volume derivative
of mass internal energy of the phase at constant tem-
perature.
dV_dP() Method to calculate and return the constant-
temperature pressure derivative of volume of the
phase.
dV_dP_A([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of volume of the phase at constant Helmholtz energy.
dV_dP_G([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of volume of the phase at constant Gibbs energy.
dV_dP_H([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of volume of the phase at constant enthalpy.
dV_dP_S([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of volume of the phase at constant entropy.
dV_dP_T() Method to calculate and return the constant-
temperature pressure derivative of volume of the
phase.
dV_dP_U([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of volume of the phase at constant internal energy.
dV_dP_V() Method to calculate and return the volume derivative
of pressure of the phase at constant volume.
dV_dT() Method to calculate and return the constant-pressure
temperature derivative of volume of the phase.
dV_dT_A([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of volume of the phase at constant
Helmholtz energy.
dV_dT_G([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of volume of the phase at constant Gibbs
energy.
dV_dT_H([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of volume of the phase at constant en-
thalpy.
dV_dT_P() Method to calculate and return the constant-pressure
temperature derivative of volume of the phase.
dV_dT_S([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of volume of the phase at constant entropy.
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dV_dT_U([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of volume of the phase at constant inter-
nal energy.
dV_dT_V() Method to calculate and return the temperature
derivative of volume of the phase at constant volume.
dV_dV_A([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of volume of the phase at constant Helmholtz energy.
dV_dV_G([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of volume of the phase at constant Gibbs energy.
dV_dV_H([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of volume of the phase at constant enthalpy.
dV_dV_P() Method to calculate and return the volume derivative
of volume of the phase at constant pressure.
dV_dV_S([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of volume of the phase at constant entropy.
dV_dV_T() Method to calculate and return the volume derivative
of volume of the phase at constant temperature.
dV_dV_U([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of volume of the phase at constant internal energy.
dV_dns() Method to calculate and return the mole number
derivatives of the molar volume V of the phase.
dV_drho_A([property, differentiate_by, ...]) Method to calculate and return the density derivative
of volume of the phase at constant Helmholtz energy.
dV_drho_G([property, differentiate_by, ...]) Method to calculate and return the density derivative
of volume of the phase at constant Gibbs energy.
dV_drho_H([property, differentiate_by, ...]) Method to calculate and return the density derivative
of volume of the phase at constant enthalpy.
dV_drho_S([property, differentiate_by, ...]) Method to calculate and return the density derivative
of volume of the phase at constant entropy.
dV_drho_U([property, differentiate_by, ...]) Method to calculate and return the density derivative
of volume of the phase at constant internal energy.
dV_dzs() Method to calculate and return the mole fraction
derivatives of the molar volume V of the phase.
dZ_dP() Method to calculate and return the pressure derivative
of compressibility of the phase.
dZ_dT() Method to calculate and return the temperature
derivative of compressibility of the phase.
dZ_dV() Method to calculate and return the volume derivative
of compressibility of the phase.
dZ_dns() Method to calculate and return the mole number
derivatives of the compressibility factor Z of the
phase.
dZ_dzs() Method to calculate and return the mole fraction
derivatives of the compressibility factor Z of the
phase.
dfugacities_dP() Method to calculate and return the pressure derivative
of the fugacities of the components in the phase.
dfugacities_dT() Method to calculate and return the temperature
derivative of fugacities of the phase.
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dfugacities_dns() Method to calculate and return the mole number
derivative of the fugacities of the components in the
phase.
dfugacity_dP() Method to calculate and return the pressure deriva-
tive of fugacity of the phase; provided the phase is 1
component.
dfugacity_dT() Method to calculate and return the temperature
derivative of fugacity of the phase; provided the
phase is 1 component.
disobaric_expansion_dP() Method to calculate and return the pressure derivative
of isobatic expansion coefficient of the phase.
disobaric_expansion_dT() Method to calculate and return the temperature
derivative of isobatic expansion coefficient of the
phase.
disothermal_compressibility_dT() Method to calculate and return the temperature
derivative of isothermal compressibility of the phase.
dkappa_dT() Method to calculate and return the temperature
derivative of isothermal compressibility of the phase.
dlnfugacities_dns() Method to calculate and return the mole number
derivative of the log of fugacities of the components
in the phase.
dlnfugacities_dzs() Method to calculate and return the mole fraction
derivative of the log of fugacities of the components
in the phase.
dlnphis_dP() Method to calculate and return the pressure derivative
of the log of fugacity coefficients of each component
in the phase.
dlnphis_dT() Method to calculate and return the temperature
derivative of the log of fugacity coefficients of each
component in the phase.
dnV_dns() Method to calculate and return the partial mole num-
ber derivatives of the molar volume V of the phase.
dphis_dP() Method to calculate and return the pressure derivative
of fugacity coefficients of the phase.
dphis_dT() Method to calculate and return the temperature
derivative of fugacity coefficients of the phase.
dphis_dzs() Method to calculate and return the molar composition
derivative of fugacity coefficients of the phase.
drho_dP() Method to calculate and return the pressure derivative
of molar density of the phase.
drho_dP_A([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of density of the phase at constant Helmholtz energy.
drho_dP_G([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of density of the phase at constant Gibbs energy.
drho_dP_H([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of density of the phase at constant enthalpy.
drho_dP_S([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of density of the phase at constant entropy.
drho_dP_U([property, differentiate_by, ...]) Method to calculate and return the pressure derivative
of density of the phase at constant internal energy.
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drho_dT() Method to calculate and return the temperature
derivative of molar density of the phase.
drho_dT_A([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of density of the phase at constant
Helmholtz energy.
drho_dT_G([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of density of the phase at constant Gibbs
energy.
drho_dT_H([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of density of the phase at constant en-
thalpy.
drho_dT_S([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of density of the phase at constant entropy.
drho_dT_U([property, differentiate_by, ...]) Method to calculate and return the temperature
derivative of density of the phase at constant internal
energy.
drho_dT_V() Method to calculate and return the temperature
derivative of molar density of the phase at constant
volume.
drho_dV_A([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of density of the phase at constant Helmholtz energy.
drho_dV_G([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of density of the phase at constant Gibbs energy.
drho_dV_H([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of density of the phase at constant enthalpy.
drho_dV_S([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of density of the phase at constant entropy.
drho_dV_T() Method to calculate and return the volume derivative
of molar density of the phase.
drho_dV_U([property, differentiate_by, ...]) Method to calculate and return the volume derivative
of density of the phase at constant internal energy.
drho_drho_A([property, differentiate_by, ...]) Method to calculate and return the density derivative
of density of the phase at constant Helmholtz energy.
drho_drho_G([property, differentiate_by, ...]) Method to calculate and return the density derivative
of density of the phase at constant Gibbs energy.
drho_drho_H([property, differentiate_by, ...]) Method to calculate and return the density derivative
of density of the phase at constant enthalpy.
drho_drho_S([property, differentiate_by, ...]) Method to calculate and return the density derivative
of density of the phase at constant entropy.
drho_drho_U([property, differentiate_by, ...]) Method to calculate and return the density derivative
of density of the phase at constant internal energy.
drho_mass_dP() Method to calculate the mass density derivative with
respect to pressure, at constant temperature.
drho_mass_dT() Method to calculate the mass density derivative with
respect to temperature, at constant pressure.
dspeed_of_sound_dP_T() Method to calculate the pressure derivative of speed
of sound at constant temperature in molar units.
dspeed_of_sound_dT_P() Method to calculate the temperature derivative of
speed of sound at constant pressure in molar units.
from_json(json_repr) Method to create a phase from a JSON serialization
of another phase.
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fugacities() Method to calculate and return the fugacities of the
phase.
fugacities_at_zs(zs[, most_stable]) Method to directly calculate the figacities at a differ-
ent composition than the current phase.
fugacities_lowest_Gibbs() Method to calculate and return the fugacities of the
phase.
fugacity() Method to calculate and return the fugacity of the
phase; provided the phase is 1 component.
gammas() Method to calculate and return the activity coeffi-
cients of the phase, [-].
gammas_infinite_dilution() Calculate and return the infinite dilution activity co-
efficients of each component.
helium_molar_weight() Method to calculate and return the effective quantiy
of helium in the phase as a molar weight, [g/mol].
helium_partial_pressure() Method to calculate and return the ideal partial pres-
sure of helium, [Pa]
humidity_ratio() Method to calculate and return the humidity ratio of
the phase; normally defined as the kg water/kg dry
air, the definition here is kg water/(kg rest of the
phase) [-]
hydrogen_molar_weight() Method to calculate and return the effective quantiy
of hydrogen in the phase as a molar weight, [g/mol].
hydrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen, [Pa]
hydrogen_sulfide_molar_weight() Method to calculate and return the effective quantiy
of hydrogen_sulfide in the phase as a molar weight,
[g/mol].
hydrogen_sulfide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen_sulfide, [Pa]
isentropic_exponent() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
isentropic_exponent_PT() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 (1−𝑘) 𝑇 𝑘 = const.
isentropic_exponent_PV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
isentropic_exponent_TV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑇 𝑉 𝑘−1 = const.
isobaric_expansion() Method to calculate and return the isobatic expansion
coefficient of the phase.
isothermal_bulk_modulus() Method to calculate and return the isothermal bulk
modulus of the phase.
isothermal_compressibility() Method to calculate and return the isothermal com-
pressibility of the phase.
kappa() Method to calculate and return the isothermal com-
pressibility of the phase.
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kgs() Method to calculate and return the pure-
component gas temperature-dependent ther-
mal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityGas objects.
kinematic_viscosity() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
kls() Method to calculate and return the pure-
component liquid temperature-dependent
thermal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityLiquid objects.
lnfugacities() Method to calculate and return the log of fugacities
of the phase.
lnphi() Method to calculate and return the log of fugacity co-
efficient of the phase; provided the phase is 1 compo-
nent.
lnphis() Method to calculate and return the log of fugacity co-
efficients of each component in the phase.
lnphis_G_min() Method to calculate and return the log fugacity coef-
ficients of the phase.
lnphis_at_zs(zs[, most_stable]) Method to directly calculate the log fugacity coef-
ficients at a different composition than the current
phase.
log_zs() Method to calculate and return the log of mole frac-
tions specified.
methane_molar_weight() Method to calculate and return the effective quantiy
of methane in the phase as a molar weight, [g/mol].
methane_partial_pressure() Method to calculate and return the ideal partial pres-
sure of methane, [Pa]
model_hash ([ignore_phase]) Method to compute a hash of a phase.
mu()

mugs() Method to calculate and return the pure-component

gas temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityGas ob-
jects.
muls() Method to calculate and return the pure-component
liquid temperature-dependent viscosity of
each species from the thermo.viscosity.
ViscosityLiquid objects.
nitrogen_molar_weight() Method to calculate and return the effective quantiy
of nitrogen in the phase as a molar weight, [g/mol].
nitrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of nitrogen, [Pa]
nu() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
oxygen_molar_weight() Method to calculate and return the effective quantiy
of oxygen in the phase as a molar weight, [g/mol].
oxygen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of oxygen, [Pa]
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partial_pressures() Method to return the partial pressures of each com-
ponent in the phase.
phi() Method to calculate and return the fugacity coeffi-
cient of the phase; provided the phase is 1 compo-
nent.
phis() Method to calculate and return the fugacity coeffi-
cients of the phase.
pseudo_Pc() Method to calculate and return the pseudocritical
pressure calculated using Kay's rule (linear mole
fractions):
pseudo_Tc() Method to calculate and return the pseudocritical
temperature calculated using Kay's rule (linear mole
fractions):
pseudo_Vc() Method to calculate and return the pseudocritical vol-
ume calculated using Kay's rule (linear mole frac-
tions):
pseudo_Zc() Method to calculate and return the pseudocritical
compressibility calculated using Kay's rule (linear
mole fractions):
pseudo_omega() Method to calculate and return the pseudocritical
acentric factor calculated using Kay's rule (linear
mole fractions):
rho() Method to calculate and return the molar density of
the phase.
rho_mass() Method to calculate and return mass density of the
phase.
rho_mass_liquid_ref () Method to calculate and return the liquid refer-
ence mass density according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
sigma() Calculate and return the surface tension of the phase.
sigmas() Method to calculate and return the pure-component
surface tensions of each species from the thermo.
interface.SurfaceTension objects.
speed_of_sound() Method to calculate and return the molar speed of
sound of the phase.
speed_of_sound_ideal_gas() Method to calculate and return the molar speed of
sound of an ideal gas phase at the current conditions.
speed_of_sound_ideal_gas_mass() Method to calculate and return the mass speed of
sound of an ideal gas phase at the current conditions.
speed_of_sound_mass() Method to calculate and return the speed of sound of
the phase.
state_hash () Basic method to calculate a hash of the state of the
phase and its model parameters.
thermal_diffusivity() Method to calculate and return the thermal diffusivity
of the phase.
to(zs[, T, P, V]) Method to create a new Phase object with the same
constants as the existing Phase but at different condi-
tions.
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to_TP_zs(T, P, zs) Method to create a new Phase object with the same
constants as the existing Phase but at a different T and
P.
value(name) Method to retrieve a property from a string.
water_molar_weight() Method to calculate and return the effective quantiy
of water in the phase as a molar weight, [g/mol].
water_partial_pressure() Method to calculate and return the ideal partial pres-
sure of water, [Pa]
ws() Method to calculate and return the mass fractions of
the phase, [-]
ws_no_water() Method to calculate and return the mass fractions of
all species in the phase, normalized to a water-free
basis (the mass fraction of water returned is zero).
zs_no_water() Method to calculate and return the mole fractions of
all species in the phase, normalized to a water-free
basis (the mole fraction of water returned is zero).

as_EquilibriumState
as_EquilibriumStream
lnphis_lowest_Gibbs
molar_water_content

A()
Method to calculate and return the Helmholtz energy of the phase.

𝐴 = 𝑈 − 𝑇𝑆

Returns
A [float] Helmholtz energy, [J/mol]
API()
Method to calculate and return the API of the phase.
141.5
API gravity = − 131.5
SG
Returns
API [float] API of the fluid [-]
A_dep()
Method to calculate and return the departure Helmholtz energy of the phase.

𝐴𝑑𝑒𝑝 = 𝑈𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

Returns
A_dep [float] Departure Helmholtz energy, [J/mol]
A_dep_flow()
Method to return the flow rate of the difference between the ideal-gas Helmholtz energy of this phase and
the Helmholtz energy of the phase This method is only available when the phase is linked to an Equilibri-
umStream.
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A_dep_flow [float] Flow rate of departure Helmholtz energy, [J/s]

A_dep_mass()
Method to calculate and return the departure mass Helmholtz energy of the phase.
Returns
A_dep_mass [float] Departure mass Helmholtz energy, [J/kg]
A_flow()
Method to return the flow rate of Helmholtz energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
A_flow [float] Flow rate of Helmholtz energy, [J/s]
A_formation_ideal_gas()
Method to calculate and return the ideal-gas Helmholtz energy of formation of the phase (as if the phase
was an ideal gas).

𝐴𝑖𝑔 𝑖𝑔 𝑖𝑔 𝑖𝑔
𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 𝑈𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 − 𝑇𝑟𝑒𝑓 𝑆𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛

Returns
A_formation_ideal_gas [float] Helmholtz energy of formation of the phase on a formation
basis as an ideal gas, [J/(mol)]
A_formation_ideal_gas_mass()
Method to calculate and return the ideal-gas formation mass Helmholtz energy of the phase.
Returns
A_formation_ideal_gas_mass [float] Formation mass Helmholtz energy, [J/kg]
A_ideal_gas()
Method to calculate and return the ideal-gas Helmholtz energy of the phase.

𝐴𝑖𝑔 = 𝑈 𝑖𝑔 − 𝑇 𝑆 𝑖𝑔

Returns
A_ideal_gas [float] Ideal gas Helmholtz free energy, [J/(mol)]
A_ideal_gas_mass()
Method to calculate and return the mass ideal-gas Helmholtz energy of the phase.
Returns
A_ideal_gas_mass [float] Ideal gas mass Helmholtz free energy, [J/(kg)]
A_mass()
Method to calculate and return mass Helmholtz energy of the phase.
1000𝐴𝑚𝑜𝑙𝑎𝑟
𝐴𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
A_mass [float] Mass Helmholtz energy, [J/(kg)]
A_reactive()
Method to calculate and return the Helmholtz free energy of the phase on a reactive basis.

𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

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Returns
A_reactive [float] Helmholtz free energy of the phase on a reactive basis, [J/(mol)]
A_reactive_mass()
Method to calculate and return mass Helmholtz energy on a reactive basis of the phase.

1000𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐴𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
A_reactive_mass [float] Mass Helmholtz energy on a reactive basis, [J/kg]
Actinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Actinium, [atoms/s]
Actinium_atom_flow()
Method to calculate and return the mole flow that is Actinium, [mol/s]
Actinium_atom_fraction()
Method to calculate and return the mole fraction that is Actinium element, [-]
Actinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Actinium element, [kg/s]
Actinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Actinium element, [-]
Aluminium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Aluminium, [atoms/s]
Aluminium_atom_flow()
Method to calculate and return the mole flow that is Aluminium, [mol/s]
Aluminium_atom_fraction()
Method to calculate and return the mole fraction that is Aluminium element, [-]
Aluminium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Aluminium element, [kg/s]
Aluminium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Aluminium element, [-]
Americium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Americium, [atoms/s]
Americium_atom_flow()
Method to calculate and return the mole flow that is Americium, [mol/s]
Americium_atom_fraction()
Method to calculate and return the mole fraction that is Americium element, [-]
Americium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Americium element, [kg/s]
Americium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Americium element, [-]
Antimony_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Antimony, [atoms/s]
Antimony_atom_flow()
Method to calculate and return the mole flow that is Antimony, [mol/s]

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Antimony_atom_fraction()
Method to calculate and return the mole fraction that is Antimony element, [-]
Antimony_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Antimony element, [kg/s]
Antimony_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Antimony element, [-]
Argon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Argon, [atoms/s]
Argon_atom_flow()
Method to calculate and return the mole flow that is Argon, [mol/s]
Argon_atom_fraction()
Method to calculate and return the mole fraction that is Argon element, [-]
Argon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Argon element, [kg/s]
Argon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Argon element, [-]
Arsenic_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Arsenic, [atoms/s]
Arsenic_atom_flow()
Method to calculate and return the mole flow that is Arsenic, [mol/s]
Arsenic_atom_fraction()
Method to calculate and return the mole fraction that is Arsenic element, [-]
Arsenic_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Arsenic element, [kg/s]
Arsenic_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Arsenic element, [-]
Astatine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Astatine, [atoms/s]
Astatine_atom_flow()
Method to calculate and return the mole flow that is Astatine, [mol/s]
Astatine_atom_fraction()
Method to calculate and return the mole fraction that is Astatine element, [-]
Astatine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Astatine element, [kg/s]
Astatine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Astatine element, [-]
Barium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Barium, [atoms/s]
Barium_atom_flow()
Method to calculate and return the mole flow that is Barium, [mol/s]
Barium_atom_fraction()
Method to calculate and return the mole fraction that is Barium element, [-]

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Barium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Barium element, [kg/s]
Barium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Barium element, [-]
Berkelium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Berkelium, [atoms/s]
Berkelium_atom_flow()
Method to calculate and return the mole flow that is Berkelium, [mol/s]
Berkelium_atom_fraction()
Method to calculate and return the mole fraction that is Berkelium element, [-]
Berkelium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Berkelium element, [kg/s]
Berkelium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Berkelium element, [-]
Beryllium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Beryllium, [atoms/s]
Beryllium_atom_flow()
Method to calculate and return the mole flow that is Beryllium, [mol/s]
Beryllium_atom_fraction()
Method to calculate and return the mole fraction that is Beryllium element, [-]
Beryllium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Beryllium element, [kg/s]
Beryllium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Beryllium element, [-]
Bismuth_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bismuth, [atoms/s]
Bismuth_atom_flow()
Method to calculate and return the mole flow that is Bismuth, [mol/s]
Bismuth_atom_fraction()
Method to calculate and return the mole fraction that is Bismuth element, [-]
Bismuth_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bismuth element, [kg/s]
Bismuth_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bismuth element, [-]
Bohrium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bohrium, [atoms/s]
Bohrium_atom_flow()
Method to calculate and return the mole flow that is Bohrium, [mol/s]
Bohrium_atom_fraction()
Method to calculate and return the mole fraction that is Bohrium element, [-]
Bohrium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bohrium element, [kg/s]

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Bohrium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bohrium element, [-]
Boron_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Boron, [atoms/s]
Boron_atom_flow()
Method to calculate and return the mole flow that is Boron, [mol/s]
Boron_atom_fraction()
Method to calculate and return the mole fraction that is Boron element, [-]
Boron_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Boron element, [kg/s]
Boron_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Boron element, [-]
Bromine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Bromine, [atoms/s]
Bromine_atom_flow()
Method to calculate and return the mole flow that is Bromine, [mol/s]
Bromine_atom_fraction()
Method to calculate and return the mole fraction that is Bromine element, [-]
Bromine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Bromine element, [kg/s]
Bromine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Bromine element, [-]
Bvirial()
Method to calculate and return the B virial coefficient of the phase at its current conditions.
Returns
Bvirial [float] Virial coefficient, [m^3/mol]
property CASs
CAS registration numbers for each component, [-].
Returns
CASs [list[str]] CAS registration numbers for each component, [-].
Cadmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cadmium, [atoms/s]
Cadmium_atom_flow()
Method to calculate and return the mole flow that is Cadmium, [mol/s]
Cadmium_atom_fraction()
Method to calculate and return the mole fraction that is Cadmium element, [-]
Cadmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cadmium element, [kg/s]
Cadmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cadmium element, [-]
Caesium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Caesium, [atoms/s]

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Caesium_atom_flow()
Method to calculate and return the mole flow that is Caesium, [mol/s]
Caesium_atom_fraction()
Method to calculate and return the mole fraction that is Caesium element, [-]
Caesium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Caesium element, [kg/s]
Caesium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Caesium element, [-]
Calcium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Calcium, [atoms/s]
Calcium_atom_flow()
Method to calculate and return the mole flow that is Calcium, [mol/s]
Calcium_atom_fraction()
Method to calculate and return the mole fraction that is Calcium element, [-]
Calcium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Calcium element, [kg/s]
Calcium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Calcium element, [-]
Californium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Californium, [atoms/s]
Californium_atom_flow()
Method to calculate and return the mole flow that is Californium, [mol/s]
Californium_atom_fraction()
Method to calculate and return the mole fraction that is Californium element, [-]
Californium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Californium element, [kg/s]
Californium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Californium element, [-]
Carbon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Carbon, [atoms/s]
Carbon_atom_flow()
Method to calculate and return the mole flow that is Carbon, [mol/s]
Carbon_atom_fraction()
Method to calculate and return the mole fraction that is Carbon element, [-]
Carbon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Carbon element, [kg/s]
Carbon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Carbon element, [-]
property Carcinogens
Status of each component in cancer causing registries, [-].
Returns
Carcinogens [list[dict]] Status of each component in cancer causing registries, [-].

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property Ceilings
Ceiling exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns
Ceilings [list[tuple[(float, str)]]] Ceiling exposure limits to chemicals (and their units; ppm
or mg/m^3), [various].
Cerium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cerium, [atoms/s]
Cerium_atom_flow()
Method to calculate and return the mole flow that is Cerium, [mol/s]
Cerium_atom_fraction()
Method to calculate and return the mole fraction that is Cerium element, [-]
Cerium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cerium element, [kg/s]
Cerium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cerium element, [-]
Chlorine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Chlorine, [atoms/s]
Chlorine_atom_flow()
Method to calculate and return the mole flow that is Chlorine, [mol/s]
Chlorine_atom_fraction()
Method to calculate and return the mole fraction that is Chlorine element, [-]
Chlorine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Chlorine element, [kg/s]
Chlorine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Chlorine element, [-]
Chromium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Chromium, [atoms/s]
Chromium_atom_flow()
Method to calculate and return the mole flow that is Chromium, [mol/s]
Chromium_atom_fraction()
Method to calculate and return the mole fraction that is Chromium element, [-]
Chromium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Chromium element, [kg/s]
Chromium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Chromium element, [-]
Cobalt_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Cobalt, [atoms/s]
Cobalt_atom_flow()
Method to calculate and return the mole flow that is Cobalt, [mol/s]
Cobalt_atom_fraction()
Method to calculate and return the mole fraction that is Cobalt element, [-]
Cobalt_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Cobalt element, [kg/s]

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Cobalt_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Cobalt element, [-]
Copernicium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Copernicium, [atoms/s]
Copernicium_atom_flow()
Method to calculate and return the mole flow that is Copernicium, [mol/s]
Copernicium_atom_fraction()
Method to calculate and return the mole fraction that is Copernicium element, [-]
Copernicium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Copernicium element, [kg/s]
Copernicium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Copernicium element, [-]
Copper_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Copper, [atoms/s]
Copper_atom_flow()
Method to calculate and return the mole flow that is Copper, [mol/s]
Copper_atom_fraction()
Method to calculate and return the mole fraction that is Copper element, [-]
Copper_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Copper element, [kg/s]
Copper_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Copper element, [-]
Cp()
Method to calculate and return the constant-pressure heat capacity of the phase.
Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
Cp_Cv_ratio()
Method to calculate and return the Cp/Cv ratio of the phase.
𝐶𝑝
𝐶𝑣
Returns
Cp_Cv_ratio [float] Cp/Cv ratio, [-]
Cp_Cv_ratio_ideal_gas()
Method to calculate and return the ratio of the ideal-gas heat capacity to its constant-volume heat capacity.

𝐶𝑝𝑖𝑔
𝐶𝑣𝑖𝑔
Returns
Cp_Cv_ratio_ideal_gas [float] Cp/Cv for the phase as an ideal gas, [-]
Cp_dep_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.
1000𝐶𝑝𝑑𝑒𝑝,𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑑𝑒𝑝,𝑚𝑎𝑠𝑠 =
𝑀𝑊

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Returns
Cp_dep_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cp_ideal_gas()
Method to calculate and return the ideal-gas heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑝𝑖𝑔 = 𝑧𝑖 𝐶𝑝,𝑖
𝑖

Returns
Cp [float] Ideal gas heat capacity, [J/(mol*K)]
Cp_ideal_gas_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.
1000𝐶𝑝𝑖𝑑𝑒𝑎𝑙,𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑖𝑑𝑒𝑎𝑙,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cp_ideal_gas_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cp_mass()
Method to calculate and return mass constant pressure heat capacity of the phase.
1000𝐶𝑝𝑚𝑜𝑙𝑎𝑟
𝐶𝑝𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cp_mass [float] Mass heat capacity, [J/(kg*K)]
Cpgs()
Method to calculate and return the pure-component ideal gas heat capacities of each species from the
thermo.heat_capacity.HeatCapacityGas objects.
Returns
Cpgs [list[float]] Ideal gas pure component heat capacities, [J/(mol*K)]
Cpgs_poly_fit = False
Cpig_integrals_over_T_pure()
Method to calculate and return the integrals of the ideal-gas heat capacities divided by temperature of every
component in the phase from a temperature of Phase.T_REF_IG to the system temperature. This method
is powered by the HeatCapacityGases objects, except when all components have the same heat capacity
form and a fast implementation has been written for it (currently only polynomials).
𝐶𝑝𝑖𝑔
∫︁ 𝑇
∆𝑆 𝑖𝑔 = 𝑑𝑇
𝑇𝑟𝑒𝑓 𝑇

Returns
dS_ig [list[float]] Integrals of ideal gas heat capacity over temperature from the reference
temperature to the system temperature, [J/(mol)]
Cpig_integrals_pure()
Method to calculate and return the integrals of the ideal-gas heat capacities of every component in the
phase from a temperature of Phase.T_REF_IG to the system temperature. This method is powered by
the HeatCapacityGases objects, except when all components have the same heat capacity form and a fast
implementation has been written for it (currently only polynomials).
∫︁ 𝑇
∆𝐻 𝑖𝑔 = 𝐶𝑝𝑖𝑔 𝑑𝑇
𝑇𝑟𝑒𝑓

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Returns
dH_ig [list[float]] Integrals of ideal gas heat capacity from the reference temperature to the
system temperature, [J/(mol)]
Cpigs_pure()
Method to calculate and return the ideal-gas heat capacities of every component in the phase. This method
is powered by the HeatCapacityGases objects, except when all components have the same heat capacity
form and a fast implementation has been written for it (currently only polynomials).
Returns
Cp_ig [list[float]] Molar ideal gas heat capacities, [J/(mol*K)]
Cpls()
Method to calculate and return the pure-component liquid temperature-dependent heat capacities of each
species from the thermo.heat_capacity.HeatCapacityLiquid objects.
Note that some correlation methods for liquid heat capacity are at low pressure, and others are along the
saturation line. There is a large difference in values.
Returns
Cpls [list[float]] Pure component liquid heat capacities, [J/(mol*K)]
Cpss()
Method to calculate and return the pure-component solid heat capacities of each species from the thermo.
heat_capacity.HeatCapacitySolid objects.
Returns
Cpss [list[float]] Pure component solid heat capacities, [J/(mol*K)]
Curium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Curium, [atoms/s]
Curium_atom_flow()
Method to calculate and return the mole flow that is Curium, [mol/s]
Curium_atom_fraction()
Method to calculate and return the mole fraction that is Curium element, [-]
Curium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Curium element, [kg/s]
Curium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Curium element, [-]
Cv()
Method to calculate and return the constant-volume heat capacity Cv of the phase.
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑣 = 𝑇 / + 𝐶𝑝
𝜕𝑇 𝑉 𝜕𝑉 𝑇

Returns
Cv [float] Constant volume molar heat capacity, [J/(mol*K)]
Cv_dep()
Method to calculate and return the difference between the actual Cv and the ideal-gas constant volume heat
capacity 𝐶𝑣𝑖𝑔 of the phase.

𝐶𝑣𝑑𝑒𝑝 = 𝐶𝑣 − 𝐶𝑣𝑖𝑔

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Returns
Cv_dep [float] Departure ideal gas constant volume heat capacity, [J/(mol*K)]
Cv_dep_mass()
Method to calculate and return mass constant pressure departure heat capacity of the phase.
1000𝐶𝑣𝑑𝑒𝑝,𝑚𝑜𝑙𝑎𝑟
𝐶𝑣𝑑𝑒𝑝,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cv_dep_mass [float] Mass departure heat capacity, [J/(kg*K)]
Cv_ideal_gas()
Method to calculate and return the ideal-gas constant volume heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑣𝑖𝑔 = 𝑧𝑖 𝐶𝑝,𝑖 −𝑅
𝑖

Returns
Cv [float] Ideal gas constant volume heat capacity, [J/(mol*K)]
Cv_mass()
Method to calculate and return mass constant volume heat capacity of the phase.
1000𝐶𝑣𝑚𝑜𝑙𝑎𝑟
𝐶𝑣𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
Cv_mass [float] Mass constant volume heat capacity, [J/(kg*K)]
Darmstadtium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Darmstadtium, [atoms/s]
Darmstadtium_atom_flow()
Method to calculate and return the mole flow that is Darmstadtium, [mol/s]
Darmstadtium_atom_fraction()
Method to calculate and return the mole fraction that is Darmstadtium element, [-]
Darmstadtium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Darmstadtium element, [kg/s]
Darmstadtium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Darmstadtium element, [-]
Dubnium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Dubnium, [atoms/s]
Dubnium_atom_flow()
Method to calculate and return the mole flow that is Dubnium, [mol/s]
Dubnium_atom_fraction()
Method to calculate and return the mole fraction that is Dubnium element, [-]
Dubnium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Dubnium element, [kg/s]
Dubnium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Dubnium element, [-]
Dysprosium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Dysprosium, [atoms/s]

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Dysprosium_atom_flow()
Method to calculate and return the mole flow that is Dysprosium, [mol/s]
Dysprosium_atom_fraction()
Method to calculate and return the mole fraction that is Dysprosium element, [-]
Dysprosium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Dysprosium element, [kg/s]
Dysprosium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Dysprosium element, [-]
Einsteinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Einsteinium, [atoms/s]
Einsteinium_atom_flow()
Method to calculate and return the mole flow that is Einsteinium, [mol/s]
Einsteinium_atom_fraction()
Method to calculate and return the mole fraction that is Einsteinium element, [-]
Einsteinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Einsteinium element, [kg/s]
Einsteinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Einsteinium element, [-]
Erbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Erbium, [atoms/s]
Erbium_atom_flow()
Method to calculate and return the mole flow that is Erbium, [mol/s]
Erbium_atom_fraction()
Method to calculate and return the mole fraction that is Erbium element, [-]
Erbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Erbium element, [kg/s]
Erbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Erbium element, [-]
Europium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Europium, [atoms/s]
Europium_atom_flow()
Method to calculate and return the mole flow that is Europium, [mol/s]
Europium_atom_fraction()
Method to calculate and return the mole fraction that is Europium element, [-]
Europium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Europium element, [kg/s]
Europium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Europium element, [-]
Fermium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Fermium, [atoms/s]
Fermium_atom_flow()
Method to calculate and return the mole flow that is Fermium, [mol/s]

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Fermium_atom_fraction()
Method to calculate and return the mole fraction that is Fermium element, [-]
Fermium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Fermium element, [kg/s]
Fermium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Fermium element, [-]
Flerovium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Flerovium, [atoms/s]
Flerovium_atom_flow()
Method to calculate and return the mole flow that is Flerovium, [mol/s]
Flerovium_atom_fraction()
Method to calculate and return the mole fraction that is Flerovium element, [-]
Flerovium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Flerovium element, [kg/s]
Flerovium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Flerovium element, [-]
Fluorine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Fluorine, [atoms/s]
Fluorine_atom_flow()
Method to calculate and return the mole flow that is Fluorine, [mol/s]
Fluorine_atom_fraction()
Method to calculate and return the mole fraction that is Fluorine element, [-]
Fluorine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Fluorine element, [kg/s]
Fluorine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Fluorine element, [-]
Francium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Francium, [atoms/s]
Francium_atom_flow()
Method to calculate and return the mole flow that is Francium, [mol/s]
Francium_atom_fraction()
Method to calculate and return the mole fraction that is Francium element, [-]
Francium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Francium element, [kg/s]
Francium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Francium element, [-]
G()
Method to calculate and return the Gibbs free energy of the phase.

𝐺 = 𝐻 − 𝑇𝑆

Returns
G [float] Gibbs free energy, [J/mol]

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property GWPs
Global Warming Potentials for each component (impact/mass chemical)/(impact/mass CO2), [-].
Returns
GWPs [list[float]] Global Warming Potentials for each component (impact/mass chemi-
cal)/(impact/mass CO2), [-].
G_dep()
Method to calculate and return the departure Gibbs free energy of the phase.

𝐺𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑇 𝑆𝑑𝑒𝑝

Returns
G_dep [float] Departure Gibbs free energy, [J/mol]
G_dep_flow()
Method to return the flow rate of the difference between the ideal-gas Gibbs free energy of this phase and
the actual Gibbs free energy of the phase This method is only available when the phase is linked to an
EquilibriumStream.
Returns
G_dep_flow [float] Flow rate of departure Gibbs energy, [J/s]
G_dep_mass()
Method to calculate and return the mass departure Gibbs free energy of the phase.
Returns
G_dep_mass [float] Departure mass Gibbs free energy, [J/kg]
G_dep_phi_consistency()
Method to calculate and return a consistency check between departure Gibbs free energy, and the fugacity
coefficients.

𝐺from phi
∑︁
𝑑𝑒𝑝 = 𝑅𝑇 𝑧𝑖 𝜑𝑖
𝑖

Returns
error [float] Relative consistency error |1 − 𝐺from
𝑑𝑒𝑝
phi
/𝐺implemented
𝑑𝑒𝑝 |, [-]
G_flow()
Method to return the flow rate of Gibbs free energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
G_flow [float] Flow rate of Gibbs energy, [J/s]
G_formation_ideal_gas()
Method to calculate and return the ideal-gas Gibbs free energy of formation of the phase (as if the phase
was an ideal gas).

𝐺𝑖𝑔 𝑖𝑔 𝑖𝑔 𝑖𝑔
𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 𝐻𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 − 𝑇𝑟𝑒𝑓 𝑆𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛

Returns
G_formation_ideal_gas [float] Gibbs free energy of formation of the phase on a formation
basis as an ideal gas, [J/(mol)]

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G_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation Gibbs free energy of the phase.
Returns
G_formation_ideal_gas_mass [float] Formation mass Gibbs free energy, [J/kg]
G_ideal_gas()
Method to calculate and return the ideal-gas Gibbs free energy of the phase.

𝐺𝑖𝑔 = 𝐻 𝑖𝑔 − 𝑇 𝑆 𝑖𝑔

Returns
G_ideal_gas [float] Ideal gas free energy, [J/(mol)]
G_ideal_gas_mass()
Method to calculate and return the mass ideal-gas Gibbs free energy of the phase.
Returns
G_ideal_gas_mass [float] Ideal gas mass free energy, [J/(kg)]
G_mass()
Method to calculate and return mass Gibbs energy of the phase.

1000𝐺𝑚𝑜𝑙𝑎𝑟
𝐺𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
G_mass [float] Mass Gibbs energy, [J/(kg)]
G_min()
Method to calculate and return the Gibbs free energy of the phase.

𝐺 = 𝐻 − 𝑇𝑆

Returns
G [float] Gibbs free energy, [J/mol]
G_min_criteria()
Method to calculate and return the Gibbs energy criteria required for comparing phase stability. This cal-
culation can be faster than calculating the full Gibbs energy. For this comparison to work, all phases must
use the ideal gas basis.

𝐺criteria = 𝐺𝑑𝑒𝑝 + 𝑅𝑇
∑︁
𝑧𝑖 ln 𝑧𝑖
𝑖

Returns
G_crit [float] Gibbs free energy like criteria [J/mol]
G_reactive()
Method to calculate and return the Gibbs free energy of the phase on a reactive basis.

𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑇 𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒

Returns
G_reactive [float] Gibbs free energy of the phase on a reactive basis, [J/(mol)]

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G_reactive_mass()
Method to calculate and return mass Gibbs free energy on a reactive basis of the phase.

1000𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐺𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
G_reactive_mass [float] Gibbs free energy on a reactive basis, [J/kg]
Gadolinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gadolinium, [atoms/s]
Gadolinium_atom_flow()
Method to calculate and return the mole flow that is Gadolinium, [mol/s]
Gadolinium_atom_fraction()
Method to calculate and return the mole fraction that is Gadolinium element, [-]
Gadolinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gadolinium element, [kg/s]
Gadolinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gadolinium element, [-]
Gallium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gallium, [atoms/s]
Gallium_atom_flow()
Method to calculate and return the mole flow that is Gallium, [mol/s]
Gallium_atom_fraction()
Method to calculate and return the mole fraction that is Gallium element, [-]
Gallium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gallium element, [kg/s]
Gallium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gallium element, [-]
Germanium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Germanium, [atoms/s]
Germanium_atom_flow()
Method to calculate and return the mole flow that is Germanium, [mol/s]
Germanium_atom_fraction()
Method to calculate and return the mole fraction that is Germanium element, [-]
Germanium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Germanium element, [kg/s]
Germanium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Germanium element, [-]
property Gfgs
Ideal gas standard molar Gibbs free energy of formation for each component, [J/mol].
Returns
Gfgs [list[float]] Ideal gas standard molar Gibbs free energy of formation for each compo-
nent, [J/mol].
property Gfgs_mass
Ideal gas standard Gibbs free energy of formation for each component, [J/kg].

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Returns
Gfgs_mass [list[float]] Ideal gas standard Gibbs free energy of formation for each compo-
nent, [J/kg].
Gold_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Gold, [atoms/s]
Gold_atom_flow()
Method to calculate and return the mole flow that is Gold, [mol/s]
Gold_atom_fraction()
Method to calculate and return the mole fraction that is Gold element, [-]
Gold_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Gold element, [kg/s]
Gold_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Gold element, [-]
H()
Method to calculate and return the enthalpy of the phase. The reference state for most subclasses is an
ideal-gas enthalpy of zero at 298.15 K and 101325 Pa.
Returns
H [float] Molar enthalpy, [J/(mol)]
H_C_ratio()
Method to calculate and return the atomic ratio of hydrogen atoms to carbon atoms, based on the current
composition of the phase.
Returns
H_C_ratio [float] H/C ratio on a molar basis, [-]

Notes

None is returned if no species are present that have carbon atoms.

H_C_ratio_mass()
Method to calculate and return the mass ratio of hydrogen atoms to carbon atoms, based on the current
composition of the phase.
Returns
H_C_ratio_mass [float] H/C ratio on a mass basis, [-]

Notes

None is returned if no species are present that have carbon atoms.

property H_calc
H_dep_flow()
Method to return the flow rate of the difference between the ideal-gas energy of this phase and the actual
energy of the phase This method is only available when the phase is linked to an EquilibriumStream.
Returns
H_dep_flow [float] Flow rate of departure energy, [J/s]

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H_dep_mass()
Method to calculate and return the mass departure enthalpy of the phase.
Returns
H_dep_mass [float] Departure mass enthalpy free energy, [J/kg]
H_dep_phi_consistency()
Method to calculate and return a consistency check between departure enthalpy, and the fugacity coeffi-
cients’ temperature derivatives.

from phi
∑︁ 𝜕 ln 𝜑𝑖
𝐻𝑑𝑒𝑝 = −𝑅𝑇 2 𝑧𝑖
𝑖
𝜕𝑇

Returns
from phi implemented
error [float] Relative consistency error |1 − 𝐻𝑑𝑒𝑝 /𝐻𝑑𝑒𝑝 |, [-]
H_flow()
Method to return the flow rate of enthalpy of this phase. This method is only available when the phase is
linked to an EquilibriumStream.
Returns
H_flow [float] Flow rate of energy, [J/s]
H_formation_ideal_gas()
Method to calculate and return the ideal-gas enthalpy of formation of the phase (as if the phase was an ideal
gas).
∑︁
𝐻𝑓𝑖𝑔𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 𝑧𝑖 𝐻𝑓,𝑖
𝑖

Returns
H_formation_ideal_gas [float] Enthalpy of formation of the phase on a formation basis as
an ideal gas, [J/mol]
H_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation enthalpy of the phase.
Returns
H_formation_ideal_gas_mass [float] Formation mass enthalpy, [J/kg]
H_from_phi()
Method to calculate and return the enthalpy of the fluid as calculated from the ideal-gas enthalpy and the
the fugacity coefficients’ temperature derivatives.

𝜕 ln 𝜑𝑖
𝐻 from phi = 𝐻 𝑖𝑔 − 𝑅𝑇 2
∑︁
𝑧𝑖
𝑖
𝜕𝑇

Returns
H [float] Enthalpy as calculated from fugacity coefficient temperature derivatives [J/mol]
H_ideal_gas()
Method to calculate and return the ideal-gas enthalpy of the phase.
∑︁
𝐻 𝑖𝑔 = 𝑧𝑖 𝐻𝑖𝑖𝑔
𝑖

Returns

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H [float] Ideal gas enthalpy, [J/(mol)]

H_ideal_gas_mass()
Method to calculate and return the mass ideal-gas enthalpy of the phase.
Returns
H_ideal_gas_mass [float] Ideal gas mass enthalpy, [J/(kg)]
H_mass()
Method to calculate and return mass enthalpy of the phase.
1000𝐻𝑚𝑜𝑙𝑎𝑟
𝐻𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
H_mass [float] Mass enthalpy, [J/kg]
H_phi_consistency()
Method to calculate and return a consistency check between ideal gas enthalpy behavior, and the fugacity
coefficients and their temperature derivatives.
𝜕 ln 𝜑𝑖
𝐻 from phi = 𝐻 𝑖𝑔 − 𝑅𝑇 2
∑︁
𝑧𝑖
𝑖
𝜕𝑇

Returns
error [float] Relative consistency error |1 − 𝐻 from phi /𝐻 implemented |, [-]
H_reactive()
Method to calculate and return the enthalpy of the phase on a reactive basis, using the Hfs values of the
phase.
∑︁
𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻 + 𝑧𝑖 𝐻𝑓,𝑖
𝑖

Returns
H_reactive [float] Enthalpy of the phase on a reactive basis, [J/mol]
H_reactive_mass()
Method to calculate and return mass enthalpy on a reactive basis of the phase.
1000𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
H_reactive_mass [float] Mass enthalpy on a reactive basis, [J/kg]
Hafnium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hafnium, [atoms/s]
Hafnium_atom_flow()
Method to calculate and return the mole flow that is Hafnium, [mol/s]
Hafnium_atom_fraction()
Method to calculate and return the mole fraction that is Hafnium element, [-]
Hafnium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hafnium element, [kg/s]
Hafnium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hafnium element, [-]

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Hassium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hassium, [atoms/s]
Hassium_atom_flow()
Method to calculate and return the mole flow that is Hassium, [mol/s]
Hassium_atom_fraction()
Method to calculate and return the mole fraction that is Hassium element, [-]
Hassium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hassium element, [kg/s]
Hassium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hassium element, [-]
Hc()
Method to calculate and return the molar ideal-gas higher heat of combustion of the object, [J/mol]
Returns
Hc [float] Molar higher heat of combustion, [J/(mol)]
Hc_lower()
Method to calculate and return the molar ideal-gas lower heat of combustion of the object, [J/mol]
Returns
Hc_lower [float] Molar lower heat of combustion, [J/(mol)]
Hc_lower_mass()
Method to calculate and return the mass ideal-gas lower heat of combustion of the object, [J/mol]
Returns
Hc_lower_mass [float] Mass lower heat of combustion, [J/(kg)]
Hc_lower_normal()
Method to calculate and return the volumetric ideal-gas lower heat of combustion of the object using the
normal gas volume, [J/m^3]
Returns
Hc_lower_normal [float] Volumetric (normal) lower heat of combustion, [J/(m^3)]
Hc_lower_standard()
Method to calculate and return the volumetric ideal-gas lower heat of combustion of the object using the
standard gas volume, [J/m^3]
Returns
Hc_lower_standard [float] Volumetric (standard) lower heat of combustion, [J/(m^3)]
Hc_mass()
Method to calculate and return the mass ideal-gas higher heat of combustion of the object, [J/mol]
Returns
Hc_mass [float] Mass higher heat of combustion, [J/(kg)]
Hc_normal()
Method to calculate and return the volumetric ideal-gas higher heat of combustion of the object using the
normal gas volume, [J/m^3]
Returns
Hc_normal [float] Volumetric (normal) higher heat of combustion, [J/(m^3)]

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Hc_standard()
Method to calculate and return the volumetric ideal-gas higher heat of combustion of the object using the
standard gas volume, [J/m^3]
Returns
Hc_normal [float] Volumetric (standard) higher heat of combustion, [J/(m^3)]
property Hcs
Higher standard molar heats of combustion for each component, [J/mol].
Returns
Hcs [list[float]] Higher standard molar heats of combustion for each component, [J/mol].
property Hcs_lower
Lower standard molar heats of combustion for each component, [J/mol].
Returns
Hcs_lower [list[float]] Lower standard molar heats of combustion for each component,
[J/mol].
property Hcs_lower_mass
Lower standard heats of combustion for each component, [J/kg].
Returns
Hcs_lower_mass [list[float]] Lower standard heats of combustion for each component,
[J/kg].
property Hcs_mass
Higher standard heats of combustion for each component, [J/kg].
Returns
Hcs_mass [list[float]] Higher standard heats of combustion for each component, [J/kg].
Helium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Helium, [atoms/s]
Helium_atom_flow()
Method to calculate and return the mole flow that is Helium, [mol/s]
Helium_atom_fraction()
Method to calculate and return the mole fraction that is Helium element, [-]
Helium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Helium element, [kg/s]
Helium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Helium element, [-]
property Hf_STPs
Standard state molar enthalpies of formation for each component, [J/mol].
Returns
Hf_STPs [list[float]] Standard state molar enthalpies of formation for each component,
[J/mol].
property Hf_STPs_mass
Standard state mass enthalpies of formation for each component, [J/kg].
Returns

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Hf_STPs_mass [list[float]] Standard state mass enthalpies of formation for each component,
[J/kg].
property Hfgs
Ideal gas standard molar enthalpies of formation for each component, [J/mol].
Returns
Hfgs [list[float]] Ideal gas standard molar enthalpies of formation for each component,
[J/mol].
property Hfgs_mass
Ideal gas standard enthalpies of formation for each component, [J/kg].
Returns
Hfgs_mass [list[float]] Ideal gas standard enthalpies of formation for each component, [J/kg].
property Hfus_Tms
Molar heats of fusion for each component at their respective melting points, [J/mol].
Returns
Hfus_Tms [list[float]] Molar heats of fusion for each component at their respective melting
points, [J/mol].
property Hfus_Tms_mass
Heats of fusion for each component at their respective melting points, [J/kg].
Returns
Hfus_Tms_mass [list[float]] Heats of fusion for each component at their respective melting
points, [J/kg].
Holmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Holmium, [atoms/s]
Holmium_atom_flow()
Method to calculate and return the mole flow that is Holmium, [mol/s]
Holmium_atom_fraction()
Method to calculate and return the mole fraction that is Holmium element, [-]
Holmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Holmium element, [kg/s]
Holmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Holmium element, [-]
property Hsub_Tts
Heats of sublimation for each component at their respective triple points, [J/mol].
Returns
Hsub_Tts [list[float]] Heats of sublimation for each component at their respective triple
points, [J/mol].
property Hsub_Tts_mass
Heats of sublimation for each component at their respective triple points, [J/kg].
Returns
Hsub_Tts_mass [list[float]] Heats of sublimation for each component at their respective
triple points, [J/kg].

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Hsubs()
Method to calculate and return the pure-component enthalpy of sublimation of each species from the
thermo.phase_change.EnthalpySublimation objects.
Returns
Hsubs [list[float]] Sublimation enthalpies, [J/mol]

Notes

Warning: This is not necessarily consistent with the saturation enthalpy change calculated by a flash
algorithm.

property Hvap_298s
Molar heats of vaporization for each component at 298.15 K, [J/mol].
Returns
Hvap_298s [list[float]] Molar heats of vaporization for each component at 298.15 K, [J/mol].
property Hvap_298s_mass
Heats of vaporization for each component at 298.15 K, [J/kg].
Returns
Hvap_298s_mass [list[float]] Heats of vaporization for each component at 298.15 K, [J/kg].
property Hvap_Tbs
Molar heats of vaporization for each component at their respective normal boiling points, [J/mol].
Returns
Hvap_Tbs [list[float]] Molar heats of vaporization for each component at their respective
normal boiling points, [J/mol].
property Hvap_Tbs_mass
Heats of vaporization for each component at their respective normal boiling points, [J/kg].
Returns
Hvap_Tbs_mass [list[float]] Heats of vaporization for each component at their respective
normal boiling points, [J/kg].
Hvaps()
Method to calculate and return the pure-component enthalpy of vaporization of each species from the
thermo.phase_change.EnthalpyVaporization objects.
Returns
Hvaps [list[float]] Enthalpies of vaporization, [J/mol]

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Notes

Warning: This is not necessarily consistent with the saturation enthalpy change calculated by a flash
algorithm.

Hydrogen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Hydrogen, [atoms/s]
Hydrogen_atom_flow()
Method to calculate and return the mole flow that is Hydrogen, [mol/s]
Hydrogen_atom_fraction()
Method to calculate and return the mole fraction that is Hydrogen element, [-]
Hydrogen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Hydrogen element, [kg/s]
Hydrogen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Hydrogen element, [-]
INCOMPRESSIBLE_CONST = 1e+30
property InChI_Keys
InChI Keys for each component, [-].
Returns
InChI_Keys [list[str]] InChI Keys for each component, [-].
property InChIs
InChI strings for each component, [-].
Returns
InChIs [list[str]] InChI strings for each component, [-].
Indium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Indium, [atoms/s]
Indium_atom_flow()
Method to calculate and return the mole flow that is Indium, [mol/s]
Indium_atom_fraction()
Method to calculate and return the mole fraction that is Indium element, [-]
Indium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Indium element, [kg/s]
Indium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Indium element, [-]
Iodine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iodine, [atoms/s]
Iodine_atom_flow()
Method to calculate and return the mole flow that is Iodine, [mol/s]
Iodine_atom_fraction()
Method to calculate and return the mole fraction that is Iodine element, [-]
Iodine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iodine element, [kg/s]

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Iodine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iodine element, [-]
Iridium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iridium, [atoms/s]
Iridium_atom_flow()
Method to calculate and return the mole flow that is Iridium, [mol/s]
Iridium_atom_fraction()
Method to calculate and return the mole fraction that is Iridium element, [-]
Iridium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iridium element, [kg/s]
Iridium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iridium element, [-]
Iron_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Iron, [atoms/s]
Iron_atom_flow()
Method to calculate and return the mole flow that is Iron, [mol/s]
Iron_atom_fraction()
Method to calculate and return the mole fraction that is Iron element, [-]
Iron_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Iron element, [kg/s]
Iron_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Iron element, [-]
Joule_Thomson()
Method to calculate and return the Joule-Thomson coefficient of the phase.
(︂ )︂ [︂ (︂ )︂ ]︂
𝜕𝑇 1 𝜕𝑉 𝑉
𝜇𝐽𝑇 = = 𝑇 −𝑉 = (𝛽𝑇 − 1)
𝜕𝑃 𝐻 𝐶𝑝 𝜕𝑇 𝑃 𝐶𝑝

Returns
mu_JT [float] Joule-Thomson coefficient [K/Pa]
Krypton_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Krypton, [atoms/s]
Krypton_atom_flow()
Method to calculate and return the mole flow that is Krypton, [mol/s]
Krypton_atom_fraction()
Method to calculate and return the mole fraction that is Krypton element, [-]
Krypton_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Krypton element, [kg/s]
Krypton_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Krypton element, [-]
property LFLs
Lower flammability limits for each component, [-].
Returns
LFLs [list[float]] Lower flammability limits for each component, [-].

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LOG_P_REF_IG = 11.52608845149651
Lanthanum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lanthanum, [atoms/s]
Lanthanum_atom_flow()
Method to calculate and return the mole flow that is Lanthanum, [mol/s]
Lanthanum_atom_fraction()
Method to calculate and return the mole fraction that is Lanthanum element, [-]
Lanthanum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lanthanum element, [kg/s]
Lanthanum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lanthanum element, [-]
Lawrencium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lawrencium, [atoms/s]
Lawrencium_atom_flow()
Method to calculate and return the mole flow that is Lawrencium, [mol/s]
Lawrencium_atom_fraction()
Method to calculate and return the mole fraction that is Lawrencium element, [-]
Lawrencium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lawrencium element, [kg/s]
Lawrencium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lawrencium element, [-]
Lead_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lead, [atoms/s]
Lead_atom_flow()
Method to calculate and return the mole flow that is Lead, [mol/s]
Lead_atom_fraction()
Method to calculate and return the mole fraction that is Lead element, [-]
Lead_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lead element, [kg/s]
Lead_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lead element, [-]
Lithium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lithium, [atoms/s]
Lithium_atom_flow()
Method to calculate and return the mole flow that is Lithium, [mol/s]
Lithium_atom_fraction()
Method to calculate and return the mole fraction that is Lithium element, [-]
Lithium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lithium element, [kg/s]
Lithium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lithium element, [-]
Livermorium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Livermorium, [atoms/s]

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Livermorium_atom_flow()
Method to calculate and return the mole flow that is Livermorium, [mol/s]
Livermorium_atom_fraction()
Method to calculate and return the mole fraction that is Livermorium element, [-]
Livermorium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Livermorium element, [kg/s]
Livermorium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Livermorium element, [-]
Lutetium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Lutetium, [atoms/s]
Lutetium_atom_flow()
Method to calculate and return the mole flow that is Lutetium, [mol/s]
Lutetium_atom_fraction()
Method to calculate and return the mole fraction that is Lutetium element, [-]
Lutetium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Lutetium element, [kg/s]
Lutetium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Lutetium element, [-]
MW()
Method to calculate and return molecular weight of the phase.
∑︁
MW = 𝑧𝑖 MW𝑖
𝑖

Returns
MW [float] Molecular weight, [g/mol]
MW_inv()
Method to calculate and return inverse of molecular weight of the phase.
1 1
= ∑︀
MW 𝑖 𝑧𝑖 MW𝑖

Returns
MW_inv [float] Inverse of molecular weight, [mol/g]
property MWs
Similatiry variables for each component, [g/mol].
Returns
MWs [list[float]] Similatiry variables for each component, [g/mol].
Magnesium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Magnesium, [atoms/s]
Magnesium_atom_flow()
Method to calculate and return the mole flow that is Magnesium, [mol/s]
Magnesium_atom_fraction()
Method to calculate and return the mole fraction that is Magnesium element, [-]
Magnesium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Magnesium element, [kg/s]

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Magnesium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Magnesium element, [-]
Manganese_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Manganese, [atoms/s]
Manganese_atom_flow()
Method to calculate and return the mole flow that is Manganese, [mol/s]
Manganese_atom_fraction()
Method to calculate and return the mole fraction that is Manganese element, [-]
Manganese_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Manganese element, [kg/s]
Manganese_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Manganese element, [-]
Meitnerium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Meitnerium, [atoms/s]
Meitnerium_atom_flow()
Method to calculate and return the mole flow that is Meitnerium, [mol/s]
Meitnerium_atom_fraction()
Method to calculate and return the mole fraction that is Meitnerium element, [-]
Meitnerium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Meitnerium element, [kg/s]
Meitnerium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Meitnerium element, [-]
Mendelevium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Mendelevium, [atoms/s]
Mendelevium_atom_flow()
Method to calculate and return the mole flow that is Mendelevium, [mol/s]
Mendelevium_atom_fraction()
Method to calculate and return the mole fraction that is Mendelevium element, [-]
Mendelevium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Mendelevium element, [kg/s]
Mendelevium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Mendelevium element, [-]
Mercury_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Mercury, [atoms/s]
Mercury_atom_flow()
Method to calculate and return the mole flow that is Mercury, [mol/s]
Mercury_atom_fraction()
Method to calculate and return the mole fraction that is Mercury element, [-]
Mercury_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Mercury element, [kg/s]
Mercury_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Mercury element, [-]

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Molybdenum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Molybdenum, [atoms/s]
Molybdenum_atom_flow()
Method to calculate and return the mole flow that is Molybdenum, [mol/s]
Molybdenum_atom_fraction()
Method to calculate and return the mole fraction that is Molybdenum element, [-]
Molybdenum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Molybdenum element, [kg/s]
Molybdenum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Molybdenum element, [-]
Moscovium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Moscovium, [atoms/s]
Moscovium_atom_flow()
Method to calculate and return the mole flow that is Moscovium, [mol/s]
Moscovium_atom_fraction()
Method to calculate and return the mole fraction that is Moscovium element, [-]
Moscovium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Moscovium element, [kg/s]
Moscovium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Moscovium element, [-]
Neodymium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neodymium, [atoms/s]
Neodymium_atom_flow()
Method to calculate and return the mole flow that is Neodymium, [mol/s]
Neodymium_atom_fraction()
Method to calculate and return the mole fraction that is Neodymium element, [-]
Neodymium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neodymium element, [kg/s]
Neodymium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neodymium element, [-]
Neon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neon, [atoms/s]
Neon_atom_flow()
Method to calculate and return the mole flow that is Neon, [mol/s]
Neon_atom_fraction()
Method to calculate and return the mole fraction that is Neon element, [-]
Neon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neon element, [kg/s]
Neon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neon element, [-]
Neptunium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Neptunium, [atoms/s]

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Neptunium_atom_flow()
Method to calculate and return the mole flow that is Neptunium, [mol/s]
Neptunium_atom_fraction()
Method to calculate and return the mole fraction that is Neptunium element, [-]
Neptunium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Neptunium element, [kg/s]
Neptunium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Neptunium element, [-]
Nickel_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nickel, [atoms/s]
Nickel_atom_flow()
Method to calculate and return the mole flow that is Nickel, [mol/s]
Nickel_atom_fraction()
Method to calculate and return the mole fraction that is Nickel element, [-]
Nickel_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nickel element, [kg/s]
Nickel_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nickel element, [-]
Nihonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nihonium, [atoms/s]
Nihonium_atom_flow()
Method to calculate and return the mole flow that is Nihonium, [mol/s]
Nihonium_atom_fraction()
Method to calculate and return the mole fraction that is Nihonium element, [-]
Nihonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nihonium element, [kg/s]
Nihonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nihonium element, [-]
Niobium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Niobium, [atoms/s]
Niobium_atom_flow()
Method to calculate and return the mole flow that is Niobium, [mol/s]
Niobium_atom_fraction()
Method to calculate and return the mole fraction that is Niobium element, [-]
Niobium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Niobium element, [kg/s]
Niobium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Niobium element, [-]
Nitrogen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nitrogen, [atoms/s]
Nitrogen_atom_flow()
Method to calculate and return the mole flow that is Nitrogen, [mol/s]

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Nitrogen_atom_fraction()
Method to calculate and return the mole fraction that is Nitrogen element, [-]
Nitrogen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nitrogen element, [kg/s]
Nitrogen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nitrogen element, [-]
Nobelium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Nobelium, [atoms/s]
Nobelium_atom_flow()
Method to calculate and return the mole flow that is Nobelium, [mol/s]
Nobelium_atom_fraction()
Method to calculate and return the mole fraction that is Nobelium element, [-]
Nobelium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Nobelium element, [kg/s]
Nobelium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Nobelium element, [-]
property ODPs
Ozone Depletion Potentials for each component (impact/mass chemical)/(impact/mass CFC-11), [-].
Returns
ODPs [list[float]] Ozone Depletion Potentials for each component (impact/mass chemi-
cal)/(impact/mass CFC-11), [-].
Oganesson_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Oganesson, [atoms/s]
Oganesson_atom_flow()
Method to calculate and return the mole flow that is Oganesson, [mol/s]
Oganesson_atom_fraction()
Method to calculate and return the mole fraction that is Oganesson element, [-]
Oganesson_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Oganesson element, [kg/s]
Oganesson_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Oganesson element, [-]
Osmium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Osmium, [atoms/s]
Osmium_atom_flow()
Method to calculate and return the mole flow that is Osmium, [mol/s]
Osmium_atom_fraction()
Method to calculate and return the mole fraction that is Osmium element, [-]
Osmium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Osmium element, [kg/s]
Osmium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Osmium element, [-]
Oxygen_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Oxygen, [atoms/s]

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Oxygen_atom_flow()
Method to calculate and return the mole flow that is Oxygen, [mol/s]
Oxygen_atom_fraction()
Method to calculate and return the mole fraction that is Oxygen element, [-]
Oxygen_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Oxygen element, [kg/s]
Oxygen_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Oxygen element, [-]
PIP()
Method to calculate and return the phase identification parameter of the phase.
[︃ 2 2
]︃
𝜕 𝑃 𝜕 𝑃
𝜕𝑉 𝜕𝑇 𝜕𝑉 2
Π=𝑉 𝜕𝑃
− 𝜕𝑃
𝜕𝑇 𝜕𝑉

Returns
PIP [float] Phase identification parameter, [-]
property PSRK_groups
PSRK subgroup: count groups for each component, [-].
Returns
PSRK_groups [list[dict]] PSRK subgroup: count groups for each component, [-].
P_MAX_FIXED = 1000000000.0
P_MIN_FIXED = 0.01
P_REF_IG = 101325.0
P_REF_IG_INV = 9.869232667160129e-06
property P_calc
P_max_at_V(V )
Dummy method. The idea behind this method, which is implemented by some subclasses, is to calculate
the maximum pressure the phase can create at a constant volume, if one exists; returns None otherwise.
This method, as a dummy method, always returns None.
Parameters
V [float] Constant molar volume, [m^3/mol]
Returns
P [float] Maximum possible isochoric pressure, [Pa]
P_transitions()
Dummy method. The idea behind this method is to calculate any pressures (at constant temperature) which
cause the phase properties to become discontinuous.
Returns
P_transitions [list[float]] Transition pressures, [Pa]
Palladium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Palladium, [atoms/s]
Palladium_atom_flow()
Method to calculate and return the mole flow that is Palladium, [mol/s]

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Palladium_atom_fraction()
Method to calculate and return the mole fraction that is Palladium element, [-]
Palladium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Palladium element, [kg/s]
Palladium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Palladium element, [-]
property Parachors
Parachors for each component, [N^0.25*m^2.75/mol].
Returns
Parachors [list[float]] Parachors for each component, [N^0.25*m^2.75/mol].
property Pcs
Critical pressures for each component, [Pa].
Returns
Pcs [list[float]] Critical pressures for each component, [Pa].
Phosphorus_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Phosphorus, [atoms/s]
Phosphorus_atom_flow()
Method to calculate and return the mole flow that is Phosphorus, [mol/s]
Phosphorus_atom_fraction()
Method to calculate and return the mole fraction that is Phosphorus element, [-]
Phosphorus_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Phosphorus element, [kg/s]
Phosphorus_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Phosphorus element, [-]
Platinum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Platinum, [atoms/s]
Platinum_atom_flow()
Method to calculate and return the mole flow that is Platinum, [mol/s]
Platinum_atom_fraction()
Method to calculate and return the mole fraction that is Platinum element, [-]
Platinum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Platinum element, [kg/s]
Platinum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Platinum element, [-]
Plutonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Plutonium, [atoms/s]
Plutonium_atom_flow()
Method to calculate and return the mole flow that is Plutonium, [mol/s]
Plutonium_atom_fraction()
Method to calculate and return the mole fraction that is Plutonium element, [-]
Plutonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Plutonium element, [kg/s]

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Plutonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Plutonium element, [-]
Pmc()
Method to calculate and return the mechanical critical pressure of the phase.
Returns
Pmc [float] Mechanical critical pressure, [Pa]
Polonium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Polonium, [atoms/s]
Polonium_atom_flow()
Method to calculate and return the mole flow that is Polonium, [mol/s]
Polonium_atom_fraction()
Method to calculate and return the mole fraction that is Polonium element, [-]
Polonium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Polonium element, [kg/s]
Polonium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Polonium element, [-]
Potassium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Potassium, [atoms/s]
Potassium_atom_flow()
Method to calculate and return the mole flow that is Potassium, [mol/s]
Potassium_atom_fraction()
Method to calculate and return the mole fraction that is Potassium element, [-]
Potassium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Potassium element, [kg/s]
Potassium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Potassium element, [-]
Prandtl()
Method to calculate and return the Prandtl number of the phase

𝐶𝑝 𝜇 𝜈 𝐶𝑝 𝜌𝜈
𝑃𝑟 = = =
𝑘 𝛼 𝑘
Returns
Pr [float] Prandtl number []
Praseodymium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Praseodymium, [atoms/s]
Praseodymium_atom_flow()
Method to calculate and return the mole flow that is Praseodymium, [mol/s]
Praseodymium_atom_fraction()
Method to calculate and return the mole fraction that is Praseodymium element, [-]
Praseodymium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Praseodymium element, [kg/s]
Praseodymium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Praseodymium element, [-]

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Promethium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Promethium, [atoms/s]
Promethium_atom_flow()
Method to calculate and return the mole flow that is Promethium, [mol/s]
Promethium_atom_fraction()
Method to calculate and return the mole fraction that is Promethium element, [-]
Promethium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Promethium element, [kg/s]
Promethium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Promethium element, [-]
Protactinium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Protactinium, [atoms/s]
Protactinium_atom_flow()
Method to calculate and return the mole flow that is Protactinium, [mol/s]
Protactinium_atom_fraction()
Method to calculate and return the mole fraction that is Protactinium element, [-]
Protactinium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Protactinium element, [kg/s]
Protactinium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Protactinium element, [-]
property Psat_298s
Vapor pressures for each component at 298.15 K, [Pa].
Returns
Psat_298s [list[float]] Vapor pressures for each component at 298.15 K, [Pa].
Psats()
Method to calculate and return the pure-component vapor pressures of each species from the thermo.
vapor_pressure.VaporPressure objects.
Returns
Psats [list[float]] Vapor pressures, [Pa]

Notes

Warning: This is not necessarily consistent with the saturation pressure calculated by a flash algorithm.

Psats_poly_fit = False
Psubs()
Method to calculate and return the pure-component sublimation of each species from the thermo.
vapor_pressure.SublimationPressure objects.
Returns
Psubs [list[float]] Sublimation pressures, [Pa]

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Notes

Warning: This is not necessarily consistent with the saturation pressure calculated by a flash algorithm.

property Pts
Triple point pressures for each component, [Pa].
Returns
Pts [list[float]] Triple point pressures for each component, [Pa].
property PubChems
Pubchem IDs for each component, [-].
Returns
PubChems [list[int]] Pubchem IDs for each component, [-].
property Q
Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Q_calc
Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Qg
Method to return the volume flow rate of this phase as an ideal gas, using the configured temperature
T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to an Equilibri-
umStream. This method totally ignores phase equilibrium.
Returns
Qg [float] Ideal gas flow rate of the phase, [m^3/s]
property Qg_calc
Method to return the volume flow rate of this phase as an ideal gas, using the configured temperature
T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to an Equilibri-
umStream. This method totally ignores phase equilibrium.
Returns
Qg [float] Ideal gas flow rate of the phase, [m^3/s]
property Qgs
Method to return the volume flow rate of each component in this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to
an EquilibriumStream. This method totally ignores phase equilibrium.
Returns
Qgs [float] Ideal gas flow rates of the components in the phase, [m^3/s]

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property Qgs_calc
Method to return the volume flow rate of each component in this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to
an EquilibriumStream. This method totally ignores phase equilibrium.
Returns
Qgs [float] Ideal gas flow rates of the components in the phase, [m^3/s]
property Ql
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Ql [float] Ideal liquid flow rate of the phase, [m^3/s]
property Ql_calc
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Ql [float] Ideal liquid flow rate of the phase, [m^3/s]
property Qls
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
property Qls_calc
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
R = 8.31446261815324
R2 = 69.13028862866763
property RI_Ts
Temperatures at which the refractive indexes were reported for each component, [K].
Returns
RI_Ts [list[float]] Temperatures at which the refractive indexes were reported for each com-
ponent, [K].
property RIs
Refractive indexes for each component, [-].
Returns
RIs [list[float]] Refractive indexes for each component, [-].
R_inv = 0.12027235504272604

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Radium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Radium, [atoms/s]
Radium_atom_flow()
Method to calculate and return the mole flow that is Radium, [mol/s]
Radium_atom_fraction()
Method to calculate and return the mole fraction that is Radium element, [-]
Radium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Radium element, [kg/s]
Radium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Radium element, [-]
Radon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Radon, [atoms/s]
Radon_atom_flow()
Method to calculate and return the mole flow that is Radon, [mol/s]
Radon_atom_fraction()
Method to calculate and return the mole fraction that is Radon element, [-]
Radon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Radon element, [kg/s]
Radon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Radon element, [-]
Rhenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rhenium, [atoms/s]
Rhenium_atom_flow()
Method to calculate and return the mole flow that is Rhenium, [mol/s]
Rhenium_atom_fraction()
Method to calculate and return the mole fraction that is Rhenium element, [-]
Rhenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rhenium element, [kg/s]
Rhenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rhenium element, [-]
Rhodium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rhodium, [atoms/s]
Rhodium_atom_flow()
Method to calculate and return the mole flow that is Rhodium, [mol/s]
Rhodium_atom_fraction()
Method to calculate and return the mole fraction that is Rhodium element, [-]
Rhodium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rhodium element, [kg/s]
Rhodium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rhodium element, [-]
Roentgenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Roentgenium, [atoms/s]

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Roentgenium_atom_flow()
Method to calculate and return the mole flow that is Roentgenium, [mol/s]
Roentgenium_atom_fraction()
Method to calculate and return the mole fraction that is Roentgenium element, [-]
Roentgenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Roentgenium element, [kg/s]
Roentgenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Roentgenium element, [-]
Rubidium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rubidium, [atoms/s]
Rubidium_atom_flow()
Method to calculate and return the mole flow that is Rubidium, [mol/s]
Rubidium_atom_fraction()
Method to calculate and return the mole fraction that is Rubidium element, [-]
Rubidium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rubidium element, [kg/s]
Rubidium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rubidium element, [-]
Ruthenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Ruthenium, [atoms/s]
Ruthenium_atom_flow()
Method to calculate and return the mole flow that is Ruthenium, [mol/s]
Ruthenium_atom_fraction()
Method to calculate and return the mole fraction that is Ruthenium element, [-]
Ruthenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Ruthenium element, [kg/s]
Ruthenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Ruthenium element, [-]
Rutherfordium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Rutherfordium, [atoms/s]
Rutherfordium_atom_flow()
Method to calculate and return the mole flow that is Rutherfordium, [mol/s]
Rutherfordium_atom_fraction()
Method to calculate and return the mole fraction that is Rutherfordium element, [-]
Rutherfordium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Rutherfordium element, [kg/s]
Rutherfordium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Rutherfordium element, [-]
S()
Method to calculate and return the entropy of the phase. The reference state for most subclasses is an
ideal-gas entropy of zero at 298.15 K and 101325 Pa.
Returns
S [float] Molar entropy, [J/(mol*K)]

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property S0gs
Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component, [J/(mol*K)].
Returns
S0gs [list[float]] Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component,
[J/(mol*K)].
property S0gs_mass
Ideal gas absolute entropies at 298.15 K at 1 atm for each component, [J/(kg*K)].
Returns
S0gs_mass [list[float]] Ideal gas absolute entropies at 298.15 K at 1 atm for each component,
[J/(kg*K)].
SG()
Method to calculate and return the standard liquid specific gravity of the phase, using constant liquid pure
component densities not calculated by the phase object, at 60 °F.
Returns
SG [float] Specific gravity of the liquid, [-]

Notes

The reference density of water is from the IAPWS-95 standard - 999.0170824078306 kg/m^3.
SG_gas()
Method to calculate and return the specific gravity of the phase with respect to a gas reference density.
Returns
SG_gas [float] Specific gravity of the gas, [-]

Notes

The reference molecular weight of air used is 28.9586 g/mol.

property STELs
Short term exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns
STELs [list[tuple[(float, str)]]] Short term exposure limits to chemicals (and their units; ppm
or mg/m^3), [various].
S_dep_flow()
Method to return the flow rate of the difference between the ideal-gas entropy of this phase and the actual
entropy of the phase This method is only available when the phase is linked to an EquilibriumStream.
Returns
S_dep_flow [float] Flow rate of departure entropy, [J/(K*s)]
S_dep_mass()
Method to calculate and return the mass departure entropy of the phase.
Returns
S_dep_mass [float] Departure mass entropy free energy, [J/(kg*K)]

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S_dep_phi_consistency()
Method to calculate and return a consistency check between ideal gas entropy behavior, and the fugacity
coefficients and their temperature derivatives.
(︂ )︂
from phi
∑︁ 𝜕 ln 𝜑𝑖
𝑆𝑑𝑒𝑝 =− 𝑧𝑖 𝑅 ln 𝜑𝑖 + 𝑇
𝑖
𝜕𝑇

Returns
from phi implemented
error [float] Relative consistency error |1 − 𝑆𝑑𝑒𝑝 /𝑆𝑑𝑒𝑝 |, [-]
S_flow()
Method to return the flow rate of entropy of this phase. This method is only available when the phase is
linked to an EquilibriumStream.
Returns
S_flow [float] Flow rate of entropy, [J/(K*s)]
S_formation_ideal_gas()
Method to calculate and return the ideal-gas entropy of formation of the phase (as if the phase was an ideal
gas).
∑︁
𝑆𝑓𝑖𝑔𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 𝑧𝑖 𝑆𝑓,𝑖
𝑖

Returns
S_formation_ideal_gas [float] Entropy of formation of the phase on a formation basis as an
ideal gas, [J/(mol*K)]
S_formation_ideal_gas_mass()
Method to calculate and return the mass ideal-gas formation entropy of the phase.
Returns
S_formation_ideal_gas_mass [float] Formation mass entropy, [J/(kg*K)]
S_from_phi()
Method to calculate and return the entropy of the fluid as calculated from the ideal-gas entropy and the the
fugacity coefficients’ temperature derivatives.
(︂ )︂
∑︁ 𝜕 ln 𝜑𝑖
𝑆 = 𝑆 𝑖𝑔 − 𝑧𝑖 𝑅 ln 𝜑𝑖 + 𝑇
𝑖
𝜕𝑇

Returns
S [float] Entropy as calculated from fugacity coefficient temperature derivatives [J/(mol*K)]
S_ideal_gas()
Method to calculate and return the ideal-gas entropy of the phase.
(︂ )︂
𝑖𝑔
∑︁ 𝑖𝑔 𝑃 ∑︁
𝑆 = 𝑧𝑖 𝑆𝑖 − 𝑅 ln −𝑅 𝑧𝑖 ln(𝑧𝑖 )
𝑖
𝑃𝑟𝑒𝑓 𝑖

Returns
S [float] Ideal gas molar entropy, [J/(mol*K)]
S_ideal_gas_mass()
Method to calculate and return the mass ideal-gas entropy of the phase.
Returns

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S_ideal_gas_mass [float] Ideal gas mass entropy, [J/(kg*K)]

S_mass()
Method to calculate and return mass entropy of the phase.

1000𝑆𝑚𝑜𝑙𝑎𝑟
𝑆𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
S_mass [float] Mass enthalpy, [J/(kg*K)]
S_phi_consistency()
Method to calculate and return a consistency check between ideal gas entropy behavior, and the fugacity
coefficients and their temperature derivatives.
(︂ )︂
∑︁ 𝜕 ln 𝜑𝑖
𝑆 = 𝑆 𝑖𝑔 − 𝑧𝑖 𝑅 ln 𝜑𝑖 + 𝑇
𝑖
𝜕𝑇

Returns
error [float] Relative consistency error |1 − 𝑆 from phi /𝑆 implemented |, [-]
S_reactive()
Method to calculate and return the entropy of the phase on a reactive basis, using the Sfs values of the phase.
∑︁
𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝑆 + 𝑧𝑖 𝑆𝑓,𝑖
𝑖

Returns
S_reactive [float] Entropy of the phase on a reactive basis, [J/(mol*K)]
S_reactive_mass()
Method to calculate and return mass entropy on a reactive basis of the phase.

1000𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝑆𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
S_reactive_mass [float] Mass entropy on a reactive basis, [J/(kg*K)]
Samarium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Samarium, [atoms/s]
Samarium_atom_flow()
Method to calculate and return the mole flow that is Samarium, [mol/s]
Samarium_atom_fraction()
Method to calculate and return the mole fraction that is Samarium element, [-]
Samarium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Samarium element, [kg/s]
Samarium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Samarium element, [-]
Scandium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Scandium, [atoms/s]
Scandium_atom_flow()
Method to calculate and return the mole flow that is Scandium, [mol/s]

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Scandium_atom_fraction()
Method to calculate and return the mole fraction that is Scandium element, [-]
Scandium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Scandium element, [kg/s]
Scandium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Scandium element, [-]
Seaborgium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Seaborgium, [atoms/s]
Seaborgium_atom_flow()
Method to calculate and return the mole flow that is Seaborgium, [mol/s]
Seaborgium_atom_fraction()
Method to calculate and return the mole fraction that is Seaborgium element, [-]
Seaborgium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Seaborgium element, [kg/s]
Seaborgium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Seaborgium element, [-]
Selenium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Selenium, [atoms/s]
Selenium_atom_flow()
Method to calculate and return the mole flow that is Selenium, [mol/s]
Selenium_atom_fraction()
Method to calculate and return the mole fraction that is Selenium element, [-]
Selenium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Selenium element, [kg/s]
Selenium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Selenium element, [-]
property Sfgs
Ideal gas standard molar entropies of formation for each component, [J/(mol*K)].
Returns
Sfgs [list[float]] Ideal gas standard molar entropies of formation for each component,
[J/(mol*K)].
property Sfgs_mass
Ideal gas standard entropies of formation for each component, [J/(kg*K)].
Returns
Sfgs_mass [list[float]] Ideal gas standard entropies of formation for each component,
[J/(kg*K)].
Silicon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Silicon, [atoms/s]
Silicon_atom_flow()
Method to calculate and return the mole flow that is Silicon, [mol/s]
Silicon_atom_fraction()
Method to calculate and return the mole fraction that is Silicon element, [-]

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Silicon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Silicon element, [kg/s]
Silicon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Silicon element, [-]
Silver_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Silver, [atoms/s]
Silver_atom_flow()
Method to calculate and return the mole flow that is Silver, [mol/s]
Silver_atom_fraction()
Method to calculate and return the mole fraction that is Silver element, [-]
Silver_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Silver element, [kg/s]
Silver_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Silver element, [-]
property Skins
Whether each compound can be absorbed through the skin or not, [-].
Returns
Skins [list[bool]] Whether each compound can be absorbed through the skin or not, [-].
Sodium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Sodium, [atoms/s]
Sodium_atom_flow()
Method to calculate and return the mole flow that is Sodium, [mol/s]
Sodium_atom_fraction()
Method to calculate and return the mole fraction that is Sodium element, [-]
Sodium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Sodium element, [kg/s]
Sodium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Sodium element, [-]
property StielPolars
Stiel polar factors for each component, [-].
Returns
StielPolars [list[float]] Stiel polar factors for each component, [-].
property Stockmayers
Lennard-Jones Stockmayer parameters (depth of potential-energy minimum over k) for each component,
[K].
Returns
Stockmayers [list[float]] Lennard-Jones Stockmayer parameters (depth of potential-energy
minimum over k) for each component, [K].
Strontium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Strontium, [atoms/s]
Strontium_atom_flow()
Method to calculate and return the mole flow that is Strontium, [mol/s]

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Strontium_atom_fraction()
Method to calculate and return the mole fraction that is Strontium element, [-]
Strontium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Strontium element, [kg/s]
Strontium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Strontium element, [-]
Sulfur_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Sulfur, [atoms/s]
Sulfur_atom_flow()
Method to calculate and return the mole flow that is Sulfur, [mol/s]
Sulfur_atom_fraction()
Method to calculate and return the mole fraction that is Sulfur element, [-]
Sulfur_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Sulfur element, [kg/s]
Sulfur_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Sulfur element, [-]
property TWAs
Time-weighted average exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Returns
TWAs [list[tuple[(float, str)]]] Time-weighted average exposure limits to chemicals (and
their units; ppm or mg/m^3), [various].
T_MAX_FIXED = 10000.0
T_MAX_FLASH = 10000.0
T_MIN_FIXED = 0.001
T_MIN_FLASH = 1e-300
T_REF_IG = 298.15
T_REF_IG_INV = 0.0033540164346805303
The numerical inverse of T_REF_IG, stored to save a division.
property T_calc
T_max_at_V(V )
Method to calculate the maximum temperature the phase can create at a constant volume, if one exists;
returns None otherwise.
Parameters
V [float] Constant molar volume, [m^3/mol]
Pmax [float] Maximum possible isochoric pressure, if already known [Pa]
Returns
T [float] Maximum possible temperature, [K]
Tantalum_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tantalum, [atoms/s]
Tantalum_atom_flow()
Method to calculate and return the mole flow that is Tantalum, [mol/s]

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Tantalum_atom_fraction()
Method to calculate and return the mole fraction that is Tantalum element, [-]
Tantalum_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tantalum element, [kg/s]
Tantalum_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tantalum element, [-]
property Tautoignitions
Autoignition temperatures for each component, [K].
Returns
Tautoignitions [list[float]] Autoignition temperatures for each component, [K].
property Tbs
Boiling temperatures for each component, [K].
Returns
Tbs [list[float]] Boiling temperatures for each component, [K].
property Tcs
Critical temperatures for each component, [K].
Returns
Tcs [list[float]] Critical temperatures for each component, [K].
Technetium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Technetium, [atoms/s]
Technetium_atom_flow()
Method to calculate and return the mole flow that is Technetium, [mol/s]
Technetium_atom_fraction()
Method to calculate and return the mole fraction that is Technetium element, [-]
Technetium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Technetium element, [kg/s]
Technetium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Technetium element, [-]
Tellurium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tellurium, [atoms/s]
Tellurium_atom_flow()
Method to calculate and return the mole flow that is Tellurium, [mol/s]
Tellurium_atom_fraction()
Method to calculate and return the mole fraction that is Tellurium element, [-]
Tellurium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tellurium element, [kg/s]
Tellurium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tellurium element, [-]
Tennessine_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tennessine, [atoms/s]
Tennessine_atom_flow()
Method to calculate and return the mole flow that is Tennessine, [mol/s]

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Tennessine_atom_fraction()
Method to calculate and return the mole fraction that is Tennessine element, [-]
Tennessine_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tennessine element, [kg/s]
Tennessine_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tennessine element, [-]
Terbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Terbium, [atoms/s]
Terbium_atom_flow()
Method to calculate and return the mole flow that is Terbium, [mol/s]
Terbium_atom_fraction()
Method to calculate and return the mole fraction that is Terbium element, [-]
Terbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Terbium element, [kg/s]
Terbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Terbium element, [-]
property Tflashs
Flash point temperatures for each component, [K].
Returns
Tflashs [list[float]] Flash point temperatures for each component, [K].
Thallium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thallium, [atoms/s]
Thallium_atom_flow()
Method to calculate and return the mole flow that is Thallium, [mol/s]
Thallium_atom_fraction()
Method to calculate and return the mole fraction that is Thallium element, [-]
Thallium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thallium element, [kg/s]
Thallium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thallium element, [-]
Thorium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thorium, [atoms/s]
Thorium_atom_flow()
Method to calculate and return the mole flow that is Thorium, [mol/s]
Thorium_atom_fraction()
Method to calculate and return the mole fraction that is Thorium element, [-]
Thorium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thorium element, [kg/s]
Thorium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thorium element, [-]
Thulium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Thulium, [atoms/s]

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Thulium_atom_flow()
Method to calculate and return the mole flow that is Thulium, [mol/s]
Thulium_atom_fraction()
Method to calculate and return the mole fraction that is Thulium element, [-]
Thulium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Thulium element, [kg/s]
Thulium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Thulium element, [-]
Tin_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tin, [atoms/s]
Tin_atom_flow()
Method to calculate and return the mole flow that is Tin, [mol/s]
Tin_atom_fraction()
Method to calculate and return the mole fraction that is Tin element, [-]
Tin_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tin element, [kg/s]
Tin_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tin element, [-]
Titanium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Titanium, [atoms/s]
Titanium_atom_flow()
Method to calculate and return the mole flow that is Titanium, [mol/s]
Titanium_atom_fraction()
Method to calculate and return the mole fraction that is Titanium element, [-]
Titanium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Titanium element, [kg/s]
Titanium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Titanium element, [-]
Tmc()
Method to calculate and return the mechanical critical temperature of the phase.
Returns
Tmc [float] Mechanical critical temperature, [K]
property Tms
Melting temperatures for each component, [K].
Returns
Tms [list[float]] Melting temperatures for each component, [K].
property Tts
Triple point temperatures for each component, [K].
Returns
Tts [list[float]] Triple point temperatures for each component, [K].
Tungsten_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Tungsten, [atoms/s]

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Tungsten_atom_flow()
Method to calculate and return the mole flow that is Tungsten, [mol/s]
Tungsten_atom_fraction()
Method to calculate and return the mole fraction that is Tungsten element, [-]
Tungsten_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Tungsten element, [kg/s]
Tungsten_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Tungsten element, [-]
U()
Method to calculate and return the internal energy of the phase.

𝑈 = 𝐻 − 𝑃𝑉

Returns
U [float] Internal energy, [J/mol]
property UFLs
Upper flammability limits for each component, [-].
Returns
UFLs [list[float]] Upper flammability limits for each component, [-].
property UNIFAC_Dortmund_groups
UNIFAC_Dortmund_group: count groups for each component, [-].
Returns
UNIFAC_Dortmund_groups [list[dict]] UNIFAC_Dortmund_group: count groups for
each component, [-].
property UNIFAC_Qs
UNIFAC Q parameters for each component, [-].
Returns
UNIFAC_Qs [list[float]] UNIFAC Q parameters for each component, [-].
property UNIFAC_Rs
UNIFAC R parameters for each component, [-].
Returns
UNIFAC_Rs [list[float]] UNIFAC R parameters for each component, [-].
property UNIFAC_groups
UNIFAC_group: count groups for each component, [-].
Returns
UNIFAC_groups [list[dict]] UNIFAC_group: count groups for each component, [-].
U_dep()
Method to calculate and return the departure internal energy of the phase.

𝑈𝑑𝑒𝑝 = 𝐻𝑑𝑒𝑝 − 𝑃 𝑉𝑑𝑒𝑝

Returns
U_dep [float] Departure internal energy, [J/mol]

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U_dep_flow()
Method to return the flow rate of the difference between the ideal-gas internal energy of this phase and the
actual internal energy of the phase This method is only available when the phase is linked to an Equilibri-
umStream.
Returns
U_dep_flow [float] Flow rate of departure internal energy, [J/s]
U_dep_mass()
Method to calculate and return the departure mass internal energy of the phase.
Returns
U_dep_mass [float] Departure mass internal energy, [J/kg]
U_flow()
Method to return the flow rate of internal energy of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
U_flow [float] Flow rate of internal energy, [J/s]
U_formation_ideal_gas()
Method to calculate and return the ideal-gas internal energy of formation of the phase (as if the phase was
an ideal gas).

𝑈𝑓𝑖𝑔𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 𝐻𝑓𝑖𝑔𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 − 𝑃𝑟𝑒𝑓

𝑖𝑔
𝑉 𝑖𝑔

Returns
U_formation_ideal_gas [float] Internal energy of formation of the phase on a formation
basis as an ideal gas, [J/(mol)]
U_formation_ideal_gas_mass()
Method to calculate and return the ideal-gas formation mass internal energy of the phase.
Returns
U_formation_ideal_gas_mass [float] Formation mass internal energy, [J/kg]
U_ideal_gas()
Method to calculate and return the ideal-gas internal energy of the phase.

𝑈 𝑖𝑔 = 𝐻 𝑖𝑔 − 𝑃 𝑉 𝑖𝑔

Returns
U_ideal_gas [float] Ideal gas internal energy, [J/(mol)]
U_ideal_gas_mass()
Method to calculate and return the mass ideal-gas internal energy of the phase.
Returns
U_ideal_gas_mass [float] Ideal gas mass internal energy, [J/(kg)]
U_mass()
Method to calculate and return mass internal energy of the phase.
1000𝑈𝑚𝑜𝑙𝑎𝑟
𝑈𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns

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U_mass [float] Mass internal energy, [J/(kg)]

U_reactive()
Method to calculate and return the internal energy of the phase on a reactive basis.

𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 = 𝐻𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒 − 𝑃 𝑉

Returns
U_reactive [float] Internal energy of the phase on a reactive basis, [J/(mol)]
U_reactive_mass()
Method to calculate and return mass internal energy on a reactive basis of the phase.
1000𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑜𝑙𝑎𝑟
𝑈𝑟𝑒𝑎𝑐𝑡𝑖𝑣𝑒,𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
U_reactive_mass [float] Mass internal energy on a reactive basis, [J/kg]
Uranium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Uranium, [atoms/s]
Uranium_atom_flow()
Method to calculate and return the mole flow that is Uranium, [mol/s]
Uranium_atom_fraction()
Method to calculate and return the mole fraction that is Uranium element, [-]
Uranium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Uranium element, [kg/s]
Uranium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Uranium element, [-]
V()
Method to return the molar volume of the phase.
Returns
V [float] Molar volume, [m^3/mol]
property VF
Method to return the vapor fraction of the phase. If no vapor/gas is present, 0 is always returned. This
method is only available when the phase is linked to an EquilibriumState.
Returns
VF [float] Vapor fraction, [-]
property VF_calc
V_MAX_FIXED = 1000000000.0
V_MIN_FIXED = 1e-09
V_dep()
Method to calculate and return the departure (from ideal gas behavior) molar volume of the phase.
𝑅𝑇
𝑉𝑑𝑒𝑝 = 𝑉 −
𝑃
Returns
V_dep [float] Departure molar volume, [m^3/mol]

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V_from_phi()
Method to calculate and return the molar volume of the fluid as calculated from the pressure derivatives of
fugacity coefficients.
(︃(︃ )︃ )︃
∑︁ 𝜕 ln 𝜑𝑖
from phi P der
𝑉 = 𝑧𝑖 𝑃 + 1 𝑅𝑇 /𝑃
𝑖
𝜕𝑃

Returns
V [float] Molar volume, [m^3/mol]
V_gas()
Method to calculate and return the ideal-gas molar volume of the phase at the chosen reference temperature
and pressure, according to the temperature variable T_gas_ref and pressure variable P_gas_ref of the
thermo.bulk.BulkSettings.
𝑅𝑇𝑟𝑒𝑓
𝑉 𝑖𝑔 =
𝑃𝑟𝑒𝑓
Returns
V_gas [float] Ideal gas molar volume at the reference temperature and pressure, [m^3/mol]
V_gas_normal()
Method to calculate and return the ideal-gas molar volume of the phase at the normal temperature and
pressure, according to the temperature variable T_normal and pressure variable P_normal of the thermo.
bulk.BulkSettings.
𝑅𝑇𝑛𝑜𝑟𝑚
𝑉 𝑖𝑔 =
𝑃𝑛𝑜𝑟𝑚
Returns
V_gas_normal [float] Ideal gas molar volume at normal temperature and pressure,
[m^3/mol]
V_gas_standard()
Method to calculate and return the ideal-gas molar volume of the phase at the standard temperature and pres-
sure, according to the temperature variable T_standard and pressure variable P_standard of the thermo.
bulk.BulkSettings.
𝑅𝑇𝑠𝑡𝑑
𝑉 𝑖𝑔 =
𝑃𝑠𝑡𝑑
Returns
V_gas_standard [float] Ideal gas molar volume at standard temperature and pressure,
[m^3/mol]
V_ideal_gas()
Method to calculate and return the ideal-gas molar volume of the phase.
𝑅𝑇
𝑉 𝑖𝑔 =
𝑃
Returns
V [float] Ideal gas molar volume, [m^3/mol]
V_iter(force=False)
Method to calculate and return the volume of the phase in a way suitable for a TV resolution to converge
on the same pressure. This often means the return value of this method is an mpmath mpf. This dummy
method simply returns the implemented V method.

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Returns
V [float or mpf] Molar volume, [m^3/mol]
V_liquid_ref()
Method to calculate and return the liquid reference molar volume according to the temperature variable
T_liquid_volume_ref of thermo.bulk.BulkSettings and the composition of the phase.
∑︁
𝑉 = 𝑧𝑖 𝑉𝑖
𝑖

Returns
V_liquid_ref [float] Liquid molar volume at the reference condition, [m^3/mol]
V_mass()
Method to calculate and return the specific volume of the phase.

1000 · 𝑉 𝑀
𝑉𝑚𝑎𝑠𝑠 =
𝑀𝑊
Returns
V_mass [float] Specific volume of the phase, [m^3/kg]
V_phi_consistency()
Method to calculate and return a consistency check between molar volume, and the fugacity coefficients’
pressures derivatives.
(︃(︃ )︃ )︃
∑︁ 𝜕 ln 𝜑𝑖
from phi P der
𝑉 = 𝑧𝑖 𝑃 + 1 𝑅𝑇 /𝑃
𝑖
𝜕𝑃

Returns
error [float] Relative consistency error |1 − 𝑉 from phi P der /𝑉 implemented |, [-]
property Van_der_Waals_areas
Unnormalized Van der Waals areas for each component, [m^2/mol].
Returns
Van_der_Waals_areas [list[float]] Unnormalized Van der Waals areas for each component,
[m^2/mol].
property Van_der_Waals_volumes
Unnormalized Van der Waals volumes for each component, [m^3/mol].
Returns
Van_der_Waals_volumes [list[float]] Unnormalized Van der Waals volumes for each com-
ponent, [m^3/mol].
Vanadium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Vanadium, [atoms/s]
Vanadium_atom_flow()
Method to calculate and return the mole flow that is Vanadium, [mol/s]
Vanadium_atom_fraction()
Method to calculate and return the mole fraction that is Vanadium element, [-]
Vanadium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Vanadium element, [kg/s]

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Vanadium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Vanadium element, [-]
property Vcs
Critical molar volumes for each component, [m^3/mol].
Returns
Vcs [list[float]] Critical molar volumes for each component, [m^3/mol].
Vfgs()
Method to calculate and return the ideal-gas volume fractions of the components of the phase. This is the
same as the mole fractions.
Returns
Vfgs [list[float]] Ideal-gas volume fractions of the components of the phase, [-]
property Vfgs_calc
Vfls()
Method to calculate and return the ideal-liquid volume fractions of the components of the phase, us-
ing the standard liquid densities at the temperature variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
Returns
Vfls [list[float]] Ideal-liquid volume fractions of the components of the phase, [-]
property Vfls_calc
Vls()
Method to calculate and return the pure-component liquid temperature-dependent molar volume of each
species from the thermo.volume.VolumeLiquid objects.
These values are normally along the saturation line.
Returns
Vls [list[float]] Pure component temperature dependent liquid molar volume, [m^3/mol]
Vmc()
Method to calculate and return the mechanical critical volume of the phase.
Returns
Vmc [float] Mechanical critical volume, [m^3/mol]
property Vmg_STPs
Gas molar volumes for each component at STP; metastable if normally another state, [m^3/mol].
Returns
Vmg_STPs [list[float]] Gas molar volumes for each component at STP; metastable if nor-
mally another state, [m^3/mol].
property Vml_60Fs
Liquid molar volumes for each component at 60 °F, [m^3/mol].
Returns
Vml_60Fs [list[float]] Liquid molar volumes for each component at 60 °F, [m^3/mol].
property Vml_STPs
Liquid molar volumes for each component at STP, [m^3/mol].
Returns

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Vml_STPs [list[float]] Liquid molar volumes for each component at STP, [m^3/mol].
property Vml_Tms
Liquid molar volumes for each component at their respective melting points, [m^3/mol].
Returns
Vml_Tms [list[float]] Liquid molar volumes for each component at their respective melting
points, [m^3/mol].
property Vms_Tms
Solid molar volumes for each component at their respective melting points, [m^3/mol].
Returns
Vms_Tms [list[float]] Solid molar volumes for each component at their respective melting
points, [m^3/mol].
Vss()
Method to calculate and return the pure-component solid temperature-dependent molar volume of each
species from the thermo.volume.VolumeSolid objects.
Returns
Vss [list[float]] Pure component temperature dependent solid molar volume, [m^3/mol]
Wobbe_index()
Method to calculate and return the molar Wobbe index of the object, [J/mol].
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index [float] Molar Wobbe index, [J/(mol)]
Wobbe_index_lower()

Method to calculate and return the molar lower Wobbe index of the object, [J/mol].
𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower [float] Molar lower Wobbe index, [J/(mol)]
Wobbe_index_lower_mass()
Method to calculate and return the lower mass Wobbe index of the object, [J/kg].

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower_mass [float] Mass lower Wobbe index, [J/(kg)]
Wobbe_index_lower_normal()
Method to calculate and return the volumetric normal lower Wobbe index of the object, [J/m^3]. The
normal gas volume is used in this calculation.

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG

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Returns
Wobbe_index_lower_normal [float] Volumetric normal lower Wobbe index, [J/(m^3)]
Wobbe_index_lower_standard()
Method to calculate and return the volumetric standard lower Wobbe index of the object, [J/m^3]. The
standard gas volume is used in this calculation.

𝐻 𝑙𝑜𝑤𝑒𝑟
𝐼𝑊 = √𝑐𝑜𝑚𝑏
SG
Returns
Wobbe_index_lower_standard [float] Volumetric standard lower Wobbe index, [J/(m^3)]
Wobbe_index_mass()
Method to calculate and return the mass Wobbe index of the object, [J/kg].
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index_mass [float] Mass Wobbe index, [J/(kg)]
Wobbe_index_normal()
Method to calculate and return the volumetric normal Wobbe index of the object, [J/m^3]. The normal gas
volume is used in this calculation.
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index [float] Volumetric normal Wobbe index, [J/(m^3)]
Wobbe_index_standard()
Method to calculate and return the volumetric standard Wobbe index of the object, [J/m^3]. The standard
gas volume is used in this calculation.
ℎ𝑖𝑔ℎ𝑒𝑟
𝐻𝑐𝑜𝑚𝑏
𝐼𝑊 = √
SG
Returns
Wobbe_index_standard [float] Volumetric standard Wobbe index, [J/(m^3)]
Xenon_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Xenon, [atoms/s]
Xenon_atom_flow()
Method to calculate and return the mole flow that is Xenon, [mol/s]
Xenon_atom_fraction()
Method to calculate and return the mole fraction that is Xenon element, [-]
Xenon_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Xenon element, [kg/s]
Xenon_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Xenon element, [-]
Ytterbium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Ytterbium, [atoms/s]

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Ytterbium_atom_flow()
Method to calculate and return the mole flow that is Ytterbium, [mol/s]
Ytterbium_atom_fraction()
Method to calculate and return the mole fraction that is Ytterbium element, [-]
Ytterbium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Ytterbium element, [kg/s]
Ytterbium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Ytterbium element, [-]
Yttrium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Yttrium, [atoms/s]
Yttrium_atom_flow()
Method to calculate and return the mole flow that is Yttrium, [mol/s]
Yttrium_atom_fraction()
Method to calculate and return the mole fraction that is Yttrium element, [-]
Yttrium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Yttrium element, [kg/s]
Yttrium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Yttrium element, [-]
Z()
Method to calculate and return the compressibility factor of the phase.

𝑃𝑉
𝑍=
𝑅𝑇
Returns
Z [float] Compressibility factor, [-]
property Zcs
Critical compressibilities for each component, [-].
Returns
Zcs [list[float]] Critical compressibilities for each component, [-].
Zinc_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Zinc, [atoms/s]
Zinc_atom_flow()
Method to calculate and return the mole flow that is Zinc, [mol/s]
Zinc_atom_fraction()
Method to calculate and return the mole fraction that is Zinc element, [-]
Zinc_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Zinc element, [kg/s]
Zinc_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Zinc element, [-]
Zirconium_atom_count_flow()
Method to calculate and return the number of atoms in the flow which are Zirconium, [atoms/s]
Zirconium_atom_flow()
Method to calculate and return the mole flow that is Zirconium, [mol/s]

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Zirconium_atom_fraction()
Method to calculate and return the mole fraction that is Zirconium element, [-]
Zirconium_atom_mass_flow()
Method to calculate and return the mass flow of atoms that are Zirconium element, [kg/s]
Zirconium_atom_mass_fraction()
Method to calculate and return the mass fraction of the phase that is Zirconium element, [-]
Zmc()
Method to calculate and return the mechanical critical compressibility of the phase.
Returns
Zmc [float] Mechanical critical compressibility, [-]
__eq__(other)
Return self==value.
__hash__()
Method to calculate and return a hash representing the exact state of the object.
Returns
hash [int] Hash of the object, [-]
activities()
Method to calculate and return the activities of each component in the phase [-].

𝑓𝑖 (𝑇, 𝑃, 𝑥)
𝑎𝑖 (𝑇, 𝑃, 𝑥; 𝑓𝑖0 ) =
𝑓𝑖0 (𝑇, 𝑃𝑖0 )

Returns
activities [list[float]] Activities, [-]
property aliases
Aliases for each component, [-].
Returns
aliases [list[str]] Aliases for each component, [-].
alpha()
Method to calculate and return the thermal diffusivity of the phase.

𝑘
𝛼=
𝜌𝐶𝑝
Returns
alpha [float] Thermal diffusivity, [m^2/s]
ammonia_molar_weight()
Method to calculate and return the effective quantiy of ammonia in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the ammonia component.
ammonia_partial_pressure()
Method to calculate and return the ideal partial pressure of ammonia, [Pa]
argon_molar_weight()
Method to calculate and return the effective quantiy of argon in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the argon component.

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argon_partial_pressure()
Method to calculate and return the ideal partial pressure of argon, [Pa]
as_EquilibriumState(flasher=None)

as_EquilibriumStream(flasher=None, n=None)

as_json()
Method to create a JSON-friendly serialization of the phase which can be stored, and reloaded later.
Returns
json_repr [dict] JSON-friendly representation, [-]

Examples

>>> import json

>>> from thermo import IAPWS95Liquid
>>> phase = IAPWS95Liquid(T=300, P=1e5, zs=[1])
>>> new_phase = Phase.from_json(json.loads(json.dumps(phase.as_json())))
>>> assert phase == new_phase

atom_content()
Method to calculate and return the number of moles of each atom in the phase per mole of the phase; returns
a dictionary of atom counts, containing only those elements who are present.
Returns
atom_content [dict[str: float]] Atom counts, [-]
atom_count_flows()
Method to calculate and return the atom count flow rates of the phase; returns a dictionary of atom count
flows, containing only those elements who are present.
Returns
atom_count_flows [dict[str: float]] Atom flows, [atoms/s]
atom_flows()
Method to calculate and return the atomic flow rates of the phase; returns a dictionary of atom flows,
containing only those elements who are present.
Returns
atom_flows [dict[str: float]] Atom flows, [mol/s]
atom_fractions()
Method to calculate and return the atomic composition of the phase; returns a dictionary of atom fraction
(by count), containing only those elements who are present.
Returns
atom_fractions [dict[str: float]] Atom fractions, [-]
atom_mass_flows()
Method to calculate and return the atomic mass flow rates of the phase; returns a dictionary of atom mass
flows, containing only those elements who are present.
Returns

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atom_mass_flows [dict[str: float]] Atom mass flows, [kg/s]

atom_mass_fractions()
Method to calculate and return the atomic mass fractions of the phase; returns a dictionary of atom fraction
(by mass), containing only those elements who arxe present.
Returns
atom_mass_fractions [dict[str: float]] Atom mass fractions, [-]
property atomss
Breakdown of each component into its elements and their counts, as a dict, [-].
Returns
atomss [list[dict]] Breakdown of each component into its elements and their counts, as a dict,
[-].
property beta
Method to return the phase fraction of this phase. This method is only available when the phase is linked
to an EquilibriumState.
Returns
beta [float] Phase fraction on a molar basis, [-]
property beta_mass
Method to return the mass phase fraction of this phase. This method is only available when the phase is
linked to an EquilibriumState.
Returns
beta_mass [float] Phase fraction on a mass basis, [-]
property beta_volume
Method to return the volumetric phase fraction of this phase. This method is only available when the phase
is linked to an EquilibriumState.
Returns
beta_volume [float] Phase fraction on a volumetric basis, [-]
bulk_phase_type = False
carbon_dioxide_molar_weight()
Method to calculate and return the effective quantiy of carbon_dioxide in the phase as a molar weight,
[g/mol].
This is the molecular weight of the phase times the mass fraction of the carbon_dioxide component.
carbon_dioxide_partial_pressure()
Method to calculate and return the ideal partial pressure of carbon_dioxide, [Pa]
property charges
Charge number (valence) for each component, [-].
Returns
charges [list[float]] Charge number (valence) for each component, [-].
chemical_potential()
Method to calculate and return the chemical potentials of each component in the phase [-]. For a pure
substance, this is the molar Gibbs energy on a reactive basis.

𝜕𝐺
𝜕𝑛𝑖 𝑇,𝑃,𝑁𝑗̸=𝑖

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Returns
chemical_potential [list[float]] Chemical potentials, [J/mol]
composition_independent = False
concentrations()
Method to return the molar concentrations of each component in the phase in units of mol/m^3. Molarity
is a term used in chemistry for a similar concept, usually given in units of mol/L.
Returns
concentrations [list[float]] Molar concentrations of all the components in the phase,
[mol/m^3]
concentrations_mass()
Method to return the mass concentrations of each component in the phase in units of kg/m^3.
Returns
concentrations_mass [list[float]] Mass concentrations of all the components in the phase,
[kg/m^3]
property conductivities
Electrical conductivities for each component, [S/m].
Returns
conductivities [list[float]] Electrical conductivities for each component, [S/m].
property conductivity_Ts
Temperatures at which the electrical conductivities for each component were measured, [K].
Returns
conductivity_Ts [list[float]] Temperatures at which the electrical conductivities for each
component were measured, [K].
constants
correlations
d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the phase.
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the phase.
Returns
d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_dTdrho()
Method to calculate and return the temperature derivative and then molar density derivative of the pressure
of the phase.

𝜕2𝑃
(︂ 2 )︂
2 𝜕 𝑃
= −𝑉
𝜕𝑇 𝜕𝜌 𝜕𝑇 𝜕𝑉

Returns

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d2P_dTdrho [float] Temperature derivative and then molar density derivative of the pres-
sure, [Pa*m^3/(K*mol)]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the phase.
Returns
d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]
d2P_dVdT()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the phase. This is an alias of d2P_dTdV.

𝜕2𝑃
𝜕𝑉 𝜕𝑇
Returns
d2P_dVdT [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_drho2()
Method to calculate and return the second molar density derivative of pressure of the phase.

𝜕2𝑃
(︂ (︂ 2 )︂ (︂ )︂ )︂
2 2 𝜕 𝑃 𝜕𝑃
= −𝑉 −𝑉 − 2𝑉
𝜕𝜌2 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

Returns
d2P_drho2 [float] Second molar density derivative of pressure, [Pa*m^6/mol^2]
d2T_dP2()
Method to calculate and return the constant-volume second pressure derivative of temperature of the phase.
)︂3
𝜕2𝑇 𝜕2𝑃
(︂ )︂ (︂ )︂ (︂
𝜕𝑇
=−
𝜕𝑃 2 𝑉 𝜕𝑇 2 𝑉 𝜕𝑃 𝑉

Returns
d2T_dP2 [float] Constant-volume second pressure derivative of temperature, [K/Pa^2]
d2T_dP2_V()
Method to calculate and return the constant-volume second pressure derivative of temperature of the phase.
)︂3
𝜕2𝑇 𝜕2𝑃
(︂ )︂ (︂ )︂ (︂
𝜕𝑇
=−
𝜕𝑃 2 𝑉 𝜕𝑇 2 𝑉 𝜕𝑃 𝑉

Returns
d2T_dP2 [float] Constant-volume second pressure derivative of temperature, [K/Pa^2]
d2T_dPdV()
Method to calculate and return the derivative of pressure and then the derivative of volume of temperature
of the phase.
)︂−3
𝜕2𝑇 𝜕2𝑃 𝜕2𝑃
(︂ )︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂ ]︂ (︂
𝜕𝑃 𝜕𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉

Returns
d2T_dPdV [float] Derivative of pressure and then the derivative of volume of temperature,
[K*mol/(Pa*m^3)]

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d2T_dPdrho()
Method to calculate and return the pressure derivative and then molar density derivative of the temperature
of the phase.

𝜕2𝑇
(︂ 2 )︂
2 𝜕 𝑇
= −𝑉
𝜕𝑃 𝜕𝜌 𝜕𝑃 𝜕𝑉
Returns
d2T_dPdrho [float] Pressure derivative and then molar density derivative of the temperature,
[K*m^3/(Pa*mol)]
d2T_dV2()
Method to calculate and return the constant-pressure second volume derivative of temperature of the phase.
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
= − − + −
𝜕𝑉 2 𝑃 𝜕𝑉 2 𝑇 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉
Returns
d2T_dV2 [float] Constant-pressure second volume derivative of temperature,
[K*mol^2/m^6]
d2T_dV2_P()
Method to calculate and return the constant-pressure second volume derivative of temperature of the phase.
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂]︂ (︂ )︂−2 [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃
2
= − 2
− + −
𝜕𝑉 𝑃 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉
Returns
d2T_dV2 [float] Constant-pressure second volume derivative of temperature,
[K*mol^2/m^6]
d2T_dVdP()
Method to calculate and return the derivative of pressure and then the derivative of volume of temperature
of the phase.
(︂ 2 )︂ [︂(︂ 2 )︂ (︂ )︂ (︂ )︂ (︂ 2 )︂ ]︂ (︂ )︂−3
𝜕 𝑇 𝜕 𝑃 𝜕𝑃 𝜕𝑃 𝜕 𝑃 𝜕𝑃
=− −
𝜕𝑃 𝜕𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑇 𝑉 𝜕𝑉 𝑇 𝜕𝑇 2 𝑉 𝜕𝑇 𝑉
Returns
d2T_dPdV [float] Derivative of pressure and then the derivative of volume of temperature,
[K*mol/(Pa*m^3)]
d2T_drho2()
Method to calculate and return the second molar density derivative of temperature of the phase.

𝜕2𝑇
(︂ (︂ 2 )︂ (︂ )︂ )︂
2 2 𝜕 𝑇 𝜕𝑇
= −𝑉 −𝑉 − 2𝑉
𝜕𝜌2 𝜕𝑉 2 𝑃 𝜕𝑉 𝑃
Returns
d2T_drho2 [float] Second molar density derivative of temperature, [K*m^6/mol^2]
d2V_dP2()
Method to calculate and return the constant-temperature pressure derivative of volume of the phase.
(︁ 2 )︁
(︂ 2 )︂ 𝜕 𝑃
𝜕 𝑉 𝜕𝑉 2
𝑇
= − (︀ 𝜕𝑃 )︀3
𝜕𝑃 2 𝑇
𝜕𝑉 𝑇

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Returns
d2V_dP2 [float] Constant-temperature pressure derivative of volume, [m^3/(mol*Pa^2)]
d2V_dP2_T()
Method to calculate and return the constant-temperature pressure derivative of volume of the phase.
(︁ 2 )︁
(︂ 2 )︂ 𝜕 𝑃
𝜕 𝑉 𝜕𝑉 2
= − (︀ )︀3𝑇
𝜕𝑃 2 𝑇 𝜕𝑃
𝜕𝑉 𝑇

Returns
d2V_dP2 [float] Constant-temperature pressure derivative of volume, [m^3/(mol*Pa^2)]
d2V_dPdT()
Method to calculate and return the derivative of pressure and then the derivative of temperature of volume
of the phase.
)︂−3
𝜕2𝑉 𝜕2𝑃 𝜕2𝑃
(︂ )︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂ ]︂ (︂
𝜕𝑃 𝜕𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

Returns
d2V_dPdT [float] Derivative of pressure and then the derivative of temperature of volume,
[m^3/(mol*K*Pa)]
d2V_dT2()
Method to calculate and return the constant-pressure second temperature derivative of volume of the phase.
)︂−2
𝜕2𝑉 𝜕2𝑃 𝜕2𝑃 𝜕2𝑃 𝜕2𝑃
(︂ )︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂]︂ (︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂ ]︂
𝜕𝑃 𝜕𝑃 𝜕𝑃 𝜕𝑃 𝜕𝑃
=− − + −
𝜕𝑇 2 𝑃 𝜕𝑇 2 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇

Returns
d2V_dT2 [float] Constant-pressure second temperature derivative of volume,
[m^3/(mol*K^2)]
d2V_dT2_P()
Method to calculate and return the constant-pressure second temperature derivative of volume of the phase.
)︂−2
𝜕2𝑉 𝜕2𝑃 𝜕2𝑃 𝜕2𝑃 𝜕2𝑃
(︂ )︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂]︂ (︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂ ]︂
𝜕𝑃 𝜕𝑃 𝜕𝑃 𝜕𝑃 𝜕𝑃
=− − + −
𝜕𝑇 2 𝑃 𝜕𝑇 2 𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇

Returns
d2V_dT2 [float] Constant-pressure second temperature derivative of volume,
[m^3/(mol*K^2)]
d2V_dTdP()
Method to calculate and return the derivative of pressure and then the derivative of temperature of volume
of the phase.
)︂−3
𝜕2𝑉 𝜕2𝑃 𝜕2𝑃
(︂ )︂ [︂(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂ ]︂ (︂
𝜕𝑃 𝜕𝑃 𝜕𝑃
=− −
𝜕𝑇 𝜕𝑃 𝜕𝑇 𝜕𝑉 𝜕𝑉 𝑇 𝜕𝑇 𝑉 𝜕𝑉 2 𝑇 𝜕𝑉 𝑇

Returns
d2V_dPdT [float] Derivative of pressure and then the derivative of temperature of volume,
[m^3/(mol*K*Pa)]

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d2rho_dP2()
Method to calculate and return the second pressure derivative of molar density of the phase.
)︂2
𝜕2𝜌 𝜕2𝑉
(︂ )︂ (︂
1 2 𝜕𝑉
=− 2 +
𝜕𝑃 2 𝑉 𝜕𝑃 2 𝑇 𝑉3 𝜕𝑃 𝑇

Returns
d2rho_dP2 [float] Second pressure derivative of molar density, [mol^2/(Pa*m^6)]
d2rho_dPdT()
Method to calculate and return the pressure derivative and then temperature derivative of the molar density
of the phase.

𝜕2𝜌
(︂ 2 )︂ (︂ )︂ (︂ )︂
1 𝜕 𝑉 2 𝜕𝑉 𝜕𝑉
=− 2 + 3
𝜕𝑃 𝜕𝑇 𝑉 𝜕𝑃 𝜕𝑇 𝑉 𝜕𝑇 𝑃 𝜕𝑃 𝑇

Returns
d2rho_dPdT [float] Pressure derivative and then temperature derivative of the molar density,
[mol/(m^3*K*Pa)]
d2rho_dT2()
Method to calculate and return the second temperature derivative of molar density of the phase.
)︂2
𝜕2𝜌 𝜕2𝑉
(︂ )︂ (︂
1 2 𝜕𝑉
=− 2 + 3
𝜕𝑇 2 𝑉 𝜕𝑇 2 𝑃 𝑉 𝜕𝑇 𝑇

Returns
d2rho_dT2 [float] Second temperature derivative of molar density, [mol^2/(K*m^6)]
dA_dP()
Method to calculate and return the constant-temperature pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dA_dP [float] Constant-temperature pressure derivative of Helmholtz energy, [J/(mol*Pa)]
dA_dP_T()
Method to calculate and return the constant-temperature pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dA_dP [float] Constant-temperature pressure derivative of Helmholtz energy, [J/(mol*Pa)]
dA_dP_V()
Method to calculate and return the constant-volume pressure derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐻 𝜕𝑇 𝜕𝑆
= −𝑉 −𝑆 −𝑇
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉

Returns
dA_dP_V [float] Constant-volume pressure derivative of Helmholtz energy, [J/(mol*Pa)]

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dA_dT()
Method to calculate and return the constant-pressure temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dA_dT [float] Constant-pressure temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dT_P()
Method to calculate and return the constant-pressure temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝑆 𝜕𝑈
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃

Returns
dA_dT [float] Constant-pressure temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dT_V()
Method to calculate and return the constant-volume temperature derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐻 𝜕𝑃 𝜕𝑆
= −𝑉 −𝑇 −𝑆
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉

Returns
dA_dT_V [float] Constant-volume temperature derivative of Helmholtz energy, [J/(mol*K)]
dA_dV_P()
Method to calculate and return the constant-pressure volume derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐴 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃

Returns
dA_dV_P [float] Constant-pressure volume derivative of Helmholtz energy, [J/(m^3)]
dA_dV_T()
Method to calculate and return the constant-temperature volume derivative of Helmholtz energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐴 𝜕𝐴 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

Returns
dA_dV_T [float] Constant-temperature volume derivative of Helmholtz energy, [J/(m^3)]
dA_mass_dP(prop='dA_dP')
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑇

Returns
dA_mass_dP [float] The pressure derivative of mass Helmholtz energy of the phase at con-
stant temperature, [J/mol/Pa]

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dA_mass_dP_T(prop='dA_dP_T')
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑇

Returns
dA_mass_dP_T [float] The pressure derivative of mass Helmholtz energy of the phase at
constant temperature, [J/mol/Pa]

dA_mass_dP_V(prop='dA_dP_V')
Method to calculate and return the pressure derivative of mass Helmholtz energy of the phase at constant
volume.

(︂ )︂
𝜕𝐴mass
𝜕𝑃 𝑉

Returns
dA_mass_dP_V [float] The pressure derivative of mass Helmholtz energy of the phase at
constant volume, [J/mol/Pa]

dA_mass_dT(prop='dA_dT')
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑃

Returns
dA_mass_dT [float] The temperature derivative of mass Helmholtz energy of the phase at
constant pressure, [J/mol/K]

dA_mass_dT_P(prop='dA_dT_P')
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑃

Returns
dA_mass_dT_P [float] The temperature derivative of mass Helmholtz energy of the phase
at constant pressure, [J/mol/K]

dA_mass_dT_V(prop='dA_dT_V')
Method to calculate and return the temperature derivative of mass Helmholtz energy of the phase at constant
volume.

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(︂ )︂
𝜕𝐴mass
𝜕𝑇 𝑉

Returns
dA_mass_dT_V [float] The temperature derivative of mass Helmholtz energy of the phase
at constant volume, [J/mol/K]

dA_mass_dV_P(prop='dA_dV_P')
Method to calculate and return the volume derivative of mass Helmholtz energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐴mass
𝜕𝑉 𝑃

Returns
dA_mass_dV_P [float] The volume derivative of mass Helmholtz energy of the phase at
constant pressure, [J/mol/m^3/mol]

dA_mass_dV_T(prop='dA_dV_T')
Method to calculate and return the volume derivative of mass Helmholtz energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐴mass
𝜕𝑉 𝑇

Returns
dA_mass_dV_T [float] The volume derivative of mass Helmholtz energy of the phase at
constant temperature, [J/mol/m^3/mol]

dCpigs_dT_pure()
Method to calculate and return the first temperature derivative of ideal-gas heat capacities of every compo-
nent in the phase. This method is powered by the HeatCapacityGases objects, except when all components
have the same heat capacity form and a fast implementation has been written for it (currently only polyno-
mials).
𝜕𝐶𝑝𝑖𝑔
𝜕𝑇
Returns
dCp_ig_dT [list[float]] First temperature derivatives of molar ideal gas heat capacities,
[J/(mol*K^2)]
dCv_dP_T()
Method to calculate the pressure derivative of Cv, constant volume heat capacity, at constant temperature.
(︂ )︂
𝜕𝐶𝑣 𝑑 𝑑 𝑑
= −𝑇 dPdTV (𝑃 ) dVdTP (𝑃 ) − 𝑇 dVdTP (𝑃 ) dPdTV (𝑃 ) + Cp (𝑃 )
𝜕𝑃 𝑇 𝑑𝑃 𝑑𝑃 𝑑𝑃
Returns
dCv_dP_T [float] Pressure derivative of constant volume heat capacity at constant temper-
ature, [J/mol/K/Pa]

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Notes

Requires d2V_dTdP, d2P_dTdP, and d2H_dTdP.

dCv_dT_P()
Method to calculate the temperature derivative of Cv, constant volume heat capacity, at constant pressure.

𝑇 dPdTV 2 (𝑇 ) 𝑑𝑇
𝑑 𝑑
dPdTV (𝑇 ) dPdTV 2 (𝑇 )
(︂ )︂
𝜕𝐶𝑣 dPdVT (𝑇 ) 2𝑇 dPdTV (𝑇 ) 𝑑𝑇 𝑑
=− + + + Cp (𝑇 )
𝜕𝑇 𝑃 dPdVT 2 (𝑇 ) dPdVT (𝑇 ) dPdVT (𝑇 ) 𝑑𝑇

Returns
dCv_dT_P [float] Temperature derivative of constant volume heat capacity at constant pres-
sure, [J/mol/K^2]

Notes

Requires d2P_dT2_PV, d2P_dVdT_TP, and d2H_dT2.

dCv_mass_dP_T(prop='dCv_dP_T')
Method to calculate and return the pressure derivative of mass Constant-volume heat capacity of the phase
at constant temperature.

(︂ )︂
𝜕𝐶𝑣mass
𝜕𝑃 𝑇

Returns
dCv_mass_dP_T [float] The pressure derivative of mass Constant-volume heat capacity of
the phase at constant temperature, [J/(mol*K)/Pa]

dCv_mass_dT_P(prop='dCv_dT_P')
Method to calculate and return the temperature derivative of mass Constant-volume heat capacity of the
phase at constant pressure.

(︂ )︂
𝜕𝐶𝑣mass
𝜕𝑇 𝑃

Returns
dCv_mass_dT_P [float] The temperature derivative of mass Constant-volume heat capacity
of the phase at constant pressure, [J/(mol*K)/K]

dG_dP()
Method to calculate and return the constant-temperature pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dG_dP [float] Constant-temperature pressure derivative of Gibbs free energy, [J/(mol*Pa)]

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dG_dP_T()
Method to calculate and return the constant-temperature pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇
Returns
dG_dP [float] Constant-temperature pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dP_V()
Method to calculate and return the constant-volume pressure derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝑇 𝜕𝐻
= −𝑇 −𝑆 +
𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉 𝜕𝑃 𝑉
Returns
dG_dP_V [float] Constant-volume pressure derivative of Gibbs free energy, [J/(mol*Pa)]
dG_dT()
Method to calculate and return the constant-pressure temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃
Returns
dG_dT [float] Constant-pressure temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dT_P()
Method to calculate and return the constant-pressure temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃
Returns
dG_dT [float] Constant-pressure temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dT_V()
Method to calculate and return the constant-volume temperature derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝑆 𝜕𝐻
= −𝑇 −𝑆+
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉
Returns
dG_dT_V [float] Constant-volume temperature derivative of Gibbs free energy, [J/(mol*K)]
dG_dV_P()
Method to calculate and return the constant-pressure volume derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝐺 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃
Returns
dG_dV_P [float] Constant-pressure volume derivative of Gibbs free energy, [J/(m^3)]
dG_dV_T()
Method to calculate and return the constant-temperature volume derivative of Gibbs free energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝐺 𝜕𝐺 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

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Returns
dG_dV_T [float] Constant-temperature volume derivative of Gibbs free energy, [J/(m^3)]
dG_mass_dP(prop='dG_dP')
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑇

Returns
dG_mass_dP [float] The pressure derivative of mass Gibbs free energy of the phase at con-
stant temperature, [J/mol/Pa]

dG_mass_dP_T(prop='dG_dP_T')
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑇

Returns
dG_mass_dP_T [float] The pressure derivative of mass Gibbs free energy of the phase at
constant temperature, [J/mol/Pa]

dG_mass_dP_V(prop='dG_dP_V')
Method to calculate and return the pressure derivative of mass Gibbs free energy of the phase at constant
volume.

(︂ )︂
𝜕𝐺mass
𝜕𝑃 𝑉

Returns
dG_mass_dP_V [float] The pressure derivative of mass Gibbs free energy of the phase at
constant volume, [J/mol/Pa]

dG_mass_dT(prop='dG_dT')
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑃

Returns
dG_mass_dT [float] The temperature derivative of mass Gibbs free energy of the phase at
constant pressure, [J/mol/K]

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dG_mass_dT_P(prop='dG_dT_P')
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑃

Returns
dG_mass_dT_P [float] The temperature derivative of mass Gibbs free energy of the phase
at constant pressure, [J/mol/K]

dG_mass_dT_V(prop='dG_dT_V')
Method to calculate and return the temperature derivative of mass Gibbs free energy of the phase at constant
volume.

(︂ )︂
𝜕𝐺mass
𝜕𝑇 𝑉

Returns
dG_mass_dT_V [float] The temperature derivative of mass Gibbs free energy of the phase
at constant volume, [J/mol/K]

dG_mass_dV_P(prop='dG_dV_P')
Method to calculate and return the volume derivative of mass Gibbs free energy of the phase at constant
pressure.

(︂ )︂
𝜕𝐺mass
𝜕𝑉 𝑃

Returns
dG_mass_dV_P [float] The volume derivative of mass Gibbs free energy of the phase at
constant pressure, [J/mol/m^3/mol]

dG_mass_dV_T(prop='dG_dV_T')
Method to calculate and return the volume derivative of mass Gibbs free energy of the phase at constant
temperature.

(︂ )︂
𝜕𝐺mass
𝜕𝑉 𝑇

Returns
dG_mass_dV_T [float] The volume derivative of mass Gibbs free energy of the phase at
constant temperature, [J/mol/m^3/mol]

dH_dP_T()
Method to calculate and return the pressure derivative of enthalpy of the phase at constant pressure.
Returns

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dH_dP_T [float] Pressure derivative of enthalpy, [J/(mol*Pa)]

dH_dT_P()
Method to calculate and return the temperature derivative of enthalpy of the phase at constant pressure.
Returns
dH_dT_P [float] Temperature derivative of enthalpy, [J/(mol*K)]
dH_dns()
Method to calculate and return the mole number derivative of the enthalpy of the phase.

𝜕𝐻
𝜕𝑛𝑖
Returns
dH_dns [list[float]] Mole number derivatives of the enthalpy of the phase, [J/mol^2]
dH_mass_dP(prop='dH_dP')
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑇

Returns
dH_mass_dP [float] The pressure derivative of mass enthalpy of the phase at constant tem-
perature, [J/mol/Pa]

dH_mass_dP_T(prop='dH_dP_T')
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑇

Returns
dH_mass_dP_T [float] The pressure derivative of mass enthalpy of the phase at constant
temperature, [J/mol/Pa]

dH_mass_dP_V(prop='dH_dP_V')
Method to calculate and return the pressure derivative of mass enthalpy of the phase at constant volume.

(︂ )︂
𝜕𝐻mass
𝜕𝑃 𝑉

Returns
dH_mass_dP_V [float] The pressure derivative of mass enthalpy of the phase at constant
volume, [J/mol/Pa]

dH_mass_dT(prop='dH_dT')
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant pressure.

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(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑃

Returns
dH_mass_dT [float] The temperature derivative of mass enthalpy of the phase at constant
pressure, [J/mol/K]

dH_mass_dT_P(prop='dH_dT_P')
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant pressure.

(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑃

Returns
dH_mass_dT_P [float] The temperature derivative of mass enthalpy of the phase at constant
pressure, [J/mol/K]

dH_mass_dT_V(prop='dH_dT_V')
Method to calculate and return the temperature derivative of mass enthalpy of the phase at constant volume.

(︂ )︂
𝜕𝐻mass
𝜕𝑇 𝑉

Returns
dH_mass_dT_V [float] The temperature derivative of mass enthalpy of the phase at constant
volume, [J/mol/K]

dH_mass_dV_P(prop='dH_dV_P')
Method to calculate and return the volume derivative of mass enthalpy of the phase at constant pressure.

(︂ )︂
𝜕𝐻mass
𝜕𝑉 𝑃

Returns
dH_mass_dV_P [float] The volume derivative of mass enthalpy of the phase at constant
pressure, [J/mol/m^3/mol]

dH_mass_dV_T(prop='dH_dV_T')
Method to calculate and return the volume derivative of mass enthalpy of the phase at constant temperature.

(︂ )︂
𝜕𝐻mass
𝜕𝑉 𝑇

Returns
dH_mass_dV_T [float] The volume derivative of mass enthalpy of the phase at constant
temperature, [J/mol/m^3/mol]

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dP_dP_A(property='P', differentiate_by='P', at_constant='A')

Method to calculate and return the pressure derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐴

Returns
dP_dP_A [float] The pressure derivative of pressure of the phase at constant Helmholtz en-
ergy, [Pa/Pa]

dP_dP_G(property='P', differentiate_by='P', at_constant='G')

Method to calculate and return the pressure derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐺

Returns
dP_dP_G [float] The pressure derivative of pressure of the phase at constant Gibbs energy,
[Pa/Pa]

dP_dP_H(property='P', differentiate_by='P', at_constant='H')

Method to calculate and return the pressure derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝐻

Returns
dP_dP_H [float] The pressure derivative of pressure of the phase at constant enthalpy,
[Pa/Pa]

dP_dP_S(property='P', differentiate_by='P', at_constant='S')

Method to calculate and return the pressure derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑃 𝑆

Returns
dP_dP_S [float] The pressure derivative of pressure of the phase at constant entropy, [Pa/Pa]

dP_dP_T()
Method to calculate and return the pressure derivative of pressure of the phase at constant temperature.
Returns
dP_dP_T [float] Pressure derivative of pressure of the phase at constant temperature, [-]
dP_dP_U(property='P', differentiate_by='P', at_constant='U')
Method to calculate and return the pressure derivative of pressure of the phase at constant internal energy.

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(︂ )︂
𝜕𝑃
𝜕𝑃 𝑈

Returns
dP_dP_U [float] The pressure derivative of pressure of the phase at constant internal energy,
[Pa/Pa]

dP_dP_V()
Method to calculate and return the pressure derivative of pressure of the phase at constant volume.
Returns
dP_dP_V [float] Pressure derivative of pressure of the phase at constant volume, [-]
dP_dT()
Method to calculate and return the first temperature derivative of pressure of the phase.
Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]
dP_dT_A(property='P', differentiate_by='T', at_constant='A')
Method to calculate and return the temperature derivative of pressure of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐴

Returns
dP_dT_A [float] The temperature derivative of pressure of the phase at constant Helmholtz
energy, [Pa/K]

dP_dT_G(property='P', differentiate_by='T', at_constant='G')

Method to calculate and return the temperature derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐺

Returns
dP_dT_G [float] The temperature derivative of pressure of the phase at constant Gibbs en-
ergy, [Pa/K]

dP_dT_H(property='P', differentiate_by='T', at_constant='H')

Method to calculate and return the temperature derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝐻

Returns
dP_dT_H [float] The temperature derivative of pressure of the phase at constant enthalpy,
[Pa/K]

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dP_dT_P()
Method to calculate and return the temperature derivative of temperature of the phase at constant pressure.
Returns
dP_dT_P [float] Temperature derivative of temperature, [-]
dP_dT_S(property='P', differentiate_by='T', at_constant='S')
Method to calculate and return the temperature derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝑆

Returns
dP_dT_S [float] The temperature derivative of pressure of the phase at constant entropy,
[Pa/K]

dP_dT_U(property='P', differentiate_by='T', at_constant='U')

Method to calculate and return the temperature derivative of pressure of the phase at constant internal
energy.

(︂ )︂
𝜕𝑃
𝜕𝑇 𝑈

Returns
dP_dT_U [float] The temperature derivative of pressure of the phase at constant internal
energy, [Pa/K]

dP_dV()
Method to calculate and return the first volume derivative of pressure of the phase.
Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dP_dV_A(property='P', differentiate_by='V', at_constant='A')
Method to calculate and return the volume derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐴

Returns
dP_dV_A [float] The volume derivative of pressure of the phase at constant Helmholtz en-
ergy, [Pa/m^3/mol]

dP_dV_G(property='P', differentiate_by='V', at_constant='G')

Method to calculate and return the volume derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐺

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Returns
dP_dV_G [float] The volume derivative of pressure of the phase at constant Gibbs energy,
[Pa/m^3/mol]

dP_dV_H(property='P', differentiate_by='V', at_constant='H')

Method to calculate and return the volume derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝐻

Returns
dP_dV_H [float] The volume derivative of pressure of the phase at constant enthalpy,
[Pa/m^3/mol]

dP_dV_P()
Method to calculate and return the volume derivative of pressure of the phase at constant pressure.
Returns
dP_dV_P [float] Volume derivative of pressure of the phase at constant pressure,
[Pa*mol/m^3]
dP_dV_S(property='P', differentiate_by='V', at_constant='S')
Method to calculate and return the volume derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝑆

Returns
dP_dV_S [float] The volume derivative of pressure of the phase at constant entropy,
[Pa/m^3/mol]

dP_dV_U(property='P', differentiate_by='V', at_constant='U')

Method to calculate and return the volume derivative of pressure of the phase at constant internal energy.

(︂ )︂
𝜕𝑃
𝜕𝑉 𝑈

Returns
dP_dV_U [float] The volume derivative of pressure of the phase at constant internal energy,
[Pa/m^3/mol]

dP_drho()
Method to calculate and return the molar density derivative of pressure of the phase.
(︂ )︂
𝜕𝑃 2 𝜕𝑃
= −𝑉
𝜕𝜌 𝜕𝑉 𝑇

Returns
dP_drho [float] Molar density derivative of pressure, [Pa*m^3/mol]

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dP_drho_A(property='P', differentiate_by='rho', at_constant='A')

Method to calculate and return the density derivative of pressure of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝐴

Returns
dP_drho_A [float] The density derivative of pressure of the phase at constant Helmholtz
energy, [Pa/mol/m^3]

dP_drho_G(property='P', differentiate_by='rho', at_constant='G')

Method to calculate and return the density derivative of pressure of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝐺

Returns
dP_drho_G [float] The density derivative of pressure of the phase at constant Gibbs energy,
[Pa/mol/m^3]

dP_drho_H(property='P', differentiate_by='rho', at_constant='H')

Method to calculate and return the density derivative of pressure of the phase at constant enthalpy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝐻

Returns
dP_drho_H [float] The density derivative of pressure of the phase at constant enthalpy,
[Pa/mol/m^3]

dP_drho_S(property='P', differentiate_by='rho', at_constant='S')

Method to calculate and return the density derivative of pressure of the phase at constant entropy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝑆

Returns
dP_drho_S [float] The density derivative of pressure of the phase at constant entropy,
[Pa/mol/m^3]

dP_drho_U(property='P', differentiate_by='rho', at_constant='U')

Method to calculate and return the density derivative of pressure of the phase at constant internal energy.

(︂ )︂
𝜕𝑃
𝜕𝜌 𝑈

Returns

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dP_drho_U [float] The density derivative of pressure of the phase at constant internal energy,
[Pa/mol/m^3]

dS_dP_T()
Method to calculate and return the pressure derivative of entropy of the phase at constant pressure.
Returns
dS_dP_T [float] Pressure derivative of entropy, [J/(mol*K*Pa)]
dS_dV_P()
Method to calculate and return the volume derivative of entropy of the phase at constant pressure.
Returns
dS_dV_P [float] Volume derivative of entropy, [J/(K*m^3)]
dS_dV_T()
Method to calculate and return the volume derivative of entropy of the phase at constant temperature.
Returns
dS_dV_T [float] Volume derivative of entropy, [J/(K*m^3)]
dS_dns()
Method to calculate and return the mole number derivative of the entropy of the phase.

𝜕𝑆
𝜕𝑛𝑖
Returns
dS_dns [list[float]] Mole number derivatives of the entropy of the phase, [J/(mol^2*K)]
dS_mass_dP(prop='dS_dP')
Method to calculate and return the pressure derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑇

Returns
dS_mass_dP [float] The pressure derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/Pa]

dS_mass_dP_T(prop='dS_dP_T')
Method to calculate and return the pressure derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑇

Returns
dS_mass_dP_T [float] The pressure derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/Pa]

dS_mass_dP_V(prop='dS_dP_V')
Method to calculate and return the pressure derivative of mass entropy of the phase at constant volume.

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(︂ )︂
𝜕𝑆mass
𝜕𝑃 𝑉

Returns
dS_mass_dP_V [float] The pressure derivative of mass entropy of the phase at constant vol-
ume, [J/(mol*K)/Pa]

dS_mass_dT(prop='dS_dT')
Method to calculate and return the temperature derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑃

Returns
dS_mass_dT [float] The temperature derivative of mass entropy of the phase at constant
pressure, [J/(mol*K)/K]

dS_mass_dT_P(prop='dS_dT_P')
Method to calculate and return the temperature derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑃

Returns
dS_mass_dT_P [float] The temperature derivative of mass entropy of the phase at constant
pressure, [J/(mol*K)/K]

dS_mass_dT_V(prop='dS_dT_V')
Method to calculate and return the temperature derivative of mass entropy of the phase at constant volume.

(︂ )︂
𝜕𝑆mass
𝜕𝑇 𝑉

Returns
dS_mass_dT_V [float] The temperature derivative of mass entropy of the phase at constant
volume, [J/(mol*K)/K]

dS_mass_dV_P(prop='dS_dV_P')
Method to calculate and return the volume derivative of mass entropy of the phase at constant pressure.

(︂ )︂
𝜕𝑆mass
𝜕𝑉 𝑃

Returns
dS_mass_dV_P [float] The volume derivative of mass entropy of the phase at constant pres-
sure, [J/(mol*K)/m^3/mol]

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dS_mass_dV_T(prop='dS_dV_T')
Method to calculate and return the volume derivative of mass entropy of the phase at constant temperature.

(︂ )︂
𝜕𝑆mass
𝜕𝑉 𝑇

Returns
dS_mass_dV_T [float] The volume derivative of mass entropy of the phase at constant tem-
perature, [J/(mol*K)/m^3/mol]

dT_dP()
Method to calculate and return the constant-volume pressure derivative of temperature of the phase.
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑉 𝜕𝑇 𝑉

Returns
dT_dP [float] Constant-volume pressure derivative of temperature, [K/Pa]
dT_dP_A(property='T', differentiate_by='P', at_constant='A')
Method to calculate and return the pressure derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝐴

Returns
dT_dP_A [float] The pressure derivative of temperature of the phase at constant Helmholtz
energy, [K/Pa]

dT_dP_G(property='T', differentiate_by='P', at_constant='G')

Method to calculate and return the pressure derivative of temperature of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝐺

Returns
dT_dP_G [float] The pressure derivative of temperature of the phase at constant Gibbs en-
ergy, [K/Pa]

dT_dP_H(property='T', differentiate_by='P', at_constant='H')

Method to calculate and return the pressure derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝐻

Returns
dT_dP_H [float] The pressure derivative of temperature of the phase at constant enthalpy,
[K/Pa]

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dT_dP_S(property='T', differentiate_by='P', at_constant='S')

Method to calculate and return the pressure derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝑆

Returns
dT_dP_S [float] The pressure derivative of temperature of the phase at constant entropy,
[K/Pa]

dT_dP_T()
Method to calculate and return the pressure derivative of temperature of the phase at constant temperature.
Returns
dT_dP_T [float] Pressure derivative of temperature of the phase at constant temperature,
[K/Pa]
dT_dP_U(property='T', differentiate_by='P', at_constant='U')
Method to calculate and return the pressure derivative of temperature of the phase at constant internal
energy.

(︂ )︂
𝜕𝑇
𝜕𝑃 𝑈

Returns
dT_dP_U [float] The pressure derivative of temperature of the phase at constant internal
energy, [K/Pa]

dT_dP_V()
Method to calculate and return the constant-volume pressure derivative of temperature of the phase.
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑃 )︀
𝜕𝑃 𝑉 𝜕𝑇 𝑉

Returns
dT_dP [float] Constant-volume pressure derivative of temperature, [K/Pa]
dT_dT_A(property='T', differentiate_by='T', at_constant='A')
Method to calculate and return the temperature derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝐴

Returns
dT_dT_A [float] The temperature derivative of temperature of the phase at constant
Helmholtz energy, [K/K]

dT_dT_G(property='T', differentiate_by='T', at_constant='G')

Method to calculate and return the temperature derivative of temperature of the phase at constant Gibbs
energy.

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(︂ )︂
𝜕𝑇
𝜕𝑇 𝐺

Returns
dT_dT_G [float] The temperature derivative of temperature of the phase at constant Gibbs
energy, [K/K]

dT_dT_H(property='T', differentiate_by='T', at_constant='H')

Method to calculate and return the temperature derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝐻

Returns
dT_dT_H [float] The temperature derivative of temperature of the phase at constant en-
thalpy, [K/K]

dT_dT_P()
Method to calculate and return the temperature derivative of temperature of the phase at constant pressure.
Returns
dT_dT_P [float] Temperature derivative of temperature of the phase at constant pressure, [-]
dT_dT_S(property='T', differentiate_by='T', at_constant='S')
Method to calculate and return the temperature derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝑆

Returns
dT_dT_S [float] The temperature derivative of temperature of the phase at constant entropy,
[K/K]

dT_dT_U(property='T', differentiate_by='T', at_constant='U')

Method to calculate and return the temperature derivative of temperature of the phase at constant internal
energy.

(︂ )︂
𝜕𝑇
𝜕𝑇 𝑈

Returns
dT_dT_U [float] The temperature derivative of temperature of the phase at constant internal
energy, [K/K]

dT_dT_V()
Method to calculate and return the temperature derivative of temperature of the phase at constant volume.
Returns

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dT_dT_V [float] Temperature derivative of temperature of the phase at constant volume, [-]
dT_dV()
Method to calculate and return the constant-pressure volume derivative of temperature of the phase.
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑉 )︀
𝜕𝑉 𝑃 𝜕𝑇 𝑃

Returns
dT_dV [float] Constant-pressure volume derivative of temperature, [K*m^3/(m^3)]
dT_dV_A(property='T', differentiate_by='V', at_constant='A')
Method to calculate and return the volume derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐴

Returns
dT_dV_A [float] The volume derivative of temperature of the phase at constant Helmholtz
energy, [K/m^3/mol]

dT_dV_G(property='T', differentiate_by='V', at_constant='G')

Method to calculate and return the volume derivative of temperature of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐺

Returns
dT_dV_G [float] The volume derivative of temperature of the phase at constant Gibbs en-
ergy, [K/m^3/mol]

dT_dV_H(property='T', differentiate_by='V', at_constant='H')

Method to calculate and return the volume derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝐻

Returns
dT_dV_H [float] The volume derivative of temperature of the phase at constant enthalpy,
[K/m^3/mol]

dT_dV_P()
Method to calculate and return the constant-pressure volume derivative of temperature of the phase.
(︂ )︂
𝜕𝑇 1
= (︀ 𝜕𝑉 )︀
𝜕𝑉 𝑃 𝜕𝑇 𝑃

Returns
dT_dV [float] Constant-pressure volume derivative of temperature, [K*m^3/(m^3)]

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dT_dV_S(property='T', differentiate_by='V', at_constant='S')

Method to calculate and return the volume derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝑆

Returns
dT_dV_S [float] The volume derivative of temperature of the phase at constant entropy,
[K/m^3/mol]

dT_dV_T()
Method to calculate and return the volume derivative of temperature of the phase at constant temperature.
Returns
dT_dV_T [float] Pressure derivative of temperature of the phase at constant temperature,
[K*mol/m^3]
dT_dV_U(property='T', differentiate_by='V', at_constant='U')
Method to calculate and return the volume derivative of temperature of the phase at constant internal energy.

(︂ )︂
𝜕𝑇
𝜕𝑉 𝑈

Returns
dT_dV_U [float] The volume derivative of temperature of the phase at constant internal
energy, [K/m^3/mol]

dT_drho()
Method to calculate and return the molar density derivative of temperature of the phase.
(︂ )︂
𝜕𝑇 2 𝜕𝑇
= −𝑉
𝜕𝜌 𝜕𝑉 𝑃

Returns
dT_drho [float] Molar density derivative of temperature, [K*m^3/mol]
dT_drho_A(property='T', differentiate_by='rho', at_constant='A')
Method to calculate and return the density derivative of temperature of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝐴

Returns
dT_drho_A [float] The density derivative of temperature of the phase at constant Helmholtz
energy, [K/mol/m^3]

dT_drho_G(property='T', differentiate_by='rho', at_constant='G')

Method to calculate and return the density derivative of temperature of the phase at constant Gibbs energy.

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(︂ )︂
𝜕𝑇
𝜕𝜌 𝐺

Returns
dT_drho_G [float] The density derivative of temperature of the phase at constant Gibbs
energy, [K/mol/m^3]

dT_drho_H(property='T', differentiate_by='rho', at_constant='H')

Method to calculate and return the density derivative of temperature of the phase at constant enthalpy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝐻

Returns
dT_drho_H [float] The density derivative of temperature of the phase at constant enthalpy,
[K/mol/m^3]

dT_drho_S(property='T', differentiate_by='rho', at_constant='S')

Method to calculate and return the density derivative of temperature of the phase at constant entropy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝑆

Returns
dT_drho_S [float] The density derivative of temperature of the phase at constant entropy,
[K/mol/m^3]

dT_drho_U(property='T', differentiate_by='rho', at_constant='U')

Method to calculate and return the density derivative of temperature of the phase at constant internal energy.

(︂ )︂
𝜕𝑇
𝜕𝜌 𝑈

Returns
dT_drho_U [float] The density derivative of temperature of the phase at constant internal
energy, [K/mol/m^3]

dU_dP()
Method to calculate and return the constant-temperature pressure derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 −𝑉 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇

Returns
dU_dP [float] Constant-temperature pressure derivative of internal energy, [J/(mol*Pa)]

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dU_dP_T()
Method to calculate and return the constant-temperature pressure derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 −𝑉 +
𝜕𝑃 𝑇 𝜕𝑃 𝑇 𝜕𝑃 𝑇
Returns
dU_dP [float] Constant-temperature pressure derivative of internal energy, [J/(mol*Pa)]
dU_dP_V()
Method to calculate and return the constant-volume pressure derivative of internal energy.
(︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝐻
= −𝑉
𝜕𝑃 𝑉 𝜕𝑃 𝑉
Returns
dU_dP_V [float] Constant-volume pressure derivative of internal energy, [J/(mol*Pa)]
dU_dT()
Method to calculate and return the constant-pressure temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 +
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃
Returns
dU_dT [float] Constant-pressure temperature derivative of internal energy, [J/(mol*K)]
dU_dT_P()
Method to calculate and return the constant-pressure temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑉 𝜕𝐻
= −𝑃 +
𝜕𝑇 𝑃 𝜕𝑇 𝑃 𝜕𝑇 𝑃
Returns
dU_dT [float] Constant-pressure temperature derivative of internal energy, [J/(mol*K)]
dU_dT_V()
Method to calculate and return the constant-volume temperature derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝐻 𝜕𝑃
= −𝑉
𝜕𝑇 𝑉 𝜕𝑇 𝑉 𝜕𝑇 𝑉
Returns
dU_dT_V [float] Constant-volume temperature derivative of internal energy, [J/(mol*K)]
dU_dV_P()
Method to calculate and return the constant-pressure volume derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑈 𝜕𝑇
=
𝜕𝑉 𝑃 𝜕𝑇 𝑃 𝜕𝑉 𝑃
Returns
dU_dV_P [float] Constant-pressure volume derivative of internal energy, [J/(m^3)]
dU_dV_T()
Method to calculate and return the constant-temperature volume derivative of internal energy.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑈 𝜕𝑈 𝜕𝑃
=
𝜕𝑉 𝑇 𝜕𝑃 𝑇 𝜕𝑉 𝑇

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Returns
dU_dV_T [float] Constant-temperature volume derivative of internal energy, [J/(m^3)]
dU_mass_dP(prop='dU_dP')
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑇

Returns
dU_mass_dP [float] The pressure derivative of mass internal energy of the phase at constant
temperature, [J/mol/Pa]

dU_mass_dP_T(prop='dU_dP_T')
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑇

Returns
dU_mass_dP_T [float] The pressure derivative of mass internal energy of the phase at con-
stant temperature, [J/mol/Pa]

dU_mass_dP_V(prop='dU_dP_V')
Method to calculate and return the pressure derivative of mass internal energy of the phase at constant
volume.

(︂ )︂
𝜕𝑈mass
𝜕𝑃 𝑉

Returns
dU_mass_dP_V [float] The pressure derivative of mass internal energy of the phase at con-
stant volume, [J/mol/Pa]

dU_mass_dT(prop='dU_dT')
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑃

Returns
dU_mass_dT [float] The temperature derivative of mass internal energy of the phase at con-
stant pressure, [J/mol/K]

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dU_mass_dT_P(prop='dU_dT_P')
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑃

Returns
dU_mass_dT_P [float] The temperature derivative of mass internal energy of the phase at
constant pressure, [J/mol/K]

dU_mass_dT_V(prop='dU_dT_V')
Method to calculate and return the temperature derivative of mass internal energy of the phase at constant
volume.

(︂ )︂
𝜕𝑈mass
𝜕𝑇 𝑉

Returns
dU_mass_dT_V [float] The temperature derivative of mass internal energy of the phase at
constant volume, [J/mol/K]

dU_mass_dV_P(prop='dU_dV_P')
Method to calculate and return the volume derivative of mass internal energy of the phase at constant
pressure.

(︂ )︂
𝜕𝑈mass
𝜕𝑉 𝑃

Returns
dU_mass_dV_P [float] The volume derivative of mass internal energy of the phase at con-
stant pressure, [J/mol/m^3/mol]

dU_mass_dV_T(prop='dU_dV_T')
Method to calculate and return the volume derivative of mass internal energy of the phase at constant
temperature.

(︂ )︂
𝜕𝑈mass
𝜕𝑉 𝑇

Returns
dU_mass_dV_T [float] The volume derivative of mass internal energy of the phase at con-
stant temperature, [J/mol/m^3/mol]

dV_dP()
Method to calculate and return the constant-temperature pressure derivative of volume of the phase.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑉 𝜕𝑉 𝜕𝑇
=−
𝜕𝑃 𝑇 𝜕𝑇 𝑃 𝜕𝑃 𝑉

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Returns
dV_dP [float] Constant-temperature pressure derivative of volume, [m^3/(mol*Pa)]
dV_dP_A(property='V', differentiate_by='P', at_constant='A')
Method to calculate and return the pressure derivative of volume of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐴

Returns
dV_dP_A [float] The pressure derivative of volume of the phase at constant Helmholtz en-
ergy, [m^3/mol/Pa]

dV_dP_G(property='V', differentiate_by='P', at_constant='G')

Method to calculate and return the pressure derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐺

Returns
dV_dP_G [float] The pressure derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/Pa]

dV_dP_H(property='V', differentiate_by='P', at_constant='H')

Method to calculate and return the pressure derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝐻

Returns
dV_dP_H [float] The pressure derivative of volume of the phase at constant enthalpy,
[m^3/mol/Pa]

dV_dP_S(property='V', differentiate_by='P', at_constant='S')

Method to calculate and return the pressure derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝑆

Returns
dV_dP_S [float] The pressure derivative of volume of the phase at constant entropy,
[m^3/mol/Pa]

dV_dP_T()
Method to calculate and return the constant-temperature pressure derivative of volume of the phase.
(︂ )︂ (︂ )︂ (︂ )︂
𝜕𝑉 𝜕𝑉 𝜕𝑇
=−
𝜕𝑃 𝑇 𝜕𝑇 𝑃 𝜕𝑃 𝑉

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Returns
dV_dP [float] Constant-temperature pressure derivative of volume, [m^3/(mol*Pa)]
dV_dP_U(property='V', differentiate_by='P', at_constant='U')
Method to calculate and return the pressure derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑃 𝑈

Returns
dV_dP_U [float] The pressure derivative of volume of the phase at constant internal energy,
[m^3/mol/Pa]

dV_dP_V()
Method to calculate and return the volume derivative of pressure of the phase at constant volume.
Returns
dV_dP_V [float] Pressure derivative of volume of the phase at constant pressure,
[m^3/(mol*Pa)]
dV_dT()
Method to calculate and return the constant-pressure temperature derivative of volume of the phase.

− 𝜕𝑃
(︂ )︂ (︀ )︀
𝜕𝑉 𝜕𝑇 𝑉
= 𝜕𝑃(︀ )︀
𝜕𝑇 𝑃 𝜕𝑉 𝑇

Returns
dV_dT [float] Constant-pressure temperature derivative of volume, [m^3/(mol*K)]
dV_dT_A(property='V', differentiate_by='T', at_constant='A')
Method to calculate and return the temperature derivative of volume of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝐴

Returns
dV_dT_A [float] The temperature derivative of volume of the phase at constant Helmholtz
energy, [m^3/mol/K]

dV_dT_G(property='V', differentiate_by='T', at_constant='G')

Method to calculate and return the temperature derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝐺

Returns
dV_dT_G [float] The temperature derivative of volume of the phase at constant Gibbs en-
ergy, [m^3/mol/K]

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dV_dT_H(property='V', differentiate_by='T', at_constant='H')

Method to calculate and return the temperature derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝐻

Returns
dV_dT_H [float] The temperature derivative of volume of the phase at constant enthalpy,
[m^3/mol/K]

dV_dT_P()
Method to calculate and return the constant-pressure temperature derivative of volume of the phase.

− 𝜕𝑃
(︂ )︂ (︀ )︀
𝜕𝑉 𝜕𝑇 𝑉
= (︀ 𝜕𝑃 )︀
𝜕𝑇 𝑃 𝜕𝑉 𝑇

Returns
dV_dT [float] Constant-pressure temperature derivative of volume, [m^3/(mol*K)]
dV_dT_S(property='V', differentiate_by='T', at_constant='S')
Method to calculate and return the temperature derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝑆

Returns
dV_dT_S [float] The temperature derivative of volume of the phase at constant entropy,
[m^3/mol/K]

dV_dT_U(property='V', differentiate_by='T', at_constant='U')

Method to calculate and return the temperature derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑇 𝑈

Returns
dV_dT_U [float] The temperature derivative of volume of the phase at constant internal
energy, [m^3/mol/K]

dV_dT_V()
Method to calculate and return the temperature derivative of volume of the phase at constant volume.
Returns
dV_dT_V [float] Temperature derivative of volume of the phase at constant volume,
[m^3/(mol*K)]
dV_dV_A(property='V', differentiate_by='V', at_constant='A')
Method to calculate and return the volume derivative of volume of the phase at constant Helmholtz energy.

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(︂ )︂
𝜕𝑉
𝜕𝑉 𝐴

Returns
dV_dV_A [float] The volume derivative of volume of the phase at constant Helmholtz en-
ergy, [m^3/mol/m^3/mol]

dV_dV_G(property='V', differentiate_by='V', at_constant='G')

Method to calculate and return the volume derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝐺

Returns
dV_dV_G [float] The volume derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/m^3/mol]

dV_dV_H(property='V', differentiate_by='V', at_constant='H')

Method to calculate and return the volume derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝐻

Returns
dV_dV_H [float] The volume derivative of volume of the phase at constant enthalpy,
[m^3/mol/m^3/mol]

dV_dV_P()
Method to calculate and return the volume derivative of volume of the phase at constant pressure.
Returns
dV_dV_P [float] Volume derivative of volume of the phase at constant pressure, [-]
dV_dV_S(property='V', differentiate_by='V', at_constant='S')
Method to calculate and return the volume derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝑆

Returns
dV_dV_S [float] The volume derivative of volume of the phase at constant entropy,
[m^3/mol/m^3/mol]

dV_dV_T()
Method to calculate and return the volume derivative of volume of the phase at constant temperature.
Returns
dV_dV_T [float] Volume derivative of volume of the phase at constant temperature, [-]

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dV_dV_U(property='V', differentiate_by='V', at_constant='U')

Method to calculate and return the volume derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝑉 𝑈

Returns
dV_dV_U [float] The volume derivative of volume of the phase at constant internal energy,
[m^3/mol/m^3/mol]

dV_dns()
Method to calculate and return the mole number derivatives of the molar volume V of the phase.
𝜕𝑉
𝜕𝑛𝑖
Returns
dV_dns [list[float]] Mole number derivatives of the molar volume of the phase, [m^3/mol^2]
dV_drho_A(property='V', differentiate_by='rho', at_constant='A')
Method to calculate and return the density derivative of volume of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐴

Returns
dV_drho_A [float] The density derivative of volume of the phase at constant Helmholtz
energy, [m^3/mol/mol/m^3]

dV_drho_G(property='V', differentiate_by='rho', at_constant='G')

Method to calculate and return the density derivative of volume of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐺

Returns
dV_drho_G [float] The density derivative of volume of the phase at constant Gibbs energy,
[m^3/mol/mol/m^3]

dV_drho_H(property='V', differentiate_by='rho', at_constant='H')

Method to calculate and return the density derivative of volume of the phase at constant enthalpy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝐻

Returns
dV_drho_H [float] The density derivative of volume of the phase at constant enthalpy,
[m^3/mol/mol/m^3]

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dV_drho_S(property='V', differentiate_by='rho', at_constant='S')

Method to calculate and return the density derivative of volume of the phase at constant entropy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝑆

Returns
dV_drho_S [float] The density derivative of volume of the phase at constant entropy,
[m^3/mol/mol/m^3]

dV_drho_U(property='V', differentiate_by='rho', at_constant='U')

Method to calculate and return the density derivative of volume of the phase at constant internal energy.

(︂ )︂
𝜕𝑉
𝜕𝜌 𝑈

Returns
dV_drho_U [float] The density derivative of volume of the phase at constant internal energy,
[m^3/mol/mol/m^3]

dV_dzs()
Method to calculate and return the mole fraction derivatives of the molar volume V of the phase.

𝜕𝑉
𝜕𝑧𝑖
Returns
dV_dzs [list[float]] Mole fraction derivatives of the molar volume of the phase, [m^3/mol]
dZ_dP()
Method to calculate and return the pressure derivative of compressibility of the phase.

𝑉 + 𝑃 𝜕𝑉
(︀ )︀
𝜕𝑍 𝜕𝑃 𝑇
=
𝜕𝑃 𝑅𝑇
Returns
dZ_dP [float] Pressure derivative of compressibility, [1/Pa]
dZ_dT()
Method to calculate and return the temperature derivative of compressibility of the phase.

− −𝑉
(︀ 𝜕𝑉 )︀
𝜕𝑍
= 𝑃 𝜕𝑇 𝑃 𝑇
𝜕𝑃 𝑅𝑇
Returns
dZ_dT [float] Temperature derivative of compressibility, [1/K]
dZ_dV()
Method to calculate and return the volume derivative of compressibility of the phase.
(︁ )︁
𝜕𝑃
𝜕𝑍 𝑃 − 𝜌 𝜕𝜌
𝑇
=
𝜕𝑉 𝑅𝑇

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Returns
dZ_dV [float] Volume derivative of compressibility, [mol/(m^3)]
dZ_dns()
Method to calculate and return the mole number derivatives of the compressibility factor Z of the phase.
𝜕𝑍
𝜕𝑛𝑖
Returns
dZ_dns [list[float]] Mole number derivatives of the compressibility factor of the phase,
[1/mol]
dZ_dzs()
Method to calculate and return the mole fraction derivatives of the compressibility factor Z of the phase.
𝜕𝑍
𝜕𝑧𝑖
Returns
dZ_dzs [list[float]] Mole fraction derivatives of the compressibility factor of the phase, [-]
dfugacities_dP()
Method to calculate and return the pressure derivative of the fugacities of the components in the phase.
(︂ )︂
𝜕𝑓𝑖 𝜕𝜑𝑖
= 𝑧𝑖 𝑃 + 𝜑𝑖
𝜕𝑃 𝜕𝑃
Returns
dfugacities_dP [list[float]] Pressure derivative of fugacities of all components in the phase,
[-]

Notes

For models without pressure dependence of fugacity, the returned result may not be exactly zero due to
inaccuracy in floating point results; results are likely on the order of 1e-14 or lower in that case.
dfugacities_dT()
Method to calculate and return the temperature derivative of fugacities of the phase.
𝜕𝑓𝑖 𝜕 ln 𝜑𝑖
= 𝑃 𝑧𝑖
𝜕𝑇 𝜕𝑇
Returns
dfugacities_dT [list[float]] Temperature derivative of fugacities of all components in the
phase, [Pa/K]
dfugacities_dns()
Method to calculate and return the mole number derivative of the fugacities of the components in the phase.
if i != j:
(︂ )︂
𝜕𝑓𝑖 𝜕 ln 𝜑𝑖
= 𝑃 𝜑𝑖 𝑧𝑖 −1
𝜕𝑛𝑗 𝜕𝑛𝑗
if i == j:
(︂ )︂
𝜕𝑓𝑖 𝜕 ln 𝜑𝑖
= 𝑃 𝜑𝑖 𝑧𝑖 − 1 + 𝑃 𝜑𝑖
𝜕𝑛𝑗 𝜕𝑛𝑗

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Returns
dfugacities_dns [list[list[float]]] Mole number derivatives of the fugacities of all compo-
nents in the phase, [Pa/mol]
dfugacity_dP()
Method to calculate and return the pressure derivative of fugacity of the phase; provided the phase is 1
component.
Returns
dfugacity_dP [list[float]] Fugacity first pressure derivative, [-]
dfugacity_dT()
Method to calculate and return the temperature derivative of fugacity of the phase; provided the phase is 1
component.
Returns
dfugacity_dT [list[float]] Fugacity first temperature derivative, [Pa/K]
property dipoles
Dipole moments for each component, [debye].
Returns
dipoles [list[float]] Dipole moments for each component, [debye].
disobaric_expansion_dP()
Method to calculate and return the pressure derivative of isobatic expansion coefficient of the phase.
(︃(︂ )︂ (︀ 𝜕𝑉 )︀ (︀ 𝜕𝑉 )︀ )︃
𝜕𝛽 1 𝜕2𝑉
= − 𝜕𝑇 𝑃 𝜕𝑃 𝑇
𝜕𝑃 𝑉 𝜕𝑇 𝜕𝑃 𝑉

Returns
dbeta_dP [float] Pressure derivative of isobaric coefficient of a thermal expansion,
[1/(K*Pa)]
disobaric_expansion_dT()
Method to calculate and return the temperature derivative of isobatic expansion coefficient of the phase.
(︃(︂ )︂2 )︃
𝜕2𝑉
)︂ (︂
𝜕𝛽 1 𝜕𝑉
= − /𝑉
𝜕𝑇 𝑉 𝜕𝑇 2 𝑃 𝜕𝑇 𝑃

Returns
dbeta_dT [float] Temperature derivative of isobaric coefficient of a thermal expansion,
[1/K^2]
disothermal_compressibility_dT()
Method to calculate and return the temperature derivative of isothermal compressibility of the phase.
(︁ 2 )︁
𝜕 𝑉 (︀ 𝜕𝑉 )︀ (︀ 𝜕𝑉 )︀
𝜕𝜅 𝜕𝑃 𝜕𝑇
=− + 𝜕𝑃 𝑇 2 𝜕𝑇 𝑃
𝜕𝑇 𝑉 𝑉
Returns
dkappa_dT [float] First temperature derivative of isothermal coefficient of compressibility,
[1/(Pa*K)]

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dkappa_dT()
Method to calculate and return the temperature derivative of isothermal compressibility of the phase.
(︁ 2 )︁
𝜕 𝑉 (︀ 𝜕𝑉 )︀ (︀ 𝜕𝑉 )︀
𝜕𝜅 𝜕𝑃 𝜕𝑇
=− + 𝜕𝑃 𝑇 2 𝜕𝑇 𝑃
𝜕𝑇 𝑉 𝑉
Returns
dkappa_dT [float] First temperature derivative of isothermal coefficient of compressibility,
[1/(Pa*K)]
dlnfugacities_dns()
Method to calculate and return the mole number derivative of the log of fugacities of the components in
the phase.

𝜕 ln 𝑓𝑖 1 𝜕𝑓𝑖
=
𝜕𝑛𝑗 𝑓𝑖 𝜕𝑛𝑗

Returns
dlnfugacities_dns [list[list[float]]] Mole number derivatives of the log of fugacities of all
components in the phase, [log(Pa)/mol]
dlnfugacities_dzs()
Method to calculate and return the mole fraction derivative of the log of fugacities of the components in
the phase.

𝜕 ln 𝑓𝑖 1 𝜕𝑓𝑖
=
𝜕𝑧𝑗 𝑓𝑖 𝜕𝑧𝑗

Returns
dlnfugacities_dzs [list[list[float]]] Mole fraction derivatives of the log of fugacities of all
components in the phase, [log(Pa)]
dlnphis_dP()
Method to calculate and return the pressure derivative of the log of fugacity coefficients of each component
in the phase.
Returns
dlnphis_dP [list[float]] First pressure derivative of log fugacity coefficients, [1/Pa]
dlnphis_dT()
Method to calculate and return the temperature derivative of the log of fugacity coefficients of each com-
ponent in the phase.
Returns
dlnphis_dT [list[float]] First temperature derivative of log fugacity coefficients, [1/K]
dnV_dns()
Method to calculate and return the partial mole number derivatives of the molar volume V of the phase.

𝜕𝑛𝑉
𝜕𝑛𝑖
Returns
dnV_dns [list[float]] Partial mole number derivatives of the molar volume of the phase,
[m^3/mol]

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dphis_dP()
Method to calculate and return the pressure derivative of fugacity coefficients of the phase.

𝜕𝜑𝑖 𝜕 ln 𝜑𝑖
= 𝜑𝑖
𝜕𝑃 𝜕𝑃
Returns
dphis_dP [list[float]] Pressure derivative of fugacity coefficients of all components in the
phase, [1/Pa]
dphis_dT()
Method to calculate and return the temperature derivative of fugacity coefficients of the phase.

𝜕𝜑𝑖 𝜕 ln 𝜑𝑖
= 𝜑𝑖
𝜕𝑇 𝜕𝑇
Returns
dphis_dT [list[float]] Temperature derivative of fugacity coefficients of all components in
the phase, [1/K]
dphis_dzs()
Method to calculate and return the molar composition derivative of fugacity coefficients of the phase.

𝜕𝜑𝑖 𝜕 ln 𝜑𝑖
= 𝜑𝑖
𝜕𝑧𝑗 𝜕𝑧𝑗

Returns
dphis_dzs [list[list[float]]] Molar derivative of fugacity coefficients of all components in the
phase, [-]
drho_dP()
Method to calculate and return the pressure derivative of molar density of the phase.
(︂ )︂
𝜕𝜌 1 𝜕𝑉
=− 2
𝜕𝑃 𝑉 𝜕𝑃 𝑇

Returns
drho_dP [float] Pressure derivative of Molar density, [mol/(Pa*m^3)]
drho_dP_A(property='rho', differentiate_by='P', at_constant='A')
Method to calculate and return the pressure derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐴

Returns
drho_dP_A [float] The pressure derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/Pa]

drho_dP_G(property='rho', differentiate_by='P', at_constant='G')

Method to calculate and return the pressure derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐺

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Returns
drho_dP_G [float] The pressure derivative of density of the phase at constant Gibbs energy,
[mol/m^3/Pa]

drho_dP_H(property='rho', differentiate_by='P', at_constant='H')

Method to calculate and return the pressure derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝐻

Returns
drho_dP_H [float] The pressure derivative of density of the phase at constant enthalpy,
[mol/m^3/Pa]

drho_dP_S(property='rho', differentiate_by='P', at_constant='S')

Method to calculate and return the pressure derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝑆

Returns
drho_dP_S [float] The pressure derivative of density of the phase at constant entropy,
[mol/m^3/Pa]

drho_dP_U(property='rho', differentiate_by='P', at_constant='U')

Method to calculate and return the pressure derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑃 𝑈

Returns
drho_dP_U [float] The pressure derivative of density of the phase at constant internal energy,
[mol/m^3/Pa]

drho_dT()
Method to calculate and return the temperature derivative of molar density of the phase.
(︂ )︂
𝜕𝜌 1 𝜕𝑉
=− 2
𝜕𝑇 𝑉 𝜕𝑇 𝑃
Returns
drho_dT [float] Temperature derivative of molar density, [mol/(K*m^3)]
drho_dT_A(property='rho', differentiate_by='T', at_constant='A')
Method to calculate and return the temperature derivative of density of the phase at constant Helmholtz
energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐴

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Returns
drho_dT_A [float] The temperature derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/K]

drho_dT_G(property='rho', differentiate_by='T', at_constant='G')

Method to calculate and return the temperature derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐺

Returns
drho_dT_G [float] The temperature derivative of density of the phase at constant Gibbs
energy, [mol/m^3/K]

drho_dT_H(property='rho', differentiate_by='T', at_constant='H')

Method to calculate and return the temperature derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝐻

Returns
drho_dT_H [float] The temperature derivative of density of the phase at constant enthalpy,
[mol/m^3/K]

drho_dT_S(property='rho', differentiate_by='T', at_constant='S')

Method to calculate and return the temperature derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝑆

Returns
drho_dT_S [float] The temperature derivative of density of the phase at constant entropy,
[mol/m^3/K]

drho_dT_U(property='rho', differentiate_by='T', at_constant='U')

Method to calculate and return the temperature derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑇 𝑈

Returns
drho_dT_U [float] The temperature derivative of density of the phase at constant internal
energy, [mol/m^3/K]

drho_dT_V()
Method to calculate and return the temperature derivative of molar density of the phase at constant volume.
(︂ )︂
𝜕𝜌
=0
𝜕𝑇 𝑉

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Returns
drho_dT_V [float] Temperature derivative of molar density of the phase at constant volume,
[mol/(m^3*K)]
drho_dV_A(property='rho', differentiate_by='V', at_constant='A')
Method to calculate and return the volume derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐴

Returns
drho_dV_A [float] The volume derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/m^3/mol]

drho_dV_G(property='rho', differentiate_by='V', at_constant='G')

Method to calculate and return the volume derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐺

Returns
drho_dV_G [float] The volume derivative of density of the phase at constant Gibbs energy,
[mol/m^3/m^3/mol]

drho_dV_H(property='rho', differentiate_by='V', at_constant='H')

Method to calculate and return the volume derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝐻

Returns
drho_dV_H [float] The volume derivative of density of the phase at constant enthalpy,
[mol/m^3/m^3/mol]

drho_dV_S(property='rho', differentiate_by='V', at_constant='S')

Method to calculate and return the volume derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝑆

Returns
drho_dV_S [float] The volume derivative of density of the phase at constant entropy,
[mol/m^3/m^3/mol]

drho_dV_T()
Method to calculate and return the volume derivative of molar density of the phase.
𝜕𝜌 1
=− 2
𝜕𝑉 𝑉

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Returns
drho_dV_T [float] Molar density derivative of volume, [mol^2/m^6]
drho_dV_U(property='rho', differentiate_by='V', at_constant='U')
Method to calculate and return the volume derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝑉 𝑈

Returns
drho_dV_U [float] The volume derivative of density of the phase at constant internal energy,
[mol/m^3/m^3/mol]

drho_drho_A(property='rho', differentiate_by='rho', at_constant='A')

Method to calculate and return the density derivative of density of the phase at constant Helmholtz energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐴

Returns
drho_drho_A [float] The density derivative of density of the phase at constant Helmholtz
energy, [mol/m^3/mol/m^3]

drho_drho_G(property='rho', differentiate_by='rho', at_constant='G')

Method to calculate and return the density derivative of density of the phase at constant Gibbs energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐺

Returns
drho_drho_G [float] The density derivative of density of the phase at constant Gibbs energy,
[mol/m^3/mol/m^3]

drho_drho_H(property='rho', differentiate_by='rho', at_constant='H')

Method to calculate and return the density derivative of density of the phase at constant enthalpy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝐻

Returns
drho_drho_H [float] The density derivative of density of the phase at constant enthalpy,
[mol/m^3/mol/m^3]

drho_drho_S(property='rho', differentiate_by='rho', at_constant='S')

Method to calculate and return the density derivative of density of the phase at constant entropy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝑆

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Returns
drho_drho_S [float] The density derivative of density of the phase at constant entropy,
[mol/m^3/mol/m^3]

drho_drho_U(property='rho', differentiate_by='rho', at_constant='U')

Method to calculate and return the density derivative of density of the phase at constant internal energy.

(︂ )︂
𝜕𝜌
𝜕𝜌 𝑈

Returns
drho_drho_U [float] The density derivative of density of the phase at constant internal en-
ergy, [mol/m^3/mol/m^3]

drho_mass_dP()
Method to calculate the mass density derivative with respect to pressure, at constant temperature.

−MW 𝜕𝑉
(︂ )︂ 𝑚
𝜕𝜌 𝜕𝑃
=
𝜕𝑃 𝑇 1000𝑉𝑚2

Returns
drho_mass_dP [float] Pressure derivative of mass density at constant temperature,
[kg/m^3/Pa]

Notes

Requires dV_dP, MW, and V.

drho_mass_dT()
Method to calculate the mass density derivative with respect to temperature, at constant pressure.

−MW 𝜕𝑉
(︂ )︂ 𝑚
𝜕𝜌 𝜕𝑇
=
𝜕𝑇 𝑃 1000𝑉𝑚2

Returns
drho_mass_dT [float] Temperature derivative of mass density at constant pressure,
[kg/m^3/K]

Notes

Requires dV_dT, MW, and V.

dspeed_of_sound_dP_T()
Method to calculate the pressure derivative of speed of sound at constant temperature in molar units.
Cp (𝑃 )𝑉 2 (𝑃 ) 𝑑𝑃 Cp (𝑃 )𝑉 2 (𝑃 ) dPdVT
√︁ (︁ 𝑑 𝑑
Cp (𝑃 )𝑉 2 (𝑃 ) dPdVT (𝑃 ) dPdVT (𝑃 ) Cp (𝑃 )𝑉 (𝑃 ) dPdVT (𝑃 ) 𝑑𝑃 𝑉 (𝑃 )
(︂
𝜕𝑐
)︂ − Cv (𝑃 ) − 2 Cv (𝑃 ) − Cv (𝑃 ) + 2 Cv2 (𝑃
=− 2
𝜕𝑃 𝑇 Cp (𝑃 )𝑉 (𝑃 ) dPdVT (𝑃 )

Returns
dspeed_of_sound_dP_T [float] Pressure derivative of speed of sound at constant tempera-
ture, [m*kg^0.5/s/mol^0.5/Pa]

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dspeed_of_sound_dT_P()
Method to calculate the temperature derivative of speed of sound at constant pressure in molar units.
Cp (𝑇 )𝑉 2 (𝑇 ) 𝑑𝑇 Cp (𝑇 )𝑉 2 (𝑇 ) dPdVT (
√︁ (︁ 𝑑 𝑑
2 (𝑇 ) dPdV (𝑇 ) dPdVT (𝑇 ) Cp (𝑇 )𝑉 (𝑇 ) dPdVT (𝑇 ) 𝑑𝑇 𝑉 (𝑇 )
(︂
𝜕𝑐
)︂ − Cp (𝑇 )𝑉 Cv (𝑇 )
T
− 2 Cv (𝑇 ) − Cv (𝑇 ) + 2 Cv2 (𝑇 )
=− 2
𝜕𝑇 𝑃 Cp (𝑇 )𝑉 (𝑇 ) dPdVT (𝑇 )

Returns
dspeed_of_sound_dT_P [float] Temperature derivative of speed of sound at constant pres-
sure, [m*kg^0.5/s/mol^0.5/K]

Notes

Requires the temperature derivative of Cp and Cv both at constant pressure, as wel as the volume and
temperature derivative of pressure, calculated at constant temperature and then pressure respectively. These
can be tricky to obtain.
property economic_statuses
Status of each component in in relation to import and export from various regions, [-].
Returns
economic_statuses [list[dict]] Status of each component in in relation to import and export
from various regions, [-].
property energy
Method to return the energy (enthalpy times flow rate) of this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
energy [float] Enthalpy flow rate, [W]
property energy_calc
Method to return the energy (enthalpy times flow rate) of this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
energy [float] Enthalpy flow rate, [W]
property energy_reactive
Method to return the reactive energy (reactive enthalpy times flow rate) of this phase. This method is only
available when the phase is linked to an EquilibriumStream.
Returns
energy_reactive [float] Reactive enthalpy flow rate, [W]
property energy_reactive_calc
Method to return the reactive energy (reactive enthalpy times flow rate) of this phase. This method is only
available when the phase is linked to an EquilibriumStream.
Returns
energy_reactive [float] Reactive enthalpy flow rate, [W]
force_phase = None
Attribute which can be set to a global Phase object to force the phases identification routines to label it a
certain phase. Accepts values of (‘g’, ‘l’, ‘s’).

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property formulas
Formulas of each component, [-].
Returns
formulas [list[str]] Formulas of each component, [-].
classmethod from_json(json_repr)
Method to create a phase from a JSON serialization of another phase.
Parameters
json_repr [dict] JSON-friendly representation, [-]
Returns
phase [Phase] Newly created phase object from the json serialization, [-]

Notes

It is important that the input string be in the same format as that created by Phase.as_json.
fugacities()
Method to calculate and return the fugacities of the phase.

𝑓𝑖 = 𝑃 𝑧𝑖 exp(ln 𝜑𝑖 )

Returns
fugacities [list[float]] Fugacities, [Pa]
fugacities_at_zs(zs, most_stable=False)
Method to directly calculate the figacities at a different composition than the current phase. This is imple-
mented to allow for the possibility of more direct calls to obtain fugacities than is possible with the phase
interface. This base method simply creates a new phase, gets its log fugacity coefficients, exponentiates
them, and multiplies them by P and compositions.
Returns
fugacities [list[float]] Fugacities, [Pa]
fugacities_lowest_Gibbs()
Method to calculate and return the fugacities of the phase.

𝑓𝑖 = 𝑃 𝑧𝑖 exp(ln 𝜑𝑖 )

Returns
fugacities [list[float]] Fugacities, [Pa]
fugacity()
Method to calculate and return the fugacity of the phase; provided the phase is 1 component.
Returns
fugacity [list[float]] Fugacity, [Pa]
gammas()
Method to calculate and return the activity coefficients of the phase, [-].
Activity coefficients are defined as the ratio of the actual fugacity coefficients times the pressure to the
reference pure fugacity coefficients times the reference pressure. The reference pressure can be set to the

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actual pressure (the Lewis Randall standard state) which makes the pressures cancel.

𝜑𝑖 (𝑇, 𝑃, 𝑥)𝑃
𝛾𝑖 (𝑇, 𝑃, 𝑥; 𝑓𝑖0 (𝑇, 𝑃𝑖0 )) =
𝜑0𝑖 (𝑇, 𝑃𝑖0 )𝑃𝑖0

Returns
gammas [list[float]] Activity coefficients, [-]
gammas_infinite_dilution()
Calculate and return the infinite dilution activity coefficients of each component.
Returns
gammas_infinite [list[float]] Infinite dilution activity coefficients, [-]

Notes

The algorithm is as follows. For each component, set its composition to zero. Normalize the remaining
compositions to 1. Create a new object with that composition, and calculate the activity coefficient of the
component whose concentration was set to zero.
helium_molar_weight()
Method to calculate and return the effective quantiy of helium in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the helium component.
helium_partial_pressure()
Method to calculate and return the ideal partial pressure of helium, [Pa]
humidity_ratio()
Method to calculate and return the humidity ratio of the phase; normally defined as the kg water/kg dry air,
the definition here is kg water/(kg rest of the phase) [-]
𝑤𝐻2𝑂
humidity ratio = HR =
1 − 𝑤𝐻2𝑂
Returns
humidity_ratio [float] Humidity ratio, [-]
hydrogen_molar_weight()
Method to calculate and return the effective quantiy of hydrogen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the hydrogen component.
hydrogen_partial_pressure()
Method to calculate and return the ideal partial pressure of hydrogen, [Pa]
hydrogen_sulfide_molar_weight()
Method to calculate and return the effective quantiy of hydrogen_sulfide in the phase as a molar weight,
[g/mol].
This is the molecular weight of the phase times the mass fraction of the hydrogen_sulfide component.
hydrogen_sulfide_partial_pressure()
Method to calculate and return the ideal partial pressure of hydrogen_sulfide, [Pa]
ideal_gas_basis = False
is_solid = False

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isentropic_exponent()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
(︂ )︂
𝑉 𝐶𝑝 𝜕𝑃
𝑘=−
𝑃 𝐶𝑣 𝜕𝑉 𝑇

Returns
k_PV [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_PT()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 (1−𝑘) 𝑇 𝑘 = const.
1
𝑘= 𝑃
(︀ 𝜕𝑉 )︀
1− 𝐶𝑝 𝜕𝑇 𝑃

Returns
k_PT [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_PV()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
(︂ )︂
𝑉 𝐶𝑝 𝜕𝑃
𝑘=−
𝑃 𝐶𝑣 𝜕𝑉 𝑇

Returns
k_PV [float] Isentropic exponent of a real fluid, [-]
isentropic_exponent_TV()
Method to calculate and return the real gas isentropic exponent of the phase, which satisfies the relationship
𝑇 𝑉 𝑘−1 = const.
(︂ )︂
𝑉 𝜕𝑃
𝑘 =1+
𝐶𝑣 𝜕𝑇 𝑉

Returns
k_TV [float] Isentropic exponent of a real fluid, [-]
isobaric_expansion()
Method to calculate and return the isobatic expansion coefficient of the phase.
(︂ )︂
1 𝜕𝑉
𝛽=
𝑉 𝜕𝑇 𝑃

Returns
beta [float] Isobaric coefficient of a thermal expansion, [1/K]
isothermal_bulk_modulus()
Method to calculate and return the isothermal bulk modulus of the phase.
(︂ )︂
𝜕𝑃
𝐾𝑇 = −𝑉
𝜕𝑉 𝑇

Returns
isothermal_bulk_modulus [float] Isothermal bulk modulus, [Pa]

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isothermal_compressibility()
Method to calculate and return the isothermal compressibility of the phase.
(︂ )︂
1 𝜕𝑉
𝜅=−
𝑉 𝜕𝑃 𝑇

Returns
kappa [float] Isothermal coefficient of compressibility, [1/Pa]
kappa()
Method to calculate and return the isothermal compressibility of the phase.
(︂ )︂
1 𝜕𝑉
𝜅=−
𝑉 𝜕𝑃 𝑇

Returns
kappa [float] Isothermal coefficient of compressibility, [1/Pa]
kgs()
Method to calculate and return the pure-component gas temperature-dependent thermal conductivity of
each species from the thermo.thermal_conductivity.ThermalConductivityGas objects.
These values are normally at low pressure, not along the saturation line.
Returns
kgs [list[float]] Pure component temperature dependent gas thermal conductivities,
[W/(m*K)]
kinematic_viscosity()
Method to calculate and return the kinematic viscosity of the phase, [m^2/s]
Returns
nu [float] Kinematic viscosity, [m^2/s]
kls()
Method to calculate and return the pure-component liquid temperature-dependent thermal conductivity of
each species from the thermo.thermal_conductivity.ThermalConductivityLiquid objects.
These values are normally at low pressure, not along the saturation line.
Returns
kls [list[float]] Pure component temperature dependent liquid thermal conductivities,
[W/(m*K)]
property legal_statuses
Status of each component in in relation to import and export rules from various regions, [-].
Returns
legal_statuses [list[dict]] Status of each component in in relation to import and export rules
from various regions, [-].
lnfugacities()
Method to calculate and return the log of fugacities of the phase.

ln 𝑓𝑖 = ln (𝑃 𝑧𝑖 exp(ln 𝜑𝑖 )) = ln(𝑃 ) + ln(𝑧𝑖 ) + ln 𝜑𝑖

Returns
lnfugacities [list[float]] Log fugacities, [log(Pa)]

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lnphi()
Method to calculate and return the log of fugacity coefficient of the phase; provided the phase is 1 compo-
nent.
Returns
lnphi [list[float]] Log fugacity coefficient, [-]
lnphis()
Method to calculate and return the log of fugacity coefficients of each component in the phase.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]
lnphis_G_min()
Method to calculate and return the log fugacity coefficients of the phase. If the phase can have multiple
solutions at its T and P, this method should return those with the lowest Gibbs energy. This needs to be
implemented on phases with that criteria like cubic EOSs.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]
lnphis_at_zs(zs, most_stable=False)
Method to directly calculate the log fugacity coefficients at a different composition than the current phase.
This is implemented to allow for the possibility of more direct calls to obtain fugacities than is possible
with the phase interface. This base method simply creates a new phase, gets its log fugacity coefficients,
and returns them.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]
lnphis_lowest_Gibbs()

property logPs
Octanol-water partition coefficients for each component, [-].
Returns
logPs [list[float]] Octanol-water partition coefficients for each component, [-].
log_zs()
Method to calculate and return the log of mole fractions specified. These are used in calculating entropy
and in many other formulas.

ln 𝑧𝑖

Returns
log_zs [list[float]] Log of mole fractions, [-]
property m
Method to return the mass flow rate of this phase. This method is only available when the phase is linked
to an EquilibriumStream.
Returns
m [float] Mass flow of the phase, [kg/s]
property m_calc

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methane_molar_weight()
Method to calculate and return the effective quantiy of methane in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the methane component.
methane_partial_pressure()
Method to calculate and return the ideal partial pressure of methane, [Pa]
model_hash(ignore_phase=False)
Method to compute a hash of a phase.
Parameters
ignore_phase [bool] Whether or not to include the specifc class of the model in the hash
Returns
hash [int] Hash representing the settings of the phase; phases with all identical model pa-
rameters should have the same hash.
molar_water_content()

property molecular_diameters
Lennard-Jones molecular diameters for each component, [angstrom].
Returns
molecular_diameters [list[float]] Lennard-Jones molecular diameters for each component,
[angstrom].
property ms
Method to return the mass flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ms [float] Mass flow of the components in the phase, [kg/s]
property ms_calc
Method to return the mass flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ms [float] Mass flow of the components in the phase, [kg/s]
mu()

mugs()
Method to calculate and return the pure-component gas temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityGas objects.
These values are normally at low pressure, not along the saturation line.
Returns
mugs [list[float]] Pure component temperature dependent gas viscosities, [Pa*s]
muls()
Method to calculate and return the pure-component liquid temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityLiquid objects.
These values are normally at low pressure, not along the saturation line.

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Returns
muls [list[float]] Pure component temperature dependent liquid viscosities, [Pa*s]
property n
Method to return the molar flow rate of this phase. This method is only available when the phase is linked
to an EquilibriumStream.
Returns
n [float] Molar flow of the phase, [mol/s]
property n_calc
property names
Names for each component, [-].
Returns
names [list[str]] Names for each component, [-].
nitrogen_molar_weight()
Method to calculate and return the effective quantiy of nitrogen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the nitrogen component.
nitrogen_partial_pressure()
Method to calculate and return the ideal partial pressure of nitrogen, [Pa]
property ns
Method to return the molar flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ns [float] Molar flow of the components in the phase, [mol/s]
property ns_calc
Method to return the molar flow rates of each component in this phase. This method is only available when
the phase is linked to an EquilibriumStream.
Returns
ns [float] Molar flow of the components in the phase, [mol/s]
nu()
Method to calculate and return the kinematic viscosity of the phase, [m^2/s]
Returns
nu [float] Kinematic viscosity, [m^2/s]
obj_references = ()
Tuple of object instances which should be stored as json using their own as_json method.
property omegas
Acentric factors for each component, [-].
Returns
omegas [list[float]] Acentric factors for each component, [-].
oxygen_molar_weight()
Method to calculate and return the effective quantiy of oxygen in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the oxygen component.

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oxygen_partial_pressure()
Method to calculate and return the ideal partial pressure of oxygen, [Pa]
partial_pressures()
Method to return the partial pressures of each component in the phase. Note that this is the conventional
definition assumed in almost every source; there is also a non-ideal definition.

𝑃𝑖 = 𝑧 𝑖 𝑃

Returns
partial_pressures [list[float]] Partial pressures of all the components in the phase, [Pa]
property phase_STPs
Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
Returns
phase_STPs [list[str]] Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
phi()
Method to calculate and return the fugacity coefficient of the phase; provided the phase is 1 component.
Returns
phi [list[float]] Fugacity coefficient, [-]
phis()
Method to calculate and return the fugacity coefficients of the phase.

𝜑𝑖 = exp(ln 𝜑𝑖 )

Returns
phis [list[float]] Fugacity coefficients, [-]
pointer_reference_dicts = ()
Tuple of dictionaries for string -> object
pointer_references = ()
Tuple of attributes which should be stored by converting them to a string, and then they will be looked up
in their corresponding pointer_reference_dicts entry.
pseudo_Pc()
Method to calculate and return the pseudocritical pressure calculated using Kay’s rule (linear mole frac-
tions):
∑︁
𝑃𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑃𝑐,𝑖
𝑖

Returns
pseudo_Pc [float] Pseudocritical pressure of the phase, [Pa]
pseudo_Tc()
Method to calculate and return the pseudocritical temperature calculated using Kay’s rule (linear mole
fractions):
∑︁
𝑇𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑇𝑐,𝑖
𝑖

Returns
pseudo_Tc [float] Pseudocritical temperature of the phase, [K]

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pseudo_Vc()
Method to calculate and return the pseudocritical volume calculated using Kay’s rule (linear mole frac-
tions):
∑︁
𝑉𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑉𝑐,𝑖
𝑖

Returns
pseudo_Vc [float] Pseudocritical volume of the phase, [m^3/mol]
pseudo_Zc()
Method to calculate and return the pseudocritical compressibility calculated using Kay’s rule (linear mole
fractions):
∑︁
𝑍𝑐,𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝑍𝑐,𝑖
𝑖

Returns
pseudo_Zc [float] Pseudocritical compressibility of the phase, [-]
pseudo_omega()
Method to calculate and return the pseudocritical acentric factor calculated using Kay’s rule (linear mole
fractions):
∑︁
𝜔𝑝𝑠𝑒𝑢𝑑𝑜 = 𝑧𝑖 𝜔𝑖
𝑖

Returns
pseudo_omega [float] Pseudo acentric factor of the phase, [-]
pure_reference_types = ()
Tuple of types of thermo.utils.TDependentProperty or thermo.utils.TPDependentProperty
corresponding to pure_references.
pure_references = ()
Tuple of attribute names which hold lists of thermo.utils.TDependentProperty or thermo.utils.
TPDependentProperty instances.
reference_pointer_dicts = ()
Tuple of dictionaries for object -> string
result
rho()
Method to calculate and return the molar density of the phase.

𝜌 = 𝑓 𝑟𝑎𝑐1𝑉

Returns
rho [float] Molar density, [mol/m^3]
rho_mass()
Method to calculate and return mass density of the phase.
𝑀𝑊
𝜌=
1000 · 𝑉 𝑀
Returns
rho_mass [float] Mass density, [kg/m^3]

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rho_mass_liquid_ref()
Method to calculate and return the liquid reference mass density according to the temperature variable
T_liquid_volume_ref of thermo.bulk.BulkSettings and the composition of the phase.
Returns
rho_mass_liquid_ref [float] Liquid mass density at the reference condition, [kg/m^3]
property rhocs
Molar densities at the critical point for each component, [mol/m^3].
Returns
rhocs [list[float]] Molar densities at the critical point for each component, [mol/m^3].
property rhocs_mass
Densities at the critical point for each component, [kg/m^3].
Returns
rhocs_mass [list[float]] Densities at the critical point for each component, [kg/m^3].
property rhog_STPs
Molar gas densities at STP for each component; metastable if normally another state, [mol/m^3].
Returns
rhog_STPs [list[float]] Molar gas densities at STP for each component; metastable if nor-
mally another state, [mol/m^3].
property rhog_STPs_mass
Gas densities at STP for each component; metastable if normally another state, [kg/m^3].
Returns
rhog_STPs_mass [list[float]] Gas densities at STP for each component; metastable if nor-
mally another state, [kg/m^3].
property rhol_60Fs
Liquid molar densities for each component at 60 °F, [mol/m^3].
Returns
rhol_60Fs [list[float]] Liquid molar densities for each component at 60 °F, [mol/m^3].
property rhol_60Fs_mass
Liquid mass densities for each component at 60 °F, [kg/m^3].
Returns
rhol_60Fs_mass [list[float]] Liquid mass densities for each component at 60 °F, [kg/m^3].
property rhol_STPs
Molar liquid densities at STP for each component, [mol/m^3].
Returns
rhol_STPs [list[float]] Molar liquid densities at STP for each component, [mol/m^3].
property rhol_STPs_mass
Liquid densities at STP for each component, [kg/m^3].
Returns
rhol_STPs_mass [list[float]] Liquid densities at STP for each component, [kg/m^3].

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property rhos_Tms
Solid molar densities for each component at their respective melting points, [mol/m^3].
Returns
rhos_Tms [list[float]] Solid molar densities for each component at their respective melting
points, [mol/m^3].
property rhos_Tms_mass
Solid mass densities for each component at their melting point, [kg/m^3].
Returns
rhos_Tms_mass [list[float]] Solid mass densities for each component at their melting point,
[kg/m^3].
scalar = True
sigma()
Calculate and return the surface tension of the phase. For details of the implementation, see
SurfaceTensionMixture.
This property is strictly the ideal-gas to liquid surface tension, not a true inter-phase property.
Returns
sigma [float] Surface tension, [N/m]
property sigma_STPs
Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or the saturation pressure, [N/m].
Returns
sigma_STPs [list[float]] Liquid-air surface tensions at 298.15 K and the higher of 101325
Pa or the saturation pressure, [N/m].
property sigma_Tbs
Liquid-air surface tensions at the normal boiling point and 101325 Pa, [N/m].
Returns
sigma_Tbs [list[float]] Liquid-air surface tensions at the normal boiling point and 101325
Pa, [N/m].
property sigma_Tms
Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
Returns
sigma_Tms [list[float]] Liquid-air surface tensions at the melting point and 101325 Pa,
[N/m].
sigmas()
Method to calculate and return the pure-component surface tensions of each species from the thermo.
interface.SurfaceTension objects.
Returns
sigmas [list[float]] Surface tensions, [N/m]
property similarity_variables
Similarity variables for each component, [mol/g].
Returns
similarity_variables [list[float]] Similarity variables for each component, [mol/g].

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property smiless
SMILES identifiers for each component, [-].
Returns
smiless [list[str]] SMILES identifiers for each component, [-].
property solubility_parameters
Solubility parameters for each component at 298.15 K, [Pa^0.5].
Returns
solubility_parameters [list[float]] Solubility parameters for each component at 298.15 K,
[Pa^0.5].
speed_of_sound()
Method to calculate and return the molar speed of sound of the phase.
[︂ (︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝜕𝑉 𝑇 𝐶𝑣

A similar expression based on molar density is:

[︂(︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤=
𝜕𝜌 𝑇 𝐶𝑣

Returns
w [float] Speed of sound for a real gas, [m*kg^0.5/(s*mol^0.5)]
speed_of_sound_ideal_gas()
Method to calculate and return the molar speed of sound of an ideal gas phase at the current conditions.
[︂ (︂ )︂ ]︂1/2
𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝜕𝑉 𝑇 𝐶𝑣

−𝑃 2
(︂ )︂
𝜕𝑃
=
𝜕𝑉 𝑇 𝑅𝑇
Returns
w [float] Speed of sound for a real gas, [m*kg^0.5/(s*mol^0.5)]
speed_of_sound_ideal_gas_mass()
Method to calculate and return the mass speed of sound of an ideal gas phase at the current conditions.
√︀
𝑐= 𝑘𝑅𝑠𝑝𝑒𝑐𝑖𝑓 𝑖𝑐,𝑖𝑑𝑒𝑎𝑙𝑔𝑎𝑠 𝑇

Returns
w [float] Speed of sound for an ideal gas, [m/s]
speed_of_sound_mass()
Method to calculate and return the speed of sound of the phase.
[︂ (︂ )︂ ]︂1/2
1000 𝜕𝑃 𝐶𝑝
𝑤 = −𝑉 2
𝑀 𝑊 𝜕𝑉 𝑇 𝐶𝑣

Returns
w [float] Speed of sound for a real gas, [m/s]

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state_hash()
Basic method to calculate a hash of the state of the phase and its model parameters.
Note that the hashes should only be compared on the same system running in the same process!
Returns
state_hash [int] Hash of the object’s model parameters and state, [-]
supports_lnphis_args = False
thermal_diffusivity()
Method to calculate and return the thermal diffusivity of the phase.

𝑘
𝛼=
𝜌𝐶𝑝
Returns
alpha [float] Thermal diffusivity, [m^2/s]
to(zs, T=None, P=None, V=None)
Method to create a new Phase object with the same constants as the existing Phase but at different conditions.
Mole fractions zs are always required and any two of T, P, and V are required.
Parameters
zs [list[float]] Molar composition of the new phase, [-]
T [float, optional] Temperature of the new phase, [K]
P [float, optional] Pressure of the new phase, [Pa]
V [float, optional] Molar volume of the new phase, [m^3/mol]
Returns
new_phase [Phase] New phase at the specified conditions, [-]

Examples

These sample cases illustrate the three combinations of inputs. Note that some thermodynamic models may
have multiple solutions for some inputs!

>>> from thermo import IdealGas

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21], HeatCapacityGases=[])
>>> phase.to(T=1e5, P=1e3, zs=[.5, .5])
IdealGas(HeatCapacityGases=[], T=100000.0, P=1000.0, zs=[0.5, 0.5])
>>> phase.to(V=1e-4, P=1e3, zs=[.1, .9])
IdealGas(HeatCapacityGases=[], T=0.012027235504, P=1000.0, zs=[0.1, 0.9])
>>> phase.to(T=1e5, V=1e12, zs=[.2, .8])
IdealGas(HeatCapacityGases=[], T=100000.0, P=8.31446261e-07, zs=[0.2, 0.8])

to_TP_zs(T, P, zs)
Method to create a new Phase object with the same constants as the existing Phase but at a different T and
P.
Parameters
zs [list[float]] Molar composition of the new phase, [-]
T [float] Temperature of the new phase, [K]

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P [float] Pressure of the new phase, [Pa]

Returns
new_phase [Phase] New phase at the specified conditions, [-]

Notes

This method is marginally faster than Phase.to as it does not need to check what the inputs are.

Examples

>>> from thermo import IdealGas

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21], HeatCapacityGases=[])
>>> phase.to_TP_zs(T=1e5, P=1e3, zs=[.5, .5])
IdealGas(HeatCapacityGases=[], T=100000.0, P=1000.0, zs=[0.5, 0.5])

value(name)
Method to retrieve a property from a string. This more or less wraps getattr.
name could be a python property like ‘Tms’ or a callable method like ‘H’.
Parameters
name [str] String representing the property, [-]
Returns
value [various] Value specified, [various]
water_molar_weight()
Method to calculate and return the effective quantiy of water in the phase as a molar weight, [g/mol].
This is the molecular weight of the phase times the mass fraction of the water component.
water_partial_pressure()
Method to calculate and return the ideal partial pressure of water, [Pa]
ws()
Method to calculate and return the mass fractions of the phase, [-]
Returns
ws [list[float]] Mass fractions, [-]
property ws_calc
ws_no_water()
Method to calculate and return the mass fractions of all species in the phase, normalized to a water-free
basis (the mass fraction of water returned is zero).
Returns
ws_no_water [list[float]] Mass fractions on a water free basis, [-]
property zs_calc
zs_no_water()
Method to calculate and return the mole fractions of all species in the phase, normalized to a water-free
basis (the mole fraction of water returned is zero).
Returns

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zs_no_water [list[float]] Mole fractions on a water free basis, [-]

7.22.2 Ideal Gas Equation of State

class thermo.phases.IdealGas(HeatCapacityGases=None, Hfs=None, Gfs=None, T=None, P=None,

zs=None)
Bases: thermo.phases.phase.Phase
Class for representing an ideal gas as a phase object. All departure properties are zero.

𝑅𝑇
𝑃 =
𝑉
Parameters
HeatCapacityGases [list[HeatCapacityGas]] Objects proiding pure-component heat capacity
correlations, [-]
Hfs [list[float]] Molar ideal-gas standard heats of formation at 298.15 K and 1 atm, [J/mol]
Gfs [list[float]] Molar ideal-gas standard Gibbs energies of formation at 298.15 K and 1 atm,
[J/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
zs [list[float], optional] Mole fractions of each component, [-]

Examples

T-P initialization for oxygen and nitrogen, using Poling’s polynomial heat capacities:

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13, R*1.

˓→57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12, R*-6e-

˓→09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21],␣

˓→HeatCapacityGases=HeatCapacityGases)

>>> phase.Cp()
29.1733530

Methods

Cp() Method to calculate and return the molar heat capac-

ity of the phase.
H() Method to calculate and return the enthalpy of the
phase.
S() Method to calculate and return the entropy of the
phase.
d2H_dP2() Method to calculate and return the second pressure
derivative of molar enthalpy of the phase.
d2H_dT2() Method to calculate and return the first temperature
derivative of molar heat capacity of the phase.
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Table 81 – continued from previous page

d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the phase.
d2P_dTdV() Method to calculate and return the second derivative
of pressure with respect to temperature and volume
of the phase.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the phase.
d2S_dP2() Method to calculate and return the second pressure
derivative of molar entropy of the phase.
dH_dP() Method to calculate and return the first pressure
derivative of molar enthalpy of the phase.
dH_dP_V() Method to calculate and return the pressure derivative
of molar enthalpy at constant volume of the phase.
dH_dT_V() Method to calculate and return the molar heat capac-
ity of the phase.
dH_dV_P() Method to calculate and return the volume derivative
of molar enthalpy at constant pressure of the phase.
dH_dV_T() Method to calculate and return the volume deriva-
tive of molar enthalpy at constant temperature of the
phase.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the phase.
dP_dV() Method to calculate and return the first volume
derivative of pressure of the phase.
dS_dP() Method to calculate and return the first pressure
derivative of molar entropy of the phase.
dS_dP_V() Method to calculate and return the first pressure
derivative of molar entropy at constant volume of the
phase.
dS_dT() Method to calculate and return the first temperature
derivative of molar entropy of the phase.
dS_dT_V() Method to calculate and return the first temperature
derivative of molar entropy at constant volume of the
phase.
dlnphis_dP() Method to calculate and return the pressure derivative
of the log of fugacity coefficients of each component
in the phase.
dlnphis_dT() Method to calculate and return the temperature
derivative of the log of fugacity coefficients of each
component in the phase.
dphis_dP() Method to calculate and return the pressure deriva-
tive of fugacity coefficients of each component in the
phase.
dphis_dT() Method to calculate and return the temperature
derivative of fugacity coefficients of each component
in the phase.
fugacities() Method to calculate and return the fugacities of each
component in the phase.
lnphis() Method to calculate and return the log of fugacity co-
efficients of each component in the phase.
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Table 81 – continued from previous page

phis() Method to calculate and return the fugacity coeffi-
cients of each component in the phase.

Cp()
Method to calculate and return the molar heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑝 = 𝑧𝑖 𝐶𝑝,𝑖
𝑖

Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
H()
Method to calculate and return the enthalpy of the phase.
∑︁
𝐻= 𝑧𝑖 𝐻𝑖𝑖𝑔
𝑖

Returns
H [float] Molar enthalpy, [J/(mol)]
S()
Method to calculate and return the entropy of the phase.
(︂ )︂
∑︁ 𝑃 ∑︁
𝑆= 𝑧𝑖 𝑆𝑖𝑖𝑔 − 𝑅 ln −𝑅 𝑧𝑖 ln(𝑧𝑖 )
𝑖
𝑃𝑟𝑒𝑓 𝑖

Returns
S [float] Molar entropy, [J/(mol*K)]
__repr__()
Method to create a string representation of the phase object, with the goal of making it easy to obtain
standalone code which reproduces the current state of the phase. This is extremely helpful in creating new
test cases.
Returns
recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]

Examples

>>> from thermo import HeatCapacityGas, IdealGas

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13,␣
˓→R*1.57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12,␣

˓→R*-6e-09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21],␣

˓→HeatCapacityGases=HeatCapacityGases)

>>> phase
IdealGas(HeatCapacityGases=[HeatCapacityGas(extrapolation="linear", method=
˓→"POLY_FIT", poly_fit=(50.0, 1000.0, [-8.231317991971707e-12, 1.

˓→3053706310500586e-08, 5.820123832707268e-07, -0.0021700747433379955, 29.

˓→424883205644317])), HeatCapacityGas(extrapolation="linear", method="POLY_FIT",

˓→ poly_fit=(50.0, 1000.0, [1.48828880864943e-11, -4.9886775708919434e-08, 5.

˓→4709164027448316e-05, -0.014916145936966912, 30.18149930389626]))], T=300,␣

(continues on next page)
˓→P=100000.0, zs=[0.79, 0.21])

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(continued from previous page)

d2H_dP2()
Method to calculate and return the second pressure derivative of molar enthalpy of the phase.

𝜕2𝐻
=0
𝜕𝑃 2
Returns
d2H_dP2 [float] Second pressure derivative of molar enthalpy, [J/(mol*Pa^2)]
d2H_dT2()
Method to calculate and return the first temperature derivative of molar heat capacity of the phase.

∑︁ 𝜕𝐶𝑝,𝑖 𝑖𝑔
𝜕𝐶𝑝
= 𝑧𝑖
𝜕𝑇 𝑖
𝜕𝑇

Returns
d2H_dT2 [float] Second temperature derivative of enthalpy, [J/(mol*K^2)]
d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the phase.

𝜕2𝑃
=0
𝜕𝑇 2
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the phase.

𝜕2𝑃 −𝑃 2
=
𝜕𝑉 𝜕𝑇 𝑅𝑇 2
Returns
d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the phase.

𝜕2𝑃 2𝑃 3
2
= 2 2
𝜕𝑉 𝑅 𝑇
Returns
d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]
d2S_dP2()
Method to calculate and return the second pressure derivative of molar entropy of the phase.

𝜕2𝑆 𝑅
= 2
𝜕𝑃 2 𝑃
Returns
d2S_dP2 [float] Second pressure derivative of molar entropy, [J/(mol*K*Pa^2)]

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dH_dP()
Method to calculate and return the first pressure derivative of molar enthalpy of the phase.
𝜕𝐻
=0
𝜕𝑃
Returns
dH_dP [float] First pressure derivative of molar enthalpy, [J/(mol*Pa)]
dH_dP_V()
Method to calculate and return the pressure derivative of molar enthalpy at constant volume of the phase.
(︂ )︂ (︂ )︂
𝜕𝐻 𝜕𝑇
= 𝐶𝑝
𝜕𝑃 𝑉 𝜕𝑃 𝑉
Returns
dH_dP_V [float] First pressure derivative of molar enthalpy at constant volume, [J/(mol*Pa)]
dH_dT_V()
Method to calculate and return the molar heat capacity of the phase.
∑︁ 𝑖𝑔
𝐶𝑝 = 𝑧𝑖 𝐶𝑝,𝑖
𝑖

Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
dH_dV_P()
Method to calculate and return the volume derivative of molar enthalpy at constant pressure of the phase.
(︂ )︂ (︂ )︂
𝜕𝐻 𝜕𝑇
= 𝐶𝑝
𝜕𝑉 𝑃 𝜕𝑉 𝑃
Returns
dH_dV_T [float] First pressure derivative of molar enthalpy at constant volume, [J/(m^3)]
dH_dV_T()
Method to calculate and return the volume derivative of molar enthalpy at constant temperature of the phase.
(︂ )︂
𝜕𝐻
=0
𝜕𝑉 𝑇
Returns
dH_dV_T [float] First pressure derivative of molar enthalpy at constant volume, [J/(m^3)]
dP_dT()
Method to calculate and return the first temperature derivative of pressure of the phase.
𝜕𝑃 𝑃
=
𝜕𝑇 𝑇
Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]
dP_dV()
Method to calculate and return the first volume derivative of pressure of the phase.

𝜕𝑃 −𝑃 2
=
𝜕𝑉 𝑅𝑇

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Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dS_dP()
Method to calculate and return the first pressure derivative of molar entropy of the phase.
𝜕𝑆 𝑅
=−
𝜕𝑃 𝑃
Returns
dS_dP [float] First pressure derivative of molar entropy, [J/(mol*K*Pa)]
dS_dP_V()
Method to calculate and return the first pressure derivative of molar entropy at constant volume of the phase.
(︂ )︂
𝜕𝑆 −𝑅 𝐶𝑝 𝜕𝑇
= +
𝜕𝑃 𝑉 𝑃 𝑇 𝜕𝑃

Returns
dS_dP_V [float] First pressure derivative of molar entropy at constant volume,
[J/(mol*K*Pa)]
dS_dT()
Method to calculate and return the first temperature derivative of molar entropy of the phase.
𝜕𝑆 𝐶𝑝
=
𝜕𝑇 𝑇
Returns
dS_dT [float] First temperature derivative of molar entropy, [J/(mol*K^2)]
dS_dT_V()
Method to calculate and return the first temperature derivative of molar entropy at constant volume of the
phase.
(︂ )︂
𝜕𝑆 𝐶𝑝 𝑅 𝜕𝑃
= −
𝜕𝑇 𝑉 𝑇 𝑃 𝜕𝑇

Returns
dS_dT_V [float] First temperature derivative of molar entropy at constant volume,
[J/(mol*K^2)]
dlnphis_dP()
Method to calculate and return the pressure derivative of the log of fugacity coefficients of each component
in the phase.
𝜕 ln 𝜑𝑖
=0
𝜕𝑃
Returns
dlnphis_dP [list[float]] Log fugacity coefficients, [1/Pa]
dlnphis_dT()
Method to calculate and return the temperature derivative of the log of fugacity coefficients of each com-
ponent in the phase.
𝜕 ln 𝜑𝑖
=0
𝜕𝑇

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Returns
dlnphis_dT [list[float]] Log fugacity coefficients, [1/K]
dphis_dP()
Method to calculate and return the pressure derivative of fugacity coefficients of each component in the
phase.
𝜕𝜑𝑖
=0
𝜕𝑃
Returns
dphis_dP [list[float]] Pressure derivative of fugacity fugacity coefficients, [1/Pa]
dphis_dT()
Method to calculate and return the temperature derivative of fugacity coefficients of each component in the
phase.
𝜕𝜑𝑖
=0
𝜕𝑇
Returns
dphis_dT [list[float]] Temperature derivative of fugacity fugacity coefficients, [1/K]
fugacities()
Method to calculate and return the fugacities of each component in the phase.
fugacitiy𝑖 = 𝑧𝑖 𝑃
Returns
fugacities [list[float]] Fugacities, [Pa]

Examples

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13,␣

˓→R*1.57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12,␣

˓→R*-6e-09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21],␣

˓→HeatCapacityGases=HeatCapacityGases)

>>> phase.fugacities()
[79000.0, 21000.0]

lnphis()
Method to calculate and return the log of fugacity coefficients of each component in the phase.
ln 𝜑𝑖 = 0.0
Returns
lnphis [list[float]] Log fugacity coefficients, [-]
phis()
Method to calculate and return the fugacity coefficients of each component in the phase.
𝜑𝑖 = 1
Returns
phis [list[float]] Fugacity fugacity coefficients, [-]

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7.22.3 Cubic Equations of State

Gas Phases

class thermo.phases.CEOSGas(eos_class, eos_kwargs, HeatCapacityGases=None, Hfs=None, Gfs=None,

Sfs=None, T=None, P=None, zs=None)
Bases: thermo.phases.ceos.CEOSPhase
Class for representing a cubic equation of state gas phase as a phase object. All departure properties are actually
calculated by the code in thermo.eos and thermo.eos_mix.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = − 2
𝑉 − 𝑏 𝑉 + 𝛿𝑉 + 𝜖
Parameters
eos_class [thermo.eos_mix.GCEOSMIX] EOS class, [-]
eos_kwargs [dict] Parameters to be passed to the created EOS, [-]
HeatCapacityGases [list[HeatCapacityGas]] Objects proiding pure-component heat capacity
correlations, [-]
Hfs [list[float]] Molar ideal-gas standard heats of formation at 298.15 K and 1 atm, [J/mol]
Gfs [list[float]] Molar ideal-gas standard Gibbs energies of formation at 298.15 K and 1 atm,
[J/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
zs [list[float], optional] Mole fractions of each component, [-]

Examples

T-P initialization for oxygen and nitrogen with the PR EOS, using Poling’s polynomial heat capacities:

>>> from thermo import HeatCapacityGas, PRMIX, CEOSGas

>>> eos_kwargs = dict(Tcs=[154.58, 126.2], Pcs=[5042945.25, 3394387.5], omegas=[0.
˓→021, 0.04], kijs=[[0.0, -0.0159], [-0.0159, 0.0]])

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13, R*1.

˓→57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12, R*-6e-

˓→09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = CEOSGas(eos_class=PRMIX, eos_kwargs=eos_kwargs, T=300, P=1e5, zs=[.79, .

˓→21], HeatCapacityGases=HeatCapacityGases)

>>> phase.Cp()
29.2285050

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Methods

Cp() Method to calculate and return the constant-pressure

heat capacity of the phase.
Cv() Method to calculate and return the constant-volume
heat capacity Cv of the phase.
H() Method to calculate and return the enthalpy of the
phase.
S() Method to calculate and return the entropy of the
phase.
V_iter([force]) Method to calculate and return the volume of the
phase in a way suitable for a TV resolution to con-
verge on the same pressure.
d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the phase.
d2P_dTdV() Method to calculate and return the second derivative
of pressure with respect to temperature and volume
of the phase.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the phase.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the phase.
dP_dV() Method to calculate and return the first volume
derivative of pressure of the phase.
dS_dT_V() Method to calculate and return the first temperature
derivative of molar entropy at constant volume of the
phase.
dlnphis_dP() Method to calculate and return the first pressure
derivative of the log of fugacity coefficients of each
component in the phase.
dlnphis_dT() Method to calculate and return the first temperature
derivative of the log of fugacity coefficients of each
component in the phase.
lnphis() Method to calculate and return the log of fugacity co-
efficients of each component in the phase.
to_TP_zs(T, P, zs[, other_eos]) Method to create a new Phase object with the same
constants as the existing Phase but at a different T and
P.

Cp()
Method to calculate and return the constant-pressure heat capacity of the phase.
Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
Cv()
Method to calculate and return the constant-volume heat capacity Cv of the phase.
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑣 = 𝑇 / + 𝐶𝑝
𝜕𝑇 𝑉 𝜕𝑉 𝑇

Returns
Cv [float] Constant volume molar heat capacity, [J/(mol*K)]

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H()
Method to calculate and return the enthalpy of the phase. The reference state for most subclasses is an
ideal-gas enthalpy of zero at 298.15 K and 101325 Pa.
Returns
H [float] Molar enthalpy, [J/(mol)]
S()
Method to calculate and return the entropy of the phase. The reference state for most subclasses is an
ideal-gas entropy of zero at 298.15 K and 101325 Pa.
Returns
S [float] Molar entropy, [J/(mol*K)]
V_iter(force=False)
Method to calculate and return the volume of the phase in a way suitable for a TV resolution to converge
on the same pressure. This often means the return value of this method is an mpmath mpf. This dummy
method simply returns the implemented V method.
Returns
V [float or mpf] Molar volume, [m^3/mol]
__repr__()
Method to create a string representation of the phase object, with the goal of making it easy to obtain
standalone code which reproduces the current state of the phase. This is extremely helpful in creating new
test cases.
Returns
recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]
d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the phase.
2
𝜕2𝑃 𝑎 𝑑 𝛼(𝑇 )
(︂ )︂
2
= − 2 𝑑𝑇
𝜕𝑇 2 𝑉 𝑉 +𝑉𝛿+𝜖
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the phase.

𝜕2𝑃 𝑎 (2𝑉 + 𝛿) 𝑑𝛼(𝑇 )

(︂ )︂
𝑅 𝑑𝑇
=− 2 + 2
𝜕𝑇 𝜕𝑉 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)
Returns
d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the phase.
(︃ )︃
(︂ 2 )︂ 2
𝜕 𝑃 𝑅𝑇 𝑎 (2𝑉 + 𝛿) 𝛼(𝑇 ) 𝑎𝛼(𝑇 )
𝜕𝑉 2 𝑇
=2 3 − 3 + 2
(𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖) (𝑉 2 + 𝑉 𝛿 + 𝜖)

Returns

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d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]

dP_dT()
Method to calculate and return the first temperature derivative of pressure of the phase.

𝑎 𝑑𝛼(𝑇 )
(︂ )︂
𝜕𝑃 𝑅
= − 2 𝑑𝑇
𝜕𝑇 𝑉 𝑉 −𝑏 𝑉 +𝑉𝛿+𝜖

Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]
dP_dV()
Method to calculate and return the first volume derivative of pressure of the phase.
(︂ )︂
𝜕𝑃 𝑅𝑇 𝑎 (−2𝑉 − 𝛿) 𝛼(𝑇 )
=− 2 − 2
𝜕𝑉 𝑇 (𝑉 − 𝑏) (𝑉 2 + 𝑉 𝛿 + 𝜖)

Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dS_dT_V()
Method to calculate and return the first temperature derivative of molar entropy at constant volume of the
phase.

𝐶𝑝𝑖𝑔
(︂ )︂ (︂ )︂
𝜕𝑆 𝑅 𝜕𝑃 𝜕𝑆𝑑𝑒𝑝
= − +
𝜕𝑇 𝑉 𝑇 𝑃 𝜕𝑇 𝜕𝑇 𝑉

Returns
dS_dT_V [float] First temperature derivative of molar entropy at constant volume,
[J/(mol*K^2)]
dlnphis_dP()
Method to calculate and return the first pressure derivative of the log of fugacity coefficients of each com-
ponent in the phase. The calculation is performed by thermo.eos_mix.GCEOSMIX.dlnphis_dP or a
simpler formula in the case of most specific models.
Returns
dlnphis_dP [list[float]] First pressure derivative of log fugacity coefficients, [1/Pa]
dlnphis_dT()
Method to calculate and return the first temperature derivative of the log of fugacity coefficients of each
component in the phase. The calculation is performed by thermo.eos_mix.GCEOSMIX.dlnphis_dT or
a simpler formula in the case of most specific models.
Returns
dlnphis_dT [list[float]] First temperature derivative of log fugacity coefficients, [1/K]
lnphis()
Method to calculate and return the log of fugacity coefficients of each component in the phase. The calcu-
lation is performed by thermo.eos_mix.GCEOSMIX.fugacity_coefficients or a simpler formula in
the case of most specific models.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]

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to_TP_zs(T, P, zs, other_eos=None)

Method to create a new Phase object with the same constants as the existing Phase but at a different T and
P. This method has a special parameter other_eos.
This is added to allow a gas-type phase to be created from a liquid-type phase at the same conditions (and
vice-versa), as GCEOSMIX objects were designed to have vapor and liquid properties in the same phase.
This argument is mostly for internal use.
Parameters
zs [list[float]] Molar composition of the new phase, [-]
T [float] Temperature of the new phase, [K]
P [float] Pressure of the new phase, [Pa]
other_eos [obj:GCEOSMIX <thermo.eos_mix.GCEOSMIX> object] Other equation of state
object at the same conditions, [-]
Returns
new_phase [Phase] New phase at the specified conditions, [-]

Notes

This method is marginally faster than Phase.to as it does not need to check what the inputs are.

Examples

>>> from thermo.eos_mix import PRMIX

>>> eos_kwargs = dict(Tcs=[305.32, 369.83], Pcs=[4872000.0, 4248000.0],␣
˓→omegas=[0.098, 0.152])

>>> gas = CEOSGas(PRMIX, T=300.0, P=1e6, zs=[.2, .8], eos_kwargs=eos_kwargs)

>>> liquid = CEOSLiquid(PRMIX, T=500.0, P=1e7, zs=[.3, .7], eos_kwargs=eos_
˓→kwargs)

>>> new_liq = liquid.to_TP_zs(T=gas.T, P=gas.P, zs=gas.zs, other_eos=gas.eos_

˓→mix)

>>> new_liq
CEOSLiquid(eos_class=PRMIX, eos_kwargs={"Tcs": [305.32, 369.83], "Pcs":␣
˓→[4872000.0, 4248000.0], "omegas": [0.098, 0.152]}, HeatCapacityGases=[],␣

˓→T=300.0, P=1000000.0, zs=[0.2, 0.8])

>>> new_liq.eos_mix is gas.eos_mix

True

Liquid Phases

class thermo.phases.CEOSLiquid(eos_class, eos_kwargs, HeatCapacityGases=None, Hfs=None, Gfs=None,

Sfs=None, T=None, P=None, zs=None)
Bases: thermo.phases.ceos.CEOSPhase
Class for representing a cubic equation of state gas phase as a phase object. All departure properties are actually
calculated by the code in thermo.eos and thermo.eos_mix.

𝑅𝑇 𝑎𝛼(𝑇 )
𝑃 = −
𝑉 − 𝑏 𝑉 2 + 𝛿𝑉 + 𝜖

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Parameters
eos_class [thermo.eos_mix.GCEOSMIX] EOS class, [-]
eos_kwargs [dict] Parameters to be passed to the created EOS, [-]
HeatCapacityGases [list[HeatCapacityGas]] Objects proiding pure-component heat capacity
correlations, [-]
Hfs [list[float]] Molar ideal-gas standard heats of formation at 298.15 K and 1 atm, [J/mol]
Gfs [list[float]] Molar ideal-gas standard Gibbs energies of formation at 298.15 K and 1 atm,
[J/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
zs [list[float], optional] Mole fractions of each component, [-]

Examples

T-P initialization for oxygen and nitrogen with the PR EOS, using Poling’s polynomial heat capacities:

>>> from thermo import HeatCapacityGas, PRMIX, CEOSGas

>>> eos_kwargs = dict(Tcs=[154.58, 126.2], Pcs=[5042945.25, 3394387.5], omegas=[0.
˓→021, 0.04], kijs=[[0.0, -0.0159], [-0.0159, 0.0]])

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13, R*1.

˓→57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12, R*-6e-

˓→09, R*6.58e-06, R*-0.001794, R*3.63]))]

>>> phase = CEOSGas(eos_class=PRMIX, eos_kwargs=eos_kwargs, T=300, P=1e5, zs=[.79, .

˓→21], HeatCapacityGases=HeatCapacityGases)

>>> phase.Cp()
29.2285050

7.22.4 Virial Equations of State

Gas Phase Object

class thermo.phases.VirialGas(model, HeatCapacityGases=None, Hfs=None, Gfs=None, T=None, P=None,

zs=None, cross_B_model='theory', cross_C_model='Orentlicher-Prausnitz')
Bases: thermo.phases.phase.IdealGasDeparturePhase
Class for representing a real gas defined by the virial equation of state (density form), as a phase object. The
equation includes the B and C coefficients but not further coefficients as they cannot be accurately estimated.
Only limited experimental data for third virial coefficients is available.
This model is generic, and allows any source of virial coefficients to be plugged it, so long as it provides the right
methods. See VirialCSP.
𝑃𝑉 𝐵 𝐶
𝑍= =1+ + 2
𝑅𝑇 𝑉 𝑉
Parameters
model [object] Object which provides pure component and interaction second and third virial
coefficients; VirialCSP, [-]

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HeatCapacityGases [list[HeatCapacityGas]] Objects proiding pure-component heat capacity

correlations, [-]
Hfs [list[float]] Molar ideal-gas standard heats of formation at 298.15 K and 1 atm, [J/mol]
Gfs [list[float]] Molar ideal-gas standard Gibbs energies of formation at 298.15 K and 1 atm,
[J/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
zs [list[float], optional] Mole fractions of each component, [-]
cross_B_model [str, optional] The method used to combine the pure and/or interaction second
B virial coefficients into a single B coefficient.
• ‘linear’: 𝐵 = 𝑖 𝑦𝑖 𝐵𝑖
∑︀

• ‘theory’: :math:` B = sum_i sum_j y_i y_j B(T)`

cross_C_model [str, optional] The method used to combine the pure and/or interaction third C
virial coefficients into a single C coefficient.
• ‘linear’: 𝐶 = 𝑖 𝑦𝑖 𝐶𝑖 ; this is considerably faster
∑︀

1/3
• ‘Orentlicher-Prausnitz’: 𝐶 = 𝑖 𝑗 𝑘 𝑦𝑖 𝑦𝑗 𝑦𝑘 𝐶𝑖𝑗𝑘 (𝑇 ) where 𝐶𝑖𝑗𝑘 = (𝐶𝑖𝑗 𝐶𝑗𝑘 𝐶𝑖𝑘 )
∑︀ ∑︀ ∑︀

Examples

T-P initialization for nitrogen, oxygen, and argon, using Poling’s polynomial heat capacities:
>>> Tcs=[126.2, 154.58, 150.8]
>>> Pcs=[3394387.5, 5042945.25, 4873732.5]
>>> Vcs=[8.95e-05, 7.34e-05, 7.49e-05]
>>> omegas=[0.04, 0.021, -0.004]
>>> model = VirialCSP(Tcs=Tcs, Pcs=Pcs, Vcs=Vcs, omegas=omegas, B_model='VIRIAL_B_
˓→PITZER_CURL', cross_B_model='Tarakad-Danner', C_model='VIRIAL_C_ORBEY_VERA')

>>> HeatCapacityGases = [HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*1.79e-12, R*-6e-

˓→09, R*6.58e-06, R*-0.001794, R*3.63])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [R*-9.9e-13, R*1.

˓→57e-09, R*7e-08, R*-0.000261, R*3.539])),

... HeatCapacityGas(poly_fit=(50.0, 1000.0, [0,0,0,0, R*2.5]))]

>>> phase = VirialGas(model=model, T=300, P=1e5, zs=[.78, .21, .01],␣
˓→HeatCapacityGases=HeatCapacityGases, cross_B_model='theory', cross_C_model=

˓→'Orentlicher-Prausnitz')

>>> phase.V(), phase.isothermal_compressibility(), phase.speed_of_sound()

(0.02493687, 1.00025907e-05, 59.081947)
>>> phase
VirialGas(model=VirialCSP(Tcs=[126.2, 154.58, 150.8], Pcs=[3394387.5, 5042945.25,␣
˓→4873732.5], Vcs=[8.95e-05, 7.34e-05, 7.49e-05], omegas=[0.04, 0.021, -0.004], B_

˓→model='VIRIAL_B_PITZER_CURL', cross_B_model='Tarakad-Danner', C_model='VIRIAL_C_

˓→ORBEY_VERA', T=300), HeatCapacityGases=[HeatCapacityGas(extrapolation="linear",␣

˓→method="POLY_FIT", poly_fit=(50.0, 1000.0, [1.48828880864943e-11, -4.

˓→9886775708919434e-08, 5.4709164027448316e-05, -0.014916145936966912, 30.

˓→18149930389626])), HeatCapacityGas(extrapolation="linear", method="POLY_FIT",␣

˓→poly_fit=(50.0, 1000.0, [-8.231317991971707e-12, 1.3053706310500586e-08, 5.

˓→820123832707268e-07, -0.0021700747433379955, 29.424883205644317])),␣

˓→HeatCapacityGas(extrapolation="linear", method="POLY_FIT", poly_fit=(50.0, 1000.0,

(continues on next page)
˓→ [0, 0, 0, 0, 20.7861565453831]))], cross_B_model='theory', cross_C_model=

˓→'Orentlicher-Prausnitz', T=300, P=100000.0, zs=[0.78, 0.21, 0.01])

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(continued from previous page)

Methods

B() Method to calculate and return the B second virial

coefficient.
C() Method to calculate and return the C third virial co-
efficient.
H_dep() Method to calculate and return the molar departure
enthalpy.
S_dep() Method to calculate and return the molar departure
entropy.
V() Method to calculate and return the molar volume.
d2B_dT2() Method to calculate and return the second tempera-
ture derivative of the B second virial coefficient.
d2B_dTdzs() Method to calculate and return the temperature
derivative of the first mole fraction derivatives of the
B second virial coefficient.
d2B_dzizjs() Method to calculate and return the second mole frac-
tion derivatives of the B second virial coefficient.
d2C_dT2() Method to calculate and return the second tempera-
ture derivative of the C third virial coefficient.
d2C_dTdzs() Method to calculate and return the first temperature
derivative of the first mole fraction derivatives of the
C third virial coefficient.
d2C_dzizjs() Method to calculate and return the second mole frac-
tion derivatives of the C third virial coefficient.
d2P_dT2() Method to calculate and return the second derivative
of pressure with respect to temperature.
d2P_dTdV() Method to calculate and return the second derivative
of pressure with respect to volume and temperature.
d2P_dV2() Method to calculate and return the second derivative
of pressure with respect to volume.
d2V_dzizjs() Method to calculate and return the second mole frac-
tion derivatives of the molar volume.
d3B_dT3() Method to calculate and return the third temperature
derivative of the B second virial coefficient.
d3C_dT3() Method to calculate and return the third temperature
derivative of the C third virial coefficient.
dB_dT() Method to calculate and return the first temperature
derivative of the B second virial coefficient.
dB_dzs() Method to calculate and return the first mole fraction
derivatives of the B second virial coefficient.
dC_dT() Method to calculate and return the first temperature
derivative of the C third virial coefficient.
dC_dzs() Method to calculate and return the first mole fraction
derivatives of the C third virial coefficient.
dG_dep_dzs() Method to calculate and return the first mole fraction
derivatives of the departure Gibbs energy.
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Table 83 – continued from previous page

dH_dep_dT() Method to calculate and return the first temperature
derivative of molar departure enthalpy.
dP_dT() Method to calculate and return the first derivative of
pressure with respect to temperature.
dP_dV() Method to calculate and return the first derivative of
pressure with respect to volume.
dS_dep_dT() Method to calculate and return the first temperature
derivative of molar departure entropy.
dV_dzs() Method to calculate and return the first mole fraction
derivatives of the molar volume.
lnphis() Method to calculate and return the log fugacity coef-
ficients of the phase.

B()
Method to calculate and return the B second virial coefficient.
Returns
B [float] Second molar virial coefficient [m^3/mol]
C()
Method to calculate and return the C third virial coefficient.
Returns
C [float] Third molar virial coefficient [m^6/mol^2]
H_dep()
Method to calculate and return the molar departure enthalpy.
𝑑 𝑑
(︀ )︀
𝑅𝑇 2 2𝑉 𝑑𝑇 𝑉 2 + 𝑉 𝐵(𝑇 ) + 𝐶(𝑇 )
(︂ )︂
𝐵(𝑇 ) + 𝑑𝑇 𝐶(𝑇 )
𝐻𝑑𝑒𝑝 = − 𝑅𝑇 −1 +
2𝑉 2 𝑉2

Returns
H_dep [float] Departure enthalpy [J/mol]
S_dep()
Method to calculate and return the molar departure entropy.
(︁ (︁ 2 )︁ )︁
𝑑
𝐶(𝑇 ) + 2𝑉 2 ln 𝑉 +𝑉 𝐵(𝑇 )+𝐶(𝑇 ) (︀ 𝑑 )︀
𝑅 −𝑇 𝑑𝑇 𝑉 2 − 2𝑉 𝑇 𝑑𝑇 𝐵(𝑇 ) + 𝐵(𝑇 ) − 𝐶(𝑇 )
𝑆𝑑𝑒𝑝 =
2𝑉 2
Returns
S_dep [float] Departure enthalpy [J/(mol*K)]
V()
Method to calculate and return the molar volume.
Returns
V [float] Molar volume [m^3/mol]
__repr__()
Method to create a string representation of the phase object, with the goal of making it easy to obtain
standalone code which reproduces the current state of the phase. This is extremely helpful in creating new
test cases.
Returns

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recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]
d2B_dT2()
Method to calculate and return the second temperature derivative of the B second virial coefficient.
Returns
d2B_dT2 [float] Second temperature derivative of second molar virial coefficient
[m^3/(mol*K^2)]
d2B_dTdzs()
Method to calculate and return the temperature derivative of the first mole fraction derivatives of the B
second virial coefficient.
Returns
d2B_dTdzs [list[float]] First temperature derivative of first mole fraction derivatives of sec-
ond molar virial coefficient [m^3/(mol*K)]
d2B_dzizjs()
Method to calculate and return the second mole fraction derivatives of the B second virial coefficient.
Returns
d2B_dzizjs [list[list[float]]] Second mole fraction derivatives of second molar virial coeffi-
cient [m^3/(mol)]
d2C_dT2()
Method to calculate and return the second temperature derivative of the C third virial coefficient.
Returns
d2C_dT2 [float] Second temperature derivative of third molar virial coefficient
[m^6/(mol^2*K^2)]
d2C_dTdzs()
Method to calculate and return the first temperature derivative of the first mole fraction derivatives of the
C third virial coefficient.
Returns
d2C_dTdzs [list[float]] First temperature derivative of the first mole fraction derivatives of
third molar virial coefficient [m^6/(mol^2*K)]
d2C_dzizjs()
Method to calculate and return the second mole fraction derivatives of the C third virial coefficient.
Returns
d2C_dzizjs [list[list[float]]] Second mole fraction derivatives of third molar virial coefficient
[m^6/(mol^2)]
d2P_dT2()
Method to calculate and return the second derivative of pressure with respect to temperature.
(︁ (︁ )︁ )︁
𝑑2 𝑑2 𝑑 𝑑
(︂ 2 )︂
𝜕 𝑃 𝑅 𝑇 𝑉 𝑑𝑇 2 𝐵(𝑇 ) + 𝑑𝑇 2 𝐶(𝑇 ) + 2𝑉 𝑑𝑇 𝐵(𝑇 ) + 2 𝑑𝑇 𝐶(𝑇 )
=
𝜕𝑇 2 𝑉 𝑉3

Returns
d2P_dT2 [float] Second derivative of pressure with respect to temperature at constant vol-
ume [Pa/K^2]

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d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to volume and temperature.
𝑑 𝑑
(︀ )︀
𝐶(𝑇 ) + 𝑉 2 + 2𝑉 𝐵(𝑇 ) + 3𝐶(𝑇 )
(︂ 2 )︂
𝜕 𝑃 𝑅 2𝑇 𝑉 𝑑𝑇 𝐵(𝑇 ) + 3𝑇 𝑑𝑇
=−
𝜕𝑉 𝜕𝑇 𝑇 𝑉4

Returns
d2P_dTdV [float] Second derivative of pressure with respect to volume at and temperature
[Pa*mol/(m^3*K)]
d2P_dV2()
Method to calculate and return the second derivative of pressure with respect to volume.
(︀ )︀
2𝑅𝑇 𝑉 2 + 3𝑉 𝐵(𝑇 ) + 6𝐶(𝑇 )
(︂ 2 )︂
𝜕 𝑃
=
𝜕𝑉 2 𝑇 𝑉5

Returns
d2P_dV2 [float] Second derivative of pressure with respect to volume at constant tempera-
ture [Pa*mol^2/(m^6)]
d2V_dzizjs()
Method to calculate and return the second mole fraction derivatives of the molar volume. See chemicals.
virial.d2V_dzizjs_virial for further details.
Returns
d2V_dzizjs [list[float]] Second mole fraction derivatives of molar volume [m^3/mol]
d3B_dT3()
Method to calculate and return the third temperature derivative of the B second virial coefficient.
Returns
d3B_dT3 [float] Third temperature derivative of second molar virial coefficient
[m^3/(mol*K^3)]
d3C_dT3()
Method to calculate and return the third temperature derivative of the C third virial coefficient.
Returns
d3C_dT3 [float] Second temperature derivative of third molar virial coefficient
[m^6/(mol^2*K^3)]
dB_dT()
Method to calculate and return the first temperature derivative of the B second virial coefficient.
Returns
dB_dT [float] First temperature derivative of second molar virial coefficient [m^3/(mol*K)]
dB_dzs()
Method to calculate and return the first mole fraction derivatives of the B second virial coefficient.
Returns
dB_dzs [list[float]] First mole fraction derivatives of second molar virial coefficient
[m^3/(mol)]
dC_dT()
Method to calculate and return the first temperature derivative of the C third virial coefficient.
Returns

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dC_dT [float] First temperature derivative of third molar virial coefficient [m^6/(mol^2*K)]
dC_dzs()
Method to calculate and return the first mole fraction derivatives of the C third virial coefficient.
Returns
dC_dzs [list[float]] First mole fraction derivatives of third molar virial coefficient
[m^6/(mol^2)]
dG_dep_dzs()
Method to calculate and return the first mole fraction derivatives of the departure Gibbs energy.
Returns
dG_dep_dzs [list[float]] First mole fraction derivatives of departure Gibbs energy [J/mol]
dH_dep_dT()
Method to calculate and return the first temperature derivative of molar departure enthalpy.
(︁ )︁
𝑑2 2 𝑑2 𝑑
𝜕𝐻𝑑𝑒𝑝 𝑅 2𝑇 2 𝑉 𝑑𝑇 2 𝐵(𝑇 ) + 𝑇 𝑑𝑇 2 𝐶(𝑇 ) + 2𝑇 𝑉 𝑑𝑇 𝐵(𝑇 ) − 2𝑉 𝐵(𝑇 ) − 2𝐶(𝑇 )
=
𝜕𝑇 2𝑉 2
Returns
dH_dep_dT [float] First temperature derivative of departure enthalpy [J/(mol*K)]
dP_dT()
Method to calculate and return the first derivative of pressure with respect to temperature.
(︀ (︀ 𝑑 𝑑
)︀ )︀
𝐶(𝑇 ) + 𝑉 2 + 𝑉 𝐵(𝑇 ) + 𝐶(𝑇 )
(︂ )︂
𝜕𝑃 𝑅 𝑇 𝑉 𝑑𝑇 𝐵(𝑇 ) + 𝑑𝑇
=
𝜕𝑇 𝑉 𝑉3

Returns
dP_dT [float] First derivative of pressure with respect to temperature at constant volume
[Pa/K]
dP_dV()
Method to calculate and return the first derivative of pressure with respect to volume.
(︀ )︀
𝑅𝑇 𝑉 2 + 2𝑉 𝐵(𝑇 ) + 3𝐶(𝑇 )
(︂ )︂
𝜕𝑃
=−
𝜕𝑉 𝑇 𝑉4

Returns
dP_dV [float] First derivative of pressure with respect to volume at constant temperature
[Pa*mol/(m^3)]
dS_dep_dT()
Method to calculate and return the first temperature derivative of molar departure entropy.
(︁ )︀ (︁ 𝑑2 (︁ )︁
𝑑2
2
(︀ 𝑑 𝑑
)︀ (︀ 2 𝑑
𝜕𝑆𝑑𝑒𝑝 𝑅 2𝑉 𝑉 𝑑𝑇 𝐵(𝑇 ) + 𝑑𝑇 𝐶(𝑇 ) − 𝑉 + 𝑉 𝐵(𝑇 ) + 𝐶(𝑇 ) 𝑇 𝑑𝑇 2 𝐶(𝑇 ) + 2𝑉 𝑇 𝑑𝑇 2 𝐵(𝑇 ) + 2 𝑑𝑇 𝐵(𝑇 ) +2
= 2 2
𝜕𝑇 2𝑉 (𝑉 + 𝑉 𝐵(𝑇 ) + 𝐶(𝑇 ))

Returns
dS_dep_dT [float] First temperature derivative of departure enthalpy [J/(mol*K^2)]
dV_dzs()
Method to calculate and return the first mole fraction derivatives of the molar volume. See chemicals.
virial.dV_dzs_virial for further details.

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Returns
dV_dzs [list[float]] First mole fraction derivatives of molar volume [m^3/mol]
lnphis()
Method to calculate and return the log fugacity coefficients of the phase.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]

Corresponding States Virial Model

class thermo.phases.VirialCSP(Tcs, Pcs, Vcs, omegas, B_model='VIRIAL_B_XIANG',

cross_B_model='Tarakad-Danner', cross_B_model_kijs=None,
C_model='VIRIAL_C_XIANG', B_model_Meng_as=None,
B_model_Tsonopoulos_extended_as=None,
B_model_Tsonopoulos_extended_bs=None, T=None)
Bases: object
Class for calculating the B virial coefficients of pure components and their B interaction matrix, and the C virial
coefficients of pure components and their mixtures. It is configurable which corresponding states model is used.
Either the B or C model can be disabled; if both are off, this will revert to the ideal-gas equation of state.
Parameters
Tcs [list[float]] Critical temperatures of all components, [K]
Pcs [list[float]] Critical pressures of all components, [Pa]
Vcs [list[float]] Critical volumes of all components, [m^3/mol]
omegas [list[float]] Acentric factors of all components, [-]
B_model [str, optional] The model used to calculate the B pure component and interaction virial
coefficients, [-]
• VIRIAL_B_ZERO: The B virial coefficient is always zero
• VIRIAL_B_PITZER_CURL The model of [2], chemicals.virial.
BVirial_Pitzer_Curl
• VIRIAL_B_ABBOTT The model of [3], chemicals.virial.BVirial_Abbott
• VIRIAL_B_TSONOPOULOS The model of [4], chemicals.virial.
BVirial_Tsonopoulos
• VIRIAL_B_TSONOPOULOS_EXTENDED The model of [5] and [6], chemicals.
virial.BVirial_Tsonopoulos_extended
• VIRIAL_B_OCONNELL_PRAUSNITZ The model of [1], chemicals.virial.
BVirial_Oconnell_Prausnitz
• VIRIAL_B_XIANG The model of [7], chemicals.virial.BVirial_Xiang
• VIRIAL_B_MENG The model of [8], chemicals.virial.BVirial_Meng
cross_B_model [str, optional] The model used to calculate the B cross virial coefficient
• VIRIAL_CROSS_B_TARAKAD_DANNER : This model uses the mix-
ing rules for estimating interaction critical components according to
the rules chemicals.virial.Tarakad_Danner_virial_CSP_Tcijs,

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chemicals.virial.Tarakad_Danner_virial_CSP_Pcijs, chemicals.
virial.Lee_Kesler_virial_CSP_Vcijs and chemicals.virial.
Tarakad_Danner_virial_CSP_omegaijs; note that this mixing rule has an interaction
parameter for the interaction critical temperature, which defaults to zero and can be
provided. chemicals.virial.Meng_Duan_2005_virial_CSP_kijs or chemicals.
virial.Tarakad_Danner_virial_CSP_kijs are two sample models for estimating
these parameters; additional models are available in the literature and also the value can
be regressed from experimental values.
cross_B_model_kijs [list[list[float]], optional] Cross parameters kijs for
VIRIAL_CROSS_B_TARAKAD_DANNER cross rule; specified or set to zero [-]
C_model [str, optional] The model used to calculate the C pure component and interaction virial
coefficients, [-]
• VIRIAL_C_ZERO: The C virial coefficient is always zero
• VIRIAL_C_ORBEY_VERA The model of [9], chemicals.virial.
CVirial_Orbey_Vera
• VIRIAL_C_XIANG The model of [10], chemicals.virial.CVirial_Liu_Xiang
B_model_Meng_as [list[list[float]], optional] Meng a parameters; this is essentially a cor-
rection for polar behavior, and must be provided for all components as well as their in-
teractions; see chemicals.virial.Meng_virial_a. This is used only for the model
VIRIAL_B_MENG [-]
B_model_Tsonopoulos_extended_as [list[list[float]], optional] Tsonopoulos extended a
parameters; this is essentially a correction for polar behavior, and must be provided
for all components as well as their interactions; see thermo.functional_groups.
BVirial_Tsonopoulos_extended_ab. This is used only for the model
VIRIAL_B_TSONOPOULOS_EXTENDED [-]
B_model_Tsonopoulos_extended_bs [list[list[float]], optional] Meng a parameters;
this is essentially a correction for polar behavior, and must be provided for all
components as well as their interactions; see thermo.functional_groups.
BVirial_Tsonopoulos_extended_ab. This is used only for the model
VIRIAL_B_TSONOPOULOS_EXTENDED [-]
T [float, optional] The specified temperature for the model; the calculations are cached based
only on temperature, use VirialCSP.to to obtain a new object at a different temperature,
[K]

References

[1], [2], [3], [4], [5], [6], [7], [8], [9], [10]

Methods

B_interactions() Method to calculate and return the matrix of inter-

action component virial coefficients at the specified
temperature.
B_pures() Method to calculate and return the pure component
virial coefficients at the specified temperature.
continues on next page

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Table 84 – continued from previous page

C_interactions() Method to calculate and return the matrix of interac-
tion third virial coefficients at the specified tempera-
ture.
C_pures() Method to calculate and return the pure component
third virial coefficients at the specified temperature.
d2B_dT2_interactions() Method to calculate and return the second tempera-
ture derivative of the B virial interaction coefficients
at the specified temperature.
d2B_dT2_pures() Method to calculate and return the second tempera-
ture derivative of pure component virial coefficients
at the specified temperature.
d2C_dT2_interactions() Method to calculate and return the matrix of second
temperature derivatives of interaction third virial co-
efficients at the specified temperature.
d2C_dT2_pures() Method to calculate and return the second tempera-
ture derivative of pure component third virial coeffi-
cients at the specified temperature.
d3B_dT3_interactions() Method to calculate and return the third temperature
derivative of the B virial interaction coefficients at the
specified temperature.
d3B_dT3_pures() Method to calculate and return the third temperature
derivative of pure component virial coefficients at the
specified temperature.
d3C_dT3_interactions() Method to calculate and return the matrix of third
temperature derivatives of interaction third virial co-
efficients at the specified temperature.
d3C_dT3_pures() Method to calculate and return the third temperature
derivative of pure component third virial coefficients
at the specified temperature.
dB_dT_interactions() Method to calculate and return the first temperature
derivative of the B virial interaction coefficients at the
specified temperature.
dB_dT_pures() Method to calculate and return the first temperature
derivative of pure component virial coefficients at the
specified temperature.
dC_dT_interactions() Method to calculate and return the matrix of first tem-
perature derivatives of interaction third virial coeffi-
cients at the specified temperature.
dC_dT_pures() Method to calculate and return the first temperature
derivative of pure component third virial coefficients
at the specified temperature.
to([T]) Method to construct a new object at a new tempera-
ture.

B_interactions()
Method to calculate and return the matrix of interaction component virial coefficients at the specified tem-
perature.
Returns
B_interactions [list[list[float]]] Second B virial coefficients interaction matrix, [m^3/mol]
B_pures()
Method to calculate and return the pure component virial coefficients at the specified temperature.

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Returns
B_pures [list[float]] Second B virial coefficients, [m^3/mol]
C_interactions()
Method to calculate and return the matrix of interaction third virial coefficients at the specified temperature.
Returns
C_interactions [list[list[float]]] Interaction third C virial coefficients, [m^6/mol^2]
C_pures()
Method to calculate and return the pure component third virial coefficients at the specified temperature.
Returns
C_pures [list[float]] Third C virial coefficients, [m^6/mol^2]
__repr__()
Method to create a string representation of the VirialCSP object, with the goal of making it easy to obtain
standalone code which reproduces the current state of the phase. This is extremely helpful in creating new
test cases.
Returns
recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]

Examples

>>> from thermo import VirialCSP

>>> model = VirialCSP(Tcs=[126.2, 154.58, 150.8], Pcs=[3394387.5, 5042945.25,␣
˓→4873732.5], Vcs=[8.95e-05, 7.34e-05, 7.49e-05], omegas=[0.04, 0.021, -0.004],␣

˓→B_model='VIRIAL_B_PITZER_CURL', cross_B_model='Tarakad-Danner', C_model=

˓→'VIRIAL_C_ORBEY_VERA')

>>> model
VirialCSP(Tcs=[126.2, 154.58, 150.8], Pcs=[3394387.5, 5042945.25, 4873732.5],␣
˓→Vcs=[8.95e-05, 7.34e-05, 7.49e-05], omegas=[0.04, 0.021, -0.004], B_model=

˓→'VIRIAL_B_PITZER_CURL', cross_B_model='Tarakad-Danner', C_model='VIRIAL_C_

˓→ORBEY_VERA')

d2B_dT2_interactions()
Method to calculate and return the second temperature derivative of the B virial interaction coefficients at
the specified temperature.
Returns
d2B_dT2_interactions [list[list[float]]] Second temperature derivative of second B virial
interaction coefficients, [m^3/(mol*K^2)]
d2B_dT2_pures()
Method to calculate and return the second temperature derivative of pure component virial coefficients at
the specified temperature.
Returns
d2B_dT2_pures [list[float]] Second temperature derivative of second B virial coefficients,
[m^3/(mol*K^2)]

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d2C_dT2_interactions()
Method to calculate and return the matrix of second temperature derivatives of interaction third virial co-
efficients at the specified temperature.
Returns
d2C_dT2_interactions [list[list[float]]] Interaction second temperature derivatives of third
C virial coefficients, [m^6/(mol^2*K^2)]
d2C_dT2_pures()
Method to calculate and return the second temperature derivative of pure component third virial coefficients
at the specified temperature.
Returns
d2C_dT2_pures [list[float]] Second temperature derivative of third C virial coefficients,
[m^6/(mol^2*K^2)]
d3B_dT3_interactions()
Method to calculate and return the third temperature derivative of the B virial interaction coefficients at the
specified temperature.
Returns
d3B_dT3_interactions [list[list[float]]] Third temperature derivative of second B virial in-
teraction coefficients, [m^3/(mol*K^3)]
d3B_dT3_pures()
Method to calculate and return the third temperature derivative of pure component virial coefficients at the
specified temperature.
Returns
d3B_dT3_pures [list[float]] Third temperature derivative of second B virial coefficients,
[m^3/(mol*K^3)]
d3C_dT3_interactions()
Method to calculate and return the matrix of third temperature derivatives of interaction third virial coeffi-
cients at the specified temperature.
Returns
d3C_dT3_interactions [list[list[float]]] Interaction third temperature derivatives of third C
virial coefficients, [m^6/(mol^2*K^2)]
d3C_dT3_pures()
Method to calculate and return the third temperature derivative of pure component third virial coefficients
at the specified temperature.
Returns
d3C_dT3_pures [list[float]] Third temperature derivative of third C virial coefficients,
[m^6/(mol^2*K^3)]
dB_dT_interactions()
Method to calculate and return the first temperature derivative of the B virial interaction coefficients at the
specified temperature.
Returns
dB_dT_interactions [list[list[float]]] Second temperature derivative of second B virial in-
teraction coefficients, [m^3/(mol*K)]

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dB_dT_pures()
Method to calculate and return the first temperature derivative of pure component virial coefficients at the
specified temperature.
Returns
dB_dT_pures [list[float]] Second temperature derivative of second B virial coefficients,
[m^3/(mol*K)]
dC_dT_interactions()
Method to calculate and return the matrix of first temperature derivatives of interaction third virial coeffi-
cients at the specified temperature.
Returns
dC_dT_interactions [list[list[float]]] Interaction first temperature derivatives of third C
virial coefficients, [m^6/(mol^2*K)]
dC_dT_pures()
Method to calculate and return the first temperature derivative of pure component third virial coefficients
at the specified temperature.
Returns
dC_dT_pures [list[float]] First temperature derivative of third C virial coefficients,
[m^6/(mol^2*K)]
to(T=None)
Method to construct a new object at a new temperature.
Parameters
T [float] Temperature, [K]
Returns
obj [VirialCSP] Object at new temperature, [-]

7.22.5 Activity Based Liquids

class thermo.phases.GibbsExcessLiquid(VaporPressures, VolumeLiquids=None,

HeatCapacityGases=None, GibbsExcessModel=None,
eos_pure_instances=None, EnthalpyVaporizations=None,
HeatCapacityLiquids=None, VolumeSupercriticalLiquids=None,
use_Hvap_caloric=False, use_Poynting=False,
use_phis_sat=False, use_Tait=False, use_eos_volume=False,
Hfs=None, Gfs=None, Sfs=None, henry_components=None,
henry_abcdef=None, henry_as=None, henry_bs=None,
henry_cs=None, henry_ds=None, henry_es=None,
henry_fs=None, henry_mode='solvents_with_parameters',
T=None, P=None, zs=None, Psat_extrpolation='AB',
equilibrium_basis=None, caloric_basis=None)
Bases: thermo.phases.phase.Phase
Phase based on combining Raoult’s law with a GibbsExcess model, optionally including saturation fugacity
coefficient corrections (if the vapor phase is a cubic equation of state) and Poynting correction factors (if more
accuracy is desired).
The equilibrium equation options (controlled by equilibrium_basis) are as follows:
𝛾𝑖 𝑃𝑖𝑠𝑎𝑡
• ‘Psat’: 𝜑𝑖 = 𝑃

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𝛾𝑖 𝑃𝑖𝑠𝑎𝑡 𝜑𝑠𝑎𝑡 Poynting𝑖

• ‘Poynting&PhiSat’: 𝜑𝑖 = 𝑖
𝑃
𝛾𝑖 𝑃𝑖𝑠𝑎𝑡 Poynting𝑖
• ‘Poynting’: 𝜑𝑖 = 𝑃
𝛾𝑖 𝑃𝑖𝑠𝑎𝑡 𝜑𝑠𝑎𝑡
• ‘PhiSat’: 𝜑𝑖 = 𝑃
𝑖

In all cases, the activity coefficient is derived from the GibbsExcess model specified as input; use the
IdealSolution class as an input to set the activity coefficients to one.
The enthalpy H and entropy S (and other caloric properties U, G, A) equation options are similar to the equilib-
rium ones. If the same option is selected for equilibrium_basis and caloric_basis, the phase will be thermody-
namically consistent. This is recommended for many reasons. The full ‘Poynting&PhiSat’ equations for H and
S are as follows; see GibbsExcessLiquid.H and GibbsExcessLiquid.S for all of the other equations:
Poynting
[︃ (︃ 𝜕𝜑 𝜕𝑃sat,𝑖
)︃ ∫︁ ]︃
∑︁ sat,𝑖 𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝑅𝑇 2 𝜕𝑇
+ 𝜕𝑇 + 𝜕𝑇
+ 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖
𝜑 sat,𝑖 𝑃 sat,𝑖 Poynting 𝑇,𝑟𝑒𝑓

Poynting
[︃ (︃ 𝜕𝜑sat,𝑖 𝜕𝑃sat,𝑖
Poynting · 𝜑sat,𝑖
(︂ )︂ (︂ )︂
∑︁ 𝑃 ∑︁
𝜕𝑇 𝜕𝑇 𝜕𝑇
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 𝑇 +𝑇 +𝑇 + ln(𝑃sat,𝑖 ) + ln
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝜑sat,𝑖 𝑃sat,𝑖 Poynting 𝑃
An additional caloric mode is Hvap, which uses enthalpy of vaporization; this mode can never be thermodynam-
ically consistent, but is still widely used.
[︃ ∫︁ 𝑇 ]︃
∑︁
𝐻 = 𝐻excess + 𝑧𝑖 −𝐻𝑣𝑎𝑝,𝑖 + 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖 𝑇,𝑟𝑒𝑓

(︂ )︂ [︃ (︂ (︂ )︂)︂ ∫︁ 𝑇 ]︃
∑︁ 𝑃 ∑︁ 1 𝐻𝑣𝑎𝑝,𝑖 𝐶𝑝,𝑖𝑔,𝑖
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 ln 𝑃sat,𝑖 + ln + − 𝑑𝑇
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝑃 𝑇 𝑇,𝑟𝑒𝑓 𝑇

Warning: Note that above the critical point, there is no definition for what vapor pressure is. The vapor
pressure also tends to reach zero at temperatures in the 4-20 K range. These aspects mean extrapolation in the
supercritical and very low temperature region is critical to ensure
(︀ the equations will still(︀ converge. Extrapo-)︀
lation can be performed using either the equation 𝑃 sat = exp 𝐴 − 𝐵 or sat
= exp 𝐴 + 𝐵
)︀
𝑇 𝑃 𝑇 + 𝐶 · ln 𝑇
by setting Psat_extrpolation to either ‘AB’ or ‘ABC’ respectively. The extremely low temperature region’s
issue is solved by calculating the logarithm of vapor pressures instead of the actual value. While floating
point values in Python (doubles) can reach a minimum value of around 1e-308, if only the logarithm of that
number is computed no issues arise. Both of these features only work when the vapor pressure correlations
are polynomials.

Warning: When using ‘PhiSat’ as an option, note that the factor cannot be calculated when a compound is
supercritical, as there is no longer any vapor-liquid pure-component equilibrium (by definition).

Parameters
VaporPressures [list[thermo.vapor_pressure.VaporPressure]] Objects holding vapor
pressure data and methods, [-]
VolumeLiquids [list[thermo.volume.VolumeLiquid], optional] Objects holding liquid vol-
ume data and methods; required for Poynting factors and volumetric properties, [-]
HeatCapacityGases [list[thermo.heat_capacity.HeatCapacityGas], optional] Objects
proiding pure-component heat capacity correlations; required for caloric properties, [-]

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GibbsExcessModel [GibbsExcess, optional] Configured instance for calculating activity co-

efficients and excess properties; set to IdealSolution if not provided, [-]
eos_pure_instances [list[thermo.eos.GCEOS], optional] Cubic equation of state object in-
stances for each pure component, [-]
EnthalpyVaporizations [list[thermo.phase_change.EnthalpyVaporization], optional]
Objects holding enthalpy of vaporization data and methods; used only with the ‘Hvap’ op-
tional, [-]
HeatCapacityLiquids [list[thermo.heat_capacity.HeatCapacityLiquid], optional] Ob-
jects holding liquid heat capacity data and methods; not used at present, [-]
VolumeSupercriticalLiquids [list[thermo.volume.VolumeLiquid], optional] Objects hold-
ing liquid volume data and methods but that are used for supercritical temperatures on a
per-component basis only; required for Poynting factors and volumetric properties at super-
critical conditions; VolumeLiquids is used if not provided, [-]
Hfs [list[float], optional] Molar ideal-gas standard heats of formation at 298.15 K and 1 atm,
[J/mol]
Gfs [list[float], optional] Molar ideal-gas standard Gibbs energies of formation at 298.15 K and
1 atm, [J/mol]
T [float, optional] Temperature, [K]
P [float, optional] Pressure, [Pa]
zs [list[float], optional] Mole fractions of each component, [-]
equilibrium_basis [str, optional] Which set of equilibrium equations to use when calculating
fugacities and related properties; valid options are ‘Psat’, ‘Poynting&PhiSat’, ‘Poynting’,
‘PhiSat’, [-]
caloric_basis [str, optional] Which set of caloric equations to use when calculating fugaci-
ties and related properties; valid options are ‘Psat’, ‘Poynting&PhiSat’, ‘Poynting’, ‘PhiSat’,
‘Hvap’ [-]
Psat_extrpolation [str, optional] One of ‘AB’ or ‘ABC’; configures extrapolation for vapor pres-
sure, [-]
henry_abcdef [tuple[list[list[float]], 6], optional] Contains the parameters used for henry’s law
constant, [-]
henry_as [list[list[float]], optional] a parameters used in calculating henry’s law constant, [-]
henry_bs [list[list[float]], optional] b parameters used in calculating henry’s law constant, [K]
henry_cs [list[list[float]], optional] c parameters used in calculating henry’s law constant, [-]
henry_ds [list[list[float]], optional] d paraemeters used in calculating henry’s law constant,
[1/K]
henry_es [list[list[float]], optional] e parameters used in calculating henry’s law constant, [K^2]
henry_fs [list[list[float]], optional] f parameters used in calculating henry’s law constant,
[1/K^2]
henry_mode [str] The setting for henry’s law. ‘solvents’ to consider all components set not
to be henry’s law components a solvent (if any parameters are missing this will not make
sense at all); ‘solvents_with_parameters’ to consider only the solvents with parameters (vapor
pressures will be used if a component has no solvents whatsoever)

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use_Hvap_caloric [bool, optional] If True, enthalpy and entropy will be calculated using ideal-
gas heat capacity and the heat of vaporization of the fluid only. This forces enthalpy to be
pressure-independent. This supersedes other options which would otherwise impact these
properties. The molar volume of the fluid has no impact on enthalpy or entropy if this option
is True. This option is not thermodynamically consistent, but is still often an assumption that
is made.

Methods

Cp() Method to calculate and return the constant-pressure

heat capacity of the phase.
H() Method to calculate the enthalpy of the
GibbsExcessLiquid phase.
Poyntings() Method to calculate and return the Poynting pressure
correction factors of the phase, [-].
S() Method to calculate the entropy of the
GibbsExcessLiquid phase.
d2lnHenry_matrix_dT2() Method to calculate and return the second tempera-
ture derivative of the matrix of log Henry's law con-
stants as required by the traditional mixing rule, [-].
dlnHenry_matrix_dT() Method to calculate and return the first temperature
derivative of the matrix of log Henry's law constants
as required by the traditional mixing rule, [-].
gammas() Method to calculate and return the activity coeffi-
cients of the phase, [-].
lnHenry_matrix() Method to calculate and return the matrix of log
Henry's law constants as required by the traditional
mixing rule, [-].
phis_sat() Method to calculate and return the saturation fugacity
coefficient correction factors of the phase, [-].

Cp()
Method to calculate and return the constant-pressure heat capacity of the phase.
Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
H()
Method to calculate the enthalpy of the GibbsExcessLiquid phase. Depending on the settings of the
phase, this can include the effects of activity coefficients gammas, pressure correction terms Poyntings,
and pure component saturation fugacities phis_sat as well as the pure component vapor pressures.
When caloric_basis is ‘Poynting&PhiSat’:
Poynting
[︃ (︃ 𝜕𝜑 𝜕𝑃sat,𝑖
)︃ ∫︁ ]︃
∑︁ sat,𝑖 𝑇
2 𝜕𝑇 𝜕𝑇 𝜕𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝑅𝑇 + + + 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖
𝜑sat,𝑖 𝑃sat,𝑖 Poynting 𝑇,𝑟𝑒𝑓

When caloric_basis is ‘PhiSat’:

[︃ (︃ 𝜕𝜑 𝜕𝑃sat,𝑖
)︃ ]︃
∑︁ sat,𝑖 ∫︁ 𝑇
2 𝜕𝑇 𝜕𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝑅𝑇 + + 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖
𝜑sat,𝑖 𝑃sat,𝑖 𝑇,𝑟𝑒𝑓

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When caloric_basis is ‘Poynting’:

Poynting
[︃ (︃ 𝜕𝑃sat,𝑖
)︃ ]︃
∑︁ ∫︁ 𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝑅𝑇 2 + 𝜕𝑇
+ 𝜕𝑇
+ 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖
𝑃sat,𝑖 Poynting 𝑇,𝑟𝑒𝑓

When caloric_basis is ‘Psat’:

[︃ (︃ 𝜕𝑃sat,𝑖
)︃ ]︃
∑︁ ∫︁ 𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝑅𝑇 2 + 𝜕𝑇
+ 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖
𝑃sat,𝑖 𝑇,𝑟𝑒𝑓

When caloric_basis is ‘Hvap’:

[︃ ]︃
∑︁ ∫︁ 𝑇
𝐻 = 𝐻excess + 𝑧𝑖 −𝐻𝑣𝑎𝑝,𝑖 + 𝐶𝑝,𝑖𝑔 𝑑𝑇
𝑖 𝑇,𝑟𝑒𝑓

Returns
H [float] Enthalpy of the phase, [J/(mol)]
Poyntings()
Method to calculate and return the Poynting pressure correction factors of the phase, [-].
(︂ )︂
𝑉𝑚,𝑖 (𝑃 − 𝑃𝑠𝑎𝑡 )
Poynting𝑖 = exp
𝑅𝑇

Returns
Poyntings [list[float]] Poynting pressure correction factors, [-]

Notes

The above formula is correct for pressure-independent molar volumes. When the volume does depend on
pressure, the full expression is:
⎡ ∫︀ 𝑃 ⎤
𝑙
𝑃 𝑠𝑎𝑡 𝑉𝑖 𝑑𝑃
Poynting = exp ⎣ 𝑖 ⎦
𝑅𝑇

When a specified model e.g. the Tait equation is used, an analytical integral of this term is normally
available.
S()
Method to calculate the entropy of the GibbsExcessLiquid phase. Depending on the settings of the
phase, this can include the effects of activity coefficients gammas, pressure correction terms Poyntings,
and pure component saturation fugacities phis_sat as well as the pure component vapor pressures.
When caloric_basis is ‘Poynting&PhiSat’:
Poynting
[︃ (︃ 𝜕𝜑sat,𝑖 𝜕𝑃sat,𝑖
Poynting ·
(︂ )︂ (︂
∑︁ 𝑃 ∑︁
𝜕𝑇 𝜕𝑇 𝜕𝑇
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 𝑇 +𝑇 +𝑇 + ln(𝑃sat,𝑖 ) + ln
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝜑sat,𝑖 𝑃sat,𝑖 Poynting 𝑃

When caloric_basis is ‘PhiSat’:

[︃ (︃ 𝜕𝜑sat,𝑖 𝜕𝑃sat,𝑖 )︂)︃
(︂ )︂ (︂ ∫︁ 𝑇
∑︁ 𝑃 ∑︁
𝜕𝑇 𝜕𝑇 𝜑sat,𝑖 𝐶𝑝,𝑖𝑔,
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 𝑇 +𝑇 + ln(𝑃sat,𝑖 ) + ln −
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝜑sat,𝑖 𝑃sat,𝑖 𝑃 𝑇,𝑟𝑒𝑓 𝑇

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When caloric_basis is ‘Poynting’:

Poynting
[︃ (︃ 𝜕𝑃sat,𝑖 )︂)︃
Poynting 𝑇
(︂ )︂ (︂ ∫︁
∑︁ 𝑃 ∑︁
𝜕𝑇 𝜕𝑇
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 𝑇 +𝑇 + ln(𝑃sat,𝑖 ) + ln −
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝑃sat,𝑖 Poynting 𝑃 𝑇,𝑟𝑒𝑓

When caloric_basis is ‘Psat’:

[︃ (︃ 𝜕𝑃sat,𝑖 )︂)︃ ]︃
(︂ )︂ (︂ ∫︁ 𝑇
∑︁ 𝑃 ∑︁
𝜕𝑇 1 𝐶𝑝,𝑖𝑔,𝑖
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 𝑇 + ln(𝑃sat,𝑖 ) + ln − 𝑑𝑇
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝑃sat,𝑖 𝑃 𝑇,𝑟𝑒𝑓 𝑇

When caloric_basis is ‘Hvap’:

(︂ )︂ [︃ (︂ (︂ )︂)︂ ∫︁ 𝑇 ]︃
∑︁ 𝑃 ∑︁ 1 𝐻𝑣𝑎𝑝,𝑖 𝐶𝑝,𝑖𝑔,𝑖
𝑆 = 𝑆excess − 𝑅 𝑧𝑖 ln 𝑧𝑖 − 𝑅 ln − 𝑧𝑖 𝑅 ln 𝑃sat,𝑖 + ln + − 𝑑𝑇
𝑖
𝑃𝑟𝑒𝑓 𝑖
𝑃 𝑇 𝑇,𝑟𝑒𝑓 𝑇

Returns
S [float] Entropy of the phase, [J/(mol*K)]
d2lnHenry_matrix_dT2()
Method to calculate and return the second temperature derivative of the matrix of log Henry’s law constants
as required by the traditional mixing rule, [-].
Returns
d2lnHenry_matrix_dT2 [list[list[float]]] Second temperature derivative of Henry’s law in-
teraction parameters, [log(Pa)/K]
dlnHenry_matrix_dT()
Method to calculate and return the first temperature derivative of the matrix of log Henry’s law constants
as required by the traditional mixing rule, [-].
Returns
dlnHenry_matrix_dT [list[list[float]]] First temperature derivative of Henry’s law interac-
tion parameters, [log(Pa)/K]
gammas()
Method to calculate and return the activity coefficients of the phase, [-]. This is a direct call to
GibbsExcess.gammas.
Returns
gammas [list[float]] Activity coefficients, [-]
lnHenry_matrix()
Method to calculate and return the matrix of log Henry’s law constants as required by the traditional mixing
rule, [-].
𝐵𝑖𝑗 𝐸𝑖𝑗
ln H𝑖,𝑗 = 𝐴𝑖𝑗 + + 𝐶𝑖𝑗 ln 𝑇 + 𝐷𝑖𝑗 𝑇 + 2 + 𝐹𝑖𝑗 𝑇 2
𝑇 𝑇
Returns
lnHenry_matrix [list[list[float]]] Henry’s law interaction parameters, [log(Pa)]

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Notes

Solvent/solvent and gas/gas values are all 0.

phis_sat()
Method to calculate and return the saturation fugacity coefficient correction factors of the phase, [-].
These are calculated from the provided pure-component equations of state. This term should only be used
with a consistent vapor-phase cubic equation of state.
Returns
phis_sat [list[float]] Saturation fugacity coefficient correction factors, [-]

Notes

Warning: This factor cannot be calculated when a compound is supercritical, as there is no longer any
vapor-liquid pure-component equilibrium (by definition).

7.22.6 Fundamental Equations of State

HelmholtzEOS is the base class for all Helmholtz energy fundamental equations of state.
class thermo.phases.HelmholtzEOS
Bases: thermo.phases.phase.Phase

Methods

Cp() Method to calculate and return the constant-pressure

heat capacity of the phase.
Cv() Method to calculate and return the constant-volume
heat capacity Cv of the phase.
H() Method to calculate and return the enthalpy of the
phase.
S() Method to calculate and return the entropy of the
phase.
V_iter([force]) Method to calculate and return the volume of the
phase in a way suitable for a TV resolution to con-
verge on the same pressure.
d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the phase.
d2P_dTdV() Method to calculate and return the second derivative
of pressure with respect to temperature and volume
of the phase.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the phase.
dH_dP() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the phase.
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dP_dV() Method to calculate and return the first volume
derivative of pressure of the phase.
dS_dP() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
lnphis() Method to calculate and return the log of fugacity co-
efficients of each component in the phase.
to_TP_zs(T, P, zs) Method to create a new Phase object with the same
constants as the existing Phase but at a different T and
P.

Cp()
Method to calculate and return the constant-pressure heat capacity of the phase.
Returns
Cp [float] Molar heat capacity, [J/(mol*K)]
Cv()
Method to calculate and return the constant-volume heat capacity Cv of the phase.
(︂ )︂2 (︂ )︂
𝜕𝑃 𝜕𝑃
𝐶𝑣 = 𝑇 / + 𝐶𝑝
𝜕𝑇 𝑉 𝜕𝑉 𝑇

Returns
Cv [float] Constant volume molar heat capacity, [J/(mol*K)]
H()
Method to calculate and return the enthalpy of the phase. The reference state for most subclasses is an
ideal-gas enthalpy of zero at 298.15 K and 101325 Pa.
Returns
H [float] Molar enthalpy, [J/(mol)]
S()
Method to calculate and return the entropy of the phase. The reference state for most subclasses is an
ideal-gas entropy of zero at 298.15 K and 101325 Pa.
Returns
S [float] Molar entropy, [J/(mol*K)]
V_iter(force=False)
Method to calculate and return the volume of the phase in a way suitable for a TV resolution to converge
on the same pressure. This often means the return value of this method is an mpmath mpf. This dummy
method simply returns the implemented V method.
Returns
V [float or mpf] Molar volume, [m^3/mol]
__repr__()
Method to create a string representation of the phase object, with the goal of making it easy to obtain
standalone code which reproduces the current state of the phase. This is extremely helpful in creating new
test cases.
Returns
recreation [str] String which is valid Python and recreates the current state of the object if
ran, [-]

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Examples

>>> from thermo import IAPWS95Gas

>>> phase = IAPWS95Gas(T=300, P=1e5, zs=[1])
>>> phase
IAPWS95Gas(T=300, P=100000.0, zs=[1.0])

d2P_dT2()
Method to calculate and return the second temperature derivative of pressure of the phase.
Returns
d2P_dT2 [float] Second temperature derivative of pressure, [Pa/K^2]
d2P_dTdV()
Method to calculate and return the second derivative of pressure with respect to temperature and volume
of the phase.
Returns
d2P_dTdV [float] Second volume derivative of pressure, [mol*Pa^2/(J*K)]
d2P_dV2()
Method to calculate and return the second volume derivative of pressure of the phase.
Returns
d2P_dV2 [float] Second volume derivative of pressure, [Pa*mol^2/m^6]
dH_dP()
Method to calculate and return the pressure derivative of enthalpy of the phase at constant pressure.
Returns
dH_dP_T [float] Pressure derivative of enthalpy, [J/(mol*Pa)]
dP_dT()
Method to calculate and return the first temperature derivative of pressure of the phase.
Returns
dP_dT [float] First temperature derivative of pressure, [Pa/K]
dP_dV()
Method to calculate and return the first volume derivative of pressure of the phase.
Returns
dP_dV [float] First volume derivative of pressure, [Pa*mol/m^3]
dS_dP()
Method to calculate and return the pressure derivative of entropy of the phase at constant pressure.
Returns
dS_dP_T [float] Pressure derivative of entropy, [J/(mol*K*Pa)]
lnphis()
Method to calculate and return the log of fugacity coefficients of each component in the phase.
Returns
lnphis [list[float]] Log fugacity coefficients, [-]

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to_TP_zs(T, P, zs)
Method to create a new Phase object with the same constants as the existing Phase but at a different T and
P.
Parameters
zs [list[float]] Molar composition of the new phase, [-]
T [float] Temperature of the new phase, [K]
P [float] Pressure of the new phase, [Pa]
Returns
new_phase [Phase] New phase at the specified conditions, [-]

Notes

This method is marginally faster than Phase.to as it does not need to check what the inputs are.

Examples

>>> from thermo import IdealGas

>>> phase = IdealGas(T=300, P=1e5, zs=[.79, .21], HeatCapacityGases=[])
>>> phase.to_TP_zs(T=1e5, P=1e3, zs=[.5, .5])
IdealGas(HeatCapacityGases=[], T=100000.0, P=1000.0, zs=[0.5, 0.5])

IAPWS95 is the base class for the IAPWS-95 formulation for water; IAPWS95Gas and IAPWS95Liquid are the gas and
liquid sub-phases respectively.
class thermo.phases.IAPWS95(T=None, P=None, zs=None)
Bases: thermo.phases.helmholtz_eos.HelmholtzEOS

Methods

k() Calculate and return the thermal conductivity of wa-

ter according to the IAPWS.
mu() Calculate and return the viscosity of water according
to the IAPWS.

k()
Calculate and return the thermal conductivity of water according to the IAPWS. For details, see
chemicals.thermal_conductivity.k_IAPWS.
Returns
k [float] Thermal conductivity of water, [W/m/K]
mu()
Calculate and return the viscosity of water according to the IAPWS. For details, see chemicals.
viscosity.mu_IAPWS.
Returns
mu [float] Viscosity of water, [Pa*s]

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class thermo.phases.IAPWS95Gas(T=None, P=None, zs=None)

Bases: thermo.phases.iapws_phase.IAPWS95
class thermo.phases.IAPWS95Liquid(T=None, P=None, zs=None)
Bases: thermo.phases.iapws_phase.IAPWS95
DryAirLemmon is an implementation of thermophysical properties of air by Lemmon (2000).
class thermo.phases.DryAirLemmon(T=None, P=None, zs=None)
Bases: thermo.phases.helmholtz_eos.HelmholtzEOS

Methods

k() Calculate and return the thermal conductivity of

air according to Lemmon and Jacobsen (2004) For
details, see chemicals.thermal_conductivity.
k_air_lemmon.
mu() Calculate and return the viscosity of air according to
the Lemmon and Jacobsen (2003) .

k()
Calculate and return the thermal conductivity of air according to Lemmon and Jacobsen (2004) For details,
see chemicals.thermal_conductivity.k_air_lemmon.
Returns
k [float] Thermal conductivity of air, [W/m/K]
mu()
Calculate and return the viscosity of air according to the Lemmon and Jacobsen (2003) . For details, see
chemicals.viscosity.mu_air_lemmon.
Returns
mu [float] Viscosity of air, [Pa*s]

7.22.7 CoolProp Wrapper

class thermo.phases.CoolPropGas(backend, fluid, T=None, P=None, zs=None, Hfs=None, Gfs=None,

Sfs=None)
Bases: thermo.phases.coolprop_phase.CoolPropPhase
class thermo.phases.CoolPropLiquid(backend, fluid, T=None, P=None, zs=None, Hfs=None, Gfs=None,
Sfs=None)
Bases: thermo.phases.coolprop_phase.CoolPropPhase

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7.23 Phase Change Properties (thermo.phase_change)

This module contains implementations of thermo.utils.TDependentProperty representing enthalpy of vaporiza-

tion and enthalpy of sublimation. A variety of estimation and data methods are available as included in the chemicals
library.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Enthalpy of Vaporization
• Enthalpy of Sublimation

7.23.1 Enthalpy of Vaporization

class thermo.phase_change.EnthalpyVaporization(CASRN='', Tb=None, Tc=None, Pc=None,

omega=None, similarity_variable=None, Psat=None,
Zl=None, Zg=None, extrapolation='Watson',
**kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with heat of vaporization as a function of temperature. Consists of three constant value data
sources, one source of tabular information, three coefficient-based methods, nine corresponding-states estima-
tors, and the external library CoolProp.
Parameters
Tb [float, optional] Boiling point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
omega [float, optional] Acentric factor, [-]
similarity_variable [float, optional] similarity variable, n_atoms/MW, [mol/g]
Psat [float or callable, optional] Vapor pressure at T or callable for the same, [Pa]
Zl [float or callable, optional] Compressibility of liquid at T or callable for the same, [-]
Zg [float or callable, optional] Compressibility of gas at T or callable for the same, [-]
CASRN [str, optional] The CAS number of the chemical
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.phase_change.MK
chemicals.phase_change.SMK
chemicals.phase_change.Velasco

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chemicals.phase_change.Clapeyron
chemicals.phase_change.Riedel
chemicals.phase_change.Chen
chemicals.phase_change.Vetere
chemicals.phase_change.Liu
chemicals.phase_change.Watson

Notes

To iterate over all methods, use the list stored in enthalpy_vaporization_methods.

CLAPEYRON: The Clapeyron fundamental model desecribed in Clapeyron. This is the model which uses
Zl, Zg, and Psat, all of which must be set at each temperature change to allow recalculation of the heat of
vaporization.
MORGAN_KOBAYASHI: The MK CSP model equation documented in MK.
SIVARAMAN_MAGEE_KOBAYASHI: The SMK CSP model equation documented in SMK.
VELASCO: The Velasco CSP model equation documented in Velasco.
PITZER: The Pitzer CSP model equation documented in Pitzer.
RIEDEL: The Riedel CSP model equation, valid at the boiling point only, documented in Riedel. This is
adjusted with the Watson equation unless Tc is not available.
CHEN: The Chen CSP model equation, valid at the boiling point only, documented in Chen. This is adjusted
with the Watson equation unless Tc is not available.
VETERE: The Vetere CSP model equation, valid at the boiling point only, documented in Vetere. This is
adjusted with the Watson equation unless Tc is not available.
LIU: The Liu CSP model equation, valid at the boiling point only, documented in Liu. This is adjusted with
the Watson equation unless Tc is not available.
CRC_HVAP_TB: The constant value available in [4] at the normal boiling point. This is adusted with the
Watson equation unless Tc is not available. Data is available for 707 chemicals.
CRC_HVAP_298: The constant value available in [4] at 298.15 K. This is adusted with the Watson equation
unless Tc is not available. Data is available for 633 chemicals.
GHARAGHEIZI_HVAP_298: The constant value available in [5] at 298.15 K. This is adusted with the Watson
equation unless Tc is not available. Data is available for 2730 chemicals.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [3]. Very slow but accurate.
VDI_TABULAR: Tabular data in [4] along the saturation curve; interpolation is as set by the user or the default.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [3]. Extrapolates
poorly at low temperatures.
DIPPR_PERRY_8E: A collection of 344 coefficient sets from the DIPPR database published openly in [6].
Provides temperature limits for all its fluids. chemicals.dippr.EQ106 is used for its fluids.
ALIBAKHSHI: One-constant limited temperature range regression method presented in [7], with constants for
~2000 chemicals from the DIPPR database. Valid up to 100 K below the critical point, and 50 K under the
boiling point.

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References

[1], [2], [3], [4], [5], [6], [7]

Attributes
interpolation_T
interpolation_property
interpolation_property_inv

Methods

calculate(T, method) Method to calculate heat of vaporization of a liquid

at temperature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

Watson_exponent = 0.38
Exponent used in the Watson equation
calculate(T, method)
Method to calculate heat of vaporization of a liquid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate heat of vaporization, [K]
method [str] Name of the method to use
Returns
Hvap [float] Heat of vaporization of the liquid at T, [J/mol]
interpolation_T = None
No interpolation transformation by default.
interpolation_property = None
No interpolation transformation by default.
interpolation_property_inv = None
No interpolation transformation by default.
name = 'Enthalpy of vaporization'
property_max = 1000000.0
Maximum valid of heat of vaporization. Set to twice the value in the available data.
property_min = 0
Mimimum valid value of heat of vaporization. This occurs at the critical point exactly.
ranked_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'MORGAN_KOBAYASHI',
'SIVARAMAN_MAGEE_KOBAYASHI', 'VELASCO', 'PITZER', 'VDI_TABULAR', 'ALIBAKHSHI',
'CRC_HVAP_TB', 'CRC_HVAP_298', 'GHARAGHEIZI_HVAP_298', 'CLAPEYRON', 'RIEDEL',
'CHEN', 'VETERE', 'LIU']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. For CSP methods, the models are considered valid
from 0 K to the critical point. For tabular data, extrapolation outside of the range is used if

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tabular_extrapolation_permitted is set; if it is, the extrapolation is considered valid for all tem-
peratures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
The constant methods CRC_HVAP_TB, CRC_HVAP_298, and GHARAGHEIZI_HVAP are adjusted
for temperature dependence according to the Watson equation, with a temperature exponent as set in
Watson_exponent, usually regarded as 0.38. However, if Tc is not set, then the adjustment cannot be
made. In that case the methods are considered valid for within 5 K of their boiling point or 298.15 K as
appropriate.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'J/mol'
thermo.phase_change.enthalpy_vaporization_methods = ['DIPPR_PERRY_8E', 'VDI_PPDS',
'COOLPROP', 'VDI_TABULAR', 'MORGAN_KOBAYASHI', 'SIVARAMAN_MAGEE_KOBAYASHI', 'VELASCO',
'PITZER', 'ALIBAKHSHI', 'CRC_HVAP_TB', 'CRC_HVAP_298', 'GHARAGHEIZI_HVAP_298',
'CLAPEYRON', 'RIEDEL', 'CHEN', 'VETERE', 'LIU']
Holds all methods available for the EnthalpyVaporization class, for use in iterating over them.

7.23.2 Enthalpy of Sublimation

class thermo.phase_change.EnthalpySublimation(CASRN='', Tm=None, Tt=None, Cpg=None, Cps=None,

Hvap=None, extrapolation='linear', **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with heat of sublimation as a function of temperature. Consists of one temperature-dependent
method based on the heat of sublimation at 298.15 K.
Parameters
CASRN [str, optional] The CAS number of the chemical
Tm [float, optional] Normal melting temperature, [K]
Tt [float, optional] Triple point temperature, [K]
Cpg [float or callable, optional] Gaseous heat capacity at a given temperature or callable for the
same, [J/mol/K]
Cps [float or callable, optional] Solid heat capacity at a given temperature or callable for the
same, [J/mol/K]
Hvap [float of callable, optional] Enthalpy of Vaporization at a given temperature or callable for
the same, [J/mol]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]

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method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]

Notes

To iterate over all methods, use the list stored in enthalpy_sublimation_methods.

WEBBOOK_HSUB: Enthalpy of sublimation at a constant temperature of 298.15 K as given in [3].
GHARAGHEIZI_HSUB_298: Enthalpy of sublimation at a constant temperature of 298 K as given in [1].
GHARAGHEIZI_HSUB: Enthalpy of sublimation at a constant temperature of 298 K as given in [1] are ad-
justed using the solid and gas heat capacity functions to correct for any temperature.
CRC_HFUS_HVAP_TM: Enthalpies of fusion in [1] are corrected to be enthalpies of sublimation by adding
the enthalpy of vaporization at the fusion temperature, and then adjusted using the solid and gas heat ca-
pacity functions to correct for any temperature.

References

[1], [2], [3]

Attributes
interpolation_T
interpolation_property
interpolation_property_inv

Methods

calculate(T, method) Method to calculate heat of sublimation of a solid at

temperature T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate heat of sublimation of a solid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate heat of sublimation, [K]
method [str] Name of the method to use
Returns
Hsub [float] Heat of sublimation of the solid at T, [J/mol]
interpolation_T = None
No interpolation transformation by default.
interpolation_property = None
No interpolation transformation by default.
interpolation_property_inv = None
No interpolation transformation by default.

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name = 'Enthalpy of sublimation'

property_max = 1000000.0
Maximum valid of heat of sublimation. A theoretical concept only.
property_min = 0
Mimimum valid value of heat of vaporization. A theoretical concept only.
ranked_methods = ['WEBBOOK_HSUB', 'GHARAGHEIZI_HSUB', 'CRC_HFUS_HVAP_TM',
'GHARAGHEIZI_HSUB_298']
test_method_validity(T, method)
Method to check the validity of a method. For tabular data, extrapolation outside of the range is used if
tabular_extrapolation_permitted is set; if it is, the extrapolation is considered valid for all temper-
atures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'J/mol'
thermo.phase_change.enthalpy_sublimation_methods = ['WEBBOOK_HSUB', 'GHARAGHEIZI_HSUB',
'CRC_HFUS_HVAP_TM', 'GHARAGHEIZI_HSUB_298']
Holds all methods available for the EnthalpySublimation class, for use in iterating over them.

7.24 Legacy Property Packages (thermo.property_package)

Warning: These classes were a first attempt at rigorous multiphase equilibrium. They may be useful in some
special cases but they are not complete and further development will not happen. They were never documented as
well.
It is recommended to switch over to the thermo.flash interface which seeks to be more modular, easier to maintain
and extend, higher-performance, and easier to modify.

7.25 Phase Identification (thermo.phase_identification)

This module contains functions for identifying phases as liquid, solid, and gas.
Solid identification is easy using the phase identification parameter. There is never more than one gas by
definition. For pure species, the phase identification parameter is a clear vapor-liquid differentiator in the subcritical
region and it provides line starting at the critical point for the supercritical region.
However for mixtures, there is no clear calcuation that can be performed to identify the phase of a mixture. Many
different criteria that have been proposed are included here. The phase identification parameter or PIP. is
recommended in general and is the default.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

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• Phase Identification
– Main Interface
– Secondary Interfaces
– Scoring Functions
• Sorting Phases

7.25.1 Phase Identification

Main Interface

thermo.phase_identification.identify_sort_phases(phases, betas, constants, correlations, settings,

skip_solids=False)
Identify and sort all phases given the provided parameters.
Parameters
phases [list[Phase]] Phases to be identified and sorted, [-]
betas [list[float]] Phase molar fractions, [-]
constants [ChemicalConstantsPackage] Constants used in the identification, [-]
correlations [PropertyCorrelationsPackage] Correlations used in the identification, [-]
settings [BulkSettings] Settings object controlling the phase ID, [-]
skip_solids [bool] Set this to True if no phases are provided which can represent a solid phase,
[-]
Returns
gas [Phase] Gas phase, if one was identified, [-]
liquids [list[Phase]] Liquids that were identified and sorted, [-]
solids [list[Phase]] Solids that were identified and sorted, [-]
betas [list[float]] Sorted phase molar fractions, in order (gas, liquids. . . , solids. . . ) [-]

Notes

This step is very important as although phase objects are designed to represent a single phase, cubic equations of
state can be switched back and forth by the flash algorithms. Thermodynamics doesn’t care about gases, liquids,
or solids; it just cares about minimizing Gibbs energy!

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Examples

A butanol-water-ethanol flash yields three phases. For brevity we skip the flash and initialize our gas, liq0, and
liq1 object with the correct phase composition. Then we identify the phases into liquid, gas, and solid.

>>> from thermo import ChemicalConstantsPackage, PropertyCorrelationsPackage,␣

˓→HeatCapacityGas, SRKMIX, CEOSGas, CEOSLiquid

>>> constants = ChemicalConstantsPackage(Tcs=[563.0, 647.14, 514.0], Vcs=[0.000274,␣

˓→5.6e-05, 0.000168], Pcs=[4414000.0, 22048320.0, 6137000.0], omegas=[0.59, 0.344,␣

˓→0.635], MWs=[74.1216, 18.01528, 46.06844], CASs=['71-36-3', '7732-18-5', '64-17-5

˓→'])

>>> properties = PropertyCorrelationsPackage(constants=constants, skip_missing=True,

... HeatCapacityGases=[HeatCapacityGas(load_
˓→data=False, poly_fit=(50.0, 1000.0, [-3.787200194613107e-20, 1.7692887427654656e-

˓→16, -3.445247207129205e-13, 3.612771874320634e-10, -2.1953250181084466e-07, 7.

˓→707135849197655e-05, -0.014658388538054169, 1.5642629364740657, -7.

˓→614560475001724])),

... HeatCapacityGas(load_data=False, poly_

˓→fit=(50.0, 1000.0, [5.543665000518528e-22, -2.403756749600872e-18, 4.

˓→2166477594350336e-15, -3.7965208514613565e-12, 1.823547122838406e-09, -4.

˓→3747690853614695e-07, 5.437938301211039e-05, -0.003220061088723078, 33.

˓→32731489750759])),

... HeatCapacityGas(load_data=False, poly_

˓→fit=(50.0, 1000.0, [-1.162767978165682e-20, 5.4975285700787494e-17, -1.

˓→0861242757337942e-13, 1.1582703354362728e-10, -7.160627710867427e-08, 2.

˓→5392014654765875e-05, -0.004732593693568646, 0.5072291035198603, 20.

˓→037826650765965])),], )

>>> eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

>>> gas = CEOSGas(SRKMIX, eos_kwargs, HeatCapacityGases=properties.
˓→HeatCapacityGases)

>>> liq = CEOSLiquid(SRKMIX, eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

>>> T, P = 361, 1e5

>>> gas = gas.to(T=T, P=P, zs=[0.2384009970908655, 0.5786839935180925, 0.
˓→1829150093910419])

>>> liq0 = liq.to(T=T, P=P, zs=[7.619975052238032e-05, 0.9989622883894993, 0.

˓→0009615118599781474])

>>> liq1 = liq.to(T=T, P=P, zs=[0.6793120076703771, 0.19699746328631124, 0.

˓→12369052904331178])

>>> res = identity_phase_states(phases=[liq0, liq1, gas], constants=constants,␣

˓→correlations=properties, VL_method='PIP')

>>> res[0] is gas, res[1][0] is liq0, res[1][1] is liq1, res[2]

(True, True, True, [])

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Secondary Interfaces

thermo.phase_identification.identity_phase_states(phases, constants, correlations, VL_method='PIP',

S_method='d2P_dVdT', VL_ID_settings=None,
S_ID_settings=None, skip_solids=False)
Identify and the actial phase of all the given phases given the provided settings.
Parameters
phases [list[Phase]] Phases to be identified and sorted, [-]
constants [ChemicalConstantsPackage] Constants used in the identification, [-]
correlations [PropertyCorrelationsPackage] Correlations used in the identification, [-]
VL_method [str, optional] One of VL_ID_METHODS, [-]
S_method [str, optional] One of S_ID_METHODS, [-]
VL_ID_settings [dict[str][float] or None, optional] Additional configuration options for vapor-
liquid phase ID, [-]
S_ID_settings [dict[str][float] or None, optional] Additional configuration options for solid-
liquid phase ID, [-]
skip_solids [bool] Set this to True if no phases are provided which can represent a solid phase,
[-]
Returns
gas [Phase] Gas phase, if one was identified, [-]
liquids [list[Phase]] Liquids that were identified and sorted, [-]
solids [list[Phase]] Solids that were identified and sorted, [-]
thermo.phase_identification.VL_ID_METHODS = ['Tpc', 'Vpc', 'Tpc Vpc weighted', 'Tpc Vpc',
'Wilson', 'Poling', 'PIP', 'Bennett-Schmidt', 'Traces']
List of all the methods available to perform the Vapor-Liquid phase ID.
thermo.phase_identification.S_ID_METHODS = ['d2P_dVdT']
List of all the methods available to perform the solid-liquid phase ID.

Scoring Functions

thermo.phase_identification.score_phases_VL(phases, constants, correlations, method)

Score all phases given the provided parameters and a selected method.
A score above zero indicates a potential gas. More than one phase may have a score above zero, in which case
the highest scoring phase is the gas, and the other is a liquid.
Parameters
phases [list[thermo.phases.Phase]] Phases to be identified and sorted, [-]
constants [ChemicalConstantsPackage] Constants used in the identification, [-]
correlations [PropertyCorrelationsPackage] Correlations used in the identification, [-]
method [str] Setting configuring how the scoring is performed; one of ‘Tpc’, ‘Vpc’, ‘Tpc Vpc
weighted’, ‘Tpc Vpc’, ‘Wilson’, ‘Poling’, ‘PIP’, ‘Bennett-Schmidt’, ‘Traces’, [-]
Returns
scores [list[float]] Scores for the phases in the order provided, [-]

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Examples

>>> from thermo import ChemicalConstantsPackage, PropertyCorrelationsPackage,␣

˓→CEOSGas, CEOSLiquid, PRMIX, HeatCapacityGas

>>> constants = ChemicalConstantsPackage(CASs=['124-38-9', '110-54-3'], Vcs=[9.4e-

˓→05, 0.000368], MWs=[44.0095, 86.17536], names=['carbon dioxide', 'hexane'],␣

˓→omegas=[0.2252, 0.2975], Pcs=[7376460.0, 3025000.0], Tbs=[194.67, 341.87],␣

˓→Tcs=[304.2, 507.6], Tms=[216.65, 178.075])

>>> correlations = PropertyCorrelationsPackage(constants=constants, skip_

˓→missing=True, HeatCapacityGases=[HeatCapacityGas(poly_fit=(50.0, 1000.0, [-3.

˓→1115474168865828e-21, 1.39156078498805e-17, -2.5430881416264243e-14, 2.

˓→4175307893014295e-11, -1.2437314771044867e-08, 3.1251954264658904e-06, -0.

˓→00021220221928610925, 0.000884685506352987, 29.266811602924644])),␣

˓→HeatCapacityGas(poly_fit=(200.0, 1000.0, [1.3740654453881647e-21, -8.

˓→344496203280677e-18, 2.2354782954548568e-14, -3.4659555330048226e-11, 3.

˓→410703030634579e-08, -2.1693611029230923e-05, 0.008373280796376588, -1.

˓→356180511425385, 175.67091124888998]))])

>>> T, P, zs = 300.0, 1e6, [.5, .5]

>>> eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.
˓→omegas}

>>> gas = CEOSGas(PRMIX, eos_kwargs, HeatCapacityGases=correlations.

˓→HeatCapacityGases, T=T, P=P, zs=zs)

>>> liq = CEOSLiquid(PRMIX, eos_kwargs, HeatCapacityGases=correlations.

˓→HeatCapacityGases, T=T, P=P, zs=zs)

A sampling of different phase identification methods is below:

>>> score_phases_VL([gas, liq], constants, correlations, method='PIP')

[1.6409446310, -7.5692120928]
>>> score_phases_VL([gas, liq], constants, correlations, method='Vpc')
[0.00144944049, -0.0001393075288]
>>> score_phases_VL([gas, liq], constants, correlations, method='Tpc Vpc')
[113.181283525, -29.806038704]
>>> score_phases_VL([gas, liq], constants, correlations, method='Bennett-Schmidt')
[0.0003538299416, -2.72255439503e-05]
>>> score_phases_VL([gas, liq], constants, correlations, method='Poling')
[0.1767828268, -0.004516837897]

thermo.phase_identification.score_phases_S(phases, constants, correlations, method='d2P_dVdT',

S_ID_settings=None)
Score all phases according to how wolid they appear given the provided parameters and a selected method.
A score above zero indicates a solid. More than one phase may have a score above zero. A score under zero
means the phase is a liquid or gas.
Parameters
phases [list[thermo.phases.Phase]] Phases to be identified and sorted, [-]
constants [ChemicalConstantsPackage] Constants used in the identification, [-]
correlations [PropertyCorrelationsPackage] Correlations used in the identification, [-]
method [str] Setting configuring how the scoring is performed; one of (‘d2P_dVdT’,), [-]
S_ID_settings [dict[str][float] or None, optional] Additional configuration options for solid-
liquid phase ID, [-]

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Returns
scores [list[float]] Scores for the phases in the order provided, [-]
thermo.phase_identification.vapor_score_traces(zs, CASs, Tcs, trace_CASs=['74-82-8', '7727-37-9'],
min_trace=0.0)
Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using
the concept of which phase has the most of the lightest compound. This nicely sidesteps issues in many other
methods, at the expense that it cannot be applied when there is only one phase and it is not smart enough to
handle liquid-liquid cases.
If no trace components are present, the component with the lowest critical temperature’s concentration is returned.
Because of the way this is implemented, the score is always larger than 1.0.
Parameters
zs [list[float]] Mole fractions of the phase being identified, [-]
CASs [list[str]] CAS numbers of all components, [-]
Tcs [list[float]] Critical temperatures of all species, [K]
trace_CASs [list[str]] Trace components to use for identification; if more than one component
is given, the first component present in both CASs and trace_CASs is the one used, [-]
min_trace [float] Minimum concentration to make a phase appear vapor-like; subtracted from
the concentration which would otherwise be returned, [-]
Returns
score [float] Vapor like score, [-]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_traces(zs=[.218, .782], Tcs=[304.2, 507.6], CASs=['124-38-9', '110-

˓→54-3'])

0.218

Vapor-like phase:

>>> vapor_score_traces(zs=[.975, .025], Tcs=[304.2, 507.6], CASs=['124-38-9', '110-

˓→54-3'])

0.975

thermo.phase_identification.vapor_score_Tpc(T, Tcs, zs)

Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
following criteria
∑︁
𝑇− 𝑧𝑖 𝑇𝑐,𝑖
𝑖

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of all species, [K]

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zs [list[float]] Mole fractions of the phase being identified, [-]

Returns
score [float] Vapor like score, [-]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_Tpc(T=300.0, Tcs=[304.2, 507.6], zs=[0.21834418746784942, 0.

˓→7816558125321506])

-163.18879226903942

Vapor-like phase:

>>> vapor_score_Tpc(T=300.0, Tcs=[304.2, 507.6], zs=[0.9752234962374878, 0.

˓→024776503762512052])

-9.239540865294941

In this result, the vapor phase is not identified as a gas at all! It has a mass density of ~ 20 kg/m^3, which would
usually be called a gas by most people.
thermo.phase_identification.vapor_score_Vpc(V, Vcs, zs)
Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
following criteria
∑︁
𝑉 − 𝑧𝑖 𝑉𝑐,𝑖
𝑖

Parameters
V [float] Molar volume, [m^3/mol]
Vcs [list[float]] Critical molar volumes of all species, [m^3/mol]
zs [list[float]] Mole fractions of the phase being identified, [-]
Returns
score [float] Vapor like score, [-]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_Vpc(V=0.00011316308855449715, Vcs=[9.4e-05, 0.000368], zs=[0.

˓→21834418746784942, 0.7816558125321506])

-0.000195010604079

Vapor-like phase:

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>>> vapor_score_Vpc(V=0.0023406573328250335, Vcs=[9.4e-05, 0.000368], zs=[0.

˓→9752234962374878, 0.024776503762512052])

0.002239868570

thermo.phase_identification.vapor_score_Tpc_weighted(T, Tcs, Vcs, zs, r1=1.0)

Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
following criteria, said to be implemented in ECLIPSE [1]:

𝑇 − 𝑇𝑝𝑐
∑︀
𝑗 𝑥𝑗 𝑉𝑐,𝑗 𝑇𝑐,𝑗
𝑇𝑝,𝑐 = 𝑟1 ∑︀
𝑗 𝑥𝑗 𝑉𝑐,𝑗

Parameters
T [float] Temperature, [K]
Tcs [list[float]] Critical temperatures of all species, [K]
Vcs [list[float]] Critical molar volumes of all species, [m^3/mol]
zs [list[float]] Mole fractions of the phase being identified, [-]
r1 [float] Tuning factor, [-]
Returns
score [float] Vapor like score, [-]

References

[1]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_Tpc_weighted(T=300.0, Tcs=[304.2, 507.6], Vcs=[9.4e-05, 0.000368],␣

˓→zs=[0.21834418746784942, 0.7816558125321506])

-194.0535694431

Vapor-like phase:

>>> vapor_score_Tpc_weighted(T=300.0, Tcs=[304.2, 507.6], Vcs=[9.4e-05, 0.000368],␣

˓→zs=[0.9752234962374878, 0.024776503762512052])

-22.60037521107

As can be seen, the CO2-phase is incorrectly identified as a liquid.

thermo.phase_identification.vapor_score_Tpc_Vpc(T, V, Tcs, Vcs, zs)
Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
following criteria, said to be implemented in Multiflash [1]:

𝑉 𝑇 2 − 𝑉𝑝𝑐 𝑇𝑝𝑐
2

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Parameters
T [float] Temperature, [K]
V [float] Molar volume, [m^3/mol]
Tcs [list[float]] Critical temperatures of all species, [K]
Vcs [list[float]] Critical molar volumes of all species, [m^3/mol]
zs [list[float]] Mole fractions of the phase being identified, [-]
Returns
score [float] Vapor like score, [-]

References

[1]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_Tpc_Vpc(T=300.0, V=0.00011316308855449715, Tcs=[304.2, 507.6],␣

˓→Vcs=[9.4e-05, 0.000368], zs=[0.21834418746784942, 0.7816558125321506])

-55.932094761

Vapor-like phase:

>>> vapor_score_Tpc_Vpc(T=300.0, V=0.0023406573328250335, Tcs=[304.2, 507.6],␣

˓→Vcs=[9.4e-05, 0.000368], zs=[0.9752234962374878, 0.024776503762512052])

201.020821992

thermo.phase_identification.vapor_score_Wilson(T, P, zs, Tcs, Pcs, omegas)

Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
Rachford-Rice Wilson method of Perschke [1].
After calculating Wilson’s K values, the following expression is evaluated at 𝑉
𝐹 = 0.5; the result is the score.
∑︁ 𝑧𝑖 (𝐾𝑖 − 1)
𝑖
1 + 𝑉𝐹 (𝐾𝑖 − 1)

Parameters
T [float] Temperature, [K]
P [float] Pressure, [Pa]
zs [list[float]] Mole fractions of the phase being identified, [-]
Tcs [list[float]] Critical temperatures of all species, [K]
Pcs [list[float]] Critical pressures of all species, [Pa]
omegas [list[float]] Acentric factors of all species, [-]
Returns

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score [float] Vapor like score, [-]

References

[1]

Examples

A flash of equimolar CO2/n-hexane at 300 K and 1 MPa is computed, and there is a two phase solution. The
phase must be identified for each result:
Liquid-like phase:

>>> vapor_score_Wilson(T=300.0, P=1e6, zs=[.218, .782], Tcs=[304.2, 507.6],␣

˓→Pcs=[7376460.0, 3025000.0], omegas=[0.2252, 0.2975])

-1.16644793

Vapor-like phase:

>>> vapor_score_Wilson(T=300.0, P=1e6, zs=[.975, .025], Tcs=[304.2, 507.6],␣

˓→Pcs=[7376460.0, 3025000.0], omegas=[0.2252, 0.2975])

1.397678492

This method works well in many conditions, like the Wilson equation itself, but fundamentally it cannot do a
great job because it is not tied to the phase model itself.
A dew point flash at P = 100 Pa for the same mixture shows both phases being identified as vapor-like:

>>> T_dew = 206.40935716944634

>>> P = 100.0
>>> vapor_score_Wilson(T=T_dew, P=P, zs=[0.5, 0.5], Tcs=[304.2, 507.6],␣
˓→Pcs=[7376460.0, 3025000.0], omegas=[0.2252, 0.2975])

1.074361930956633
>>> vapor_score_Wilson(T=T_dew, P=P, zs=[0.00014597910182360052, 0.
˓→9998540208981763], Tcs=[304.2, 507.6], Pcs=[7376460.0, 3025000.0], omegas=[0.2252,

˓→ 0.2975])

0.15021784286075726

thermo.phase_identification.vapor_score_Poling(kappa)
Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
isothermal compressibility kappa concept by Poling [1].

score = (𝜅 − 0.005atm−1 )

Parameters
kappa [float] Isothermal coefficient of compressibility, [1/Pa]
Returns
score [float] Vapor like score, [-]

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Notes

A second criteria which is not implemented as it does not fit with the scoring concept is for liquids:
0.9 3
<𝛽<
𝑃 𝑃

References

[1]

Examples

CO2 vapor properties computed with Peng-Robinson at 300 K and 1 bar:

>>> vapor_score_Poling(1.0054239121594122e-05)
1.013745778995

n-hexane liquid properties computed with Peng-Robinson at 300 K and 10 bar:

>>> vapor_score_Poling(2.121777078782957e-09)
-0.00478501093

thermo.phase_identification.vapor_score_PIP(V, dP_dT, dP_dV, d2P_dV2, d2P_dVdT )

Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
PIP concept.

score = −(Π − 1)

𝜕2𝑃 𝜕2𝑃
[︃ ]︃
𝜕𝑉 𝜕𝑇 𝜕𝑉 2
Π=𝑉 𝜕𝑃
− 𝜕𝑃
𝜕𝑇 𝜕𝑉

Parameters
V [float] Molar volume at T and P, [m^3/mol]
dP_dT [float] Derivative of P with respect to T, [Pa/K]
dP_dV [float] Derivative of P with respect to V, [Pa*mol/m^3]
d2P_dV2 [float] Second derivative of P with respect to V, [Pa*mol^2/m^6]
d2P_dVdT [float] Second derivative of P with respect to both V and T, [Pa*mol/m^3/K]
Returns
score [float] Vapor like score, [-]

References

[1]

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Examples

CO2 vapor properties computed with Peng-Robinson at 300 K and 1 bar:

>>> vapor_score_PIP(0.024809176851423774, 337.0119286073647, -4009021.959558917,␣

˓→321440573.3615088, -13659.63987996052)

0.016373735005

n-hexane liquid properties computed with Peng-Robinson at 300 K and 10 bar:

>>> vapor_score_PIP(0.00013038156684574785, 578477.8796379718, -3614798144591.8984,␣

˓→4.394997991022487e+17, -20247865009.795322)

-10.288635225

thermo.phase_identification.vapor_score_Bennett_Schmidt(dbeta_dT )
Compute a vapor score representing how vapor-like a phase is (higher, above zero = more vapor like) using the
Bennet-Schmidt temperature derivative of isobaric expansion suggestion.
(︂ )︂
𝜕𝛽
score = −
𝜕𝑇

Parameters
dbeta_dT [float] Temperature derivative of isobaric coefficient of a thermal expansion, [1/K^2]
Returns
score [float] Vapor like score, [-]

References

[1]

Examples

CO2 vapor properties computed with Peng-Robinson at 300 K and 1 bar:

>>> vapor_score_Bennett_Schmidt(-1.1776172267959163e-05)
1.1776172267959163e-05

n-hexane liquid properties computed with Peng-Robinson at 300 K and 10 bar:

>>> vapor_score_Bennett_Schmidt(7.558572848883679e-06)
-7.558572848883679e-06

7.25.2 Sorting Phases

thermo.phase_identification.sort_phases(liquids, solids, constants, settings)

Identify and sort all phases given the provided parameters. This is not a thermodynamic concept; it is just a
convinience method to make the results of the flash more consistent, because the flash algorithms don’t care
about density or ordering the phases.
Parameters
liquids [list[Phase]] Liquids that were identified, [-]

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solids [list[Phase]] Solids that were identified, [-]

constants [ChemicalConstantsPackage] Constants used in the identification, [-]
correlations [PropertyCorrelationsPackage] Correlations used in the identification, [-]
settings [BulkSettings] Settings object controlling the phase sorting, [-]
Returns
liquids [list[Phase]] Liquids that were identified and sorted, [-]
solids [list[Phase]] Solids that were identified and sorted, [-]

Notes

The settings object uses the preferences liquid_sort_method, liquid_sort_prop, liquid_sort_cmps, liq-
uid_sort_cmps_neg, and phase_sort_higher_first.

7.26 Regular Solution Gibbs Excess Model (thermo.regular_solution)

This module contains a class RegularSolution for performing activity coefficient calculations with the regular so-
lution model.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Regular Solution Class

• Regular Solution Regression Calculations

7.26.1 Regular Solution Class

class thermo.regular_solution.RegularSolution(T, xs, Vs, SPs, lambda_coeffs=None)

Bases: thermo.activity.GibbsExcess
Class for representing an a liquid with excess gibbs energy represented by the Regular Solution model. This
model is not temperature dependent and has limited predictive ability, but can be used without interaction pa-
rameters. This model is described in [1].
∑︀ ∑︀
(𝑥𝑚 𝑥𝑛 𝑉𝑚 𝑉𝑛 𝐴𝑚𝑛 )
𝐺𝐸 = 𝑚 𝑛∑︀
𝑚 𝑥𝑚 𝑉 𝑚

𝐴𝑚𝑛 = 0.5(𝛿𝑚 − 𝛿𝑛 )2 − 𝛿𝑚 𝛿𝑛 𝑘𝑚𝑛

In the above equation, 𝛿 represents the solubility parameters, and 𝑘𝑚𝑛 is the interaction coefficient between m
and n. The model makes no assumption about the symmetry of this parameter.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
Vs [list[float]] Molar volumes of each compond at a reference temperature (often 298.15 K),
[m^3/mol]

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SPs [list[float]] Solubility parameters of each compound; normally at a reference temperature

of 298.15 K, [Pa^0.5]
lambda_coeffs [list[list[float]], optional] Optional interaction parameters, [-]

Notes

In addition to the methods presented here, the methods of its base class thermo.activity.GibbsExcess are
available as well.
Additional equations of note are as follows.

𝐺𝐸 = 𝐻 𝐸

𝑆𝐸 = 0
√︂
∆𝐻𝑣𝑎𝑝 − 𝑅𝑇
𝛿=
𝑉𝑚

References

[1], [2], [3], [4]

Examples

Example 1
From [2], calculate the activity coefficients at infinite dilution for the system benzene-cyclohexane at 253.15 K
using the regular solution model (example 5.20, with unit conversion in-line):

>>> from scipy.constants import calorie

>>> GE = RegularSolution(T=353.15, xs=[.5, .5], Vs=[89E-6, 109E-6], SPs=[9.
˓→2*(calorie*1e6)**0.5, 8.2*(calorie*1e6)**0.5])

>>> GE.gammas_infinite_dilution()
[1.1352128394, 1.16803058378]

This matches the solution given of [1.135, 1.168].

Example 2
Benzene and cyclohexane calculation from [3], without interaction parameters.

>>> GE = RegularSolution(T=353, xs=[0.01, 0.99], Vs=[8.90e-05, 1.09e-04], SPs=[9.

˓→2*(calorie/1e-6)**0.5, 8.2*(calorie/1e-6)**0.5])

>>> GE.gammas()
[1.1329295, 1.00001039]

Example 3
Another common model is the Flory-Huggins model. This isn’t implemented as a separate model, but it is
possible to modify the activity coefficient results of RegularSolution to obtain the activity coefficients from
the Flory-Huggins model anyway. ChemSep [4] implements the Flory-Huggins model and calls it the regular
solution model, so results can’t be compared with ChemSep except when making the following manual solution.
The example below uses parameters from ChemSep for ethanol and water.

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>>> GE = RegularSolution(T=298.15, xs=[0.5, 0.5], Vs=[0.05868e-3, 0.01807e-3],␣

˓→SPs=[26140.0, 47860.0])

>>> GE.gammas() # Regular solution activity coefficients

[1.8570955489, 7.464567232]
>>> lngammass = [log(g) for g in GE.gammas()]
>>> thetas = [GE.Vs[i]/sum(GE.xs[i]*GE.Vs[i] for i in range(GE.N)) for i in␣
˓→range(GE.N)]

>>> gammas_flory_huggins = [exp(lngammass[i] + log(thetas[i]) + 1 - thetas[i]) for␣

˓→i in range(GE.N)]

>>> gammas_flory_huggins
[1.672945693, 5.9663471]

This matches the values calculated from ChemSep exactly.

Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
Vs [list[float]] Molar volumes of each compond at a reference temperature (often 298.15 K), [K]
SPs [list[float]] Solubility parameters of each compound; normally at a reference temperature
of 298.15 K, [Pa^0.5]
lambda_coeffs [list[list[float]]] Interaction parameters, [-]

Methods

GE() Calculate and return the excess Gibbs energy of a liq-

uid phase using the regular solution model.
d2GE_dT2() Calculate and return the second temperature deriva-
tive of excess Gibbs energy of a liquid phas.
d2GE_dTdxs() Calculate and return the temperature derivative of
mole fraction derivatives of excess Gibbs energy.
d2GE_dxixjs() Calculate and return the second mole fraction deriva-
tives of excess Gibbs energy of a liquid phase using
the regular solution model.
d3GE_dT3() Calculate and return the third temperature derivative
of excess Gibbs energy of a liquid phase.
d3GE_dxixjxks() Calculate and return the third mole fraction deriva-
tives of excess Gibbs energy.
dGE_dT() Calculate and return the temperature derivative of ex-
cess Gibbs energy of a liquid phase.
dGE_dxs() Calculate and return the mole fraction derivatives of
excess Gibbs energy of a liquid phase using the reg-
ular solution model.
to_T_xs(T, xs) Method to construct a new RegularSolution in-
stance at temperature T, and mole fractions xs with
the same parameters as the existing object.

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GE()
Calculate and return the excess Gibbs energy of a liquid phase using the regular solution model.
∑︀ ∑︀
𝐸 (𝑥𝑚 𝑥𝑛 𝑉𝑚 𝑉𝑛 𝐴𝑚𝑛 )
𝐺 = 𝑚 𝑛∑︀
𝑚 𝑥𝑚 𝑉𝑚

𝐴𝑚𝑛 = 0.5(𝛿𝑚 − 𝛿𝑛 )2 − 𝛿𝑚 𝛿𝑛 𝑘𝑚𝑛

Returns
GE [float] Excess Gibbs energy, [J/mol]
d2GE_dT2()
Calculate and return the second temperature derivative of excess Gibbs energy of a liquid phas.

𝜕 2 𝑔𝐸
=0
𝜕𝑇 2
Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy, [J/(mol*K^2)]
d2GE_dTdxs()
Calculate and return the temperature derivative of mole fraction derivatives of excess Gibbs energy.

𝜕 2 𝑔𝐸
=0
𝜕𝑥𝑖 𝜕𝑇
Returns
d2GE_dTdxs [list[float]] Temperature derivative of mole fraction derivatives of excess
Gibbs energy, [J/(mol*K)]
d2GE_dxixjs()
Calculate and return the second mole fraction derivatives of excess Gibbs energy of a liquid phase using
the regular solution model.
𝐸
𝜕 2 𝐺𝐸 𝑉𝑗 (𝑉𝑖 𝐺𝐸 − 𝐻𝑖𝑗 ) 𝑉𝑖 𝜕𝐺
𝜕𝑥𝑗 𝑉𝑖 𝑉𝑗 [𝛿𝑖 𝛿𝑗 (𝑘𝑗𝑖 + 𝑘𝑖𝑗 ) + (𝛿𝑖 − 𝛿𝑗 )2 ]
= ∑︀ − ∑︀ + ∑︀
𝜕𝑥𝑖 𝜕𝑥𝑗 ( 𝑚 𝑉 𝑚 𝑥𝑚 ) 2 𝑚 𝑉 𝑚 𝑥𝑚 𝑚 𝑉 𝑚 𝑥𝑚

Returns
d2GE_dxixjs [list[list[float]]] Second mole fraction derivatives of excess Gibbs energy,
[J/mol]
d3GE_dT3()
Calculate and return the third temperature derivative of excess Gibbs energy of a liquid phase.

𝜕 3 𝑔𝐸
=0
𝜕𝑇 3
Returns
d3GE_dT3 [float] Third temperature derivative of excess Gibbs energy, [J/(mol*K^3)]
d3GE_dxixjxks()
Calculate and return the third mole fraction derivatives of excess Gibbs energy.
(︁ )︁
𝜕𝐺𝐸 𝜕𝐺𝐸 𝜕 2 𝐺𝐸
3 𝐸
𝜕 𝐺 𝐸
−2𝑉𝑖 𝑉𝑗 𝑉𝑘 𝐺 + 2𝑉𝑗 𝑉𝑘 𝐻𝑖𝑗 𝑉 𝑖 𝑉𝑗 𝜕𝑥𝑘 + 𝑉 𝑘 𝜕𝑥𝑗 𝑉𝑖 𝜕𝑥 𝜕𝑥 𝑉𝑖 𝑉𝑗 𝑉𝑘 [𝛿𝑖 (𝛿𝑗 (𝑘𝑖𝑗 + 𝑘𝑗𝑖 ) + 𝛿𝑘 (𝑘𝑖𝑘
= ∑︀ + ∑︀ − ∑︀ 𝑗 𝑘 − ∑︀
𝜕𝑥𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 ( 𝑚 𝑉𝑚 𝑥𝑚 )3 ( 𝑚 𝑉 𝑚 𝑥𝑚 ) 2 𝑉
𝑚 𝑚 𝑚 𝑥 ( 𝑚𝑉

Returns

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d3GE_dxixjxks [list[list[list[float]]]] Third mole fraction derivatives of excess Gibbs en-

ergy, [J/mol]
dGE_dT()
Calculate and return the temperature derivative of excess Gibbs energy of a liquid phase.

𝜕𝑔 𝐸
=0
𝜕𝑇
Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy, [J/(mol*K)]
dGE_dxs()
Calculate and return the mole fraction derivatives of excess Gibbs energy of a liquid phase using the regular
solution model.
𝜕𝐺𝐸 −𝑉𝑖 𝐺𝐸 + 𝑚 𝑉𝑖 𝑉𝑚 𝑥𝑚 [𝛿𝑖 𝛿𝑚 (𝑘𝑚𝑖 + 𝑘𝑖𝑚 ) + (𝛿𝑖 − 𝛿𝑚 )2 ]
∑︀
= ∑︀
𝜕𝑥𝑖 𝑚 𝑉 𝑚 𝑥𝑚

Returns
dGE_dxs [list[float]] Mole fraction derivatives of excess Gibbs energy, [J/mol]
to_T_xs(T, xs)
Method to construct a new RegularSolution instance at temperature T, and mole fractions xs with the
same parameters as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [RegularSolution] New RegularSolution object at the specified conditions [-]

7.26.2 Regular Solution Regression Calculations

thermo.regular_solution.regular_solution_gammas_binaries(xs, Vs, SPs, Ts, lambda12, lambda21,

gammas=None)
Calculates activity coefficients with the regular solution model at fixed lambda values for a binary system at
a series of mole fractions at specified temperatures. This is used for regression of lambda parameters. This
function is highly optimized, and operates on multiple points at a time.

𝑉1 𝜑22 [︀
(SP1 − SP2 )2 + 𝜆12 SP1 SP2 + 𝜆21 SP1 SP2
]︀
ln 𝛾1 =
𝑅𝑇
𝑉2 𝜑21 [︀
(SP1 − SP2 )2 + 𝜆12 SP1 SP2 + 𝜆21 SP1 SP2
]︀
ln 𝛾2 =
𝑅𝑇
𝑥1 𝑉 1
𝜑1 =
𝑥1 𝑉1 + 𝑥2 𝑉2
𝑥2 𝑉 2
𝜑2 =
𝑥1 𝑉1 + 𝑥2 𝑉2
Parameters
xs [list[float]] Liquid mole fractions of each species in the format x0_0, x1_0, (component 1
point1, component 2 point 1), x0_1, x1_1, (component 1 point2, component 2 point 2), . . .
size pts*2 [-]

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Vs [list[float]] Molar volumes of each of the two components, [m^3/mol]

SPs [list[float]] Solubility parameters of each of the two components, [Pa^0.5]
Ts [flist[float]] Temperatures of each composition point; half the length of xs, [K]
lambda12 [float] lambda parameter for 12, [-]
lambda21 [float] lambda parameter for 21, [-]
gammas [list[float], optional] Array to store the activity coefficient for each species in the liquid
mixture, indexed the same as xs; can be omitted or provided for slightly better performance
[-]
Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, indexed the same
as xs, [-]

Examples

>>> regular_solution_gammas_binaries([.1, .9, 0.3, 0.7, .85, .15], Vs=[7.421e-05, 8.

˓→068e-05], SPs=[19570.2, 18864.7], Ts=[300.0, 400.0, 500.0], lambda12=0.1759,␣

˓→lambda21=0.7991)

[6818.90697, 1.105437, 62.6628, 2.01184, 1.181434, 137.6232]

7.27 Streams (thermo.stream)

class thermo.stream.EnergyStream(Q, medium=None)

Bases: object
Attributes
Hm
Q
energy
energy_calc
medium

Methods

copy

Hm = None
Q = None
copy()

property energy
property energy_calc

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medium = None
class thermo.stream.EquilibriumStream(flasher, *, zs=None, ws=None, Vfls=None, Vfgs=None, ns=None,
ms=None, Qls=None, Qgs=None, n=None, m=None, Q=None,
Ql=None, Qg=None, T=None, P=None, V=None, rho=None,
rho_mass=None, VF=None, H=None, H_mass=None, S=None,
S_mass=None, U=None, U_mass=None, G=None, G_mass=None,
A=None, A_mass=None, energy=None, energy_reactive=None,
H_reactive=None, Vf_TP=None, Q_TP=None, hot_start=None,
existing_flash=None, spec_fun=None)
Bases: thermo.equilibrium.EquilibriumState
Attributes
CASs CAS registration numbers for each component, [-].
Carcinogens Status of each component in cancer causing registries, [-].
Ceilings Ceiling exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
EnthalpySublimations Wrapper to obtain the list of EnthalpySublimations objects of the as-
sociated PropertyCorrelationsPackage.
EnthalpyVaporizations Wrapper to obtain the list of EnthalpyVaporizations objects of the
associated PropertyCorrelationsPackage.
GWPs Global Warming Potentials for each component (impact/mass chemical)/(impact/mass
CO2), [-].
Gfgs Ideal gas standard molar Gibbs free energy of formation for each component, [J/mol].
Gfgs_mass Ideal gas standard Gibbs free energy of formation for each component, [J/kg].
H_calc
Hcs Higher standard molar heats of combustion for each component, [J/mol].
Hcs_lower Lower standard molar heats of combustion for each component, [J/mol].
Hcs_lower_mass Lower standard heats of combustion for each component, [J/kg].
Hcs_mass Higher standard heats of combustion for each component, [J/kg].
HeatCapacityGasMixture Wrapper to obtain the list of HeatCapacityGasMixture objects of
the associated PropertyCorrelationsPackage.
HeatCapacityGases Wrapper to obtain the list of HeatCapacityGases objects of the associated
PropertyCorrelationsPackage.
HeatCapacityLiquidMixture Wrapper to obtain the list of HeatCapacityLiquidMixture ob-
jects of the associated PropertyCorrelationsPackage.
HeatCapacityLiquids Wrapper to obtain the list of HeatCapacityLiquids objects of the asso-
ciated PropertyCorrelationsPackage.
HeatCapacitySolidMixture Wrapper to obtain the list of HeatCapacitySolidMixture objects
of the associated PropertyCorrelationsPackage.
HeatCapacitySolids Wrapper to obtain the list of HeatCapacitySolids objects of the associ-
ated PropertyCorrelationsPackage.
Hf_STPs Standard state molar enthalpies of formation for each component, [J/mol].
Hf_STPs_mass Standard state mass enthalpies of formation for each component, [J/kg].
Hfgs Ideal gas standard molar enthalpies of formation for each component, [J/mol].

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Hfgs_mass Ideal gas standard enthalpies of formation for each component, [J/kg].
Hfus_Tms Molar heats of fusion for each component at their respective melting points, [J/mol].
Hfus_Tms_mass Heats of fusion for each component at their respective melting points, [J/kg].
Hsub_Tts Heats of sublimation for each component at their respective triple points, [J/mol].
Hsub_Tts_mass Heats of sublimation for each component at their respective triple points,
[J/kg].
Hvap_298s Molar heats of vaporization for each component at 298.15 K, [J/mol].
Hvap_298s_mass Heats of vaporization for each component at 298.15 K, [J/kg].
Hvap_Tbs Molar heats of vaporization for each component at their respective normal boiling
points, [J/mol].
Hvap_Tbs_mass Heats of vaporization for each component at their respective normal boiling
points, [J/kg].
IDs Alias of CASs.
InChI_Keys InChI Keys for each component, [-].
InChIs InChI strings for each component, [-].
LF Method to return the liquid fraction of the equilibrium state.
LFLs Lower flammability limits for each component, [-].
MWs Similatiry variables for each component, [g/mol].
N
ODPs Ozone Depletion Potentials for each component (impact/mass chemical)/(impact/mass
CFC-11), [-].
P
PSRK_groups PSRK subgroup: count groups for each component, [-].
P_calc
Parachors Parachors for each component, [N^0.25*m^2.75/mol].
Pcs Critical pressures for each component, [Pa].
PermittivityLiquids Wrapper to obtain the list of PermittivityLiquids objects of the associ-
ated PropertyCorrelationsPackage.
Psat_298s Vapor pressures for each component at 298.15 K, [Pa].
Pts Triple point pressures for each component, [Pa].
PubChems Pubchem IDs for each component, [-].
Q Method to return the actual volumetric flow rate of this phase.
Q_calc Method to return the actual volumetric flow rate of this phase.
Q_liquid_ref
Qg Method to return the volume flow rate of this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref.
Qg_calc Method to return the volume flow rate of this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref.

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Qgs Method to return the volume flow rate of each component in this phase as an ideal gas, using
the configured temperature T_gas_ref and pressure P_gas_ref.
Qgs_calc Method to return the volume flow rate of each component in this phase as an ideal
gas, using the configured temperature T_gas_ref and pressure P_gas_ref.
Ql Method to return the volume flow rate of this phase as an ideal liquid, using the configured
standard molar volumes Vml_STPs.
Ql_calc Method to return the volume flow rate of this phase as an ideal liquid, using the con-
figured standard molar volumes Vml_STPs.
Qls Method to return the volume flow rate of each component in this phase as an ideal liquid,
using the configured V_liquids_ref.
Qls_calc Method to return the volume flow rate of each component in this phase as an ideal
liquid, using the configured V_liquids_ref.
RI_Ts Temperatures at which the refractive indexes were reported for each component, [K].
RIs Refractive indexes for each component, [-].
S0gs Ideal gas absolute molar entropies at 298.15 K at 1 atm for each component, [J/(mol*K)].
S0gs_mass Ideal gas absolute entropies at 298.15 K at 1 atm for each component, [J/(kg*K)].
STELs Short term exposure limits to chemicals (and their units; ppm or mg/m^3), [various].
Sfgs Ideal gas standard molar entropies of formation for each component, [J/(mol*K)].
Sfgs_mass Ideal gas standard entropies of formation for each component, [J/(kg*K)].
Skins Whether each compound can be absorbed through the skin or not, [-].
StielPolars Stiel polar factors for each component, [-].
Stockmayers Lennard-Jones Stockmayer parameters (depth of potential-energy minimum over
k) for each component, [K].
SublimationPressures Wrapper to obtain the list of SublimationPressures objects of the as-
sociated PropertyCorrelationsPackage.
SurfaceTensionMixture Wrapper to obtain the list of SurfaceTensionMixture objects of the
associated PropertyCorrelationsPackage.
SurfaceTensions Wrapper to obtain the list of SurfaceTensions objects of the associated
PropertyCorrelationsPackage.
T
TWAs Time-weighted average exposure limits to chemicals (and their units; ppm or mg/m^3),
[various].
T_calc
Tautoignitions Autoignition temperatures for each component, [K].
Tbs Boiling temperatures for each component, [K].
Tcs Critical temperatures for each component, [K].
Tflashs Flash point temperatures for each component, [K].
ThermalConductivityGasMixture Wrapper to obtain the list of ThermalConductivityGas-
Mixture objects of the associated PropertyCorrelationsPackage.

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ThermalConductivityGases Wrapper to obtain the list of ThermalConductivityGases objects

of the associated PropertyCorrelationsPackage.
ThermalConductivityLiquidMixture Wrapper to obtain the list of ThermalConductiv-
ityLiquidMixture objects of the associated PropertyCorrelationsPackage.
ThermalConductivityLiquids Wrapper to obtain the list of ThermalConductivityLiquids
objects of the associated PropertyCorrelationsPackage.
Tms Melting temperatures for each component, [K].
Tts Triple point temperatures for each component, [K].
UFLs Upper flammability limits for each component, [-].
UNIFAC_Dortmund_groups UNIFAC_Dortmund_group: count groups for each component, [-
].
UNIFAC_Qs UNIFAC Q parameters for each component, [-].
UNIFAC_Rs UNIFAC R parameters for each component, [-].
UNIFAC_groups UNIFAC_group: count groups for each component, [-].
VF Method to return the vapor fraction of the equilibrium state.
VF_calc
Van_der_Waals_areas Unnormalized Van der Waals areas for each component, [m^2/mol].
Van_der_Waals_volumes Unnormalized Van der Waals volumes for each component,
[m^3/mol].
VaporPressures Wrapper to obtain the list of VaporPressures objects of the associated
PropertyCorrelationsPackage.
Vcs Critical molar volumes for each component, [m^3/mol].
Vfgs_calc
Vfls_calc
ViscosityGasMixture Wrapper to obtain the list of ViscosityGasMixture objects of the asso-
ciated PropertyCorrelationsPackage.
ViscosityGases Wrapper to obtain the list of ViscosityGases objects of the associated
PropertyCorrelationsPackage.
ViscosityLiquidMixture Wrapper to obtain the list of ViscosityLiquidMixture objects of the
associated PropertyCorrelationsPackage.
ViscosityLiquids Wrapper to obtain the list of ViscosityLiquids objects of the associated
PropertyCorrelationsPackage.
Vmg_STPs Gas molar volumes for each component at STP; metastable if normally another state,
[m^3/mol].
Vml_60Fs Liquid molar volumes for each component at 60 °F, [m^3/mol].
Vml_STPs Liquid molar volumes for each component at STP, [m^3/mol].
Vml_Tms Liquid molar volumes for each component at their respective melting points,
[m^3/mol].
Vms_Tms Solid molar volumes for each component at their respective melting points, [m^3/mol].

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VolumeGasMixture Wrapper to obtain the list of VolumeGasMixture objects of the associated

PropertyCorrelationsPackage.
VolumeGases Wrapper to obtain the list of VolumeGases objects of the associated
PropertyCorrelationsPackage.
VolumeLiquidMixture Wrapper to obtain the list of VolumeLiquidMixture objects of the as-
sociated PropertyCorrelationsPackage.
VolumeLiquids Wrapper to obtain the list of VolumeLiquids objects of the associated
PropertyCorrelationsPackage.
VolumeSolidMixture Wrapper to obtain the list of VolumeSolidMixture objects of the asso-
ciated PropertyCorrelationsPackage.
VolumeSolids Wrapper to obtain the list of VolumeSolids objects of the associated
PropertyCorrelationsPackage.
Zcs Critical compressibilities for each component, [-].
aliases Aliases for each component, [-].
atomss Breakdown of each component into its elements and their counts, as a dict, [-].
betas
betas_liquids Method to calculate and return the fraction of the liquid phase that each liquid
phase is, by molar phase fraction.
betas_mass Method to calculate and return the mass fraction of all of the phases in the system.
betas_mass_liquids Method to calculate and return the fraction of the liquid phase that each
liquid phase is, by mass phase fraction.
betas_mass_states Method to return the mass phase fractions of each of the three fundamen-
tal types of phases.
betas_states Method to return the molar phase fractions of each of the three fundamental
types of phases.
betas_volume Method to calculate and return the volume fraction of all of the phases in the
system.
betas_volume_liquids Method to calculate and return the fraction of the liquid phase that
each liquid phase is, by volume phase fraction.
betas_volume_states Method to return the volume phase fractions of each of the three fun-
damental types of phases.
bulk
charges Charge number (valence) for each component, [-].
composition_specified Always needs a composition
conductivities Electrical conductivities for each component, [S/m].
conductivity_Ts Temperatures at which the electrical conductivities for each component
were measured, [K].
constants
correlations
dipoles Dipole moments for each component, [debye].

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economic_statuses Status of each component in in relation to import and export from various
regions, [-].
energy Method to return the energy (enthalpy times flow rate) of this phase.
energy_calc Method to return the energy (enthalpy times flow rate) of this phase.
energy_reactive Method to return the reactive energy (reactive enthalpy times flow rate) of
this phase.
energy_reactive_calc Method to return the reactive energy (reactive enthalpy times flow
rate) of this phase.
flash_convergence
flash_specs
flasher
flow_specified Always needs a flow specified
formulas Formulas of each component, [-].
gas
gas_beta
gas_count
heaviest_liquid The liquid-like phase with the highest mass density, [-]
legal_statuses Status of each component in in relation to import and export rules from var-
ious regions, [-].
lightest_liquid The liquid-like phase with the lowest mass density, [-]
liquid0
liquid1
liquid2
liquid_bulk
liquid_count
liquid_zs
liquids
liquids_betas
logPs Octanol-water partition coefficients for each component, [-].
m_calc
molecular_diameters Lennard-Jones molecular diameters for each component, [angstrom].
ms_calc Method to return the mass flow rates of each component in this phase.
n_calc
names Names for each component, [-].
non_pressure_spec_specified Cannot have a stream without an energy-type spec.
ns_calc Method to return the molar flow rates of each component in this phase.
omegas Acentric factors for each component, [-].

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phase Method to calculate and return a string representing the phase of the mixture.
phase_STPs Standard states (‘g’, ‘l’, or ‘s’) for each component, [-].
phase_count
phases
quality Method to return the mass vapor fraction of the equilibrium state.
rhocs Molar densities at the critical point for each component, [mol/m^3].
rhocs_mass Densities at the critical point for each component, [kg/m^3].
rhog_STPs Molar gas densities at STP for each component; metastable if normally another state,
[mol/m^3].
rhog_STPs_mass Gas densities at STP for each component; metastable if normally another
state, [kg/m^3].
rhol_60Fs Liquid molar densities for each component at 60 °F, [mol/m^3].
rhol_60Fs_mass Liquid mass densities for each component at 60 °F, [kg/m^3].
rhol_STPs Molar liquid densities at STP for each component, [mol/m^3].
rhol_STPs_mass Liquid densities at STP for each component, [kg/m^3].
rhos_Tms Solid molar densities for each component at their respective melting points,
[mol/m^3].
rhos_Tms_mass Solid mass densities for each component at their melting point, [kg/m^3].
settings
sigma_STPs Liquid-air surface tensions at 298.15 K and the higher of 101325 Pa or the satura-
tion pressure, [N/m].
sigma_Tbs Liquid-air surface tensions at the normal boiling point and 101325 Pa, [N/m].
sigma_Tms Liquid-air surface tensions at the melting point and 101325 Pa, [N/m].
similarity_variables Similarity variables for each component, [mol/g].
smiless SMILES identifiers for each component, [-].
solid_bulk
solid_count
solids
solids_betas
solubility_parameters Solubility parameters for each component at 298.15 K, [Pa^0.5].
specified_composition_vars number of composition variables
specified_flow_vars Always needs only one flow specified
specified_state_vars Always needs two states
state_specified Always needs a state
state_specs Returns a list of tuples of (state_variable, state_value) representing the thermo-
dynamic state of the system.
water_index The index of the component water in the components.
water_phase The liquid-like phase with the highest water mole fraction, [-]

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water_phase_index The liquid-like phase with the highest mole fraction of water, [-]
ws_calc
zs
zs_calc

Methods

A() Method to calculate and return the Helmholtz energy

of the phase.
API([phase]) Method to calculate and return the API of the phase.
A_dep() Method to calculate and return the departure
Helmholtz energy of the phase.
A_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas Helmholtz energy of this phase
and the Helmholtz energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
A_dep_mass() Method to calculate and return the departure mass
Helmholtz energy of the phase.
A_flow([phase]) Method to return the flow rate of Helmholtz energy
of this phase.
A_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas
Helmholtz energy of formation of the phase (as if
the phase was an ideal gas).
A_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass Helmholtz energy of the phase.
A_ideal_gas([phase]) Method to calculate and return the ideal-gas
Helmholtz energy of the phase.
A_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Helmholtz energy of the phase.
A_mass([phase]) Method to calculate and return mass Helmholtz en-
ergy of the phase.
A_reactive() Method to calculate and return the Helmholtz free en-
ergy of the phase on a reactive basis.
A_reactive_mass() Method to calculate and return mass Helmholtz en-
ergy on a reactive basis of the phase.
Actinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Actinium, [atoms/s]
Actinium_atom_flow() Method to calculate and return the mole flow that is
Actinium, [mol/s]
Actinium_atom_fraction() Method to calculate and return the mole fraction that
is Actinium element, [-]
Actinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Actinium element, [kg/s]
Actinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Actinium element, [-]
Aluminium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Aluminium, [atoms/s]
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Aluminium_atom_flow() Method to calculate and return the mole flow that is
Aluminium, [mol/s]
Aluminium_atom_fraction() Method to calculate and return the mole fraction that
is Aluminium element, [-]
Aluminium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Aluminium element, [kg/s]
Aluminium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Aluminium element, [-]
Americium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Americium, [atoms/s]
Americium_atom_flow() Method to calculate and return the mole flow that is
Americium, [mol/s]
Americium_atom_fraction() Method to calculate and return the mole fraction that
is Americium element, [-]
Americium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Americium element, [kg/s]
Americium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Americium element, [-]
Antimony_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Antimony, [atoms/s]
Antimony_atom_flow() Method to calculate and return the mole flow that is
Antimony, [mol/s]
Antimony_atom_fraction() Method to calculate and return the mole fraction that
is Antimony element, [-]
Antimony_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Antimony element, [kg/s]
Antimony_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Antimony element, [-]
Argon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Argon, [atoms/s]
Argon_atom_flow() Method to calculate and return the mole flow that is
Argon, [mol/s]
Argon_atom_fraction() Method to calculate and return the mole fraction that
is Argon element, [-]
Argon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Argon element, [kg/s]
Argon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Argon element, [-]
Arsenic_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Arsenic, [atoms/s]
Arsenic_atom_flow() Method to calculate and return the mole flow that is
Arsenic, [mol/s]
Arsenic_atom_fraction() Method to calculate and return the mole fraction that
is Arsenic element, [-]
Arsenic_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Arsenic element, [kg/s]
Arsenic_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Arsenic element, [-]
Astatine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Astatine, [atoms/s]
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Astatine_atom_flow() Method to calculate and return the mole flow that is
Astatine, [mol/s]
Astatine_atom_fraction() Method to calculate and return the mole fraction that
is Astatine element, [-]
Astatine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Astatine element, [kg/s]
Astatine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Astatine element, [-]
Barium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Barium, [atoms/s]
Barium_atom_flow() Method to calculate and return the mole flow that is
Barium, [mol/s]
Barium_atom_fraction() Method to calculate and return the mole fraction that
is Barium element, [-]
Barium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Barium element, [kg/s]
Barium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Barium element, [-]
Berkelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Berkelium, [atoms/s]
Berkelium_atom_flow() Method to calculate and return the mole flow that is
Berkelium, [mol/s]
Berkelium_atom_fraction() Method to calculate and return the mole fraction that
is Berkelium element, [-]
Berkelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Berkelium element, [kg/s]
Berkelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Berkelium element, [-]
Beryllium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Beryllium, [atoms/s]
Beryllium_atom_flow() Method to calculate and return the mole flow that is
Beryllium, [mol/s]
Beryllium_atom_fraction() Method to calculate and return the mole fraction that
is Beryllium element, [-]
Beryllium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Beryllium element, [kg/s]
Beryllium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Beryllium element, [-]
Bismuth_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bismuth, [atoms/s]
Bismuth_atom_flow() Method to calculate and return the mole flow that is
Bismuth, [mol/s]
Bismuth_atom_fraction() Method to calculate and return the mole fraction that
is Bismuth element, [-]
Bismuth_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bismuth element, [kg/s]
Bismuth_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bismuth element, [-]
Bohrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bohrium, [atoms/s]
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Bohrium_atom_flow() Method to calculate and return the mole flow that is
Bohrium, [mol/s]
Bohrium_atom_fraction() Method to calculate and return the mole fraction that
is Bohrium element, [-]
Bohrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bohrium element, [kg/s]
Bohrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bohrium element, [-]
Boron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Boron, [atoms/s]
Boron_atom_flow() Method to calculate and return the mole flow that is
Boron, [mol/s]
Boron_atom_fraction() Method to calculate and return the mole fraction that
is Boron element, [-]
Boron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Boron element, [kg/s]
Boron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Boron element, [-]
Bromine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Bromine, [atoms/s]
Bromine_atom_flow() Method to calculate and return the mole flow that is
Bromine, [mol/s]
Bromine_atom_fraction() Method to calculate and return the mole fraction that
is Bromine element, [-]
Bromine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Bromine element, [kg/s]
Bromine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Bromine element, [-]
Cadmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cadmium, [atoms/s]
Cadmium_atom_flow() Method to calculate and return the mole flow that is
Cadmium, [mol/s]
Cadmium_atom_fraction() Method to calculate and return the mole fraction that
is Cadmium element, [-]
Cadmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cadmium element, [kg/s]
Cadmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cadmium element, [-]
Caesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Caesium, [atoms/s]
Caesium_atom_flow() Method to calculate and return the mole flow that is
Caesium, [mol/s]
Caesium_atom_fraction() Method to calculate and return the mole fraction that
is Caesium element, [-]
Caesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Caesium element, [kg/s]
Caesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Caesium element, [-]
Calcium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Calcium, [atoms/s]
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Calcium_atom_flow() Method to calculate and return the mole flow that is
Calcium, [mol/s]
Calcium_atom_fraction() Method to calculate and return the mole fraction that
is Calcium element, [-]
Calcium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Calcium element, [kg/s]
Calcium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Calcium element, [-]
Californium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Californium, [atoms/s]
Californium_atom_flow() Method to calculate and return the mole flow that is
Californium, [mol/s]
Californium_atom_fraction() Method to calculate and return the mole fraction that
is Californium element, [-]
Californium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Californium element, [kg/s]
Californium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Californium element, [-]
Carbon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Carbon, [atoms/s]
Carbon_atom_flow() Method to calculate and return the mole flow that is
Carbon, [mol/s]
Carbon_atom_fraction() Method to calculate and return the mole fraction that
is Carbon element, [-]
Carbon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Carbon element, [kg/s]
Carbon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Carbon element, [-]
Cerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cerium, [atoms/s]
Cerium_atom_flow() Method to calculate and return the mole flow that is
Cerium, [mol/s]
Cerium_atom_fraction() Method to calculate and return the mole fraction that
is Cerium element, [-]
Cerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cerium element, [kg/s]
Cerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cerium element, [-]
Chlorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chlorine, [atoms/s]
Chlorine_atom_flow() Method to calculate and return the mole flow that is
Chlorine, [mol/s]
Chlorine_atom_fraction() Method to calculate and return the mole fraction that
is Chlorine element, [-]
Chlorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chlorine element, [kg/s]
Chlorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chlorine element, [-]
Chromium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Chromium, [atoms/s]
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Chromium_atom_flow() Method to calculate and return the mole flow that is
Chromium, [mol/s]
Chromium_atom_fraction() Method to calculate and return the mole fraction that
is Chromium element, [-]
Chromium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Chromium element, [kg/s]
Chromium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Chromium element, [-]
Cobalt_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Cobalt, [atoms/s]
Cobalt_atom_flow() Method to calculate and return the mole flow that is
Cobalt, [mol/s]
Cobalt_atom_fraction() Method to calculate and return the mole fraction that
is Cobalt element, [-]
Cobalt_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Cobalt element, [kg/s]
Cobalt_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Cobalt element, [-]
Copernicium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copernicium, [atoms/s]
Copernicium_atom_flow() Method to calculate and return the mole flow that is
Copernicium, [mol/s]
Copernicium_atom_fraction() Method to calculate and return the mole fraction that
is Copernicium element, [-]
Copernicium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copernicium element, [kg/s]
Copernicium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copernicium element, [-]
Copper_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Copper, [atoms/s]
Copper_atom_flow() Method to calculate and return the mole flow that is
Copper, [mol/s]
Copper_atom_fraction() Method to calculate and return the mole fraction that
is Copper element, [-]
Copper_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Copper element, [kg/s]
Copper_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Copper element, [-]
Cp() Method to calculate and return the constant-
temperature and constant phase-fraction heat
capacity of the bulk phase.
Cp_Cv_ratio() Method to calculate and return the Cp/Cv ratio of the
phase.
Cp_Cv_ratio_ideal_gas([phase]) Method to calculate and return the ratio of the ideal-
gas heat capacity to its constant-volume heat capac-
ity.
Cp_dep([phase]) Method to calculate and return the difference between
the actual Cp and the ideal-gas heat capacity 𝐶𝑝𝑖𝑔 of
the phase.
Cp_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
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Cp_ideal_gas([phase]) Method to calculate and return the ideal-gas heat ca-
pacity of the phase.
Cp_ideal_gas_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cp_mass([phase]) Method to calculate and return mass constant pres-
sure heat capacity of the phase.
Cpgs() Method to calculate and return the pure-component
ideal gas heat capacities of each species from the
thermo.heat_capacity.HeatCapacityGas ob-
jects.
Cpls() Method to calculate and return the pure-component
liquid temperature-dependent heat capacities of
each species from the thermo.heat_capacity.
HeatCapacityLiquid objects.
Cpss() Method to calculate and return the pure-component
solid heat capacities of each species from the
thermo.heat_capacity.HeatCapacitySolid
objects.
Curium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Curium, [atoms/s]
Curium_atom_flow() Method to calculate and return the mole flow that is
Curium, [mol/s]
Curium_atom_fraction() Method to calculate and return the mole fraction that
is Curium element, [-]
Curium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Curium element, [kg/s]
Curium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Curium element, [-]
Cv() Method to calculate and return the constant-volume
heat capacity Cv of the phase.
Cv_dep([phase]) Method to calculate and return the difference between
the actual Cv and the ideal-gas constant volume heat
capacity 𝐶𝑣𝑖𝑔 of the phase.
Cv_dep_mass() Method to calculate and return mass constant pres-
sure departure heat capacity of the phase.
Cv_ideal_gas([phase]) Method to calculate and return the ideal-gas constant
volume heat capacity of the phase.
Cv_mass([phase]) Method to calculate and return mass constant volume
heat capacity of the phase.
Darmstadtium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Darmstadtium, [atoms/s]
Darmstadtium_atom_flow() Method to calculate and return the mole flow that is
Darmstadtium, [mol/s]
Darmstadtium_atom_fraction() Method to calculate and return the mole fraction that
is Darmstadtium element, [-]
Darmstadtium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Darmstadtium element, [kg/s]
Darmstadtium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Darmstadtium element, [-]
Dubnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dubnium, [atoms/s]
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Dubnium_atom_flow() Method to calculate and return the mole flow that is
Dubnium, [mol/s]
Dubnium_atom_fraction() Method to calculate and return the mole fraction that
is Dubnium element, [-]
Dubnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dubnium element, [kg/s]
Dubnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dubnium element, [-]
Dysprosium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Dysprosium, [atoms/s]
Dysprosium_atom_flow() Method to calculate and return the mole flow that is
Dysprosium, [mol/s]
Dysprosium_atom_fraction() Method to calculate and return the mole fraction that
is Dysprosium element, [-]
Dysprosium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Dysprosium element, [kg/s]
Dysprosium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Dysprosium element, [-]
Einsteinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Einsteinium, [atoms/s]
Einsteinium_atom_flow() Method to calculate and return the mole flow that is
Einsteinium, [mol/s]
Einsteinium_atom_fraction() Method to calculate and return the mole fraction that
is Einsteinium element, [-]
Einsteinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Einsteinium element, [kg/s]
Einsteinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Einsteinium element, [-]
Erbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Erbium, [atoms/s]
Erbium_atom_flow() Method to calculate and return the mole flow that is
Erbium, [mol/s]
Erbium_atom_fraction() Method to calculate and return the mole fraction that
is Erbium element, [-]
Erbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Erbium element, [kg/s]
Erbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Erbium element, [-]
Europium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Europium, [atoms/s]
Europium_atom_flow() Method to calculate and return the mole flow that is
Europium, [mol/s]
Europium_atom_fraction() Method to calculate and return the mole fraction that
is Europium element, [-]
Europium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Europium element, [kg/s]
Europium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Europium element, [-]
Fermium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fermium, [atoms/s]
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Fermium_atom_flow() Method to calculate and return the mole flow that is
Fermium, [mol/s]
Fermium_atom_fraction() Method to calculate and return the mole fraction that
is Fermium element, [-]
Fermium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fermium element, [kg/s]
Fermium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fermium element, [-]
Flerovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Flerovium, [atoms/s]
Flerovium_atom_flow() Method to calculate and return the mole flow that is
Flerovium, [mol/s]
Flerovium_atom_fraction() Method to calculate and return the mole fraction that
is Flerovium element, [-]
Flerovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Flerovium element, [kg/s]
Flerovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Flerovium element, [-]
Fluorine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Fluorine, [atoms/s]
Fluorine_atom_flow() Method to calculate and return the mole flow that is
Fluorine, [mol/s]
Fluorine_atom_fraction() Method to calculate and return the mole fraction that
is Fluorine element, [-]
Fluorine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Fluorine element, [kg/s]
Fluorine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Fluorine element, [-]
Francium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Francium, [atoms/s]
Francium_atom_flow() Method to calculate and return the mole flow that is
Francium, [mol/s]
Francium_atom_fraction() Method to calculate and return the mole fraction that
is Francium element, [-]
Francium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Francium element, [kg/s]
Francium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Francium element, [-]
G() Method to calculate and return the Gibbs free energy
of the phase.
G_dep() Method to calculate and return the departure Gibbs
free energy of the phase.
G_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas Gibbs free energy of this phase
and the actual Gibbs free energy of the phase This
method is only available when the phase is linked to
an EquilibriumStream.
G_dep_mass() Method to calculate and return the mass departure
Gibbs free energy of the phase.
G_flow([phase]) Method to return the flow rate of Gibbs free energy
of this phase.
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G_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas Gibbs
free energy of formation of the phase (as if the phase
was an ideal gas).
G_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation Gibbs free energy of the phase.
G_ideal_gas([phase]) Method to calculate and return the ideal-gas Gibbs
free energy of the phase.
G_ideal_gas_mass() Method to calculate and return the mass ideal-gas
Gibbs free energy of the phase.
G_mass([phase]) Method to calculate and return mass Gibbs energy of
the phase.
G_min_criteria() Method to calculate and return the Gibbs energy cri-
teria required for comparing phase stability.
G_reactive() Method to calculate and return the Gibbs free energy
of the phase on a reactive basis.
G_reactive_mass() Method to calculate and return mass Gibbs free en-
ergy on a reactive basis of the phase.
Gadolinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gadolinium, [atoms/s]
Gadolinium_atom_flow() Method to calculate and return the mole flow that is
Gadolinium, [mol/s]
Gadolinium_atom_fraction() Method to calculate and return the mole fraction that
is Gadolinium element, [-]
Gadolinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gadolinium element, [kg/s]
Gadolinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gadolinium element, [-]
Gallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gallium, [atoms/s]
Gallium_atom_flow() Method to calculate and return the mole flow that is
Gallium, [mol/s]
Gallium_atom_fraction() Method to calculate and return the mole fraction that
is Gallium element, [-]
Gallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gallium element, [kg/s]
Gallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gallium element, [-]
Germanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Germanium, [atoms/s]
Germanium_atom_flow() Method to calculate and return the mole flow that is
Germanium, [mol/s]
Germanium_atom_fraction() Method to calculate and return the mole fraction that
is Germanium element, [-]
Germanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Germanium element, [kg/s]
Germanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Germanium element, [-]
Gold_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Gold, [atoms/s]
Gold_atom_flow() Method to calculate and return the mole flow that is
Gold, [mol/s]
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Gold_atom_fraction() Method to calculate and return the mole fraction that
is Gold element, [-]
Gold_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Gold element, [kg/s]
Gold_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Gold element, [-]
H() Method to calculate and return the constant-
temperature and constant phase-fraction enthalpy of
the bulk phase.
H_C_ratio([phase]) Method to calculate and return the atomic ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_C_ratio_mass([phase]) Method to calculate and return the mass ratio of hy-
drogen atoms to carbon atoms, based on the current
composition of the phase.
H_dep([phase]) Method to calculate and return the difference between
the actual H and the ideal-gas enthalpy of the phase.
H_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas energy of this phase and the ac-
tual energy of the phase This method is only available
when the phase is linked to an EquilibriumStream.
H_dep_mass() Method to calculate and return the mass departure en-
thalpy of the phase.
H_flow([phase]) Method to return the flow rate of enthalpy of this
phase.
H_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas enthalpy
of formation of the phase (as if the phase was an ideal
gas).
H_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation enthalpy of the phase.
H_ideal_gas([phase]) Method to calculate and return the ideal-gas enthalpy
of the phase.
H_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
thalpy of the phase.
H_mass([phase]) Method to calculate and return mass enthalpy of the
phase.
H_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
enthalpy of the bulk phase.
H_reactive_mass() Method to calculate and return mass enthalpy on a
reactive basis of the phase.
Hafnium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hafnium, [atoms/s]
Hafnium_atom_flow() Method to calculate and return the mole flow that is
Hafnium, [mol/s]
Hafnium_atom_fraction() Method to calculate and return the mole fraction that
is Hafnium element, [-]
Hafnium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hafnium element, [kg/s]
Hafnium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hafnium element, [-]
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Hassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hassium, [atoms/s]
Hassium_atom_flow() Method to calculate and return the mole flow that is
Hassium, [mol/s]
Hassium_atom_fraction() Method to calculate and return the mole fraction that
is Hassium element, [-]
Hassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hassium element, [kg/s]
Hassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hassium element, [-]
Hc([phase]) Method to calculate and return the molar ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_lower([phase]) Method to calculate and return the molar ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_mass([phase]) Method to calculate and return the mass ideal-gas
lower heat of combustion of the object, [J/mol]
Hc_lower_normal([phase]) Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_lower_standard([phase]) Method to calculate and return the volumetric ideal-
gas lower heat of combustion of the object using the
standard gas volume, [J/m^3]
Hc_mass([phase]) Method to calculate and return the mass ideal-gas
higher heat of combustion of the object, [J/mol]
Hc_normal([phase]) Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
normal gas volume, [J/m^3]
Hc_standard([phase]) Method to calculate and return the volumetric ideal-
gas higher heat of combustion of the object using the
standard gas volume, [J/m^3]
Helium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Helium, [atoms/s]
Helium_atom_flow() Method to calculate and return the mole flow that is
Helium, [mol/s]
Helium_atom_fraction() Method to calculate and return the mole fraction that
is Helium element, [-]
Helium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Helium element, [kg/s]
Helium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Helium element, [-]
Holmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Holmium, [atoms/s]
Holmium_atom_flow() Method to calculate and return the mole flow that is
Holmium, [mol/s]
Holmium_atom_fraction() Method to calculate and return the mole fraction that
is Holmium element, [-]
Holmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Holmium element, [kg/s]
Holmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Holmium element, [-]
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Hsubs() Method to calculate and return the pure-component
enthalpy of sublimation of each species from the
thermo.phase_change.EnthalpySublimation
objects.
Hvaps() Method to calculate and return the pure-
component enthalpy of vaporization of each
species from the thermo.phase_change.
EnthalpyVaporization objects.
Hydrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Hydrogen, [atoms/s]
Hydrogen_atom_flow() Method to calculate and return the mole flow that is
Hydrogen, [mol/s]
Hydrogen_atom_fraction() Method to calculate and return the mole fraction that
is Hydrogen element, [-]
Hydrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Hydrogen element, [kg/s]
Hydrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Hydrogen element, [-]
Indium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Indium, [atoms/s]
Indium_atom_flow() Method to calculate and return the mole flow that is
Indium, [mol/s]
Indium_atom_fraction() Method to calculate and return the mole fraction that
is Indium element, [-]
Indium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Indium element, [kg/s]
Indium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Indium element, [-]
Iodine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iodine, [atoms/s]
Iodine_atom_flow() Method to calculate and return the mole flow that is
Iodine, [mol/s]
Iodine_atom_fraction() Method to calculate and return the mole fraction that
is Iodine element, [-]
Iodine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iodine element, [kg/s]
Iodine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iodine element, [-]
Iridium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iridium, [atoms/s]
Iridium_atom_flow() Method to calculate and return the mole flow that is
Iridium, [mol/s]
Iridium_atom_fraction() Method to calculate and return the mole fraction that
is Iridium element, [-]
Iridium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iridium element, [kg/s]
Iridium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iridium element, [-]
Iron_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Iron, [atoms/s]
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Iron_atom_flow() Method to calculate and return the mole flow that is
Iron, [mol/s]
Iron_atom_fraction() Method to calculate and return the mole fraction that
is Iron element, [-]
Iron_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Iron element, [kg/s]
Iron_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Iron element, [-]
Joule_Thomson() Method to calculate and return the Joule-Thomson
coefficient of the bulk according to the selected cal-
culation methodology.
Krypton_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Krypton, [atoms/s]
Krypton_atom_flow() Method to calculate and return the mole flow that is
Krypton, [mol/s]
Krypton_atom_fraction() Method to calculate and return the mole fraction that
is Krypton element, [-]
Krypton_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Krypton element, [kg/s]
Krypton_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Krypton element, [-]
Ks(phase[, phase_ref]) Method to calculate and return the K-values of each
phase.
Lanthanum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lanthanum, [atoms/s]
Lanthanum_atom_flow() Method to calculate and return the mole flow that is
Lanthanum, [mol/s]
Lanthanum_atom_fraction() Method to calculate and return the mole fraction that
is Lanthanum element, [-]
Lanthanum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lanthanum element, [kg/s]
Lanthanum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lanthanum element, [-]
Lawrencium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lawrencium, [atoms/s]
Lawrencium_atom_flow() Method to calculate and return the mole flow that is
Lawrencium, [mol/s]
Lawrencium_atom_fraction() Method to calculate and return the mole fraction that
is Lawrencium element, [-]
Lawrencium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lawrencium element, [kg/s]
Lawrencium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lawrencium element, [-]
Lead_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lead, [atoms/s]
Lead_atom_flow() Method to calculate and return the mole flow that is
Lead, [mol/s]
Lead_atom_fraction() Method to calculate and return the mole fraction that
is Lead element, [-]
Lead_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lead element, [kg/s]
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Lead_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lead element, [-]
Lithium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lithium, [atoms/s]
Lithium_atom_flow() Method to calculate and return the mole flow that is
Lithium, [mol/s]
Lithium_atom_fraction() Method to calculate and return the mole fraction that
is Lithium element, [-]
Lithium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lithium element, [kg/s]
Lithium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lithium element, [-]
Livermorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Livermorium, [atoms/s]
Livermorium_atom_flow() Method to calculate and return the mole flow that is
Livermorium, [mol/s]
Livermorium_atom_fraction() Method to calculate and return the mole fraction that
is Livermorium element, [-]
Livermorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Livermorium element, [kg/s]
Livermorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Livermorium element, [-]
Lutetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Lutetium, [atoms/s]
Lutetium_atom_flow() Method to calculate and return the mole flow that is
Lutetium, [mol/s]
Lutetium_atom_fraction() Method to calculate and return the mole fraction that
is Lutetium element, [-]
Lutetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Lutetium element, [kg/s]
Lutetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Lutetium element, [-]
MW([phase]) Method to calculate and return the molecular weight
of the phase.
Magnesium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Magnesium, [atoms/s]
Magnesium_atom_flow() Method to calculate and return the mole flow that is
Magnesium, [mol/s]
Magnesium_atom_fraction() Method to calculate and return the mole fraction that
is Magnesium element, [-]
Magnesium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Magnesium element, [kg/s]
Magnesium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Magnesium element, [-]
Manganese_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Manganese, [atoms/s]
Manganese_atom_flow() Method to calculate and return the mole flow that is
Manganese, [mol/s]
Manganese_atom_fraction() Method to calculate and return the mole fraction that
is Manganese element, [-]
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Manganese_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Manganese element, [kg/s]
Manganese_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Manganese element, [-]
Meitnerium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Meitnerium, [atoms/s]
Meitnerium_atom_flow() Method to calculate and return the mole flow that is
Meitnerium, [mol/s]
Meitnerium_atom_fraction() Method to calculate and return the mole fraction that
is Meitnerium element, [-]
Meitnerium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Meitnerium element, [kg/s]
Meitnerium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Meitnerium element, [-]
Mendelevium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mendelevium, [atoms/s]
Mendelevium_atom_flow() Method to calculate and return the mole flow that is
Mendelevium, [mol/s]
Mendelevium_atom_fraction() Method to calculate and return the mole fraction that
is Mendelevium element, [-]
Mendelevium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mendelevium element, [kg/s]
Mendelevium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mendelevium element, [-]
Mercury_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Mercury, [atoms/s]
Mercury_atom_flow() Method to calculate and return the mole flow that is
Mercury, [mol/s]
Mercury_atom_fraction() Method to calculate and return the mole fraction that
is Mercury element, [-]
Mercury_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Mercury element, [kg/s]
Mercury_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Mercury element, [-]
Molybdenum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Molybdenum, [atoms/s]
Molybdenum_atom_flow() Method to calculate and return the mole flow that is
Molybdenum, [mol/s]
Molybdenum_atom_fraction() Method to calculate and return the mole fraction that
is Molybdenum element, [-]
Molybdenum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Molybdenum element, [kg/s]
Molybdenum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Molybdenum element, [-]
Moscovium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Moscovium, [atoms/s]
Moscovium_atom_flow() Method to calculate and return the mole flow that is
Moscovium, [mol/s]
Moscovium_atom_fraction() Method to calculate and return the mole fraction that
is Moscovium element, [-]
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Moscovium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Moscovium element, [kg/s]
Moscovium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Moscovium element, [-]
Neodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neodymium, [atoms/s]
Neodymium_atom_flow() Method to calculate and return the mole flow that is
Neodymium, [mol/s]
Neodymium_atom_fraction() Method to calculate and return the mole fraction that
is Neodymium element, [-]
Neodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neodymium element, [kg/s]
Neodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neodymium element, [-]
Neon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neon, [atoms/s]
Neon_atom_flow() Method to calculate and return the mole flow that is
Neon, [mol/s]
Neon_atom_fraction() Method to calculate and return the mole fraction that
is Neon element, [-]
Neon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neon element, [kg/s]
Neon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neon element, [-]
Neptunium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Neptunium, [atoms/s]
Neptunium_atom_flow() Method to calculate and return the mole flow that is
Neptunium, [mol/s]
Neptunium_atom_fraction() Method to calculate and return the mole fraction that
is Neptunium element, [-]
Neptunium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Neptunium element, [kg/s]
Neptunium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Neptunium element, [-]
Nickel_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nickel, [atoms/s]
Nickel_atom_flow() Method to calculate and return the mole flow that is
Nickel, [mol/s]
Nickel_atom_fraction() Method to calculate and return the mole fraction that
is Nickel element, [-]
Nickel_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nickel element, [kg/s]
Nickel_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nickel element, [-]
Nihonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nihonium, [atoms/s]
Nihonium_atom_flow() Method to calculate and return the mole flow that is
Nihonium, [mol/s]
Nihonium_atom_fraction() Method to calculate and return the mole fraction that
is Nihonium element, [-]
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Nihonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nihonium element, [kg/s]
Nihonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nihonium element, [-]
Niobium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Niobium, [atoms/s]
Niobium_atom_flow() Method to calculate and return the mole flow that is
Niobium, [mol/s]
Niobium_atom_fraction() Method to calculate and return the mole fraction that
is Niobium element, [-]
Niobium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Niobium element, [kg/s]
Niobium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Niobium element, [-]
Nitrogen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nitrogen, [atoms/s]
Nitrogen_atom_flow() Method to calculate and return the mole flow that is
Nitrogen, [mol/s]
Nitrogen_atom_fraction() Method to calculate and return the mole fraction that
is Nitrogen element, [-]
Nitrogen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nitrogen element, [kg/s]
Nitrogen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nitrogen element, [-]
Nobelium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Nobelium, [atoms/s]
Nobelium_atom_flow() Method to calculate and return the mole flow that is
Nobelium, [mol/s]
Nobelium_atom_fraction() Method to calculate and return the mole fraction that
is Nobelium element, [-]
Nobelium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Nobelium element, [kg/s]
Nobelium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Nobelium element, [-]
Oganesson_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oganesson, [atoms/s]
Oganesson_atom_flow() Method to calculate and return the mole flow that is
Oganesson, [mol/s]
Oganesson_atom_fraction() Method to calculate and return the mole fraction that
is Oganesson element, [-]
Oganesson_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oganesson element, [kg/s]
Oganesson_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oganesson element, [-]
Osmium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Osmium, [atoms/s]
Osmium_atom_flow() Method to calculate and return the mole flow that is
Osmium, [mol/s]
Osmium_atom_fraction() Method to calculate and return the mole fraction that
is Osmium element, [-]
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Osmium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Osmium element, [kg/s]
Osmium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Osmium element, [-]
Oxygen_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Oxygen, [atoms/s]
Oxygen_atom_flow() Method to calculate and return the mole flow that is
Oxygen, [mol/s]
Oxygen_atom_fraction() Method to calculate and return the mole fraction that
is Oxygen element, [-]
Oxygen_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Oxygen element, [kg/s]
Oxygen_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Oxygen element, [-]
PIP() Method to calculate and return the phase identifica-
tion parameter of the phase.
Palladium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Palladium, [atoms/s]
Palladium_atom_flow() Method to calculate and return the mole flow that is
Palladium, [mol/s]
Palladium_atom_fraction() Method to calculate and return the mole fraction that
is Palladium element, [-]
Palladium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Palladium element, [kg/s]
Palladium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Palladium element, [-]
Phosphorus_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Phosphorus, [atoms/s]
Phosphorus_atom_flow() Method to calculate and return the mole flow that is
Phosphorus, [mol/s]
Phosphorus_atom_fraction() Method to calculate and return the mole fraction that
is Phosphorus element, [-]
Phosphorus_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Phosphorus element, [kg/s]
Phosphorus_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Phosphorus element, [-]
Platinum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Platinum, [atoms/s]
Platinum_atom_flow() Method to calculate and return the mole flow that is
Platinum, [mol/s]
Platinum_atom_fraction() Method to calculate and return the mole fraction that
is Platinum element, [-]
Platinum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Platinum element, [kg/s]
Platinum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Platinum element, [-]
Plutonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Plutonium, [atoms/s]
Plutonium_atom_flow() Method to calculate and return the mole flow that is
Plutonium, [mol/s]
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Plutonium_atom_fraction() Method to calculate and return the mole fraction that
is Plutonium element, [-]
Plutonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Plutonium element, [kg/s]
Plutonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Plutonium element, [-]
Pmc([phase]) Method to calculate and return the mechanical criti-
cal pressure of the phase.
Polonium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Polonium, [atoms/s]
Polonium_atom_flow() Method to calculate and return the mole flow that is
Polonium, [mol/s]
Polonium_atom_fraction() Method to calculate and return the mole fraction that
is Polonium element, [-]
Polonium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Polonium element, [kg/s]
Polonium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Polonium element, [-]
Potassium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Potassium, [atoms/s]
Potassium_atom_flow() Method to calculate and return the mole flow that is
Potassium, [mol/s]
Potassium_atom_fraction() Method to calculate and return the mole fraction that
is Potassium element, [-]
Potassium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Potassium element, [kg/s]
Potassium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Potassium element, [-]
Prandtl() Method to calculate and return the Prandtl number of
the phase
Praseodymium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Praseodymium, [atoms/s]
Praseodymium_atom_flow() Method to calculate and return the mole flow that is
Praseodymium, [mol/s]
Praseodymium_atom_fraction() Method to calculate and return the mole fraction that
is Praseodymium element, [-]
Praseodymium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Praseodymium element, [kg/s]
Praseodymium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Praseodymium element, [-]
Promethium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Promethium, [atoms/s]
Promethium_atom_flow() Method to calculate and return the mole flow that is
Promethium, [mol/s]
Promethium_atom_fraction() Method to calculate and return the mole fraction that
is Promethium element, [-]
Promethium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Promethium element, [kg/s]
Promethium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Promethium element, [-]
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Protactinium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Protactinium, [atoms/s]
Protactinium_atom_flow() Method to calculate and return the mole flow that is
Protactinium, [mol/s]
Protactinium_atom_fraction() Method to calculate and return the mole fraction that
is Protactinium element, [-]
Protactinium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Protactinium element, [kg/s]
Protactinium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Protactinium element, [-]
Psats() Method to calculate and return the pure-component
vapor pressures of each species from the thermo.
vapor_pressure.VaporPressure objects.
Psubs() Method to calculate and return the pure-component
sublimation of each species from the thermo.
vapor_pressure.SublimationPressure ob-
jects.
Radium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radium, [atoms/s]
Radium_atom_flow() Method to calculate and return the mole flow that is
Radium, [mol/s]
Radium_atom_fraction() Method to calculate and return the mole fraction that
is Radium element, [-]
Radium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radium element, [kg/s]
Radium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radium element, [-]
Radon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Radon, [atoms/s]
Radon_atom_flow() Method to calculate and return the mole flow that is
Radon, [mol/s]
Radon_atom_fraction() Method to calculate and return the mole fraction that
is Radon element, [-]
Radon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Radon element, [kg/s]
Radon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Radon element, [-]
Rhenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhenium, [atoms/s]
Rhenium_atom_flow() Method to calculate and return the mole flow that is
Rhenium, [mol/s]
Rhenium_atom_fraction() Method to calculate and return the mole fraction that
is Rhenium element, [-]
Rhenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhenium element, [kg/s]
Rhenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhenium element, [-]
Rhodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rhodium, [atoms/s]
Rhodium_atom_flow() Method to calculate and return the mole flow that is
Rhodium, [mol/s]
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Rhodium_atom_fraction() Method to calculate and return the mole fraction that
is Rhodium element, [-]
Rhodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rhodium element, [kg/s]
Rhodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rhodium element, [-]
Roentgenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Roentgenium, [atoms/s]
Roentgenium_atom_flow() Method to calculate and return the mole flow that is
Roentgenium, [mol/s]
Roentgenium_atom_fraction() Method to calculate and return the mole fraction that
is Roentgenium element, [-]
Roentgenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Roentgenium element, [kg/s]
Roentgenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Roentgenium element, [-]
Rubidium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rubidium, [atoms/s]
Rubidium_atom_flow() Method to calculate and return the mole flow that is
Rubidium, [mol/s]
Rubidium_atom_fraction() Method to calculate and return the mole fraction that
is Rubidium element, [-]
Rubidium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rubidium element, [kg/s]
Rubidium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rubidium element, [-]
Ruthenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ruthenium, [atoms/s]
Ruthenium_atom_flow() Method to calculate and return the mole flow that is
Ruthenium, [mol/s]
Ruthenium_atom_fraction() Method to calculate and return the mole fraction that
is Ruthenium element, [-]
Ruthenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ruthenium element, [kg/s]
Ruthenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ruthenium element, [-]
Rutherfordium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Rutherfordium, [atoms/s]
Rutherfordium_atom_flow() Method to calculate and return the mole flow that is
Rutherfordium, [mol/s]
Rutherfordium_atom_fraction() Method to calculate and return the mole fraction that
is Rutherfordium element, [-]
Rutherfordium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Rutherfordium element, [kg/s]
Rutherfordium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Rutherfordium element, [-]
S() Method to calculate and return the constant-
temperature and constant phase-fraction entropy of
the bulk phase.
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SG([phase]) Method to calculate and return the standard liquid
specific gravity of the phase, using constant liquid
pure component densities not calculated by the phase
object, at 60 °F.
SG_gas([phase]) Method to calculate and return the specific gravity of
the phase with respect to a gas reference density.
S_dep([phase]) Method to calculate and return the difference between
the actual S and the ideal-gas entropy of the phase.
S_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas entropy of this phase and the ac-
tual entropy of the phase This method is only avail-
able when the phase is linked to an Equilibrium-
Stream.
S_dep_mass() Method to calculate and return the mass departure en-
tropy of the phase.
S_flow([phase]) Method to return the flow rate of entropy of this
phase.
S_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas entropy
of formation of the phase (as if the phase was an ideal
gas).
S_formation_ideal_gas_mass() Method to calculate and return the mass ideal-gas for-
mation entropy of the phase.
S_ideal_gas([phase]) Method to calculate and return the ideal-gas entropy
of the phase.
S_ideal_gas_mass() Method to calculate and return the mass ideal-gas en-
tropy of the phase.
S_mass([phase]) Method to calculate and return mass entropy of the
phase.
S_reactive() Method to calculate and return the constant-
temperature and constant phase-fraction reactive
entropy of the bulk phase.
S_reactive_mass() Method to calculate and return mass entropy on a re-
active basis of the phase.
Samarium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Samarium, [atoms/s]
Samarium_atom_flow() Method to calculate and return the mole flow that is
Samarium, [mol/s]
Samarium_atom_fraction() Method to calculate and return the mole fraction that
is Samarium element, [-]
Samarium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Samarium element, [kg/s]
Samarium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Samarium element, [-]
Scandium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Scandium, [atoms/s]
Scandium_atom_flow() Method to calculate and return the mole flow that is
Scandium, [mol/s]
Scandium_atom_fraction() Method to calculate and return the mole fraction that
is Scandium element, [-]
Scandium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Scandium element, [kg/s]
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Scandium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Scandium element, [-]
Seaborgium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Seaborgium, [atoms/s]
Seaborgium_atom_flow() Method to calculate and return the mole flow that is
Seaborgium, [mol/s]
Seaborgium_atom_fraction() Method to calculate and return the mole fraction that
is Seaborgium element, [-]
Seaborgium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Seaborgium element, [kg/s]
Seaborgium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Seaborgium element, [-]
Selenium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Selenium, [atoms/s]
Selenium_atom_flow() Method to calculate and return the mole flow that is
Selenium, [mol/s]
Selenium_atom_fraction() Method to calculate and return the mole fraction that
is Selenium element, [-]
Selenium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Selenium element, [kg/s]
Selenium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Selenium element, [-]
Silicon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silicon, [atoms/s]
Silicon_atom_flow() Method to calculate and return the mole flow that is
Silicon, [mol/s]
Silicon_atom_fraction() Method to calculate and return the mole fraction that
is Silicon element, [-]
Silicon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silicon element, [kg/s]
Silicon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silicon element, [-]
Silver_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Silver, [atoms/s]
Silver_atom_flow() Method to calculate and return the mole flow that is
Silver, [mol/s]
Silver_atom_fraction() Method to calculate and return the mole fraction that
is Silver element, [-]
Silver_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Silver element, [kg/s]
Silver_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Silver element, [-]
Sodium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sodium, [atoms/s]
Sodium_atom_flow() Method to calculate and return the mole flow that is
Sodium, [mol/s]
Sodium_atom_fraction() Method to calculate and return the mole fraction that
is Sodium element, [-]
Sodium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sodium element, [kg/s]
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Sodium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sodium element, [-]
StreamArgs() Goal to create a StreamArgs instance, with the user
specified variables always being here.
Strontium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Strontium, [atoms/s]
Strontium_atom_flow() Method to calculate and return the mole flow that is
Strontium, [mol/s]
Strontium_atom_fraction() Method to calculate and return the mole fraction that
is Strontium element, [-]
Strontium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Strontium element, [kg/s]
Strontium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Strontium element, [-]
Sulfur_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Sulfur, [atoms/s]
Sulfur_atom_flow() Method to calculate and return the mole flow that is
Sulfur, [mol/s]
Sulfur_atom_fraction() Method to calculate and return the mole fraction that
is Sulfur element, [-]
Sulfur_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Sulfur element, [kg/s]
Sulfur_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Sulfur element, [-]
Tantalum_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tantalum, [atoms/s]
Tantalum_atom_flow() Method to calculate and return the mole flow that is
Tantalum, [mol/s]
Tantalum_atom_fraction() Method to calculate and return the mole fraction that
is Tantalum element, [-]
Tantalum_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tantalum element, [kg/s]
Tantalum_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tantalum element, [-]
Technetium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Technetium, [atoms/s]
Technetium_atom_flow() Method to calculate and return the mole flow that is
Technetium, [mol/s]
Technetium_atom_fraction() Method to calculate and return the mole fraction that
is Technetium element, [-]
Technetium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Technetium element, [kg/s]
Technetium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Technetium element, [-]
Tellurium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tellurium, [atoms/s]
Tellurium_atom_flow() Method to calculate and return the mole flow that is
Tellurium, [mol/s]
Tellurium_atom_fraction() Method to calculate and return the mole fraction that
is Tellurium element, [-]
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Tellurium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tellurium element, [kg/s]
Tellurium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tellurium element, [-]
Tennessine_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tennessine, [atoms/s]
Tennessine_atom_flow() Method to calculate and return the mole flow that is
Tennessine, [mol/s]
Tennessine_atom_fraction() Method to calculate and return the mole fraction that
is Tennessine element, [-]
Tennessine_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tennessine element, [kg/s]
Tennessine_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tennessine element, [-]
Terbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Terbium, [atoms/s]
Terbium_atom_flow() Method to calculate and return the mole flow that is
Terbium, [mol/s]
Terbium_atom_fraction() Method to calculate and return the mole fraction that
is Terbium element, [-]
Terbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Terbium element, [kg/s]
Terbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Terbium element, [-]
Thallium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thallium, [atoms/s]
Thallium_atom_flow() Method to calculate and return the mole flow that is
Thallium, [mol/s]
Thallium_atom_fraction() Method to calculate and return the mole fraction that
is Thallium element, [-]
Thallium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thallium element, [kg/s]
Thallium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thallium element, [-]
Thorium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thorium, [atoms/s]
Thorium_atom_flow() Method to calculate and return the mole flow that is
Thorium, [mol/s]
Thorium_atom_fraction() Method to calculate and return the mole fraction that
is Thorium element, [-]
Thorium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thorium element, [kg/s]
Thorium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thorium element, [-]
Thulium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Thulium, [atoms/s]
Thulium_atom_flow() Method to calculate and return the mole flow that is
Thulium, [mol/s]
Thulium_atom_fraction() Method to calculate and return the mole fraction that
is Thulium element, [-]
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Thulium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Thulium element, [kg/s]
Thulium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Thulium element, [-]
Tin_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tin, [atoms/s]
Tin_atom_flow() Method to calculate and return the mole flow that is
Tin, [mol/s]
Tin_atom_fraction() Method to calculate and return the mole fraction that
is Tin element, [-]
Tin_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tin element, [kg/s]
Tin_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tin element, [-]
Titanium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Titanium, [atoms/s]
Titanium_atom_flow() Method to calculate and return the mole flow that is
Titanium, [mol/s]
Titanium_atom_fraction() Method to calculate and return the mole fraction that
is Titanium element, [-]
Titanium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Titanium element, [kg/s]
Titanium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Titanium element, [-]
Tmc([phase]) Method to calculate and return the mechanical criti-
cal temperature of the phase.
Tungsten_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Tungsten, [atoms/s]
Tungsten_atom_flow() Method to calculate and return the mole flow that is
Tungsten, [mol/s]
Tungsten_atom_fraction() Method to calculate and return the mole fraction that
is Tungsten element, [-]
Tungsten_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Tungsten element, [kg/s]
Tungsten_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Tungsten element, [-]
U() Method to calculate and return the internal energy of
the phase.
U_dep() Method to calculate and return the departure internal
energy of the phase.
U_dep_flow([phase]) Method to return the flow rate of the difference be-
tween the ideal-gas internal energy of this phase and
the actual internal energy of the phase This method
is only available when the phase is linked to an Equi-
libriumStream.
U_dep_mass() Method to calculate and return the departure mass in-
ternal energy of the phase.
U_flow([phase]) Method to return the flow rate of internal energy of
this phase.
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U_formation_ideal_gas([phase]) Method to calculate and return the ideal-gas internal
energy of formation of the phase (as if the phase was
an ideal gas).
U_formation_ideal_gas_mass() Method to calculate and return the ideal-gas forma-
tion mass internal energy of the phase.
U_ideal_gas([phase]) Method to calculate and return the ideal-gas internal
energy of the phase.
U_ideal_gas_mass() Method to calculate and return the mass ideal-gas in-
ternal energy of the phase.
U_mass([phase]) Method to calculate and return mass internal energy
of the phase.
U_reactive() Method to calculate and return the internal energy of
the phase on a reactive basis.
U_reactive_mass() Method to calculate and return mass internal energy
on a reactive basis of the phase.
Uranium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Uranium, [atoms/s]
Uranium_atom_flow() Method to calculate and return the mole flow that is
Uranium, [mol/s]
Uranium_atom_fraction() Method to calculate and return the mole fraction that
is Uranium element, [-]
Uranium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Uranium element, [kg/s]
Uranium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Uranium element, [-]
V() Method to calculate and return the molar volume of
the bulk phase.
V_dep() Method to calculate and return the departure (from
ideal gas behavior) molar volume of the phase.
V_gas([phase]) Method to calculate and return the ideal-gas molar
volume of the phase at the chosen reference tempera-
ture and pressure, according to the temperature vari-
able T_gas_ref and pressure variable P_gas_ref of
the thermo.bulk.BulkSettings.
V_gas_normal([phase]) Method to calculate and return the ideal-gas mo-
lar volume of the phase at the normal temperature
and pressure, according to the temperature variable
T_normal and pressure variable P_normal of the
thermo.bulk.BulkSettings.
V_gas_standard([phase]) Method to calculate and return the ideal-gas mo-
lar volume of the phase at the standard temperature
and pressure, according to the temperature variable
T_standard and pressure variable P_standard of the
thermo.bulk.BulkSettings.
V_ideal_gas([phase]) Method to calculate and return the ideal-gas molar
volume of the phase.
V_iter([phase, force]) Method to calculate and return the volume of the
phase in a way suitable for a TV resolution to con-
verge on the same pressure.
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V_liquid_ref([phase]) Method to calculate and return the liquid refer-
ence molar volume according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
V_liquids_ref() Method to calculate and return the liquid refer-
ence molar volumes according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings.
V_mass([phase]) Method to calculate and return the specific volume of
the phase.
Vanadium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Vanadium, [atoms/s]
Vanadium_atom_flow() Method to calculate and return the mole flow that is
Vanadium, [mol/s]
Vanadium_atom_fraction() Method to calculate and return the mole fraction that
is Vanadium element, [-]
Vanadium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Vanadium element, [kg/s]
Vanadium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Vanadium element, [-]
Vfgs([phase]) Method to calculate and return the ideal-gas volume
fractions of the components of the phase.
Vfls([phase]) Method to calculate and return the ideal-liquid vol-
ume fractions of the components of the phase,
using the standard liquid densities at the tem-
perature variable T_liquid_volume_ref of thermo.
bulk.BulkSettings and the composition of the
phase.
Vls() Method to calculate and return the pure-component
liquid temperature-dependent molar volume of each
species from the thermo.volume.VolumeLiquid
objects.
Vmc([phase]) Method to calculate and return the mechanical criti-
cal volume of the phase.
Vss() Method to calculate and return the pure-component
solid temperature-dependent molar volume of each
species from the thermo.volume.VolumeSolid
objects.
Wobbe_index([phase]) Method to calculate and return the molar Wobbe in-
dex of the object, [J/mol].
Wobbe_index_lower([phase]) Method to calculate and return the molar lower
Wobbe index of the
Wobbe_index_lower_mass([phase]) Method to calculate and return the lower mass Wobbe
index of the object, [J/kg].
Wobbe_index_lower_normal([phase]) Method to calculate and return the volumetric normal
lower Wobbe index of the object, [J/m^3].
Wobbe_index_lower_standard([phase]) Method to calculate and return the volumetric stan-
dard lower Wobbe index of the object, [J/m^3].
Wobbe_index_mass([phase]) Method to calculate and return the mass Wobbe index
of the object, [J/kg].
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Wobbe_index_normal([phase]) Method to calculate and return the volumetric normal
Wobbe index of the object, [J/m^3].
Wobbe_index_standard([phase]) Method to calculate and return the volumetric stan-
dard Wobbe index of the object, [J/m^3].
Xenon_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Xenon, [atoms/s]
Xenon_atom_flow() Method to calculate and return the mole flow that is
Xenon, [mol/s]
Xenon_atom_fraction() Method to calculate and return the mole fraction that
is Xenon element, [-]
Xenon_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Xenon element, [kg/s]
Xenon_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Xenon element, [-]
Ytterbium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Ytterbium, [atoms/s]
Ytterbium_atom_flow() Method to calculate and return the mole flow that is
Ytterbium, [mol/s]
Ytterbium_atom_fraction() Method to calculate and return the mole fraction that
is Ytterbium element, [-]
Ytterbium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Ytterbium element, [kg/s]
Ytterbium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Ytterbium element, [-]
Yttrium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Yttrium, [atoms/s]
Yttrium_atom_flow() Method to calculate and return the mole flow that is
Yttrium, [mol/s]
Yttrium_atom_fraction() Method to calculate and return the mole fraction that
is Yttrium element, [-]
Yttrium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Yttrium element, [kg/s]
Yttrium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Yttrium element, [-]
Z() Method to calculate and return the compressibility
factor of the phase.
Zinc_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zinc, [atoms/s]
Zinc_atom_flow() Method to calculate and return the mole flow that is
Zinc, [mol/s]
Zinc_atom_fraction() Method to calculate and return the mole fraction that
is Zinc element, [-]
Zinc_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zinc element, [kg/s]
Zinc_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zinc element, [-]
Zirconium_atom_count_flow() Method to calculate and return the number of atoms
in the flow which are Zirconium, [atoms/s]
Zirconium_atom_flow() Method to calculate and return the mole flow that is
Zirconium, [mol/s]
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Zirconium_atom_fraction() Method to calculate and return the mole fraction that
is Zirconium element, [-]
Zirconium_atom_mass_flow() Method to calculate and return the mass flow of
atoms that are Zirconium element, [kg/s]
Zirconium_atom_mass_fraction() Method to calculate and return the mass fraction of
the phase that is Zirconium element, [-]
Zmc([phase]) Method to calculate and return the mechanical criti-
cal compressibility of the phase.
alpha() Method to calculate and return the thermal diffusivity
of the phase.
ammonia_molar_weight() Method to calculate and return the effective quantiy
of ammonia in the phase as a molar weight, [g/mol].
ammonia_partial_pressure() Method to calculate and return the ideal partial pres-
sure of ammonia, [Pa]
argon_molar_weight() Method to calculate and return the effective quantiy
of argon in the phase as a molar weight, [g/mol].
argon_partial_pressure() Method to calculate and return the ideal partial pres-
sure of argon, [Pa]
atom_content([phase]) Method to calculate and return the number of moles
of each atom in the phase per mole of the phase; re-
turns a dictionary of atom counts, containing only
those elements who are present.
atom_count_flows([phase]) Method to calculate and return the atom count flow
rates of the phase; returns a dictionary of atom
count flows, containing only those elements who are
present.
atom_flows([phase]) Method to calculate and return the atomic flow rates
of the phase; returns a dictionary of atom flows, con-
taining only those elements who are present.
atom_fractions([phase]) Method to calculate and return the atomic composi-
tion of the phase; returns a dictionary of atom frac-
tion (by count), containing only those elements who
are present.
atom_mass_flows([phase]) Method to calculate and return the atomic mass flow
rates of the phase; returns a dictionary of atom
mass flows, containing only those elements who are
present.
atom_mass_fractions([phase]) Method to calculate and return the atomic mass frac-
tions of the phase; returns a dictionary of atom frac-
tion (by mass), containing only those elements who
arxe present.
carbon_dioxide_molar_weight() Method to calculate and return the effective quantiy
of carbon_dioxide in the phase as a molar weight,
[g/mol].
carbon_dioxide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of carbon_dioxide, [Pa]
concentrations() Method to return the molar concentrations of each
component in the phase in units of mol/m^3.
concentrations_mass() Method to return the mass concentrations of each
component in the phase in units of kg/m^3.
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d2P_dT2() Method to calculate and return the second tempera-
ture derivative of pressure of the bulk according to
the selected calculation methodology.
d2P_dT2_frozen() Method to calculate and return the second constant-
volume derivative of pressure with respect to temper-
ature of the bulk phase, at constant phase fractions
and phase compositions.
d2P_dTdV() Method to calculate and return the second deriva-
tive of pressure with respect to temperature and vol-
ume of the bulk according to the selected calculation
methodology.
d2P_dTdV_frozen() Method to calculate and return the second derivative
of pressure with respect to volume and temperature of
the bulk phase, at constant phase fractions and phase
compositions.
d2P_dV2() Method to calculate and return the second volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
d2P_dV2_frozen() Method to calculate and return the constant-
temperature second derivative of pressure with
respect to volume of the bulk phase, at constant
phase fractions and phase compositions.
dA_dP() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Helmholtz
energy.
dA_dP_V() Method to calculate and return the constant-volume
pressure derivative of Helmholtz energy.
dA_dT() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Helmholtz energy.
dA_dT_V() Method to calculate and return the constant-volume
temperature derivative of Helmholtz energy.
dA_dV_P() Method to calculate and return the constant-pressure
volume derivative of Helmholtz energy.
dA_dV_T() Method to calculate and return the constant-
temperature volume derivative of Helmholtz energy.
dA_mass_dP() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_T() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
temperature.
dA_mass_dP_V() Method to calculate and return the pressure derivative
of mass Helmholtz energy of the phase at constant
volume.
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dA_mass_dT() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_P() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant pressure.
dA_mass_dT_V() Method to calculate and return the temperature
derivative of mass Helmholtz energy of the phase at
constant volume.
dA_mass_dV_P() Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
pressure.
dA_mass_dV_T() Method to calculate and return the volume derivative
of mass Helmholtz energy of the phase at constant
temperature.
dCv_dP_T() Method to calculate the pressure derivative of Cv,
constant volume heat capacity, at constant tempera-
ture.
dCv_dT_P() Method to calculate the temperature derivative of Cv,
constant volume heat capacity, at constant pressure.
dCv_mass_dP_T() Method to calculate and return the pressure derivative
of mass Constant-volume heat capacity of the phase
at constant temperature.
dCv_mass_dT_P() Method to calculate and return the temperature
derivative of mass Constant-volume heat capacity of
the phase at constant pressure.
dG_dP() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
dG_dP_T() Method to calculate and return the constant-
temperature pressure derivative of Gibbs free
energy.
dG_dP_V() Method to calculate and return the constant-volume
pressure derivative of Gibbs free energy.
dG_dT() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_P() Method to calculate and return the constant-pressure
temperature derivative of Gibbs free energy.
dG_dT_V() Method to calculate and return the constant-volume
temperature derivative of Gibbs free energy.
dG_dV_P() Method to calculate and return the constant-pressure
volume derivative of Gibbs free energy.
dG_dV_T() Method to calculate and return the constant-
temperature volume derivative of Gibbs free energy.
dG_mass_dP() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
dG_mass_dP_T() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
temperature.
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dG_mass_dP_V() Method to calculate and return the pressure derivative
of mass Gibbs free energy of the phase at constant
volume.
dG_mass_dT() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_P() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant pressure.
dG_mass_dT_V() Method to calculate and return the temperature
derivative of mass Gibbs free energy of the phase at
constant volume.
dG_mass_dV_P() Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
pressure.
dG_mass_dV_T() Method to calculate and return the volume derivative
of mass Gibbs free energy of the phase at constant
temperature.
dH_dP() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dH_dP_T() Method to calculate and return the pressure derivative
of enthalpy of the phase at constant pressure.
dH_dT() Method to calculate and return the constant-
temperature and constant phase-fraction heat
capacity of the bulk phase.
dH_dT_P() Method to calculate and return the temperature
derivative of enthalpy of the phase at constant pres-
sure.
dH_mass_dP() Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
dH_mass_dP_T() Method to calculate and return the pressure deriva-
tive of mass enthalpy of the phase at constant tem-
perature.
dH_mass_dP_V() Method to calculate and return the pressure derivative
of mass enthalpy of the phase at constant volume.
dH_mass_dT() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_P() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
pressure.
dH_mass_dT_V() Method to calculate and return the temperature
derivative of mass enthalpy of the phase at constant
volume.
dH_mass_dV_P() Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant pressure.
dH_mass_dV_T() Method to calculate and return the volume derivative
of mass enthalpy of the phase at constant tempera-
ture.
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dP_dP_A() Method to calculate and return the pressure derivative
of pressure of the phase at constant Helmholtz energy.
dP_dP_G() Method to calculate and return the pressure derivative
of pressure of the phase at constant Gibbs energy.
dP_dP_H() Method to calculate and return the pressure derivative
of pressure of the phase at constant enthalpy.
dP_dP_S() Method to calculate and return the pressure derivative
of pressure of the phase at constant entropy.
dP_dP_U() Method to calculate and return the pressure derivative
of pressure of the phase at constant internal energy.
dP_dT() Method to calculate and return the first temperature
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dT_A() Method to calculate and return the temperature
derivative of pressure of the phase at constant
Helmholtz energy.
dP_dT_G() Method to calculate and return the temperature
derivative of pressure of the phase at constant Gibbs
energy.
dP_dT_H() Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
thalpy.
dP_dT_S() Method to calculate and return the temperature
derivative of pressure of the phase at constant en-
tropy.
dP_dT_U() Method to calculate and return the temperature
derivative of pressure of the phase at constant internal
energy.
dP_dT_frozen() Method to calculate and return the constant-volume
derivative of pressure with respect to temperature of
the bulk phase, at constant phase fractions and phase
compositions.
dP_dV() Method to calculate and return the first volume
derivative of pressure of the bulk according to the se-
lected calculation methodology.
dP_dV_A() Method to calculate and return the volume derivative
of pressure of the phase at constant Helmholtz energy.
dP_dV_G() Method to calculate and return the volume derivative
of pressure of the phase at constant Gibbs energy.
dP_dV_H() Method to calculate and return the volume derivative
of pressure of the phase at constant enthalpy.
dP_dV_S() Method to calculate and return the volume derivative
of pressure of the phase at constant entropy.
dP_dV_U() Method to calculate and return the volume derivative
of pressure of the phase at constant internal energy.
dP_dV_frozen() Method to calculate and return the constant-
temperature derivative of pressure with respect to
volume of the bulk phase, at constant phase fractions
and phase compositions.
dP_drho_A() Method to calculate and return the density derivative
of pressure of the phase at constant Helmholtz energy.
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dP_drho_G() Method to calculate and return the density derivative
of pressure of the phase at constant Gibbs energy.
dP_drho_H() Method to calculate and return the density derivative
of pressure of the phase at constant enthalpy.
dP_drho_S() Method to calculate and return the density derivative
of pressure of the phase at constant entropy.
dP_drho_U() Method to calculate and return the density derivative
of pressure of the phase at constant internal energy.
dS_dP() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
dS_dP_T() Method to calculate and return the pressure derivative
of entropy of the phase at constant pressure.
dS_dV_P() Method to calculate and return the volume derivative
of entropy of the phase at constant pressure.
dS_dV_T() Method to calculate and return the volume derivative
of entropy of the phase at constant temperature.
dS_mass_dP() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_T() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant temperature.
dS_mass_dP_V() Method to calculate and return the pressure derivative
of mass entropy of the phase at constant volume.
dS_mass_dT() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
dS_mass_dT_P() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
pressure.
dS_mass_dT_V() Method to calculate and return the temperature
derivative of mass entropy of the phase at constant
volume.
dS_mass_dV_P() Method to calculate and return the volume derivative
of mass entropy of the phase at constant pressure.
dS_mass_dV_T() Method to calculate and return the volume derivative
of mass entropy of the phase at constant temperature.
dT_dP_A() Method to calculate and return the pressure derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_dP_G() Method to calculate and return the pressure derivative
of temperature of the phase at constant Gibbs energy.
dT_dP_H() Method to calculate and return the pressure derivative
of temperature of the phase at constant enthalpy.
dT_dP_S() Method to calculate and return the pressure derivative
of temperature of the phase at constant entropy.
dT_dP_U() Method to calculate and return the pressure deriva-
tive of temperature of the phase at constant internal
energy.
dT_dT_A() Method to calculate and return the temperature
derivative of temperature of the phase at constant
Helmholtz energy.
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dT_dT_G() Method to calculate and return the temperature
derivative of temperature of the phase at constant
Gibbs energy.
dT_dT_H() Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
thalpy.
dT_dT_S() Method to calculate and return the temperature
derivative of temperature of the phase at constant en-
tropy.
dT_dT_U() Method to calculate and return the temperature
derivative of temperature of the phase at constant in-
ternal energy.
dT_dV_A() Method to calculate and return the volume derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_dV_G() Method to calculate and return the volume derivative
of temperature of the phase at constant Gibbs energy.
dT_dV_H() Method to calculate and return the volume derivative
of temperature of the phase at constant enthalpy.
dT_dV_S() Method to calculate and return the volume derivative
of temperature of the phase at constant entropy.
dT_dV_U() Method to calculate and return the volume derivative
of temperature of the phase at constant internal en-
ergy.
dT_drho_A() Method to calculate and return the density derivative
of temperature of the phase at constant Helmholtz en-
ergy.
dT_drho_G() Method to calculate and return the density derivative
of temperature of the phase at constant Gibbs energy.
dT_drho_H() Method to calculate and return the density derivative
of temperature of the phase at constant enthalpy.
dT_drho_S() Method to calculate and return the density derivative
of temperature of the phase at constant entropy.
dT_drho_U() Method to calculate and return the density derivative
of temperature of the phase at constant internal en-
ergy.
dU_dP() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_T() Method to calculate and return the constant-
temperature pressure derivative of internal energy.
dU_dP_V() Method to calculate and return the constant-volume
pressure derivative of internal energy.
dU_dT() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_P() Method to calculate and return the constant-pressure
temperature derivative of internal energy.
dU_dT_V() Method to calculate and return the constant-volume
temperature derivative of internal energy.
dU_dV_P() Method to calculate and return the constant-pressure
volume derivative of internal energy.
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dU_dV_T() Method to calculate and return the constant-
temperature volume derivative of internal energy.
dU_mass_dP() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
dU_mass_dP_T() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
temperature.
dU_mass_dP_V() Method to calculate and return the pressure deriva-
tive of mass internal energy of the phase at constant
volume.
dU_mass_dT() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_P() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant pressure.
dU_mass_dT_V() Method to calculate and return the temperature
derivative of mass internal energy of the phase at con-
stant volume.
dU_mass_dV_P() Method to calculate and return the volume derivative
of mass internal energy of the phase at constant pres-
sure.
dU_mass_dV_T() Method to calculate and return the volume derivative
of mass internal energy of the phase at constant tem-
perature.
dV_dP_A() Method to calculate and return the pressure derivative
of volume of the phase at constant Helmholtz energy.
dV_dP_G() Method to calculate and return the pressure derivative
of volume of the phase at constant Gibbs energy.
dV_dP_H() Method to calculate and return the pressure derivative
of volume of the phase at constant enthalpy.
dV_dP_S() Method to calculate and return the pressure derivative
of volume of the phase at constant entropy.
dV_dP_U() Method to calculate and return the pressure derivative
of volume of the phase at constant internal energy.
dV_dT_A() Method to calculate and return the temperature
derivative of volume of the phase at constant
Helmholtz energy.
dV_dT_G() Method to calculate and return the temperature
derivative of volume of the phase at constant Gibbs
energy.
dV_dT_H() Method to calculate and return the temperature
derivative of volume of the phase at constant en-
thalpy.
dV_dT_S() Method to calculate and return the temperature
derivative of volume of the phase at constant entropy.
dV_dT_U() Method to calculate and return the temperature
derivative of volume of the phase at constant inter-
nal energy.
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dV_dV_A() Method to calculate and return the volume derivative
of volume of the phase at constant Helmholtz energy.
dV_dV_G() Method to calculate and return the volume derivative
of volume of the phase at constant Gibbs energy.
dV_dV_H() Method to calculate and return the volume derivative
of volume of the phase at constant enthalpy.
dV_dV_S() Method to calculate and return the volume derivative
of volume of the phase at constant entropy.
dV_dV_U() Method to calculate and return the volume derivative
of volume of the phase at constant internal energy.
dV_drho_A() Method to calculate and return the density derivative
of volume of the phase at constant Helmholtz energy.
dV_drho_G() Method to calculate and return the density derivative
of volume of the phase at constant Gibbs energy.
dV_drho_H() Method to calculate and return the density derivative
of volume of the phase at constant enthalpy.
dV_drho_S() Method to calculate and return the density derivative
of volume of the phase at constant entropy.
dV_drho_U() Method to calculate and return the density derivative
of volume of the phase at constant internal energy.
drho_dP_A() Method to calculate and return the pressure derivative
of density of the phase at constant Helmholtz energy.
drho_dP_G() Method to calculate and return the pressure derivative
of density of the phase at constant Gibbs energy.
drho_dP_H() Method to calculate and return the pressure derivative
of density of the phase at constant enthalpy.
drho_dP_S() Method to calculate and return the pressure derivative
of density of the phase at constant entropy.
drho_dP_U() Method to calculate and return the pressure derivative
of density of the phase at constant internal energy.
drho_dT_A() Method to calculate and return the temperature
derivative of density of the phase at constant
Helmholtz energy.
drho_dT_G() Method to calculate and return the temperature
derivative of density of the phase at constant Gibbs
energy.
drho_dT_H() Method to calculate and return the temperature
derivative of density of the phase at constant en-
thalpy.
drho_dT_S() Method to calculate and return the temperature
derivative of density of the phase at constant entropy.
drho_dT_U() Method to calculate and return the temperature
derivative of density of the phase at constant internal
energy.
drho_dV_A() Method to calculate and return the volume derivative
of density of the phase at constant Helmholtz energy.
drho_dV_G() Method to calculate and return the volume derivative
of density of the phase at constant Gibbs energy.
drho_dV_H() Method to calculate and return the volume derivative
of density of the phase at constant enthalpy.
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drho_dV_S() Method to calculate and return the volume derivative
of density of the phase at constant entropy.
drho_dV_U() Method to calculate and return the volume derivative
of density of the phase at constant internal energy.
drho_drho_A() Method to calculate and return the density derivative
of density of the phase at constant Helmholtz energy.
drho_drho_G() Method to calculate and return the density derivative
of density of the phase at constant Gibbs energy.
drho_drho_H() Method to calculate and return the density derivative
of density of the phase at constant enthalpy.
drho_drho_S() Method to calculate and return the density derivative
of density of the phase at constant entropy.
drho_drho_U() Method to calculate and return the density derivative
of density of the phase at constant internal energy.
helium_molar_weight() Method to calculate and return the effective quantiy
of helium in the phase as a molar weight, [g/mol].
helium_partial_pressure() Method to calculate and return the ideal partial pres-
sure of helium, [Pa]
humidity_ratio([phase]) Method to calculate and return the humidity ratio of
the phase; normally defined as the kg water/kg dry
air, the definition here is kg water/(kg rest of the
phase) [-]
hydrogen_molar_weight() Method to calculate and return the effective quantiy
of hydrogen in the phase as a molar weight, [g/mol].
hydrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen, [Pa]
hydrogen_sulfide_molar_weight() Method to calculate and return the effective quantiy
of hydrogen_sulfide in the phase as a molar weight,
[g/mol].
hydrogen_sulfide_partial_pressure() Method to calculate and return the ideal partial pres-
sure of hydrogen_sulfide, [Pa]
isentropic_exponent() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
isentropic_exponent_PT() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 (1−𝑘) 𝑇 𝑘 = const.
isentropic_exponent_PV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑃 𝑉 𝑘 = const.
isentropic_exponent_TV() Method to calculate and return the real gas isentropic
exponent of the phase, which satisfies the relationship
𝑇 𝑉 𝑘−1 = const.
isobaric_expansion() Method to calculate and return the isobatic expansion
coefficient of the bulk according to the selected cal-
culation methodology.
isothermal_bulk_modulus() Method to calculate and return the isothermal bulk
modulus of the phase.
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k() Calculate and return the thermal conductivity
of the bulk according to the selected thermal
conductivity settings in BulkSettings, the set-
tings in ThermalConductivityGasMixture
and ThermalConductivityLiquidMixture,
and the configured pure-component set-
tings in ThermalConductivityGas and
ThermalConductivityLiquid.
kappa() Method to calculate and return the isothermal com-
pressibility of the bulk according to the selected cal-
culation methodology.
kgs() Method to calculate and return the pure-
component gas temperature-dependent ther-
mal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityGas objects.
kinematic_viscosity() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
kls() Method to calculate and return the pure-
component liquid temperature-dependent
thermal conductivity of each species from
the thermo.thermal_conductivity.
ThermalConductivityLiquid objects.
log_zs() Method to calculate and return the log of mole frac-
tions specified.
m() Method to return the mass flow rate of this phase.
methane_molar_weight() Method to calculate and return the effective quantiy
of methane in the phase as a molar weight, [g/mol].
methane_partial_pressure() Method to calculate and return the ideal partial pres-
sure of methane, [Pa]
ms() Method to return the mass flow rates of each compo-
nent in this phase.
mu() Calculate and return the viscosity of the
bulk according to the selected viscos-
ity settings in BulkSettings, the set-
tings in ViscosityGasMixture and
ViscosityLiquidMixture, and the config-
ured pure-component settings in ViscosityGas
and ViscosityLiquid.
mugs() Method to calculate and return the pure-component
gas temperature-dependent viscosity of each species
from the thermo.viscosity.ViscosityGas ob-
jects.
muls() Method to calculate and return the pure-component
liquid temperature-dependent viscosity of
each species from the thermo.viscosity.
ViscosityLiquid objects.
n() Method to return the molar flow rate of this phase.
nitrogen_molar_weight() Method to calculate and return the effective quantiy
of nitrogen in the phase as a molar weight, [g/mol].
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nitrogen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of nitrogen, [Pa]
ns() Method to return the molar flow rates of each com-
ponent in this phase.
nu() Method to calculate and return the kinematic viscos-
ity of the phase, [m^2/s]
oxygen_molar_weight() Method to calculate and return the effective quantiy
of oxygen in the phase as a molar weight, [g/mol].
oxygen_partial_pressure() Method to calculate and return the ideal partial pres-
sure of oxygen, [Pa]
partial_pressures() Method to return the partial pressures of each com-
ponent in the phase.
pseudo_Pc([phase]) Method to calculate and return the pseudocritical
pressure calculated using Kay's rule (linear mole
fractions):
pseudo_Tc([phase]) Method to calculate and return the pseudocritical
temperature calculated using Kay's rule (linear mole
fractions):
pseudo_Vc([phase]) Method to calculate and return the pseudocritical vol-
ume calculated using Kay's rule (linear mole frac-
tions):
pseudo_Zc([phase]) Method to calculate and return the pseudocritical
compressibility calculated using Kay's rule (linear
mole fractions):
pseudo_omega([phase]) Method to calculate and return the pseudocritical
acentric factor calculated using Kay's rule (linear
mole fractions):
rho() Method to calculate and return the molar density of
the phase.
rho_mass([phase]) Method to calculate and return mass density of the
phase.
rho_mass_liquid_ref([phase]) Method to calculate and return the liquid refer-
ence mass density according to the temperature
variable T_liquid_volume_ref of thermo.bulk.
BulkSettings and the composition of the phase.
sigma() Calculate and return the surface tension of the
bulk according to the selected surface ten-
sion settings in BulkSettings, the settings in
SurfaceTensionMixture and the configured
pure-component settings in SurfaceTension.
sigmas() Method to calculate and return the pure-component
surface tensions of each species from the thermo.
interface.SurfaceTension objects.
speed_of_sound() Method to calculate and return the molar speed of
sound of the bulk according to the selected calcula-
tion methodology.
speed_of_sound_ideal_gas() Method to calculate and return the molar speed of
sound of an ideal gas phase at the current conditions.
speed_of_sound_ideal_gas_mass() Method to calculate and return the mass speed of
sound of an ideal gas phase at the current conditions.
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speed_of_sound_mass() Method to calculate and return the speed of sound of
the phase.
thermal_diffusivity() Method to calculate and return the thermal diffusivity
of the phase.
value(name[, phase]) Method to retrieve a property from a string.
water_molar_weight() Method to calculate and return the effective quantiy
of water in the phase as a molar weight, [g/mol].
water_partial_pressure() Method to calculate and return the ideal partial pres-
sure of water, [Pa]
ws([phase]) Method to calculate and return the mass fractions of
the phase, [-]
ws_no_water([phase]) Method to calculate and return the mass fractions of
all species in the phase, normalized to a water-free
basis (the mass fraction of water returned is zero).
zs_no_water([phase]) Method to calculate and return the mole fractions of
all species in the phase, normalized to a water-free
basis (the mole fraction of water returned is zero).

B_from_Z
activities
dH_dP_V
dH_dT_V
dH_dV_P
dH_dV_T
dS_dP_V
dS_dT
dS_dT_P
dS_dT_V
dfugacities_dP
dfugacities_dT
dlnphis_dP
dlnphis_dT
dlnphis_dns
dphis_dP
dphis_dT
dphis_dzs
fugacities
lnphis
phis

N
P
property Q
Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Q_calc

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Method to return the actual volumetric flow rate of this phase. This method is only available when the
phase is linked to an EquilibriumStream.
Returns
Q [float] Volume flow of the phase, [m^3/s]
property Q_liquid_ref
property Qgs
Method to return the volume flow rate of each component in this phase as an ideal gas, using the configured
temperature T_gas_ref and pressure P_gas_ref. This method is only available when the phase is linked to
an EquilibriumStream. This method totally ignores phase equilibrium.
Returns
Qgs [float] Ideal gas flow rates of the components in the phase, [m^3/s]
property Ql
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Ql [float] Ideal liquid flow rate of the phase, [m^3/s]
property Ql_calc
Method to return the volume flow rate of this phase as an ideal liquid, using the configured standard molar
volumes Vml_STPs. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Ql [float] Ideal liquid flow rate of the phase, [m^3/s]
property Qls
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
property Qls_calc
Method to return the volume flow rate of each component in this phase as an ideal liquid, using the config-
ured V_liquids_ref. This method is only available when the phase is linked to an EquilibriumStream. This
method totally ignores phase equilibrium.
Returns
Qls [float] Ideal liquid flow rates of the components in the phase, [m^3/s]
StreamArgs()
Goal to create a StreamArgs instance, with the user specified variables always being here.
The state variables are currently correctly tracked. The flow rate and composition variable needs to be
tracked as a function of what was specified as the input variables.
The flow rate needs to be changed wen the stream flow rate is changed. Note this stores unnormalized specs,
but that this is OK.
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betas
bulk
property composition_specified
Always needs a composition
constants
correlations
flash_convergence
flash_specs
flashed = True
flasher
property flow_specified
Always needs a flow specified
gas
gas_beta
gas_count
liquid0
liquid1
liquid2
liquid_count
liquid_zs
liquids
liquids_betas
property non_pressure_spec_specified
Cannot have a stream without an energy-type spec.
phase_count
phases
settings
solid_count
solids
solids_betas
property specified_composition_vars
number of composition variables
property specified_flow_vars
Always needs only one flow specified
property specified_state_vars
Always needs two states
property state_specified
Always needs a state

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property state_specs
Returns a list of tuples of (state_variable, state_value) representing the thermodynamic state of the system.
zs
class thermo.stream.Stream(IDs=None, zs=None, ws=None, Vfls=None, Vfgs=None, ns=None, ms=None,
Qls=None, Qgs=None, n=None, m=None, Q=None, T=None, P=None,
VF=None, H=None, Hm=None, S=None, Sm=None, energy=None, pkg=None,
Vf_TP=(None, None), Q_TP=(None, None, ''))
Bases: thermo.mixture.Mixture
Creates a Stream object which is useful for modeling mass and energy balances.
Streams have five variables. The flow rate, composition, and components are mandatory; and two of the variables
temperature, pressure, vapor fraction, enthalpy, or entropy are required. Entropy and enthalpy may also be
provided in a molar basis; energy can also be provided, which when combined with either a flow rate or enthalpy
will calculate the other variable.
The composition and flow rate may be specified together or separately. The options for specifying them are:
• Mole fractions zs
• Mass fractions ws
• Liquid standard volume fractions Vfls
• Gas standard volume fractions Vfgs
• Mole flow rates ns
• Mass flow rates ms
• Liquid flow rates Qls (based on pure component volumes at the T and P specified by Q_TP)
• Gas flow rates Qgs (based on pure component volumes at the T and P specified by Q_TP)
If only the composition is specified by providing any of zs, ws, Vfls or Vfgs, the flow rate must be specified by
providing one of these:
• Mole flow rate n
• Mass flow rate m
• Volumetric flow rate Q at the provided T and P or if specified, Q_TP
• Energy energy
The state variables must be two of the following. Not all combinations result in a supported flash.
• Tempetarure T
• Pressure P
• Vapor fraction VF
• Enthalpy H
• Molar enthalpy Hm
• Entropy S
• Molar entropy Sm
• Energy energy

Parameters

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IDs [list, optional] List of chemical identifiers - names, CAS numbers, SMILES or InChi strings
can all be recognized and may be mixed [-]
zs [list or dict, optional] Mole fractions of all components in the stream [-]
ws [list or dict, optional] Mass fractions of all components in the stream [-]
Vfls [list or dict, optional] Volume fractions of all components as a hypothetical liquid phase
based on pure component densities [-]
Vfgs [list or dict, optional] Volume fractions of all components as a hypothetical gas phase based
on pure component densities [-]
ns [list or dict, optional] Mole flow rates of each component [mol/s]
ms [list or dict, optional] Mass flow rates of each component [kg/s]
Qls [list or dict, optional] Liquid flow rates of all components as a hypothetical liquid phase
based on pure component densities [m^3/s]
Qgs [list or dict, optional] Gas flow rates of all components as a hypothetical gas phase based
on pure component densities [m^3/s]
n [float, optional] Total mole flow rate of all components in the stream [mol/s]
m [float, optional] Total mass flow rate of all components in the stream [kg/s]
Q [float, optional] Total volumetric flow rate of all components in the stream based on the tem-
perature and pressure specified by T and P [m^3/s]
T [float, optional] Temperature of the stream (default 298.15 K), [K]
P [float, optional] Pressure of the stream (default 101325 Pa) [Pa]
VF [float, optional] Vapor fraction (mole basis) of the stream, [-]
H [float, optional] Mass enthalpy of the stream, [J]
Hm [float, optional] Molar enthalpy of the stream, [J/mol]
S [float, optional] Mass entropy of the stream, [J/kg/K]
Sm [float, optional] Molar entropy of the stream, [J/mol/K]
energy [float, optional] Flowing energy of the stream (H`*`m), [W]
pkg [object] The thermodynamic property package to use for flash calculations; one of the
caloric packages in thermo.property_package; defaults to the ideal model [-]
Vf_TP [tuple(2, float), optional] The (T, P) at which the volume fractions are specified to be at,
[K] and [Pa]
Q_TP [tuple(3, float, float, str), optional] The (T, P, phase) at which the volumetric flow rate is
specified to be at, [K] and [Pa]

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Notes

Warning: The Stream class is not designed for high-performance or the ability to use different thermody-
namic models. It is especially limited in its multiphase support and the ability to solve with specifications
other than temperature and pressure. It is impossible to change constant properties such as a compound’s
critical temperature in this interface.
It is recommended to switch over to the thermo.flash and EquilibriumStream interfaces which solves
those problems and are better positioned to grow. That interface also requires users to be responsible for
their chemical constants and pure component correlations; while default values can easily be loaded for most
compounds, the user is ultimately responsible for them.

Examples

Creating Stream objects:

A stream of vodka with volume fractions 60% water, 40% ethanol, 1 kg/s:

>>> from thermo import Stream

>>> Stream(['water', 'ethanol'], Vfls=[.6, .4], T=300, P=1E5, m=1)
<Stream, components=['water', 'ethanol'], mole fractions=[0.8299, 0.1701], mass␣
˓→flow=1.0 kg/s, mole flow=43.883974 mol/s, T=300.00 K, P=100000 Pa>

A stream of air at 400 K and 1 bar, flow rate of 1 mol/s:

>>> Stream('air', T=400, P=1e5, n=1)
<Stream, components=['nitrogen', 'argon', 'oxygen'], mole fractions=[0.7812, 0.0092,
˓→ 0.2096], mass flow=0.028958 kg/s, mole flow=1 mol/s, T=400.00 K, P=100000 Pa>

A flow of 1 L/s of 10 wt% phosphoric acid at 320 K:

>>> Stream(['water', 'phosphoric acid'], ws=[.9, .1], T=320, P=1E5, Q=0.001)
<Stream, components=['water', 'phosphoric acid'], mole fractions=[0.98, 0.02], mole␣
˓→flow=53.2136286991 mol/s, T=320.00 K, P=100000 Pa>

Instead of specifying the composition and flow rate separately, they can be specified as a list of flow rates in the
appropriate units.
80 kg/s of furfuryl alcohol/water solution:
>>> Stream(['furfuryl alcohol', 'water'], ms=[50, 30])
<Stream, components=['furfuryl alcohol', 'water'], mole fractions=[0.2343, 0.7657],␣
˓→mole flow=2174.93735951 mol/s, T=298.15 K, P=101325 Pa>

A stream of 100 mol/s of 400 K, 1 MPa argon:

>>> Stream(['argon'], ns=[100], T=400, P=1E6)
<Stream, components=['argon'], mole fractions=[1.0], mole flow=100 mol/s, T=400.00␣
˓→K, P=1000000 Pa>

A large stream of vinegar, 8 volume %:

>>> Stream(['Acetic acid', 'water'], Qls=[1, 1/.088])

<Stream, components=['acetic acid', 'water'], mole fractions=[0.0269, 0.9731], mole␣
˓→flow=646268.518749 mol/s, T=298.15 K, P=101325 Pa>
(continues on next page)

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A very large stream of 100 m^3/s of steam at 500 K and 2 MPa:

>>> Stream(['water'], Qls=[100], T=500, P=2E6)

<Stream, components=['water'], mole fractions=[1.0], mole flow=4617174.33613 mol/s,␣
˓→T=500.00 K, P=2000000 Pa>

A real example of a stream from a pulp mill:

>>> Stream(['Methanol', 'Sulphuric acid', 'sodium chlorate', 'Water', 'Chlorine␣

˓→dioxide', 'Sodium chloride', 'Carbon dioxide', 'Formic Acid', 'sodium sulfate',

˓→'Chlorine'], T=365.2, P=70900, ns=[0.3361749, 11.5068909, 16.8895876, 7135.

˓→9902928, 1.8538332, 0.0480655, 0.0000000, 2.9135162, 205.7106922, 0.0012694])

<Stream, components=['methanol', 'sulfuric acid', 'sodium chlorate', 'water',

˓→'chlorine dioxide', 'sodium chloride', 'carbon dioxide', 'formic acid', 'sodium␣

˓→sulfate', 'chlorine'], mole fractions=[0.0, 0.0016, 0.0023, 0.9676, 0.0003, 0.0,␣

˓→0.0, 0.0004, 0.0279, 0.0], mole flow=7375.2503227 mol/s, T=365.20 K, P=70900 Pa>

For streams with large numbers of components, it may be confusing to enter the composition separate from the
names of the chemicals. For that case, the syntax using dictionaries as follows is supported with any composition
specification:

>>> comp = OrderedDict([('methane', 0.96522),

... ('nitrogen', 0.00259),
... ('carbon dioxide', 0.00596),
... ('ethane', 0.01819),
... ('propane', 0.0046),
... ('isobutane', 0.00098),
... ('butane', 0.00101),
... ('2-methylbutane', 0.00047),
... ('pentane', 0.00032),
... ('hexane', 0.00066)])
>>> m = Stream(ws=comp, m=33)

Attributes
A Helmholtz energy of the mixture at its current state, in units of [J/kg].
API API gravity of the hypothetical liquid phase of the mixture, [degrees].
Am Helmholtz energy of the mixture at its current state, in units of [J/mol].
Bvirial Second virial coefficient of the gas phase of the mixture at its current temperature,
pressure, and composition in units of [mol/m^3].
Cp Mass heat capacity of the mixture at its current phase and temperature, in units of [J/kg/K].
Cpg Gas-phase heat capacity of the mixture at its current temperature , and composition in units
of [J/kg/K].
Cpgm Gas-phase heat capacity of the mixture at its current temperature and composition, in units
of [J/mol/K].
Cpgms Gas-phase ideal gas heat capacity of the chemicals at its current temperature, in units of
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Cpgs Gas-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cpl Liquid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/kg/K].
Cplm Liquid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/mol/K].
Cplms Liquid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/mol/K].
Cpls Liquid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cpm Molar heat capacity of the mixture at its current phase and temperature, in units of [J/mol/K].
Cps Solid-phase heat capacity of the mixture at its current temperature and composition, in units
of [J/kg/K].
Cpsm Solid-phase heat capacity of the mixture at its current temperature and composition, in
units of [J/mol/K].
Cpsms Solid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/mol/K].
Cpss Solid-phase pure component heat capacity of the chemicals in the mixture at its current
temperature, in units of [J/kg/K].
Cvg Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature,
in units of [J/kg/K].
Cvgm Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature
and composition, in units of [J/mol/K].
Cvgms Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in
the mixture at its current temperature, in units of [J/mol/K].
Cvgs Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in
the mixture at its current temperature, in units of [J/kg/K].
H
Hc Standard higher heat of combustion of the mixture, in units of [J/kg].
Hc_lower Standard lower heat of combustion of the mixture, in units of [J/kg].
Hcm Standard higher molar heat of combustion of the mixture, in units of [J/mol].
Hcm_lower Standard lower molar heat of combustion of the mixture, in units of [J/mol].
Hm
Hvapms Pure component enthalpies of vaporization of the chemicals in the mixture at its current
temperature, in units of [J/mol].
Hvaps Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in
units of [J/kg].
IUPAC_names IUPAC names for all chemicals in the mixture.
InChI_Keys InChI keys for all chemicals in the mixture.
InChIs InChI strings for all chemicals in the mixture.

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JT Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in
units of [K/Pa].
JTg Joule Thomson coefficient of the gas phase of the mixture if one exists at its current tem-
perature and pressure, in units of [K/Pa].
JTgs Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas
phase at its current temperature and pressure, in units of [K/Pa].
JTl Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current
temperature and pressure, in units of [K/Pa].
JTls Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid
phase at its current temperature and pressure, in units of [K/Pa].
PSRK_groups List of dictionaries of PSRK subgroup: count groups for each chemical in the
mixture.
Parachor Parachor of the mixture at its current temperature and pressure, in units of
[N^0.25*m^2.75/mol].
Parachors Pure component Parachor parameters of the chemicals in the mixture at its current
temperature and pressure, in units of [N^0.25*m^2.75/mol].
Pbubble Bubble point pressure of the mixture at its current temperature and composition, in
units of [Pa].
Pdew Dew point pressure of the mixture at its current temperature and composition, in units of
[Pa].
Pr Prandtl number of the mixture at its current temperature, pressure, and phase; [dimension-
less].
Prg Prandtl number of the gas phase of the mixture if one exists at its current temperature and
pressure, [dimensionless].
Prgs Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its
current temperature and pressure, [dimensionless].
Prl Prandtl number of the liquid phase of the mixture if one exists at its current temperature and
pressure, [dimensionless].
Prls Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its
current temperature and pressure, [dimensionless].
Psats Pure component vapor pressures of the chemicals in the mixture at its current tempera-
ture, in units of [Pa].
PubChems PubChem Component ID numbers for all chemicals in the mixture.
R_specific Specific gas constant of the mixture, in units of [J/kg/K].
SG Specific gravity of the mixture, [dimensionless].
SGg Specific gravity of a hypothetical gas phase of the mixture, .
SGl Specific gravity of a hypothetical liquid phase of the mixture at the specified temperature
and pressure, [dimensionless].
SGs Specific gravity of a hypothetical solid phase of the mixture at the specified temperature and
pressure, [dimensionless].
Tbubble Bubble point temperature of the mixture at its current pressure and composition, in
units of [K].

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Tdew Dew point temperature of the mixture at its current pressure and composition, in units of
[K].
U Internal energy of the mixture at its current state, in units of [J/kg].
UNIFAC_Dortmund_groups List of dictionaries of Dortmund UNIFAC subgroup: count groups
for each chemcial in the mixture.
UNIFAC_Qs UNIFAC Q (normalized Van der Waals area) values, dimensionless.
UNIFAC_Rs UNIFAC R (normalized Van der Waals volume) values, dimensionless.
UNIFAC_groups List of dictionaries of UNIFAC subgroup: count groups for each chemical in
the mixture.
Um Internal energy of the mixture at its current state, in units of [J/mol].
V_over_F
Van_der_Waals_areas List of unnormalized Van der Waals areas of all the chemicals in the
mixture, in units of [m^2/mol].
Van_der_Waals_volumes List of unnormalized Van der Waals volumes of all the chemicals in
the mixture, in units of [m^3/mol].
Vm Molar volume of the mixture at its current phase and temperature and pressure, in units of
[m^3/mol].
Vmg Gas-phase molar volume of the mixture at its current temperature, pressure, and composi-
tion in units of [m^3/mol].
Vmg_STP Gas-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current
composition in units of [m^3/mol].
Vmgs Pure component gas-phase molar volumes of the chemicals in the mixture at its current
temperature and pressure, in units of [m^3/mol].
Vml Liquid-phase molar volume of the mixture at its current temperature, pressure, and compo-
sition in units of [m^3/mol].
Vml_STP Liquid-phase molar volume of the mixture at 298.15 K and 101.325 kPa, and the cur-
rent composition in units of [m^3/mol].
Vmls Pure component liquid-phase molar volumes of the chemicals in the mixture at its current
temperature and pressure, in units of [m^3/mol].
Vms
Vmss Pure component solid-phase molar volumes of the chemicals in the mixture at its current
temperature, in units of [m^3/mol].
Z Compressibility factor of the mixture at its current phase and temperature and pressure, [di-
mensionless].
Zg Compressibility factor of the mixture in the gas phase at the current temperature, pressure,
and composition, [dimensionless].
Zg_STP Gas-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the
current composition, [dimensionless].
Zgs Pure component compressibility factors of the chemicals in the mixture in the gas phase at
the current temperature and pressure, [dimensionless].
Zl Compressibility factor of the mixture in the liquid phase at the current temperature, pressure,
and composition, [dimensionless].

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Zl_STP Liquid-phase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and
the current composition, [dimensionless].
Zls Pure component compressibility factors of the chemicals in the liquid phase at the current
temperature and pressure, [dimensionless].
Zss Pure component compressibility factors of the chemicals in the mixture in the solid phase
at the current temperature and pressure, [dimensionless].
alpha Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units
of [m^2/s].
alphag Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].
alphags Pure component thermal diffusivities of the chemicals in the mixture in the gas phase
at the current temperature and pressure, in units of [m^2/s].
alphal Thermal diffusivity of the liquid phase of the mixture if one exists at its current temper-
ature and pressure, in units of [m^2/s].
alphals Pure component thermal diffusivities of the chemicals in the mixture in the liquid phase
at the current temperature and pressure, in units of [m^2/s].
atom_fractions Dictionary of atomic fractions for each atom in the mixture.
atom_fractionss List of dictionaries of atomic fractions for all chemicals in the mixture.
atoms Mole-averaged dictionary of atom counts for all atoms of the chemicals in the mixture.
atomss List of dictionaries of atom counts for all chemicals in the mixture.
charge_balance Charge imbalance of the mixture, in units of [faraday].
charges Charges for all chemicals in the mixture, [faraday].
composition_specified Always needs a composition
conductivity
constants Returns a :obj:`thermo.chemical_package.ChemicalConstantsPackage instance
with constants from the mixture, [-].
economic_statuses List of dictionaries of the economic status for all chemicals in the mixture.
eos Equation of state object held by the mixture.
flow_specified Always needs a flow specified
formulas Chemical formulas for all chemicals in the mixture.
isentropic_exponent Gas-phase ideal-gas isentropic exponent of the mixture at its current
temperature, [dimensionless].
isentropic_exponents Gas-phase pure component ideal-gas isentropic exponent of the
chemicals in the mixture at its current temperature, [dimensionless].
isobaric_expansion Isobaric (constant-pressure) expansion of the mixture at its current
phase, temperature, and pressure in units of [1/K].
isobaric_expansion_g Isobaric (constant-pressure) expansion of the gas phase of the mix-
ture at its current temperature and pressure, in units of [1/K].
isobaric_expansion_gs Pure component isobaric (constant-pressure) expansions of the
chemicals in the mixture in the gas phase at its current temperature and pressure, in units
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isobaric_expansion_l Isobaric (constant-pressure) expansion of the liquid phase of the mix-

ture at its current temperature and pressure, in units of [1/K].
isobaric_expansion_ls Pure component isobaric (constant-pressure) expansions of the
chemicals in the mixture in the liquid phase at its current temperature and pressure, in units
of [1/K].
k Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of
[W/m/K].
kg Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and
composition in units of [Pa*s].
kgs Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its
current temperature and pressure, in units of [W/m/K].
kl Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure,
and composition in units of [Pa*s].
kls Pure component thermal conductivities of the chemicals in the mixture in the liquid phase
at its current temperature and pressure, in units of [W/m/K].
ks
legal_statuses List of dictionaries of the legal status for all chemicals in the mixture.
mass_fractions Dictionary of mass fractions for each atom in the mixture.
mass_fractionss List of dictionaries of mass fractions for all chemicals in the mixture.
mu Viscosity of the mixture at its current phase, temperature, and pressure in units of [Pa*s].
mug Viscosity of the mixture in the gas phase at its current temperature, pressure, and composi-
tion in units of [Pa*s].
mugs Pure component viscosities of the chemicals in the mixture in the gas phase at its current
temperature and pressure, in units of [Pa*s].
mul Viscosity of the mixture in the liquid phase at its current temperature, pressure, and com-
position in units of [Pa*s].
muls Pure component viscosities of the chemicals in the mixture in the liquid phase at its current
temperature and pressure, in units of [Pa*s].
non_pressure_spec_specified Cannot have a stream without an energy-type spec.
nu Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units
of [m^2/s].
nug Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].
nugs Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at
its current temperature and pressure, in units of [m^2/s].
nul Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature
and pressure, in units of [m^2/s].
nuls Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture
at its current temperature and pressure, in units of [m^2/s].
permittivites Pure component relative permittivities of the chemicals in the mixture at its
current temperature, [dimensionless].
phase

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property_package_constants
rho Mass density of the mixture at its current phase and temperature and pressure, in units of
[kg/m^3].
rhog Gas-phase mass density of the mixture at its current temperature, pressure, and composi-
tion in units of [kg/m^3].
rhog_STP Gas-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the current
composition in units of [kg/m^3].
rhogm Molar density of the mixture in the gas phase at the current temperature, pressure, and
composition in units of [mol/m^3].
rhogm_STP Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the
current composition, in units of [mol/m^3].
rhogms Pure component molar densities of the chemicals in the gas phase at the current tem-
perature and pressure, in units of [mol/m^3].
rhogs Pure-component gas-phase mass densities of the chemicals in the mixture at its current
temperature and pressure, in units of [kg/m^3].
rhol Liquid-phase mass density of the mixture at its current temperature, pressure, and compo-
sition in units of [kg/m^3].
rhol_STP Liquid-phase mass density of the mixture at 298.15 K and 101.325 kPa, and the
current composition in units of [kg/m^3].
rholm Molar density of the mixture in the liquid phase at the current temperature, pressure, and
composition in units of [mol/m^3].
rholm_STP Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and
the current composition, in units of [mol/m^3].
rholms Pure component molar densities of the chemicals in the mixture in the liquid phase at
the current temperature and pressure, in units of [mol/m^3].
rhols Pure-component liquid-phase mass density of the chemicals in the mixture at its current
temperature and pressure, in units of [kg/m^3].
rhom Molar density of the mixture at its current phase and temperature and pressure, in units of
[mol/m^3].
rhos
rhosms Pure component molar densities of the chemicals in the solid phase at the current tem-
perature and pressure, in units of [mol/m^3].
rhoss Pure component solid-phase mass density of the chemicals in the mixture at its current
temperature, in units of [kg/m^3].
ringss List of ring counts for all chemicals in the mixture.
sigma Surface tension of the mixture at its current temperature and composition, in units of
[N/m].
sigmas Pure component surface tensions of the chemicals in the mixture at its current temper-
ature, in units of [N/m].
similarity_variables Similarity variables for all chemicals in the mixture, see
smiless SMILES strings for all chemicals in the mixture.

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solubility_parameters Pure component solubility parameters of the chemicals in the mix-

ture at its current temperature and pressure, in units of [Pa^0.5].
specified_composition_vars number of composition variables
specified_flow_vars Always needs only one flow specified
specified_state_vars Always needs two states
speed_of_sound Bulk speed of sound of the mixture at its current temperature, [m/s].
speed_of_sound_g Gas-phase speed of sound of the mixture at its current temperature, [m/s].
speed_of_sound_l Liquid-phase speed of sound of the mixture at its current temperature,
[m/s].
state_specified Always needs a state
state_specs Returns a list of tuples of (state_variable, state_value) representing the thermo-
dynamic state of the system.
synonymss Lists of synonyms for all chemicals in the mixture.
xs
ys

Methods

Hc_volumetric_g([T, P]) Standard higher molar heat of combustion of the mix-

ture, in units of [J/m^3] at the specified T and P in the
gas phase.
Hc_volumetric_g_lower([T, P]) Standard lower molar heat of combustion of the mix-
ture, in units of [J/m^3] at the specified T and P in
the gas phase.
Vfgs([T, P]) Volume fractions of all species in a hypothetical pure-
gas phase at the current or specified temperature and
pressure.
Vfls([T, P]) Volume fractions of all species in a hypothetical pure-
liquid phase at the current or specified temperature
and pressure.
draw_2d([Hs]) Interface for drawing a 2D image of all the molecules
in the mixture.
set_chemical_TP([T, P]) Basic method to change all chemical instances to be
at the T and P specified.
set_chemical_constants() Basic method which retrieves and sets constants of
chemicals to be accessible as lists from a Mixture ob-
ject.

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Bond
Capillary
Grashof
Jakob
Peclet_heat
Reynolds
Weber
calculate
compound_index
eos_pures
flash
flash_caloric
properties
set_Chemical_property_objects
set_TP_sources
set_constant_sources
set_constants
set_eos
set_extensive_flow
set_extensive_properties
set_property_package

calculate(T=None, P=None)

property composition_specified
Always needs a composition
flash(T=None, P=None, VF=None, H=None, Hm=None, S=None, Sm=None, energy=None)

flashed = True
property flow_specified
Always needs a flow specified
property non_pressure_spec_specified
Cannot have a stream without an energy-type spec.
set_extensive_flow(n=None)

set_extensive_properties()

property specified_composition_vars
number of composition variables
property specified_flow_vars
Always needs only one flow specified
property specified_state_vars
Always needs two states
property state_specified
Always needs a state

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property state_specs
Returns a list of tuples of (state_variable, state_value) representing the thermodynamic state of the system.
class thermo.stream.StreamArgs(*, zs=None, ws=None, Vfls=None, Vfgs=None, T=None, P=None,
VF=None, H=None, H_mass=None, S=None, S_mass=None, U=None,
U_mass=None, G=None, G_mass=None, A=None, A_mass=None, V=None,
rho=None, rho_mass=None, ns=None, ms=None, Qls=None, Qgs=None,
m=None, n=None, Q=None, Ql=None, Qg=None, energy=None,
energy_reactive=None, H_reactive=None, Vf_TP=(None, None),
Q_TP=(None, None, ''), flasher=None, single_composition_basis=True)
Bases: object
Attributes
A
A_mass
G
G_mass
H
H_calc
H_mass
H_mass_calc
H_reactive
H_reactive_calc
MW
P
P_calc
Q
Qg
Qg_calc
Qgs
Qgs_calc
Ql
Ql_calc
Qls
Qls_calc
S
S_mass
T
T_calc
U
U_mass

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V
VF
VF_calc
Vfgs
Vfls
Vfls_calc
clean If no variables have been specified, return True, otherwise return False.
composition_spec
composition_specified
energy
energy_calc
energy_reactive
energy_reactive_calc
flow_spec
flow_specified
m
m_calc
ms
ms_calc
n
n_calc
non_pressure_spec_specified
ns
ns_calc
rho
rho_mass
specified_flow_vars
specified_state_vars
state_specified
state_specs
stream
ws
ws_calc
zs
zs_calc

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Methods

copy
flash
flash_state
reconcile_flows
update
value

property A
property A_mass
property G
property G_mass
property H
property H_calc
property H_mass
property H_mass_calc
property H_reactive
property H_reactive_calc
property MW
property P
property P_calc
property Q
property Qg
property Qg_calc
property Qgs
property Qgs_calc
property Ql
property Ql_calc
property Qls
property Qls_calc
property S
property S_mass
property T
property T_calc
property U
property U_mass
property V

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property VF
property VF_calc
property Vfgs
property Vfls
property Vfls_calc
property clean
If no variables have been specified, return True, otherwise return False.
property composition_spec
property composition_specified
copy()

property energy
property energy_calc
property energy_reactive
property energy_reactive_calc
flash(hot_start=None, existing_flash=None)

flash_state(hot_start=None)

flashed = False
property flow_spec
property flow_specified
property m
property m_calc
property ms
property ms_calc
property n
property n_calc
property non_pressure_spec_specified
property ns
property ns_calc
reconcile_flows(n_tol=2e-15, m_tol=2e-15)

property rho
property rho_mass
property specified_flow_vars
property specified_state_vars
property state_specified

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property state_specs
property stream
update(**kwargs)

value(name)

property ws
property ws_calc
property zs
property zs_calc
thermo.stream.energy_balance(inlets, outlets, reactive=False)

thermo.stream.mole_balance(inlets, outlets, compounds, use_mass=True, use_volume=True)

7.28 Thermal Conductivity (thermo.thermal_conductivity)

This module contains implementations of TPDependentProperty representing liquid and vapor thermal conductivity.
A variety of estimation and data methods are available as included in the chemicals library. Additionally liquid and
vapor mixture thermal conductivity predictor objects are implemented subclassing MixtureProperty.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Thermal Conductivity

• Pure Gas Thermal Conductivity
• Mixture Liquid Thermal Conductivity
• Mixture Gas Thermal Conductivity

7.28.1 Pure Liquid Thermal Conductivity

class thermo.thermal_conductivity.ThermalConductivityLiquid(CASRN='', MW=None, Tm=None,

Tb=None, Tc=None, Pc=None,
omega=None, Hfus=None,
extrapolation='linear',
extrapolation_min=0.0001,
**kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with liquid thermal conductivity as a function of temperature and pressure.
For low-pressure (at 1 atm while under the vapor pressure; along the saturation line otherwise) liquids, there
is one source of tabular information, one polynomial-based method, 7 corresponding-states estimators, and the
external library CoolProp.
For high-pressure liquids (also, <1 atm liquids), there are two corresponding-states estimator, and the external
library CoolProp.

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Parameters
CAS [str, optional] The CAS number of the compound, [-]
MW [float, optional] Molecular weight, [g/mol]
Tm [float, optional] Melting point, [K]
Tb [float, optional] Boiling point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
omega [float, optional] Acentric factor, [-]
Hfus [float, optional] Heat of fusion, [J/mol]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.thermal_conductivity.Sheffy_Johnson
chemicals.thermal_conductivity.Sato_Riedel
chemicals.thermal_conductivity.Lakshmi_Prasad
chemicals.thermal_conductivity.Gharagheizi_liquid
chemicals.thermal_conductivity.Nicola_original
chemicals.thermal_conductivity.Nicola
chemicals.thermal_conductivity.Bahadori_liquid
chemicals.thermal_conductivity.DIPPR9G
chemicals.thermal_conductivity.Missenard

Notes

To iterate over all methods, use the lists stored in thermal_conductivity_liquid_methods and
thermal_conductivity_liquid_methods_P for low and high pressure methods respectively.
Low pressure methods:
GHARAGHEIZI_L: CSP method, described in Gharagheizi_liquid.
SATO_RIEDEL: CSP method, described in Sato_Riedel.
NICOLA: CSP method, described in Nicola.
NICOLA_ORIGINAL: CSP method, described in Nicola_original.
SHEFFY_JOHNSON: CSP method, described in Sheffy_Johnson.
BAHADORI_L: CSP method, described in Bahadori_liquid.
LAKSHMI_PRASAD: CSP method, described in Lakshmi_Prasad.

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DIPPR_PERRY_8E: A collection of 340 coefficient sets from the DIPPR database published openly in [3].
Provides temperature limits for all its fluids. EQ100 is used for its fluids.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [2]. Covers a large
temperature range, but does not extrapolate well at very high or very low temperatures. 271 compounds.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow.
VDI_TABULAR: Tabular data in [2] along the saturation curve; interpolation is as set by the user or the default.
High pressure methods:
DIPPR_9G: CSP method, described in DIPPR9G. Calculates a low-pressure thermal conductivity first from the
low-pressure method.
MISSENARD: CSP method, described in Missenard. Calculates a low-pressure thermal conductivity first
from the low-pressure method.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow, but unparalled in accuracy for pressure dependence.

References

[1], [2], [3]

Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate low-pressure liquid thermal con-

ductivity at tempearture T with a given method.
calculate_P(T, P, method) Method to calculate pressure-dependent liquid ther-
mal conductivity at temperature T and pressure P
with a given method.
test_method_validity(T, method) Method to check the validity of a temperature-
dependent low-pressure method.
test_method_validity_P(T, P, method) Method to check the validity of a high-pressure
method.

property Tmax
Maximum temperature (K) at which the current method can calculate the property.
property Tmin
Minimum temperature (K) at which the current method can calculate the property.
calculate(T, method)
Method to calculate low-pressure liquid thermal conductivity at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature of the liquid, [K]

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method [str] Name of the method to use

Returns
kl [float] Thermal conductivity of the liquid at T and a low pressure, [W/m/K]
calculate_P(T, P, method)
Method to calculate pressure-dependent liquid thermal conductivity at temperature T and pressure P with
a given method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate liquid thermal conductivity, [K]
P [float] Pressure at which to calculate liquid thermal conductivity, [K]
method [str] Name of the method to use
Returns
kl [float] Thermal conductivity of the liquid at T and P, [W/m/K]
name = 'liquid thermal conductivity'
property_max = 10.0
Maximum valid value of liquid thermal conductivity. Generous limit.
property_min = 0.0
Mimimum valid value of liquid thermal conductivity.
ranked_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'VDI_TABULAR',
'GHARAGHEIZI_L', 'SHEFFY_JOHNSON', 'SATO_RIEDEL', 'LAKSHMI_PRASAD', 'BAHADORI_L',
'NICOLA', 'NICOLA_ORIGINAL']
Default rankings of the low-pressure methods.
ranked_methods_P = ['COOLPROP', 'DIPPR_9G', 'MISSENARD']
Default rankings of the high-pressure methods.
test_method_validity(T, method)
Method to check the validity of a temperature-dependent low-pressure method. For CSP methods, the
models BAHADORI_L, LAKSHMI_PRASAD, and SHEFFY_JOHNSON are considered valid for all
temperatures. For methods GHARAGHEIZI_L, NICOLA, and NICOLA_ORIGINAL, the methods are
considered valid up to 1.5Tc and down to 0 K. Method SATO_RIEDEL does not work above the critical
point, so it is valid from 0 K to the critical point.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a high-pressure method. For COOLPROP, the fluid must be both a liquid
and under the maximum pressure of the fluid’s EOS. MISSENARD has defined limits; between 0.5Tc

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and 0.8Tc, and below 200Pc. The CSP method DIPPR_9G is considered valid for all temperatures and
pressures.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures and pressures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'W/m/K'
The following variables are available to specify which method to use.
thermo.thermal_conductivity.COOLPROP
thermo.thermal_conductivity.DIPPR_PERRY_8E
thermo.thermal_conductivity.VDI_PPDS
thermo.thermal_conductivity.VDI_TABULAR
thermo.thermal_conductivity.GHARAGHEIZI_L
thermo.thermal_conductivity.SHEFFY_JOHNSON
thermo.thermal_conductivity.SATO_RIEDEL
thermo.thermal_conductivity.LAKSHMI_PRASAD
thermo.thermal_conductivity.BAHADORI_L
thermo.thermal_conductivity.NICOLA
thermo.thermal_conductivity.NICOLA_ORIGINAL
The following variables contain lists of available methods.
thermo.thermal_conductivity.thermal_conductivity_liquid_methods = ['COOLPROP',
'DIPPR_PERRY_8E', 'VDI_PPDS', 'VDI_TABULAR', 'GHARAGHEIZI_L', 'SHEFFY_JOHNSON',
'SATO_RIEDEL', 'LAKSHMI_PRASAD', 'BAHADORI_L', 'NICOLA', 'NICOLA_ORIGINAL']
Holds all low-pressure methods available for the ThermalConductivityLiquid class, for use in iterating over
them.
thermo.thermal_conductivity.thermal_conductivity_liquid_methods_P = ['COOLPROP',
'DIPPR_9G', 'MISSENARD']
Holds all high-pressure methods available for the ThermalConductivityLiquid class, for use in iterating over
them.

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7.28.2 Pure Gas Thermal Conductivity

class thermo.thermal_conductivity.ThermalConductivityGas(CASRN='', MW=None, Tb=None,

Tc=None, Pc=None, Vc=None, Zc=None,
omega=None, dipole=None, Vmg=None,
Cpgm=None, mug=None,
extrapolation='linear',
extrapolation_min=0.0001, **kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with gas thermal conductivity as a function of temperature and pressure.
For gases at atmospheric pressure, there are 7 corresponding-states estimators, one source of tabular information,
and the external library CoolProp.
For gases under the fluid’s boiling point (at sub-atmospheric pressures), and high-pressure gases above the boiling
point, there are three corresponding-states estimators, and the external library CoolProp.
Parameters
CAS [str, optional] The CAS number of the compound, [-]
MW [float, optional] Molecular weight, [g/mol]
Tb [float, optional] Boiling point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
Vc [float, optional] Critical volume, [m^3/mol]
Zc [float, optional] Critical compressibility, [-]
omega [float, optional] Acentric factor, [-]
dipole [float, optional] Dipole moment of the fluid, [debye]
Vmg [float or callable, optional] Molar volume of the fluid at a pressure and temperature or
callable for the same, [m^3/mol]
Cpgm [float or callable, optional] Molar constant-pressure heat capacity of the fluid at a pressure
and temperature or callable for the same, [J/mol/K]
mug [float or callable, optional] Gas viscosity of the fluid at a pressure and temperature or
callable for the same, [Pa*s]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.thermal_conductivity.Bahadori_gas
chemicals.thermal_conductivity.Gharagheizi_gas
chemicals.thermal_conductivity.Eli_Hanley
chemicals.thermal_conductivity.Chung

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chemicals.thermal_conductivity.DIPPR9B
chemicals.thermal_conductivity.Eucken_modified
chemicals.thermal_conductivity.Eucken
chemicals.thermal_conductivity.Stiel_Thodos_dense
chemicals.thermal_conductivity.Eli_Hanley_dense
chemicals.thermal_conductivity.Chung_dense

Notes

To iterate over all methods, use the lists stored in thermal_conductivity_gas_methods and
thermal_conductivity_gas_methods_P for low and high pressure methods respectively.
Low pressure methods:
GHARAGHEIZI_G: CSP method, described in Gharagheizi_gas.
DIPPR_9B: CSP method, described in DIPPR9B.
CHUNG: CSP method, described in Chung.
ELI_HANLEY: CSP method, described in Eli_Hanley.
EUCKEN_MOD: CSP method, described in Eucken_modified.
EUCKEN: CSP method, described in Eucken.
BAHADORI_G: CSP method, described in Bahadori_gas.
DIPPR_PERRY_8E: A collection of 345 coefficient sets from the DIPPR database published openly in [3].
Provides temperature limits for all its fluids. chemicals.dippr.EQ102 is used for its fluids.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [2]. Covers a large
temperature range, but does not extrapolate well at very high or very low temperatures. 275 compounds.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow.
VDI_TABULAR: Tabular data in [2] along the saturation curve; interpolation is as set by the user or the default.
High pressure methods:
STIEL_THODOS_DENSE: CSP method, described in Stiel_Thodos_dense. Calculates a low-pressure
thermal conductivity first.
ELI_HANLEY_DENSE: CSP method, described in Eli_Hanley_dense. Calculates a low-pressure thermal
conductivity first.
CHUNG_DENSE: CSP method, described in Chung_dense. Calculates a low-pressure thermal conductivity
first.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow, but unparalled in accuracy for pressure dependence.

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References

[1], [2], [3]

Methods

calculate(T, method) Method to calculate low-pressure gas thermal con-

ductivity at tempearture T with a given method.
calculate_P(T, P, method) Method to calculate pressure-dependent gas thermal
conductivity at temperature T and pressure P with a
given method.
test_method_validity(T, method) Method to check the validity of a temperature-
dependent low-pressure method.
test_method_validity_P(T, P, method) Method to check the validity of a high-pressure
method.

calculate(T, method)
Method to calculate low-pressure gas thermal conductivity at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature of the gas, [K]
method [str] Name of the method to use
Returns
kg [float] Thermal conductivity of the gas at T and a low pressure, [W/m/K]
calculate_P(T, P, method)
Method to calculate pressure-dependent gas thermal conductivity at temperature T and pressure P with a
given method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate gas thermal conductivity, [K]
P [float] Pressure at which to calculate gas thermal conductivity, [K]
method [str] Name of the method to use
Returns
kg [float] Thermal conductivity of the gas at T and P, [W/m/K]
name = 'gas thermal conductivity'
property_max = 10
Maximum valid value of gas thermal conductivity. Generous limit.
property_min = 0
Mimimum valid value of gas thermal conductivity.
ranked_methods = ['COOLPROP', 'VDI_PPDS', 'DIPPR_PERRY_8E', 'VDI_TABULAR',
'GHARAGHEIZI_G', 'DIPPR_9B', 'CHUNG', 'ELI_HANLEY', 'EUCKEN_MOD', 'EUCKEN',
'BAHADORI_G']
Default rankings of the low-pressure methods.

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ranked_methods_P = ['COOLPROP', 'ELI_HANLEY_DENSE', 'CHUNG_DENSE',

'STIEL_THODOS_DENSE']
Default rankings of the high-pressure methods.
test_method_validity(T, method)
Method to check the validity of a temperature-dependent low-pressure method. For CSP methods, the all
methods are considered valid from 0 K and up.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid. GHARAGHEIZI_G and BAHADORI_G are known to sometimes produce
negative results.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a high-pressure method. For COOLPROP, the fluid must be both a
gas and under the maximum pressure of the fluid’s EOS. The CSP method ELI_HANLEY_DENSE,
CHUNG_DENSE, and STIEL_THODOS_DENSE are considered valid for all temperatures and pres-
sures.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures and pressures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'W/m/K'
thermo.thermal_conductivity.thermal_conductivity_gas_methods = ['COOLPROP',
'DIPPR_PERRY_8E', 'VDI_PPDS', 'VDI_TABULAR', 'GHARAGHEIZI_G', 'DIPPR_9B', 'CHUNG',
'ELI_HANLEY', 'EUCKEN_MOD', 'EUCKEN', 'BAHADORI_G']
Holds all low-pressure methods available for the ThermalConductivityGas class, for use in iterating over
them.
thermo.thermal_conductivity.thermal_conductivity_gas_methods_P = ['COOLPROP',
'ELI_HANLEY_DENSE', 'CHUNG_DENSE', 'STIEL_THODOS_DENSE']
Holds all high-pressure methods available for the ThermalConductivityGas class, for use in iterating over
them.

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7.28.3 Mixture Liquid Thermal Conductivity

class thermo.thermal_conductivity.ThermalConductivityLiquidMixture(CASs=[], ThermalConduc-

tivityLiquids=[], MWs=[],
**kwargs)
Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with thermal conductivity of a liquid mixture as a function of temperature, pressure, and com-
position. Consists of two mixing rule specific to liquid thremal conductivity, one coefficient-based method for
aqueous electrolytes, and mole weighted averaging. Most but not all methods are shown in [1].
Prefered method is DIPPR_9H which requires mass fractions, and pure component liquid thermal conductivities.
This is substantially better than the ideal mixing rule based on mole fractions, LINEAR. Filippov is of similar
accuracy but applicable to binary systems only.
Parameters
CASs [str, optional] The CAS numbers of all species in the mixture, [-]
ThermalConductivityLiquids [list[ThermalConductivityLiquid], optional] ThermalConduc-
tivityLiquid objects created for all species in the mixture, [-]
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]
See also:

chemicals.thermal_conductivity.DIPPR9H
chemicals.thermal_conductivity.Filippov
chemicals.thermal_conductivity.thermal_conductivity_Magomedov

Notes

To iterate over all methods, use the list stored in thermal_conductivity_liquid_mixture_methods.

DIPPR_9H: Mixing rule described in DIPPR9H.
FILIPPOV: Mixing rule described in Filippov; for two binary systems only.
MAGOMEDOV: Coefficient-based method for aqueous electrolytes only, described in thermo.
electrochem.thermal_conductivity_Magomedov.
LINEAR: Mixing rule described in mixing_simple.

References

[1]

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Methods

calculate(T, P, zs, ws, method) Method to calculate thermal conductivity of a liquid

mixture at temperature T, pressure P, mole fractions
zs and weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

calculate(T, P, zs, ws, method)

Method to calculate thermal conductivity of a liquid mixture at temperature T, pressure P, mole fractions
zs and weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
k [float] Thermal conductivity of the liquid mixture, [W/m/K]
name = 'liquid thermal conductivity'
property_max = 10
Maximum valid value of liquid thermal conductivity. Generous limit.
property_min = 0
Mimimum valid value of liquid thermal conductivity.
ranked_methods = ['MAGOMEDOV', 'DIPPR_9H', 'LINEAR', 'FILIPPOV']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. If MAGOMEDOV is applicable
(electrolyte system), no other methods are considered viable. Otherwise, there are no easy checks that can
be performed here.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'W/m/K'

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thermo.thermal_conductivity.thermal_conductivity_liquid_mixture_methods = ['MAGOMEDOV',
'DIPPR_9H', 'FILIPPOV', 'LINEAR']
Holds all mixing rules available for the ThermalConductivityLiquidMixture class, for use in iterating over
them.

7.28.4 Mixture Gas Thermal Conductivity

class thermo.thermal_conductivity.ThermalConductivityGasMixture(MWs=[], Tbs=[], CASs=[],

ThermalConductivityGases=[],
ViscosityGases=[], **kwargs)
Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with thermal conductivity of a gas mixture as a function of temperature, pressure, and compo-
sition. Consists of one mixing rule specific to gas thremal conductivity, and mole weighted averaging.
Prefered method is Lindsay_Bromley which requires mole fractions, pure component viscosities and thermal
conductivities, and the boiling point and molecular weight of each pure component. This is substantially better
than the ideal mixing rule based on mole fractions, LINEAR which is also available. More information on this
topic can be found in [1].
Parameters
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
Tbs [list[float], optional] Boiling points of all species in the mixture, [K]
CASs [str, optional] The CAS numbers of all species in the mixture
ThermalConductivityGases [list[ThermalConductivityGas], optional] ThermalConductivity-
Gas objects created for all species in the mixture, [-]
ViscosityGases [list[ViscosityGas], optional] ViscosityGas objects created for all species in the
mixture, [-]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]
See also:

chemicals.thermal_conductivity.Lindsay_Bromley

Notes

To iterate over all methods, use the list stored in thermal_conductivity_gas_methods.

LINDSAY_BROMLEY: Mixing rule described in Lindsay_Bromley.
LINEAR: Mixing rule described in mixing_simple.

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References

[1]

Methods

calculate(T, P, zs, ws, method) Method to calculate thermal conductivity of a gas

mixture at temperature T, pressure P, mole fractions
zs and weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate thermal conductivity of a gas mixture at temperature T, pressure P, mole fractions zs
and weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
kg [float] Thermal conductivity of gas mixture, [W/m/K]
name = 'gas thermal conductivity'
property_max = 10.0
Maximum valid value of gas thermal conductivity. Generous limit.
property_min = 0.0
Mimimum valid value of gas thermal conductivity.
ranked_methods = ['LINDSAY_BROMLEY', 'LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]

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ws [list[float]] Weight fractions of all species in the mixture, [-]

method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'W/m/K'
thermo.thermal_conductivity.thermal_conductivity_gas_mixture_methods =
['LINDSAY_BROMLEY', 'LINEAR']
Holds all mixing rules available for the ThermalConductivityGasMixture class, for use in iterating over
them.

7.29 UNIFAC Gibbs Excess Model (thermo.unifac)

This module contains functions and classes related to the UNIFAC and its many variants. The bulk of the code relates
to calculating derivativies, or is tables of data.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker or contact
the author at [email protected].

• Main Model (Object-Oriented)

• Main Model (Functional)
• Misc Functions
• Data for Original UNIFAC
• Data for Dortmund UNIFAC
• Data for NIST UNIFAC (2015)
• Data for NIST KT UNIFAC (2011)
• Data for UNIFAC LLE
• Data for Lyngby UNIFAC
• Data for PSRK UNIFAC
• Data for VTPR UNIFAC

7.29.1 Main Model (Object-Oriented)

class thermo.unifac.UNIFAC(T, xs, rs, qs, Qs, vs, psi_coeffs=None, psi_abc=None, version=0)
Class for representing an a liquid with excess gibbs energy represented by the UNIFAC equation. This model is
capable of representing VL and LL behavior, provided the correct interaction parameters are used. [1] and [2]
are good references on this model.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
∑︀𝑛
rs [list[float]] r parameters 𝑟𝑖 = 𝑘=1 𝜈𝑘 𝑅𝑘 , [-]

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∑︀𝑛
qs [list[float]] q parameters 𝑞𝑖 = 𝑘=1 𝜈𝑘 𝑄𝑘 , [-]
Qs [list[float]] Q parameter for each subgroup; subgroups are not required to but are suggested
to be sorted from lowest number to highest number, [-]
vs [list[list[float]]] Indexed by [subgroup][count], this variable is the count of each subgroups in
each compound, [-]
psi_abc [tuple(list[list[float]], 3), optional] psi interaction parameters between each subgroup;
indexed [subgroup][subgroup], not symmetrical; first arg is the matrix for a, then b, and then
c. Only one of psi_abc or psi_coeffs is required, [-]
psi_coeffs [list[list[tuple(float, 3)]], optional] psi interaction parameters between each subgroup;
indexed [subgroup][subgroup][letter], not symmetrical. Only one of psi_abc or psi_coeffs is
required, [-]
version [int, optional] Which version of the model to use [-]
• 0 - original UNIFAC, OR UNIFAC LLE
• 1 - Dortmund UNIFAC (adds T dept, 3/4 power)
• 2 - PSRK (original with T dept function)
• 3 - VTPR (drops combinatorial term, Dortmund UNIFAC otherwise)
• 4 - Lyngby/Larsen has different combinatorial, 2/3 power
• 5 - UNIFAC KT (2 params for psi, Lyngby/Larsen formulation; otherwise same as origi-
nal)

Notes

In addition to the methods presented here, the methods of its base class thermo.activity.GibbsExcess are
available as well.

References

[1], [2]

Examples

The DDBST has published numerous sample problems using UNIFAC; a simple binary system from example
P05.22a in [2] with n-hexane and butanone-2 is shown below:

>>> from thermo.unifac import UFIP, UFSG

>>> GE = UNIFAC.from_subgroups(chemgroups=[{1:2, 2:4}, {1:1, 2:1, 18:1}], T=60+273.
˓→15, xs=[0.5, 0.5], version=0, interaction_data=UFIP, subgroups=UFSG)

>>> GE.gammas()
[1.4276025835, 1.3646545010]
>>> GE.GE(), GE.dGE_dT(), GE.d2GE_dT2()
(923.641197, 0.206721488, -0.00380070204)
>>> GE.HE(), GE.SE(), GE.dHE_dT(), GE.dSE_dT()
(854.77193363, -0.2067214889, 1.266203886, 0.0038007020460)

The solution given by the DDBST has the same values [1.428, 1.365], and can be found here: http://
chemthermo.ddbst.com/Problems_Solutions/Mathcad_Files/05.22a%20VLE%20of%20Hexane-Butanone-2%
20Via%20UNIFAC%20-%20Step%20by%20Step.xps

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Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

Methods

CpE() Calculate and return the first temperature derivative

of excess enthalpy of a liquid phase using an activity
coefficient model.
Fis() Calculate the 𝐹𝑖 terms used in calculating the combi-
natorial part.
GE() Calculate the excess Gibbs energy with the UNIFAC
model.
HE() Calculate and return the excess entropy of a liquid
phase using an activity coefficient model.
SE() Calculates the excess entropy of a liquid phase using
an activity coefficient model.
Thetas() Calculate the Θ𝑚 parameters used in calculating the
residual part.
Thetas_pure() Calculate the Θ𝑚 parameters for each chemical in
the mixture as a pure species, used in calculating the
residual part.
Vis() Calculate the 𝑉𝑖 terms used in calculating the combi-
natorial part.
Vis_modified() Calculate the 𝑉𝑖′ terms used in calculating the com-
binatorial part.
Xs() Calculate the 𝑋𝑚 parameters used in calculating the
residual part.
Xs_pure() Calculate the 𝑋𝑚 parameters for each chemical in
the mixture as a pure species, used in calculating the
residual part.
as_json() Method to create a JSON-friendly representation of
the Gibbs Excess model which can be stored, and
reloaded later.
d2Fis_dxixjs() Calculate the second mole fraction derivative of the
𝐹𝑖 terms used in calculating the combinatorial part.
d2GE_dT2() Calculate the second temperature derivative of excess
Gibbs energy with the UNIFAC model.
d2GE_dTdns() Calculate and return the mole number derivative of
the first temperature derivative of excess Gibbs en-
ergy of a liquid phase using an activity coefficient
model.
d2GE_dTdxs() Calculate the first composition derivative and tem-
perature derivative of excess Gibbs energy with the
UNIFAC model.
d2GE_dxixjs() Calculate the second composition derivative of ex-
cess Gibbs energy with the UNIFAC model.
d2Thetas_dxixjs() Calculate the mole fraction derivatives of the Θ𝑚 pa-
rameters.
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d2Vis_dxixjs() Calculate the second mole fraction derivative of the
𝑉𝑖 terms used in calculating the combinatorial part.
d2Vis_modified_dxixjs() Calculate the second mole fraction derivative of the
𝑉𝑖′ terms used in calculating the combinatorial part.
d2lnGammas_subgroups_dT2() Calculate the second temperature derivative of the
ln Γ𝑘 parameters for the phase; depends on the
phases's composition and temperature.
d2lnGammas_subgroups_dTdxs() Calculate the temperature and mole fraction deriva-
tives of the ln Γ𝑘 parameters for the phase; depends
on the phases's composition and temperature.
d2lnGammas_subgroups_dxixjs() Calculate the second mole fraction derivatives of
the ln Γ𝑘 parameters for the phase; depends on the
phases's composition and temperature.
d2lnGammas_subgroups_pure_dT2() Calculate the second temperature derivative of ln Γ𝑘
pure component parameters for the phase; depends
on the phases's temperature only.
d2lngammas_c_dT2() Second temperature derivatives of the combinatorial
part of the UNIFAC model.
d2lngammas_c_dTdx() Second temperature derivative and first mole fraction
derivative of the combinatorial part of the UNIFAC
model.
d2lngammas_c_dxixjs() Second composition derivative of the combinatorial
part of the UNIFAC model.
d2lngammas_dT2() Calculates the second temperature derivative of the
residual part of the UNIFAC model.
d2lngammas_r_dT2() Calculates the second temperature derivative of the
residual part of the UNIFAC model.
d2lngammas_r_dTdxs() Calculates the first mole fraction derivative of the
temperature derivative of the residual part of the
UNIFAC model.
d2lngammas_r_dxixjs() Calculates the second mole fraction derivative of the
residual part of the UNIFAC model.
d2nGE_dTdns() Calculate and return the partial mole number deriva-
tive of the first temperature derivative of excess Gibbs
energy of a liquid phase using an activity coefficient
model.
d2nGE_dninjs() Calculate and return the second partial mole number
derivative of excess Gibbs energy of a liquid phase
using an activity coefficient model.
d2psis_dT2() Calculate the Ψ term second temperature derivative
matrix for all groups interacting with all other groups.
d3Fis_dxixjxks() Calculate the third mole fraction derivative of the 𝐹𝑖
terms used in calculating the combinatorial part.
d3GE_dT3() Calculate the third temperature derivative of excess
Gibbs energy with the UNIFAC model.
d3Vis_dxixjxks() Calculate the third mole fraction derivative of the 𝑉𝑖
terms used in calculating the combinatorial part.
d3Vis_modified_dxixjxks() Calculate the third mole fraction derivative of the 𝑉𝑖′
terms used in calculating the combinatorial part.
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d3lnGammas_subgroups_dT3() Calculate the third temperature derivative of the ln Γ𝑘
parameters for the phase; depends on the phases's
composition and temperature.
d3lnGammas_subgroups_pure_dT3() Calculate the third temperature derivative of ln Γ𝑘
pure component parameters for the phase; depends
on the phases's temperature only.
d3lngammas_c_dT3() Third temperature derivatives of the combinatorial
part of the UNIFAC model.
d3lngammas_c_dxixjxks() Third composition derivative of the combinatorial
part of the UNIFAC model.
d3lngammas_dT3() Calculates the third temperature derivative of the
residual part of the UNIFAC model.
d3lngammas_r_dT3() Calculates the third temperature derivative of the
residual part of the UNIFAC model.
d3psis_dT3() Calculate the Ψ term third temperature derivative
matrix for all groups interacting with all other groups.
dFis_dxs() Calculate the mole fraction derivative of the 𝐹𝑖 terms
used in calculating the combinatorial part.
dGE_dT() Calculate the first temperature derivative of excess
Gibbs energy with the UNIFAC model.
dGE_dns() Calculate and return the mole number derivative of
excess Gibbs energy of a liquid phase using an activ-
ity coefficient model.
dGE_dxs() Calculate the first composition derivative of excess
Gibbs energy with the UNIFAC model.
dHE_dT() Calculate and return the first temperature derivative
of excess enthalpy of a liquid phase using an activity
coefficient model.
dHE_dns() Calculate and return the mole number derivative of
excess enthalpy of a liquid phase using an activity co-
efficient model.
dHE_dxs() Calculate and return the mole fraction derivative of
excess enthalpy of a liquid phase using an activity co-
efficient model.
dSE_dT() Calculate and return the first temperature derivative
of excess entropy of a liquid phase using an activity
coefficient model.
dSE_dns() Calculate and return the mole number derivative of
excess entropy of a liquid phase using an activity co-
efficient model.
dSE_dxs() Calculate and return the mole fraction derivative of
excess entropy of a liquid phase using an activity co-
efficient model.
dThetas_dxs() Calculate the mole fraction derivatives of the Θ𝑚 pa-
rameters.
dVis_dxs() Calculate the mole fraction derivative of the 𝑉𝑖 terms
used in calculating the combinatorial part.
dVis_modified_dxs() Calculate the mole fraction derivative of the 𝑉𝑖′ terms
used in calculating the combinatorial part.
dgammas_dT() Calculates the first temperature derivative of activity
coefficients with the UNIFAC model.
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dgammas_dns() Calculate and return the mole number derivative of
activity coefficients of a liquid phase using an activity
coefficient model.
dgammas_dxs() Calculates the first mole fraction derivative of activ-
ity coefficients with the UNIFAC model.
dlnGammas_subgroups_dT() Calculate the first temperature derivative of the ln Γ𝑘
parameters for the phase; depends on the phases's
composition and temperature.
dlnGammas_subgroups_dxs() Calculate the mole fraction derivatives of the ln Γ𝑘
parameters for the phase; depends on the phases's
composition and temperature.
dlnGammas_subgroups_pure_dT() Calculate the first temperature derivative of ln Γ𝑘
pure component parameters for the phase; depends
on the phases's temperature only.
dlngammas_c_dT() Temperature derivatives of the combinatorial part of
the UNIFAC model.
dlngammas_c_dxs() First composition derivative of the combinatorial part
of the UNIFAC model.
dlngammas_dT() Calculates the first temperature derivative of the
residual part of the UNIFAC model.
dlngammas_r_dT() Calculates the first temperature derivative of the
residual part of the UNIFAC model.
dlngammas_r_dxs() Calculates the first mole fraction derivative of the
residual part of the UNIFAC model.
dnGE_dns() Calculate and return the partial mole number deriva-
tive of excess Gibbs energy of a liquid phase using an
activity coefficient model.
dnHE_dns() Calculate and return the partial mole number deriva-
tive of excess enthalpy of a liquid phase using an ac-
tivity coefficient model.
dnSE_dns() Calculate and return the partial mole number deriva-
tive of excess entropy of a liquid phase using an ac-
tivity coefficient model.
dpsis_dT() Calculate the Ψ term first temperature derivative ma-
trix for all groups interacting with all other groups.
from_json(json_repr) Method to create a Gibbs Excess model from a JSON-
friendly serialization of another Gibbs Excess model.
from_subgroups(T, xs, chemgroups[, ...]) Method to construct a UNIFAC object from a dictio-
nary of interaction parameters parameters and a list
of dictionaries of UNIFAC keys.
gammas() Calculates the activity coefficients with the UNIFAC
model.
gammas_args([T]) Return a tuple of arguments at the specified tempear-
ture that can be used to efficiently compute gammas
at the specified temperature but with varying compo-
sitions.
gammas_infinite_dilution() Calculate and return the infinite dilution activity co-
efficients of each component.
lnGammas_subgroups() Calculate the ln Γ𝑘 parameters for the phase; depends
on the phases's composition and temperature.
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lnGammas_subgroups_pure() Calculate the ln Γ𝑘 pure component parameters for
the phase; depends on the phases's temperature only.
lngammas_c() Calculates the combinatorial part of the UNIFAC
model.
lngammas_r() Calculates the residual part of the UNIFAC model.
model_hash() Basic method to calculate a hash of the non-state
parts of the model This is useful for comparing to
models to determine if they are the same, i.e. in a
VLL flash it is important to know if both liquids have
the same model.
psis() Calculate the Ψ term matrix for all groups interacting
with all other groups.
state_hash() Basic method to calculate a hash of the state of the
model and its model parameters.
to_T_xs(T, xs) Method to construct a new UNIFAC instance at tem-
perature T, and mole fractions xs with the same pa-
rameters as the existing object.

gammas_from_args

Fis()
Calculate the 𝐹𝑖 terms used in calculating the combinatorial part. A function of mole fractions and the
parameters q only.
𝑞𝑖
𝐹𝑖 = ∑︀
𝑗 𝑞𝑗 𝑥𝑗

This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
Fis [list[float]] F terms size number of components, [-]
GE()
Calculate the excess Gibbs energy with the UNIFAC model.
∑︁
𝐺𝐸 = 𝑅𝑇 𝑥𝑖 (ln 𝛾𝑖𝑐 + ln 𝛾𝑖𝑟 )
𝑖

For the VTPR model, the combinatorial component is set to zero.

Returns
GE [float] Excess Gibbs energy, [J/mol]
Thetas()
Calculate the Θ𝑚 parameters used in calculating the residual part. A function of mole fractions and group
counts only.

𝑄𝑚 𝑋𝑚
Θ𝑚 = ∑︀
𝑛 𝑄𝑛 𝑋𝑛

Returns
Thetas [list[float]] Θ𝑚 terms, size number of subgroups, [-]

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Thetas_pure()
Calculate the Θ𝑚 parameters for each chemical in the mixture as a pure species, used in calculating the
residual part. A function of group counts only.

𝑄𝑚 𝑋𝑚
Θ𝑚 = ∑︀
𝑛 𝑄𝑛 𝑋𝑛

Returns
Thetas_pure [list[list[float]]] Θ𝑚 terms, size number of components by number of sub-
groups and indexed in that order, [-]
Vis()
Calculate the 𝑉𝑖 terms used in calculating the combinatorial part. A function of mole fractions and the
parameters r only.
𝑟𝑖
𝑉𝑖 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗

This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
Vis [list[float]] V terms size number of components, [-]
Vis_modified()
Calculate the 𝑉𝑖′ terms used in calculating the combinatorial part. A function of mole fractions and the
parameters r only.
𝑟𝑖𝑛
𝑉𝑖′ = ∑︀ 𝑛
𝑗 𝑟𝑗 𝑥𝑗

This is used in the UNIFAC Dortmund and UNIFAC-NIST model with n=0.75, and the Lyngby model with
n=2/3.
Returns
Vis_modified [list[float]] Modified V terms size number of components, [-]
Xs()
Calculate the 𝑋𝑚 parameters used in calculating the residual part. A function of mole fractions and group
counts only.
∑︀ 𝑗
𝑗 𝜈𝑚 𝑥𝑗
𝑋𝑚 = ∑︀ ∑︀ 𝑗
𝑗 𝑛 𝜈𝑛 𝑥𝑗

Returns
Xs [list[float]] 𝑋𝑚 terms, size number of subgroups, [-]
Xs_pure()
Calculate the 𝑋𝑚 parameters for each chemical in the mixture as a pure species, used in calculating the
residual part. A function of group counts only, not even mole fractions or temperature.
𝜈𝑚
𝑋𝑚 = ∑︀𝑔𝑟
𝑛 𝜈𝑛

Returns
Xs_pure [list[list[float]]] 𝑋𝑚 terms, size number of subgroups by number of components
and indexed in that order, [-]

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d2Fis_dxixjs()
Calculate the second mole fraction derivative of the 𝐹𝑖 terms used in calculating the combinatorial part. A
function of mole fractions and the parameters q only.

𝜕𝐹𝑖
= 2𝑞𝑖 𝑞𝑗 𝑞𝑘 𝐺3𝑠𝑢𝑚
𝜕𝑥𝑗 𝜕𝑥𝑘

1
𝐺𝑠𝑢𝑚 = ∑︀
𝑗 𝑞 𝑗 𝑥𝑗

This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
d2Fis_dxixjs [list[list[list[float]]]] F terms size number of components by number of com-
ponents by number of components, [-]
d2GE_dT2()
Calculate the second temperature derivative of excess Gibbs energy with the UNIFAC model.

𝜕 2 𝐺𝐸 ∑︁ 𝜕 2 ln 𝛾 𝑟
𝑖
∑︁ 𝜕 ln 𝛾 𝑟
𝑖
= 𝑅𝑇 𝑥 𝑖 + 2𝑅 𝑥𝑖
𝜕𝑇 2 𝑖
𝜕𝑇 2
𝑖
𝜕𝑇

Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy, [J/mol/K^2]
d2GE_dTdxs()
Calculate the first composition derivative and temperature derivative of excess Gibbs energy with the UNI-
FAC model.
⎛ ⎞ ⎡ ⎤
2 𝐸 𝑟 𝑟 𝑐 𝑟 𝑐 𝑟 )︂
𝜕 ln 𝛾 𝜕 ln 𝛾 𝜕 ln 𝛾
(︂
𝜕 𝐺 𝜕 ln 𝛾𝑖 ∑︁ 𝑗 ⎠ 𝜕 ln 𝛾𝑖 𝜕 ln 𝛾𝑖 ∑︁ 𝑗 𝑗 ⎦
= 𝑅𝑇 ⎝ + 𝑥𝑗 +𝑅⎣ + + 𝑥𝑗 +
𝜕𝑇 𝜕𝑥𝑖 𝜕𝑇 𝑗
𝜕𝑥 𝑖 𝜕𝑥 𝑖 𝜕𝑥 𝑖 𝑗
𝜕𝑥 𝑖 𝜕𝑥 𝑖

Returns
dGE_dxs [list[float]] First composition derivative and first temperature derivative of excess
Gibbs energy, [J/mol/K]
d2GE_dxixjs()
Calculate the second composition derivative of excess Gibbs energy with the UNIFAC model.
[︃ ]︃
𝜕 2 𝐺𝐸 ∑︁ (︂ 𝜕 ln 𝛾 𝑐 𝜕 ln 𝛾𝑖𝑟 𝜕 ln 𝛾𝑗𝑐 𝜕 ln 𝛾𝑗𝑟 𝜕 ln 𝛾𝑘𝑐 𝜕 ln 𝛾𝑘𝑟
)︂
𝑖
= 𝑅𝑇 + + + + +
𝜕𝑥𝑗 𝜕𝑥𝑘 𝑖
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑘 𝜕𝑥𝑘 𝜕𝑥𝑗 𝜕𝑥𝑗

Returns
d2GE_dxixjs [list[list[float]]] Second composition derivative of excess Gibbs energy,
[J/mol]
d2Thetas_dxixjs()
Calculate the mole fraction derivatives of the Θ𝑚 parameters. A function of mole fractions and group
counts only.
[︃
𝜕 2 Θ𝑖
∑︀
𝑄𝑖 𝐹 (𝜈𝑥)𝑠𝑢𝑚,𝑖 [ 𝑛 (
= ∑︀ −𝐹 (𝜈)𝑠𝑢𝑚,𝑗 𝜈𝑖,𝑘 − 𝐹 (𝜈)𝑠𝑢𝑚,𝑘 𝜈𝑖,𝑗 + 2𝐹 2 (𝜈)𝑠𝑢𝑚,𝑗 (𝜈)𝑠𝑢𝑚,𝑘 (𝜈𝑥)𝑠𝑢𝑚,𝑖 +
𝜕𝑥𝑗 𝜕𝑥𝑘 𝑛 𝑄𝑛 (𝜈𝑥)𝑠𝑢𝑚,𝑛

1
𝐺 = ∑︀
𝑗 𝑗 𝑋𝑗
𝑄

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𝐹 = ∑︀ ∑︀
𝑗 𝑛𝜈𝑛𝑗 𝑥𝑗
∑︁
(𝜈)𝑠𝑢𝑚,𝑖 = 𝜈𝑗,𝑖
𝑗
∑︁
(𝜈𝑥)𝑠𝑢𝑚,𝑖 = 𝜈𝑖,𝑗 𝑥𝑗
𝑗

Returns
d2Thetas_dxixjs [list[list[list[float]]]] Θ𝑚 terms, size number of subgroups by mole frac-
tions and indexed in that order, [-]
d2Vis_dxixjs()
Calculate the second mole fraction derivative of the 𝑉𝑖 terms used in calculating the combinatorial part. A
function of mole fractions and the parameters r only.
𝜕𝑉𝑖 3
= 2𝑟𝑖 𝑟𝑗 𝑟𝑘 𝑉𝑠𝑢𝑚
𝜕𝑥𝑗 𝜕𝑥𝑘
1
𝑉𝑠𝑢𝑚 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗
This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
d2Vis_dxixjs [list[list[list[float]]]] V terms size number of components by number of com-
ponents by number of components, [-]
d2Vis_modified_dxixjs()
Calculate the second mole fraction derivative of the 𝑉𝑖′ terms used in calculating the combinatorial part. A
function of mole fractions and the parameters r only.
𝜕𝑉𝑖′
= 2𝑟𝑖𝑛 𝑟𝑗𝑛 𝑟𝑘𝑛 𝑉𝑠𝑢𝑚
3
𝜕𝑥𝑗 𝜕𝑥𝑘
1
𝑉𝑠𝑢𝑚 = ∑︀ 𝑛
𝑗 𝑟𝑗 𝑥𝑗
This is used in the UNIFAC Dortmund and UNIFAC-NIST model with n=0.75, and the Lyngby model with
n=2/3.
Returns
d2Vis_modified_dxixjs [list[list[list[float]]]] V’ terms size number of components by num-
ber of components by number of components, [-]
d2lnGammas_subgroups_dT2()
Calculate the second temperature derivative of the ln Γ𝑘 parameters for the phase; depends on the phases’s
composition and temperature.
⎡
2 ∑︁ (︂ 𝜕 2 𝜓𝑖,𝑗
(︂ )︂
𝜕 ln Γ𝑖 2 2 2 𝜕𝜓𝑖,𝑗
= −𝑄 𝑖
⎣𝑍(𝑖)𝐺(𝑖) − 𝐹 (𝑖) 𝑍(𝑖) + 𝜃 𝑗 𝑍(𝑗) − 𝑍(𝑗) 𝐺(𝑗)𝜃 𝜓
𝑗 𝑖,𝑗 + 2𝐹 𝜃
𝑗 𝑗 + 2𝑍(𝑗)3 𝐹 (𝑗)2 𝜃
𝜕𝑇 2 𝑗
𝜕𝑇 𝜕𝑇

𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
𝑔𝑟
∑︁ 𝜕 2 𝜓𝑚,𝑘
𝐺(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 2
1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚,𝑘
Θ

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Returns
d2lnGammas_subgroups_dT2 [list[float]] Second temperature derivative of ln Gamma pa-
rameters for each subgroup, size number of subgroups, [1/K^2]
d2lnGammas_subgroups_dTdxs()
Calculate the temperature and mole fraction derivatives of the ln Γ𝑘 parameters for the phase; depends on
the phases’s composition and temperature.
𝑔𝑟 𝑔𝑟 𝑔𝑟
(︃
𝜕 2 ln Γ𝑘 2
∑︁ 𝜕𝜃𝑚 𝜕𝜓𝑘,𝑚 ∑︁
2 𝜕𝜃𝑚 ∑︁
= −𝑄𝑘 𝐷(𝑘, 𝑖)𝑍(𝑘) − 𝐵(𝑘)𝑊 (𝑘, 𝑖)𝑍(𝑘) + (𝑍(𝑚) )− (𝐵(𝑚)𝑍(𝑚) 𝜓𝑘,𝑚 )− (𝐷
𝜕𝑥𝑖 𝜕𝑇 𝑚
𝜕𝑥𝑖 𝜕𝑇 𝑚
𝜕𝑥𝑖 𝑚

The following groups are used as follows to simplfy the number of evaluations:
𝑔𝑟
∑︁ 𝜕𝜃𝑚
𝑊 (𝑘, 𝑖) = 𝜓𝑚,𝑘
𝑚
𝜕𝑥𝑖

1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚𝑘
Θ
𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
In the below expression, k` refers to a group, and i refers to a component.
𝑔𝑟
∑︁ 𝜕𝜃𝑚 𝜕𝜓𝑚,𝑘
𝐷(𝑘, 𝑖) =
𝑚
𝜕𝑥𝑖 𝜕𝑇

Returns
d2lnGammas_subgroups_dTdxs [list[list[float]]] Temperature and mole fraction deriva-
tives of Gamma parameters for each subgroup, size number of subgroups by number of
components and indexed in that order, [1/K]
d2lnGammas_subgroups_dxixjs()
Calculate the second mole fraction derivatives of the ln Γ𝑘 parameters for the phase; depends on the phases’s
composition and temperature.
𝑔𝑟 𝑔𝑟
(︃
𝜕 2 ln Γ𝑘 ∑︁ ∑︁ 𝜕 2 𝜃𝑚 ∑︁
= −𝑄𝑘 −𝑍(𝑘)𝐾(𝑘, 𝑖, 𝑗) − 𝑍(𝑚)2 𝐾(𝑚, 𝑖, 𝑗)𝜃𝑚 𝜓𝑘,𝑚 − 𝑊 (𝑘, 𝑖)𝑊 (𝑘, 𝑗)𝑍(𝑘)2 + 𝑍𝑚 𝜓𝑘,𝑚 −
𝜕𝑥𝑖 𝜕𝑥𝑗 𝑚 𝑚
𝜕𝑥𝑖 𝜕𝑥𝑗

The following groups are used as follows to simplfy the number of evaluations:
𝑔𝑟
∑︁ 𝜕𝜃𝑚
𝑊 (𝑘, 𝑖) = 𝜓𝑚,𝑘
𝑚
𝜕𝑥𝑖

1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚𝑘
Θ
𝑔𝑟
∑︁ 𝜕 2 𝜃𝑚
𝐾(𝑘, 𝑖, 𝑗) = 𝜓𝑚,𝑘
𝑚
𝜕𝑥𝑖 𝜕𝑥𝑗
Returns
d2lnGammas_subgroups_dxixjs [list[list[list[float]]]] Second mole fraction derivatives of
Gamma parameters for each subgroup, size number of components by number of compo-
nents by number of subgroups and indexed in that order, [-]

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d2lnGammas_subgroups_pure_dT2()
Calculate the second temperature derivative of ln Γ𝑘 pure component parameters for the phase; depends on
the phases’s temperature only.
⎡
𝜕 2 ln Γ𝑖 ∑︁ (︂ 𝜕 2 𝜓𝑖,𝑗
(︂ )︂
2 2 2 𝜕𝜓𝑖,𝑗
= −𝑄𝑖 𝑍(𝑖)𝐺(𝑖) − 𝐹 (𝑖) 𝑍(𝑖) +
⎣ 𝜃𝑗 𝑍(𝑗) − 𝑍(𝑗) 𝐺(𝑗)𝜃𝑗 𝜓𝑖,𝑗 + 2𝐹𝑗 𝜃𝑗 + 2𝑍(𝑗)3 𝐹 (𝑗)2 𝜃
𝜕𝑇 2 𝑗
𝜕𝑇 𝜕𝑇

𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
𝑔𝑟
∑︁ 𝜕 2 𝜓𝑚,𝑘
𝐺(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 2
1
𝑍(𝑘) = ∑︀
𝑚 Θ𝑚 Ψ𝑚,𝑘
In this model, the Θ values come from the UNIFAC.Thetas_pure method, where each compound is as-
sumed to be pure.
Returns
d2lnGammas_subgroups_pure_dT2 [list[list[float]]] Second temperature derivative of ln
Gamma parameters for each subgroup, size number of subgroups by number of components
and indexed in that order, [1/K^2]
d2lngammas_c_dT2()
Second temperature derivatives of the combinatorial part of the UNIFAC model. Zero in all variations.
𝜕 2 ln 𝛾𝑖𝑐
=0
𝜕𝑇 2
Returns
d2lngammas_c_dT2 [list[float]] Combinatorial lngammas term second temperature deriva-
tives, size number of components, [-]
d2lngammas_c_dTdx()
Second temperature derivative and first mole fraction derivative of the combinatorial part of the UNIFAC
model. Zero in all variations.
𝜕 3 ln 𝛾𝑖𝑐
=0
𝜕𝑇 2 𝜕𝑥𝑗
Returns
d2lngammas_c_dTdx [list[list[float]]] Combinatorial lngammas term second temperature
derivatives, size number of components by number of components, [-]
d2lngammas_c_dxixjs()
Second composition derivative of the combinatorial part of the UNIFAC model. For the modified UNIFAC
model, the equation is as follows; for the original UNIFAC and UNIFAC LLE, replace 𝑉𝑖′ with 𝑉𝑖 .
⎛ (︂ 𝑑
)︂
2
𝑉𝑖 𝑑𝑥 𝑑 𝑑𝑥 𝐹𝑖 𝑑
𝐹𝑖 𝑑𝑥𝑑 𝑉𝑖 𝑑 𝑑
𝐹𝑖 𝑑𝑥 𝑉𝑖 𝑑
2𝑉𝑖 𝑑𝑥 𝐹𝑖 𝑑𝑥𝑑 𝐹𝑖 𝑉𝑖 𝑑𝑥 𝐹𝑖
𝑑 𝑗 𝑑
𝑑𝑥𝑗 𝑉𝑖 −
2
𝑑𝑥𝑘 𝑉𝑖
𝑑 𝑗 𝑑𝑥 𝑑𝑥
𝜕 ln 𝛾𝑖𝑐 ⎜ − 𝑑𝑥𝑘 𝑑𝑥𝑗 𝑉𝑖 +
𝑘
𝐹𝑖 + 𝑗 𝐹𝑖 𝑘 + 𝑘 𝐹𝑖 𝑗 − 𝑗
𝐹𝑖2
𝑘
𝐹𝑖
= 5𝑞𝑖 ⎜ + +
𝜕𝑥𝑗 𝜕𝑥𝑘 ⎝ 𝑉𝑖 𝑉𝑖2

For the Lyngby model, the following equations are used:

𝜕 2 ln 𝛾𝑖𝑐 𝜕 2 𝑉𝑖′ 1 𝜕 2 𝑉𝑖′ 1 𝜕𝑉𝑖′ 𝜕𝑉𝑖′
=− + ′ − 2
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑗 𝜕𝑥𝑘 𝑉𝑖 𝜕𝑥𝑗 𝜕𝑥𝑘 (𝑉𝑖′ ) 𝜕𝑥𝑗 𝜕𝑥𝑘

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Returns
d2lngammas_c_dxixjs [list[list[list[float]]]] Combinatorial lngammas term second compo-
sition derivative, size number of components by number of components by number of com-
ponents, [-]
d2lngammas_dT2()
Calculates the second temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 2 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 ln Γ𝑘 𝜕 2 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 2 𝜕𝑇 2 𝜕𝑇 2
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
d2lngammas_r_dT2 [list[float]] Residual lngammas terms second temperature derivative,
size number of components [1/K^2]
d2lngammas_r_dT2()
Calculates the second temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 2 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 ln Γ𝑘 𝜕 2 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 2 𝜕𝑇 2 𝜕𝑇 2
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
d2lngammas_r_dT2 [list[float]] Residual lngammas terms second temperature derivative,
size number of components [1/K^2]
d2lngammas_r_dTdxs()
Calculates the first mole fraction derivative of the temperature derivative of the residual part of the UNIFAC
model.
𝑔𝑟
𝜕 2 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 ln Γ𝑚
= 𝜈𝑚
𝜕𝑥𝑗 𝜕𝑇 𝑚
𝜕𝑥𝑗 𝜕𝑇

Returns
d2lngammas_r_dTdxs [list[list[float]]] First mole fraction derivative and temperature
derivative of residual lngammas terms, size number of components by number of com-
ponents [-]
d2lngammas_r_dxixjs()
Calculates the second mole fraction derivative of the residual part of the UNIFAC model.
𝑔𝑟
𝜕 2 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 ln Γ𝑚
2 = 𝜈𝑚
𝜕𝑥𝑗 𝑚
𝜕𝑥2𝑗

Returns
d2lngammas_r_dxixjs [list[list[list[float]]]] Second mole fraction derivative of the residual
lngammas terms, size number of components by number of components by number of
components [-]
d2psis_dT2()
Calculate the Ψ term second temperature derivative matrix for all groups interacting with all other groups.

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The main model calculates the derivative as a function of three coefficients;

(︃ (︁ 2 )︁2 )︃
2(2𝑇 𝑐𝑚𝑛 +𝑏𝑚𝑛 ) 2𝑇 𝑐𝑚𝑛 +𝑏𝑚𝑛 − 𝑇 𝑐𝑚𝑛 +𝑇 𝑏𝑚𝑛 +𝑎𝑚𝑛
2(𝑇 2 𝑐𝑚𝑛 +𝑇 𝑏𝑚𝑛 +𝑎𝑚𝑛 ) 𝑇 2 𝑐𝑚𝑛 +𝑇 𝑏𝑚𝑛 +𝑎𝑚𝑛
𝑒−
𝑇
−2𝑐𝑚𝑛 + 𝑇 + 𝑇 − 𝑇2
𝑇

𝜕 2 Ψ𝑚𝑛
=
𝜕𝑇 2 𝑇
Only the first, a coefficient, is used in the original UNIFAC model as well as the UNIFAC-LLE model, so
the expression simplifies to:
)︀ − 𝑎𝑚𝑛
𝑎𝑚𝑛 −2 + 𝑎𝑚𝑛
(︀
𝜕 2 Ψ𝑚𝑛 𝑇 𝑒 𝑇
2
= 3
𝜕𝑇 𝑇
For the Lyngby model, the second temperature derivative is:
(︃
(︀ )︀ 𝑎1 +𝑎2 (𝑇 −𝑇0 )+𝑎3 (𝑇 ln ( 𝑇𝑇0 )+𝑇 −𝑇0 ) 2 2(𝑎1 +𝑎2 (𝑇 −𝑇0 )+𝑎3 (𝑇 ln
(︂ )︂
2𝑎2 + 2𝑎3 ln 𝑇𝑇0 + 𝑎3 + 𝑎2 + 𝑎3 ln 𝑇𝑇0 −
(︀ )︀
𝑇 − 𝑇
𝜕 2 Ψ𝑚𝑘
=
𝜕𝑇 2 𝑇2
with 𝑇0 = 298.15 K and the a coefficients are specific to each pair of main groups, and they are asymmetric,
so 𝑎0,𝑚𝑘 ̸= 𝑎0,𝑘𝑚 .
Returns
d2psis_dT2 [list[list[float]]] Second temperature derivative of`psi` terms, size subgroups x
subgroups [-]
d3Fis_dxixjxks()
Calculate the third mole fraction derivative of the 𝐹𝑖 terms used in calculating the combinatorial part. A
function of mole fractions and the parameters q only.
𝜕𝐹𝑖
= −6𝑞𝑖 𝑞𝑗 𝑞𝑘 𝑞𝑚 𝐺4𝑠𝑢𝑚
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚
1
𝐺𝑠𝑢𝑚 = ∑︀
𝑗 𝑞 𝑗 𝑥𝑗
This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
d3Fis_dxixjxks [list[list[list[list[float]]]]] F terms size number of components by number of
components by number of components by number of components, [-]
d3GE_dT3()
Calculate the third temperature derivative of excess Gibbs energy with the UNIFAC model.
𝜕 3 𝐺𝐸 ∑︁ 𝜕 3 ln 𝛾 𝑟
𝑖
∑︁ 𝜕 2 ln 𝛾 𝑟
𝑖
3
= 𝑅𝑇 𝑥𝑖 3
+ 3𝑅 𝑥𝑖 2
𝜕𝑇 𝑖
𝜕𝑇 𝑖
𝜕𝑇

Returns
d3GE_dT3 [float] Third temperature derivative of excess Gibbs energy, [J/mol/K^3]
d3Vis_dxixjxks()
Calculate the third mole fraction derivative of the 𝑉𝑖 terms used in calculating the combinatorial part. A
function of mole fractions and the parameters r only.
𝜕𝑉𝑖 4
= −6𝑟𝑖 𝑟𝑗 𝑟𝑘 𝑟𝑚 𝑉𝑠𝑢𝑚
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚
1
𝑉𝑠𝑢𝑚 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗
This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.

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Returns
d3Vis_dxixjxks [list[list[list[list[float]]]]] V terms size number of components by number
of components by number of components by number of components, [-]
d3Vis_modified_dxixjxks()
Calculate the third mole fraction derivative of the 𝑉𝑖′ terms used in calculating the combinatorial part. A
function of mole fractions and the parameters r only.

𝜕𝑉𝑖′
= −6𝑟𝑖𝑛 𝑟𝑗𝑛 𝑟𝑘𝑛 𝑟𝑚
𝑛 4
𝑉𝑠𝑢𝑚
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚

1
𝑉𝑠𝑢𝑚 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗

This is used in the UNIFAC Dortmund and UNIFAC-NIST model with n=0.75, and the Lyngby model with
n=2/3.
Returns
d3Vis_modified_dxixjxks [list[list[list[list[float]]]]] V’ terms size number of components
by number of components by number of components by number of components, [-]
d3lnGammas_subgroups_dT3()
Calculate the third temperature derivative of the ln Γ𝑘 parameters for the phase; depends on the phases’s
composition and temperature.

𝜕 3 ln Γ𝑖 𝜕3𝜓
[︂ (︂
3 3 2
= 𝑄 𝑖 −𝐻(𝑖)𝑍(𝑖) − 2𝐹 (𝑖) 𝑍(𝑖) + 3𝐹 (𝑖)𝐺(𝑖)𝑍(𝑖) + −𝜃 𝑗 𝑍(𝑗) + 𝐻(𝑗)𝑍(𝑗)2 𝜃(𝑗)𝜓𝑖,𝑗 − 6𝐹 (𝑗)2 𝑍(𝑗)3 𝜃𝑗
𝜕𝑇 3 𝜕𝑇 3
𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
𝑔𝑟
∑︁ 𝜕 2 𝜓𝑚,𝑘
𝐺(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 2
𝑔𝑟
∑︁ 𝜕 3 𝜓𝑚,𝑘
𝐻(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 3
1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚,𝑘
Θ
Returns
d3lnGammas_subgroups_dT3 [list[float]] Third temperature derivative of ln Gamma pa-
rameters for each subgroup, size number of subgroups, [1/K^3]
d3lnGammas_subgroups_pure_dT3()
Calculate the third temperature derivative of ln Γ𝑘 pure component parameters for the phase; depends on
the phases’s temperature only.

𝜕 3 ln Γ𝑖 𝜕3𝜓
[︂ (︂
3 3 2
3
= 𝑄 𝑖 −𝐻(𝑖)𝑍(𝑖) − 2𝐹 (𝑖) 𝑍(𝑖) + 3𝐹 (𝑖)𝐺(𝑖)𝑍(𝑖) + −𝜃𝑗 𝑍(𝑗) 3 + 𝐻(𝑗)𝑍(𝑗)2 𝜃(𝑗)𝜓𝑖,𝑗 − 6𝐹 (𝑗)2 𝑍(𝑗)3 𝜃𝑗
𝜕𝑇 𝜕𝑇
𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
𝑔𝑟
∑︁ 𝜕 2 𝜓𝑚,𝑘
𝐺(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 2

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𝑔𝑟
∑︁ 𝜕 3 𝜓𝑚,𝑘
𝐻(𝑘) = 𝜃𝑚
𝑚
𝜕𝑇 3
1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚,𝑘
Θ
In this model, the Θ values come from the UNIFAC.Thetas_pure method, where each compound is as-
sumed to be pure.
Returns
d3lnGammas_subgroups_pure_dT3 [list[list[float]]] Third temperature derivative of ln
Gamma parameters for each subgroup, size number of subgroups by number of compo-
nents and indexed in that order, [1/K^3]
d3lngammas_c_dT3()
Third temperature derivatives of the combinatorial part of the UNIFAC model. Zero in all variations.
𝜕 3 ln 𝛾𝑖𝑐
=0
𝜕𝑇 3
Returns
d3lngammas_c_dT3 [list[float]] Combinatorial lngammas term second temperature deriva-
tives, size number of components, [-]
d3lngammas_c_dxixjxks()
Third composition derivative of the combinatorial part of the UNIFAC model. For the modified UNIFAC
model, the equation is as follows; for the original UNIFAC and UNIFAC LLE, replace 𝑉𝑖′ with 𝑉𝑖 .
𝑑3 ′ 𝑑 ′ 𝑑2 ′ 𝑑 ′ 𝑑2 ′ 𝑑 ′ 𝑑2 ′
𝜕 ln 𝛾𝑖𝑐 𝑑3 𝑑𝑥𝑚 𝑑𝑥𝑘 𝑑𝑥𝑗 𝑉 𝑖 𝑑𝑥𝑗 𝑉 𝑖 𝑑𝑥𝑚 𝑑𝑥𝑘 𝑉 𝑖 𝑑𝑥𝑘 𝑉 𝑖 𝑑𝑥𝑚 𝑑𝑥𝑗 𝑉 𝑖 𝑑𝑥𝑚 𝑉 𝑖 𝑑𝑥𝑘 𝑑𝑥𝑗 𝑉 𝑖 2
=− 𝑉 𝑖′ + − − − +
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚 𝑑𝑥𝑚 𝑑𝑥𝑘 𝑑𝑥𝑗 𝑉 𝑖′ 𝑉 𝑖′2 𝑉 𝑖′2 𝑉 𝑖′2
For the Lyngby model, the following equations are used:
𝜕 3 ln 𝛾𝑖𝑐 𝜕 3 𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 2 𝜕𝑉𝑖′ 𝜕𝑉𝑖′ 𝜕
(︂ )︂ (︂ )︂
1 1
= − 1 − + + +
𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚 𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚 𝑉𝑖′ (𝑉𝑖′ )2 𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕𝑥𝑚 𝜕𝑥𝑘 𝜕𝑥𝑗 𝜕𝑥𝑚 𝜕𝑥𝑚 𝜕𝑥𝑗 𝜕𝑥𝑘 (𝑉𝑖′ )3 𝜕𝑥𝑗 𝜕𝑥𝑘 𝜕
Returns
d3lngammas_c_dxixjxks [list[list[list[list[float]]]]] Combinatorial lngammas term third
composition derivative, size number of components by number of components by num-
ber of components by number of components, [-]
d3lngammas_dT3()
Calculates the third temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 3 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 3 ln Γ𝑘 𝜕 3 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 3 𝜕𝑇 3 𝜕𝑇 3
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
d3lngammas_r_dT3 [list[float]] Residual lngammas terms third temperature derivative,
size number of components [1/K^3]
d3lngammas_r_dT3()
Calculates the third temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 3 ln 𝛾𝑖𝑟 ∑︁ 2
(𝑖) 𝜕 3 ln Γ𝑘 𝜕 3 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 3 𝜕𝑇 3 𝜕𝑇 3
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

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Returns
d3lngammas_r_dT3 [list[float]] Residual lngammas terms third temperature derivative,
size number of components [1/K^3]
d3psis_dT3()
Calculate the Ψ term third temperature derivative matrix for all groups interacting with all other groups.
The main model calculates the derivative as a function of three coefficients;
(︃
(︁ 2
)︁ (︁ )︁
𝑇 2 𝑐𝑚𝑛 +𝑇 𝑏𝑚𝑛 +𝑎𝑚𝑛 6(2𝑇 𝑐𝑚𝑛 +𝑏𝑚𝑛
6𝑐𝑚𝑛 + 6 𝑐𝑚𝑛 − 2𝑇 𝑐𝑚𝑛𝑇+𝑏𝑚𝑛 + 𝑇 𝑐𝑚𝑛 +𝑇𝑇𝑏2𝑚𝑛 +𝑎𝑚𝑛 2𝑇 𝑐𝑚𝑛 + 𝑏𝑚𝑛 − 𝑇 − 𝑇
𝜕 3 Ψ𝑚𝑛
=
𝜕𝑇 3 𝑇2
Only the first, a coefficient, is used in the original UNIFAC model as well as the UNIFAC-LLE model, so
the expression simplifies to:
𝑎2𝑚𝑛
(︁ )︁ 𝑎
6𝑎𝑚𝑛 𝑚𝑛
3
𝜕 Ψ𝑚𝑛 𝑎 𝑚𝑛 6 − 𝑇 + 𝑇2 𝑒− 𝑇
=
𝜕𝑇 3 𝑇4
For the Lyngby model, the third temperature derivative is:
(︃ (︂ )︂3 (︂
𝑇0
𝑎1 +𝑎2 (𝑇 −𝑇0 )+𝑎3 (𝑇 ln ( )+𝑇 −𝑇0 )
6𝑎2 + 6𝑎3 ln 𝑇 + 4𝑎3 + 𝑎2 + 𝑎3 ln 𝑇𝑇0 −
(︀ 𝑇 )︀ (︀ )︀ 𝑇
(︀ 𝑇 )︀
0
𝑇 + 3 𝑎2 + 𝑎3 ln 𝑇
0
3
𝜕 Ψ𝑚𝑘
=−
𝜕𝑇 3
with 𝑇0 = 298.15 K and the a coefficients are specific to each pair of main groups, and they are asymmetric,
so 𝑎0,𝑚𝑘 ̸= 𝑎0,𝑘𝑚 .
Returns
d3psis_dT3 [list[list[float]]] Third temperature derivative of`psi` terms, size subgroups x
subgroups [-]
dFis_dxs()
Calculate the mole fraction derivative of the 𝐹𝑖 terms used in calculating the combinatorial part. A function
of mole fractions and the parameters q only.

𝜕𝐹𝑖
= −𝑞𝑖 𝑞𝑗 𝐺2𝑠𝑢𝑚
𝜕𝑥𝑗

1
𝐺𝑠𝑢𝑚 = ∑︀
𝑗 𝑞 𝑗 𝑥𝑗

This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
dFis_dxs [list[list[float]]] F terms size number of components by number of components, [-]
dGE_dT()
Calculate the first temperature derivative of excess Gibbs energy with the UNIFAC model.

𝜕𝐺𝐸 ∑︁ 𝜕 ln 𝛾 𝑟
𝑖 𝐺𝐸
= 𝑅𝑇 𝑥𝑖 +
𝜕𝑇 𝑖
𝜕𝑇 𝑇

Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy, [J/mol/K]

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dGE_dxs()
Calculate the first composition derivative of excess Gibbs energy with the UNIFAC model.
𝜕𝐺𝐸 ∑︁ (︂ 𝜕 ln 𝛾𝑗𝑐 𝜕 ln 𝛾𝑗𝑟
)︂
= 𝑅𝑇 (ln 𝛾𝑖𝑐 + ln 𝛾𝑖𝑟 ) + 𝑅𝑇 𝑥𝑗 +
𝜕𝑥𝑖 𝑗
𝜕𝑥𝑖 𝜕𝑥𝑖

Returns
dGE_dxs [list[float]] First composition derivative of excess Gibbs energy, [J/mol]
dThetas_dxs()
Calculate the mole fraction derivatives of the Θ𝑚 parameters. A function of mole fractions and group
counts only.
[︃ (︃ 𝑔𝑟 𝑔𝑟
)︃ ]︃
𝜕Θ𝑖 ∑︁ ∑︁
= 𝐹 𝐺𝑄𝑖 𝐹 𝐺(𝜈𝑥)𝑠𝑢𝑚,𝑖 𝐹 𝑄𝑘 (𝜈)𝑠𝑢𝑚,𝑗 (𝜈𝑥)𝑠𝑢𝑚,𝑘 − 𝑄𝑘 𝜈𝑘,𝑗 − 𝐹 (𝜈)𝑠𝑢𝑚,𝑗 (𝜈𝑥)𝑠𝑢𝑚,𝑖 + 𝜈𝑖𝑗
𝜕𝑥𝑗
𝑘 𝑘

1
𝐺 = ∑︀
𝑗 𝑗 𝑋𝑗
𝑄
1
𝐹 = ∑︀ ∑︀
𝑗 𝑛𝜈𝑛𝑗 𝑥𝑗
∑︁
(𝜈)𝑠𝑢𝑚,𝑖 = 𝜈𝑗,𝑖
𝑗
∑︁
(𝜈𝑥)𝑠𝑢𝑚,𝑖 = 𝜈𝑖,𝑗 𝑥𝑗
𝑗

Returns
dThetas_dxs [list[list[float]]] Mole fraction derivatives of Θ𝑚 terms, size number of sub-
groups by mole fractions and indexed in that order, [-]
dVis_dxs()
Calculate the mole fraction derivative of the 𝑉𝑖 terms used in calculating the combinatorial part. A function
of mole fractions and the parameters r only.
𝜕𝑉𝑖 2
= −𝑟𝑖 𝑟𝑗 𝑉𝑠𝑢𝑚
𝜕𝑥𝑗
1
𝑉𝑠𝑢𝑚 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗
This is used in the UNIFAC, UNIFAC-LLE, UNIFAC Dortmund, UNIFAC-NIST, and PSRK models.
Returns
dVis_dxs [list[list[float]]] V terms size number of components by number of components,
[-]
dVis_modified_dxs()
Calculate the mole fraction derivative of the 𝑉𝑖′ terms used in calculating the combinatorial part. A function
of mole fractions and the parameters r only.
𝜕𝑉𝑖′
= −𝑟𝑖𝑛 𝑟𝑗𝑛 𝑉𝑠𝑢𝑚
2
𝜕𝑥𝑗
1
𝑉𝑠𝑢𝑚 = ∑︀ 𝑛
𝑗 𝑟𝑗 𝑥𝑗
This is used in the UNIFAC Dortmund and UNIFAC-NIST model with n=0.75, and the Lyngby model with
n=2/3.

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Returns
dVis_modified_dxs [list[list[float]]] V’ terms size number of components by number of
components, [-]
dgammas_dT()
Calculates the first temperature derivative of activity coefficients with the UNIFAC model.
𝜕𝛾𝑖 𝜕 ln 𝛾𝑖𝑟
= 𝛾𝑖
𝜕𝑇 𝜕𝑇
Returns
dgammas_dT [list[float]] First temperature derivative of activity coefficients, size number
of components [1/K]
dgammas_dns()
Calculate and return the mole number derivative of activity coefficients of a liquid phase using an activity
coefficient model.
⎛ 2 𝐸 ⎞
𝜕 𝐺
𝜕𝛾𝑖 𝜕𝑥 𝜕𝑥
= 𝛾𝑖 ⎝ 𝑖 𝑗 ⎠
𝜕𝑛𝑖 𝑅𝑇

Returns
dgammas_dns [list[list[float]]] Mole number derivatives of activity coefficients, [1/mol]
dgammas_dxs()
Calculates the first mole fraction derivative of activity coefficients with the UNIFAC model.

𝜕 ln 𝛾𝑖𝑟 𝜕 ln 𝛾𝑖𝑐
(︂ )︂
𝜕𝛾𝑖
= 𝛾𝑖 +
𝜕𝑥𝑗 𝜕𝑥𝑗 𝜕𝑥𝑗

For the VTPR variant, the combinatorial part is skipped:

𝜕 ln 𝛾𝑖𝑟
(︂ )︂
𝜕𝛾𝑖
= 𝛾𝑖
𝜕𝑥𝑗 𝜕𝑥𝑗

Returns
dgammas_dxs [list[list[float]]] First mole fraction derivative of activity coefficients, size
number of components by number of components [-]
dlnGammas_subgroups_dT()
Calculate the first temperature derivative of the ln Γ𝑘 parameters for the phase; depends on the phases’s
composition and temperature.
⎛ ⎞
𝑔𝑟 [︂ ]︂
𝜕 ln Γ𝑖 ∑︁ 𝜕𝜓 𝑖,𝑗
= 𝑄𝑖 ⎝ 𝑍(𝑗) 𝜃𝑗 + 𝜃𝑗 𝜓𝑖,𝑗 𝐹 (𝑗)𝑍(𝑗) − 𝐹 (𝑖)𝑍(𝑖)⎠
𝜕𝑇 𝑗
𝜕𝑇

𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚,𝑘
Θ
Returns
dlnGammas_subgroups_dT [list[float]] First temperature derivative of ln Gamma param-
eters for each subgroup, size number of subgroups, [1/K]

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dlnGammas_subgroups_dxs()
Calculate the mole fraction derivatives of the ln Γ𝑘 parameters for the phase; depends on the phases’s
composition and temperature.
(︃ ∑︀𝑔𝑟 𝜕𝜃𝑚 𝑔𝑟 𝑔𝑟 ∑︀𝑔𝑟
)︃
𝜕 ln Γ𝑘 𝑚 𝜓𝑚,𝑘 𝜕𝑥𝑖
∑︁ 𝜓𝑘,𝑚 𝜕𝜃
𝜕𝑥𝑖
𝑚 ∑︁ ( 𝑛 𝜓𝑛,𝑚 𝜕𝜃𝜕𝑥𝑖 )𝜃𝑚 𝜓𝑘,𝑚
𝑛

= 𝑄𝑘 − ∑︀𝑔𝑟 − ∑︀𝑔𝑟 + ∑︀𝑔𝑟

𝜕𝑥𝑖 𝑚 𝜃𝑚 𝜓𝑚,𝑘 𝑚 𝑛 𝜃𝑛 𝜓𝑛,𝑚 𝑚
( 𝑛 𝜃𝑛 𝜓𝑛,𝑚 )2
The group W is used internally as follows to simplfy the number of evaluations.
𝑔𝑟
∑︁ 𝜕𝜃𝑚
𝑊 (𝑘, 𝑖) = 𝜓𝑚,𝑘
𝑚
𝜕𝑥𝑖
Returns
dlnGammas_subgroups_dxs [list[list[float]]] Mole fraction derivatives of Gamma param-
eters for each subgroup, size number of subgroups by number of components and indexed
in that order, [-]
dlnGammas_subgroups_pure_dT()
Calculate the first temperature derivative of ln Γ𝑘 pure component parameters for the phase; depends on
the phases’s temperature only.
⎛ ⎞
𝑔𝑟 [︂ ]︂
𝜕 ln Γ𝑖 ∑︁ 𝜕𝜓 𝑖,𝑗
= 𝑄𝑖 ⎝ 𝑍(𝑗) 𝜃𝑗 + 𝜃𝑗 𝜓𝑖,𝑗 𝐹 (𝑗)𝑍(𝑗) − 𝐹 (𝑖)𝑍(𝑖)⎠
𝜕𝑇 𝑗
𝜕𝑇

𝑔𝑟
∑︁ 𝜕𝜓𝑚,𝑘
𝐹 (𝑘) = 𝜃𝑚
𝑚
𝜕𝑇
1
𝑍(𝑘) = ∑︀
𝑚 𝑚 Ψ𝑚,𝑘
Θ
In this model, the Θ values come from the UNIFAC.Thetas_pure method, where each compound is as-
sumed to be pure.
Returns
dlnGammas_subgroups_pure_dT [list[list[float]]] First temperature derivative of ln
Gamma parameters for each subgroup, size number of subgroups by number of compo-
nents and indexed in that order, [1/K]
dlngammas_c_dT()
Temperature derivatives of the combinatorial part of the UNIFAC model. Zero in all variations.
𝜕 ln 𝛾𝑖𝑐
=0
𝜕𝑇
Returns
dlngammas_c_dT [list[float]] Combinatorial lngammas term temperature derivatives, size
number of components, [-]
dlngammas_c_dxs()
First composition derivative of the combinatorial part of the UNIFAC model. For the modified UNIFAC
model, the equation is as follows; for the original UNIFAC and UNIFAC LLE, replace 𝑉𝑖′ with 𝑉𝑖 .
[︃(︃ 𝜕𝑉𝑖 𝜕𝐹𝑖
)︃ 𝜕𝑉𝑖 𝜕𝐹𝑖
]︃ 𝜕𝑉𝑖′
𝜕 ln 𝛾𝑖𝑐 𝜕𝑥𝑗 𝑉𝑖 𝜕𝑥 𝐹 𝑖 𝜕𝑥 𝑉𝑖 𝜕𝑥 𝜕𝑉 ′
𝜕𝑥
𝑗 𝑖
= −5𝑞𝑖 − − 𝑗 + 𝑗
− + ′𝑗
𝜕𝑥𝑗 𝐹𝑖 𝐹𝑖2 𝑉𝑖 𝐹𝑖 𝐹𝑖2 𝜕𝑥𝑗 𝑉𝑖
For the Lyngby model, the following equations are used:
𝜕 ln 𝛾𝑖𝑐 −𝜕𝑉𝑖′ 1 𝜕𝑉 ′
= + ′ 𝑖
𝜕𝑥𝑗 𝜕𝑥𝑗 𝑉𝑖 𝜕𝑥𝑗

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Returns
dlngammas_c_dxs [list[list[float]]] Combinatorial lngammas term first composition deriva-
tive, size number of components by number of components, [-]
dlngammas_dT()
Calculates the first temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 ln 𝛾𝑖𝑟 ∑︁ (𝑖) 𝜕 ln Γ𝑘 𝜕 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 𝜕𝑇 𝜕𝑇
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
dlngammas_r_dT [list[float]] Residual lngammas terms first temperature derivative, size
number of components [1/K]
dlngammas_r_dT()
Calculates the first temperature derivative of the residual part of the UNIFAC model.
𝑔𝑟
[︃ (𝑖)
]︃
𝜕 ln 𝛾𝑖𝑟 ∑︁ (𝑖) 𝜕 ln Γ𝑘 𝜕 ln Γ𝑘
= 𝜈𝑘 −
𝜕𝑇 𝜕𝑇 𝜕𝑇
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
dlngammas_r_dT [list[float]] Residual lngammas terms first temperature derivative, size
number of components [1/K]
dlngammas_r_dxs()
Calculates the first mole fraction derivative of the residual part of the UNIFAC model.
𝑔𝑟
𝜕 ln 𝛾𝑖𝑟 ∑︁
(𝑖) 𝜕 ln Γ𝑚
= 𝜈𝑚
𝜕𝑥𝑗 𝑚
𝜕𝑥𝑗

Returns
dlngammas_r_dxs [list[list[float]]] First mole fraction derivative of residual lngammas
terms, size number of components by number of components [-]
dpsis_dT()
Calculate the Ψ term first temperature derivative matrix for all groups interacting with all other groups.
The main model calculates the derivative as a function of three coefficients;
−𝑇 2 𝑐𝑚𝑛 − 𝑇 𝑏𝑚𝑛 − 𝑎𝑚𝑛
(︂ )︂
𝜕Ψ𝑚𝑛 −2𝑇 𝑐𝑚𝑛 − 𝑏𝑚𝑛 −𝑇 2 𝑐𝑚𝑛 −𝑇 𝑏𝑚𝑛 −𝑎𝑚𝑛
= − 2
𝑒 𝑇
𝜕𝑇 𝑇 𝑇
Only the first, a coefficient, is used in the original UNIFAC model as well as the UNIFAC-LLE model, so
the expression simplifies to:
𝑎𝑚𝑛
𝜕Ψ𝑚𝑛 𝑎𝑚𝑛 𝑒− 𝑇
=
𝜕𝑇 𝑇2
For the Lyngby model, the first temperature derivative is:
(︃ )︀ )︃ 𝑇
−𝑎2 − 𝑎3 ln 𝑇𝑇0 −𝑎1 − 𝑎2 (𝑇 − 𝑇0 ) − 𝑎3 𝑇 ln 𝑇𝑇0 + 𝑇 − 𝑇0
(︀ )︀ (︀ (︀ )︀
−𝑎1 −𝑎2 (𝑇 −𝑇0 )−𝑎3 (𝑇 ln ( 0 )+𝑇 −𝑇0 )
𝜕Ψ𝑚𝑘 𝑇
= − 𝑒 𝑇
𝜕𝑇 𝑇 𝑇2

with 𝑇0 = 298.15 K and the a coefficients are specific to each pair of main groups, and they are asymmetric,
so 𝑎0,𝑚𝑘 ̸= 𝑎0,𝑘𝑚 .

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Returns
dpsis_dT [list[list[float]]] First temperature derivative of`psi` terms, size subgroups x sub-
groups [-]
static from_subgroups(T, xs, chemgroups, subgroups=None, interaction_data=None, version=0)
Method to construct a UNIFAC object from a dictionary of interaction parameters parameters and a list
of dictionaries of UNIFAC keys. As the actual implementation is matrix based not dictionary based, this
method can be quite convenient.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
chemgroups [list[dict]] List of dictionaries of subgroup IDs and their counts for all species
in the mixture, [-]
subgroups [dict[int: UNIFAC_subgroup], optional] UNIFAC subgroup data; available dic-
tionaries in this module include UFSG (original), DOUFSG (Dortmund), or NISTUFSG.
The default depends on the given version, [-]
interaction_data [dict[int: dict[int: tuple(a_mn, b_mn, c_mn)]], optional] UNIFAC in-
teraction parameter data; available dictionaries in this module include UFIP (original),
DOUFIP2006 (Dortmund parameters published in 2006), DOUFIP2016 (Dortmund pa-
rameters published in 2016), and NISTUFIP. The default depends on the given version,
[-]
version [int, optional] Which version of the model to use. Defaults to 0, [-]
• 0 - original UNIFAC, OR UNIFAC LLE
• 1 - Dortmund UNIFAC (adds T dept, 3/4 power)
• 2 - PSRK (original with T dept function)
• 3 - VTPR (drops combinatorial term, Dortmund UNIFAC otherwise)
• 4 - Lyngby/Larsen has different combinatorial, 2/3 power
• 5 - UNIFAC KT (2 params for psi, Lyngby/Larsen formulation; otherwise same as orig-
inal)
Returns
UNIFAC [UNIFAC] Object for performing calculations with the UNIFAC activity coefficient
model, [-]

Notes

Warning: For version 0, the interaction data and subgroups default to the original UNIFAC model
(not LLE).
For version 1, the interaction data defaults to the Dortmund parameters publshed in 2016 (not 2006).

Examples

Mixture of [‘benzene’, ‘cyclohexane’, ‘acetone’, ‘ethanol’] according to the Dortmund UNIFAC model:

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>>> from thermo.unifac import DOUFIP2006, DOUFSG

>>> T = 373.15
>>> xs = [0.2, 0.3, 0.1, 0.4]
>>> chemgroups = [{9: 6}, {78: 6}, {1: 1, 18: 1}, {1: 1, 2: 1, 14: 1}]
>>> GE = UNIFAC.from_subgroups(T=T, xs=xs, chemgroups=chemgroups, version=1,␣
˓→interaction_data=DOUFIP2006, subgroups=DOUFSG)

>>> GE
UNIFAC(T=373.15, xs=[0.2, 0.3, 0.1, 0.4], rs=[2.2578, 4.2816, 2.3373, 2.
˓→4951999999999996], qs=[2.5926, 5.181, 2.7308, 2.6616], Qs=[1.0608, 0.7081, 0.

˓→4321, 0.8927, 1.67, 0.8635], vs=[[0, 0, 1, 1], [0, 0, 0, 1], [6, 0, 0, 0], [0,

˓→ 0, 0, 1], [0, 0, 1, 0], [0, 6, 0, 0]], psi_abc=([[0.0, 0.0, 114.2, 2777.0,␣

˓→433.6, -117.1], [0.0, 0.0, 114.2, 2777.0, 433.6, -117.1], [16.07, 16.07, 0.0,␣

˓→3972.0, 146.2, 134.6], [1606.0, 1606.0, 3049.0, 0.0, -250.0, 3121.0], [199.0,␣

˓→199.0, -57.53, 653.3, 0.0, 168.2], [170.9, 170.9, -2.619, 2601.0, 464.5, 0.

˓→0]], [[0.0, 0.0, 0.0933, -4.674, 0.1473, 0.5481], [0.0, 0.0, 0.0933, -4.674,␣

˓→0.1473, 0.5481], [-0.2998, -0.2998, 0.0, -13.16, -1.237, -1.231], [-4.746, -4.

˓→746, -12.77, 0.0, 2.857, -13.69], [-0.8709, -0.8709, 1.212, -1.412, 0.0, -0.

˓→8197], [-0.8062, -0.8062, 1.094, -1.25, 0.1542, 0.0]], [[0.0, 0.0, 0.0, 0.

˓→001551, 0.0, -0.00098], [0.0, 0.0, 0.0, 0.001551, 0.0, -0.00098], [0.0, 0.0,␣

˓→0.0, 0.01208, 0.004237, 0.001488], [0.0009181, 0.0009181, 0.01435, 0.0, -0.

˓→006022, 0.01446], [0.0, 0.0, -0.003715, 0.000954, 0.0, 0.0], [0.001291, 0.

˓→001291, -0.001557, -0.006309, 0.0, 0.0]]), version=1)

gammas()
Calculates the activity coefficients with the UNIFAC model.

𝛾𝑖 = exp (ln 𝛾𝑖𝑐 + ln 𝛾𝑖𝑟 )

For the VTPR variant, the combinatorial part is skipped:

𝛾𝑖 = exp(ln 𝛾𝑖𝑟 )

Returns
gammas [list[float]] Activity coefficients, size number of components [-]
gammas_args(T=None)
Return a tuple of arguments at the specified tempearture that can be used to efficiently compute gammas at
the specified temperature but with varying compositions. This is useful in the context of a TP flash.
lnGammas_subgroups()
Calculate the ln Γ𝑘 parameters for the phase; depends on the phases’s composition and temperature.
[︃ ]︃
∑︁ ∑︁ Θ𝑚 Ψ𝑘𝑚
ln Γ𝑘 = 𝑄𝑘 1 − ln Θ𝑚 Ψ𝑚𝑘 − ∑︀
𝑚 𝑚 𝑛 Θ𝑛 Ψ𝑛𝑚

Returns
lnGammas_subgroups [list[float]] Gamma parameters for each subgroup, size number of
subgroups, [-]
lnGammas_subgroups_pure()
Calculate the ln Γ𝑘 pure component parameters for the phase; depends on the phases’s temperature only.
[︃ ]︃
∑︁ ∑︁ Θ𝑚 Ψ𝑘𝑚
ln Γ𝑘 = 𝑄𝑘 1 − ln Θ𝑚 Ψ𝑚𝑘 − ∑︀
𝑚 𝑚 𝑛 Θ𝑛 Ψ𝑛𝑚

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In this model, the Θ values come from the UNIFAC.Thetas_pure method, where each compound is as-
sumed to be pure.
Returns
lnGammas_subgroups_pure [list[list[float]]] Gamma parameters for each subgroup, size
number of subgroups by number of components and indexed in that order, [-]
lngammas_c()
Calculates the combinatorial part of the UNIFAC model. For the modified UNIFAC model, the equation is
as follows; for the original UNIFAC and UNIFAC LLE, replace 𝑉𝑖′ with 𝑉𝑖 .
(︂ (︂ )︂)︂
𝑉𝑖 𝑉𝑖
ln 𝛾𝑖𝑐 = 1 − 𝑉 ′ 𝑖 + ln(𝑉 ′ 𝑖 ) − 5𝑞𝑖 1 − + ln
𝐹𝑖 𝐹𝑖
For the Lyngby model:

ln 𝛾𝑖𝑐 = ln (𝑉𝑖′ ) + 1 − 𝑉𝑖′

Returns
lngammas_c [list[float]] Combinatorial lngammas terms, size number of components [-]
lngammas_r()
Calculates the residual part of the UNIFAC model.
𝑔𝑟 [︁ ]︁
(𝑖) (𝑖)
∑︁
ln 𝛾𝑖𝑟 = 𝜈𝑘 ln Γ𝑘 − ln Γ𝑘
𝑘

where the second Gamma is the pure-component Gamma of group k in component i.

Returns
lngammas_r [list[float]] Residual lngammas terms, size number of components [-]
property model_id
A unique numerical identifier refering to the thermodynamic model being implemented. For internal use.
psis()
Calculate the Ψ term matrix for all groups interacting with all other groups.
The main model calculates it as a function of three coefficients;
−𝑎𝑚𝑛 − 𝑏𝑚𝑛 𝑇 − 𝑐𝑚𝑛 𝑇 2
(︂ )︂
Ψ𝑚𝑛 = exp
𝑇
Only the first, a coefficient, is used in the original UNIFAC model as well as the UNIFAC-LLE model, so
the expression simplifies to:
(︂ )︂
−𝑎𝑚𝑛
Ψ𝑚𝑛 = exp
𝑇
For the Lyngby model, the temperature dependence is modified slightly, as follows:
−𝑎1 −𝑎2 (𝑇 −𝑇0 )−𝑎3 𝑇 ln ( ( 𝑇𝑇0 )+𝑇 −𝑇0 )
Ψ𝑚𝑘 = 𝑒 𝑇

with 𝑇0 = 298.15 K and the a coefficients are specific to each pair of main groups, and they are asymmetric,
so 𝑎0,𝑚𝑘 ̸= 𝑎0,𝑘𝑚 .
Returns
psis [list[list[float]]] psi terms, size subgroups x subgroups [-]

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to_T_xs(T, xs)
Method to construct a new UNIFAC instance at temperature T, and mole fractions xs with the same param-
eters as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [UNIFAC] New UNIFAC object at the specified conditions [-]

Notes

If the new temperature is the same temperature as the existing temperature, if the psi terms or their deriva-
tives have been calculated, they will be set to the new object as well. If the mole fractions are the same,
various subgroup terms are also kept.

7.29.2 Main Model (Functional)

thermo.unifac.UNIFAC_gammas(T, xs, chemgroups, cached=None, subgroup_data=None,

interaction_data=None, modified=False)
Calculates activity coefficients using the UNIFAC model (optionally modified), given a mixture’s temperature,
liquid mole fractions, and optionally the subgroup data and interaction parameter data of your choice. The default
is to use the original UNIFAC model, with the latest parameters published by DDBST. The model supports
modified forms (Dortmund, NIST) when the modified parameter is True.
Parameters
T [float] Temperature of the system, [K]
xs [list[float]] Mole fractions of all species in the system in the liquid phase, [-]
chemgroups [list[dict]] List of dictionaries of subgroup IDs and their counts for all species in
the mixture, [-]
subgroup_data [dict[UNIFAC_subgroup]] UNIFAC subgroup data; available dictionaries in
this module are UFSG (original), DOUFSG (Dortmund), or NISTUFSG ([4]).
interaction_data [dict[dict[tuple(a_mn, b_mn, c_mn)]]] UNIFAC interaction parameter data;
available dictionaries in this module are UFIP (original), DOUFIP2006 (Dortmund parame-
ters as published by 2006), DOUFIP2016 (Dortmund parameters as published by 2016), and
NISTUFIP ([4]).
modified [bool] True if using the modified form and temperature dependence, otherwise False.
Returns
gammas [list[float]] Activity coefficients of all species in the mixture, [-]

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Notes

The actual implementation of UNIFAC is formulated slightly different than the formulas above for computational
efficiency. DDBST switched to using the more efficient forms in their publication, but the numerical results are
identical.
The model is as follows:

ln 𝛾𝑖 = ln 𝛾𝑖𝑐 + ln 𝛾𝑖𝑟

Combinatorial component
𝑛
𝜑𝑖 𝑧 𝜃𝑖 𝜑𝑖 ∑︁
ln 𝛾𝑖𝑐 = ln + 𝑞𝑖 ln + 𝐿𝑖 − 𝑥𝑗 𝐿𝑗
𝑥𝑖 2 𝜑𝑖 𝑥𝑖 𝑗=1

𝑥𝑖 𝑞 𝑖
𝜃𝑖 = ∑︀𝑛
𝑗=1 𝑥𝑗 𝑞𝑗
𝑥𝑖 𝑟𝑖
𝜑𝑖 = ∑︀𝑛
𝑗=1 𝑥𝑗 𝑟𝑗

𝐿𝑖 = 5(𝑟𝑖 − 𝑞𝑖 ) − (𝑟𝑖 − 1)
Residual component
𝑛 [︁ ]︁
(𝑖) (𝑖)
∑︁
ln 𝛾𝑖𝑟 = 𝜈𝑘 ln Γ𝑘 − ln Γ𝑘
𝑘
[︃ ]︃
Θ Ψ
∑︀ 𝑚 𝑘𝑚
∑︁ ∑︁
ln Γ𝑘 = 𝑄𝑘 1 − ln Θ𝑚 Ψ𝑚𝑘 −
𝑚 𝑚 𝑛 Θ𝑛 Ψ𝑛𝑚

𝑄𝑚 𝑋𝑚
Θ𝑚 = ∑︀
𝑛 𝑄𝑛 𝑋𝑛
∑︀ 𝑗
𝑗 𝜈𝑚 𝑥𝑗
𝑋𝑚 = ∑︀ ∑︀ 𝑗
𝑗 𝑛 𝜈𝑛 𝑥𝑗

R and Q
𝑛
∑︁
𝑟𝑖 = 𝜈𝑘 𝑅𝑘
𝑘=1

𝑛
∑︁
𝑞𝑖 = 𝜈𝑘 𝑄𝑘
𝑘=1

The newer forms of UNIFAC (Dortmund, NIST) calculate the combinatorial part slightly differently:
(︂ (︂ )︂)︂
𝑐 ′ ′ 𝑉𝑖 𝑉𝑖
ln 𝛾𝑖 = 1 − 𝑉 𝑖 + ln(𝑉 𝑖 ) − 5𝑞𝑖 1 − + ln
𝐹𝑖 𝐹𝑖
3/4
𝑟𝑖
𝑉𝑖′ = ∑︀ 3/4
𝑗 𝑟𝑗 𝑥𝑗
𝑟𝑖
𝑉𝑖 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗
𝑞𝑖
𝐹𝑖 = ∑︀
𝑗 𝑞 𝑗 𝑥𝑗

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Although this form looks substantially different than the original, it infact reverts to the original form if only 𝑉𝑖′
is replaced by 𝑉𝑖 . This is more clear when looking at the full rearranged form as in [3].
In some publications such as [5], the nomenclature is such that 𝜃𝑖 and 𝜑 do not contain the top 𝑥𝑖 , making
𝜃𝑖 = 𝐹𝑖 and 𝜑𝑖 = 𝑉𝑖 . [5] is also notable for having supporting information containing very nice sets of analytical
derivatives.
UNIFAC LLE uses the original formulation of UNIFAC, and otherwise only different interaction parameters.

References

[1], [2], [3], [4], [5]

Examples

>>> UNIFAC_gammas(T=333.15, xs=[0.5, 0.5], chemgroups=[{1:2, 2:4}, {1:1, 2:1, 18:1}

˓→])

[1.427602583562, 1.364654501010]

>>> from thermo.unifac import DOUFIP2006

>>> UNIFAC_gammas(373.15, [0.2, 0.3, 0.2, 0.2],
... [{9:6}, {78:6}, {1:1, 18:1}, {1:1, 2:1, 14:1}],
... subgroup_data=DOUFSG, interaction_data=DOUFIP2006, modified=True)
[1.1864311137, 1.44028013391, 1.20447983349, 1.972070609029]

thermo.unifac.UNIFAC_psi(T, subgroup1, subgroup2, subgroup_data, interaction_data, modified=False)

Calculates the interaction parameter psi(m, n) for two UNIFAC subgroups, given the system temperature, the
UNIFAC subgroups considered for the variant of UNIFAC used, the interaction parameters for the variant of
UNIFAC used, and whether or not the temperature dependence is modified from the original form, as shown
below.
Original temperature dependence:
(︂ )︂
−𝑎𝑚𝑛
Ψ𝑚𝑛 = exp
𝑇
Modified temperature dependence:
−𝑎𝑚𝑛 − 𝑏𝑚𝑛 𝑇 − 𝑐𝑚𝑛 𝑇 2
(︂ )︂
Ψ𝑚𝑛 = exp
𝑇
Parameters
T [float] Temperature of the system, [K]
subgroup1 [int] First UNIFAC subgroup for identifier, [-]
subgroup2 [int] Second UNIFAC subgroup for identifier, [-]
subgroup_data [dict[UNIFAC_subgroup]] Normally provided as inputs to UNIFAC.
interaction_data [dict[dict[tuple(a_mn, b_mn, c_mn)]]] Normally provided as inputs to UNI-
FAC.
modified [bool] True if the modified temperature dependence is used by the interaction param-
eters, otherwise False
Returns
psi [float] UNIFAC interaction parameter term, [-]

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Notes

UNIFAC interaction parameters are asymmetric. No warning is raised if an interaction parameter is missing.

References

[1], [2]

Examples

>>> from thermo.unifac import UFSG, UFIP, DOUFSG, DOUFIP2006

>>> UNIFAC_psi(307, 18, 1, UFSG, UFIP)

0.9165248264184787

>>> UNIFAC_psi(373.15, 9, 78, DOUFSG, DOUFIP2006, modified=True)

1.3703140538273264

7.29.3 Misc Functions

thermo.unifac.UNIFAC_RQ(groups, subgroup_data=None)
Calculates UNIFAC parameters R and Q for a chemical, given a dictionary of its groups, as shown in [1]. Most
UNIFAC methods use the same subgroup values; however, a dictionary of UNIFAC_subgroup instances may be
specified as an optional second parameter.
𝑛
∑︁
𝑟𝑖 = 𝜈𝑘 𝑅𝑘
𝑘=1

𝑛
∑︁
𝑞𝑖 = 𝜈𝑘 𝑄𝑘
𝑘=1

Parameters
groups [dict[count]] Dictionary of numeric subgroup IDs : their counts
subgroup_data [None or dict[UNIFAC_subgroup]] Optional replacement for standard sub-
groups; leave as None to use the original UNIFAC subgroup r and q values.
Returns
R [float] R UNIFAC parameter (normalized Van der Waals Volume) [-]
Q [float] Q UNIFAC parameter (normalized Van der Waals Area) [-]

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Notes

These parameters have some predictive value for other chemical properties.

References

[1]

Examples

Hexane

>>> UNIFAC_RQ({1:2, 2:4})

(4.4998000000000005, 3.856)

thermo.unifac.Van_der_Waals_volume(R)
Calculates a species Van der Waals molar volume with the UNIFAC method, given a species’s R parameter.

𝑉𝑤𝑘 = 15.17𝑅𝑘

Parameters
R [float] R UNIFAC parameter (normalized Van der Waals Volume) [-]
Returns
V_vdw [float] Unnormalized Van der Waals volume, [m^3/mol]

Notes

The volume was originally given in cm^3/mol, but is converted to SI here.

References

[1]

Examples

>>> Van_der_Waals_volume(4.4998)
6.826196599999999e-05

thermo.unifac.Van_der_Waals_area(Q)
Calculates a species Van der Waals molar surface area with the UNIFAC method, given a species’s Q parameter.

𝐴𝑤𝑘 = 2.5 × 109 𝑄𝑘

Parameters
Q [float] Q UNIFAC parameter (normalized Van der Waals Area) [-]
Returns
A_vdw [float] Unnormalized Van der Waals surface area, [m^2/mol]

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Notes

The volume was originally given in cm^2/mol, but is converted to SI here.

References

[1]

Examples

>>> Van_der_Waals_area(3.856)
964000.0

thermo.unifac.chemgroups_to_matrix(chemgroups)
Index by [group index][compound index]

>>> chemgroups_to_matrix([{9: 6}, {2: 6}, {1: 1, 18: 1}, {1: 1, 2: 1, 14: 1}])
[[0, 0, 1, 1], [0, 6, 0, 1], [6, 0, 0, 0], [0, 0, 0, 1], [0, 0, 1, 0]]

thermo.unifac.UNIFAC_group_assignment_DDBST(CAS, model)
Lookup the group assignment of a compound in either the ‘UNIFAC’ the ‘MODIFIED_UNIFAC’, or the ‘PSRK’
model. These values are read from a sqlite database on demand.
Parameters
CAS [str] CAS number, [-]
model [str] One of ‘UNIFAC’, ‘MODIFIED_UNIFAC’, or ‘PSRK’, [-]
Returns
asssignments [dict] The group assignments and their counts; note that an empty dictionary in-
dicates the fragmentation is not available, [-]

Examples

>>> UNIFAC_group_assignment_DDBST('50-14-6', 'UNIFAC')

{1: 5, 2: 8, 3: 6, 4: 1, 6: 1, 7: 1, 8: 2, 14: 1}

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7.29.4 Data for Original UNIFAC

thermo.unifac.UFSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH2=C>, 8: <CH=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14: <OH>,
15: <CH3OH>, 16: <H2O>, 17: <ACOH>, 18: <CH3CO>, 19: <CH2CO>, 20: <CHO>, 21: <CH3COO>,
22: <CH2COO>, 23: <HCOO>, 24: <CH3O>, 25: <CH2O>, 26: <CHO>, 27: <THF>, 28: <CH3NH2>, 29:
<CH2NH2>, 30: <CHNH2>, 31: <CH3NH>, 32: <CH2NH>, 33: <CHNH>, 34: <CH3N>, 35: <CH2N>, 36:
<ACNH2>, 37: <C5H5N>, 38: <C5H4N>, 39: <C5H3N>, 40: <CH3CN>, 41: <CH2CN>, 42: <COOH>, 43:
<HCOOH>, 44: <CH2CL>, 45: <CHCL>, 46: <CCL>, 47: <CH2CL2>, 48: <CHCL2>, 49: <CCL2>, 50:
<CHCL3>, 51: <CCL3>, 52: <CCL4>, 53: <ACCL>, 54: <CH3NO2>, 55: <CH2NO2>, 56: <CHNO2>, 57:
<ACNO2>, 58: <CS2>, 59: <CH3SH>, 60: <CH2SH>, 61: <FURFURAL>, 62: <DOH>, 63: <I>, 64:
<BR>, 65: <CH=-C>, 66: <C=-C>, 67: <DMSO>, 68: <ACRY>, 69: <CL-(C=C)>, 70: <C=C>, 71:
<ACF>, 72: <DMF>, 73: <HCON(CH2)2>, 74: <CF3>, 75: <CF2>, 76: <CF>, 77: <COO>, 78:
<SIH3>, 79: <SIH2>, 80: <SIH>, 81: <SI>, 82: <SIH2O>, 83: <SIHO>, 84: <SIO>, 85: <NMP>,
86: <CCL3F>, 87: <CCL2F>, 88: <HCCL2F>, 89: <HCCLF>, 90: <CCLF2>, 91: <HCCLF2>, 92:
<CCLF3>, 93: <CCL2F2>, 94: <AMH2>, 95: <AMHCH3>, 96: <AMHCH2>, 97: <AM(CH3)2>, 98:
<AMCH3CH2>, 99: <AM(CH2)2>, 100: <C2H5O2>, 101: <C2H4O2>, 102: <CH3S>, 103: <CH2S>, 104:
<CHS>, 105: <MORPH>, 106: <C4H4S>, 107: <C4H3S>, 108: <C4H2S>, 109: <NCO>, 118:
<(CH2)2SU>, 119: <CH2CHSU>, 178: <IMIDAZOL>, 179: <BTI>}
thermo.unifac.UFMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8, 70]), 3: ('ACH',
[9, 10]), 4: ('ACCH2', [11, 12, 13]), 5: ('OH', [14]), 6: ('CH3OH', [15]), 7: ('H2O',
[16]), 8: ('ACOH', [17]), 9: ('CH2CO', [18, 19]), 10: ('CHO', [20]), 11: ('CCOO', [21,
22]), 12: ('HCOO', [23]), 13: ('CH2O', [24, 25, 26, 27]), 14: ('CNH2', [28, 29, 30]), 15:
('CNH', [31, 32, 33]), 16: ('(C)3N', [34, 35]), 17: ('ACNH2', [36]), 18: ('PYRIDINE',
[37, 38, 39]), 19: ('CCN', [40, 41]), 20: ('COOH', [42, 43]), 21: ('CCL', [44, 45, 46]),
22: ('CCL2', [47, 48, 49]), 23: ('CCL3', [50, 51]), 24: ('CCL4', [52]), 25: ('ACCL',
[53]), 26: ('CNO2', [54, 55, 56]), 27: ('ACNO2', [57]), 28: ('CS2', [58]), 29: ('CH3SH',
[59, 60]), 30: ('FURFURAL', [61]), 31: ('DOH', [62]), 32: ('I', [63]), 33: ('BR', [64]),
34: ('C=-C', [65, 66]), 35: ('DMSO', [67]), 36: ('ACRY', [68]), 37: ('CLCC', [69]), 38:
('ACF', [71]), 39: ('DMF', [72, 73]), 40: ('CF2', [74, 75, 76]), 41: ('COO', [77]), 42:
('SIH2', [78, 79, 80, 81]), 43: ('SIO', [82, 83, 84]), 44: ('NMP', [85]), 45: ('CCLF',
[86, 87, 88, 89, 90, 91, 92, 93]), 46: ('CON(AM)', [94, 95, 96, 97, 98, 99]), 47:
('OCCOH', [100, 101]), 48: ('CH2S', [102, 103, 104]), 49: ('MORPH', [105]), 50:
('THIOPHEN', [106, 107, 108]), 51: ('NCO', [109]), 55: ('SULFONES', [118, 119]), 84:
('IMIDAZOL', [178]), 85: ('BTI', [179])}
thermo.unifac.UFIP
Interaction parameters for the original unifac model.
Type dict[int: dict[int: float]]

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7.29.5 Data for Dortmund UNIFAC

thermo.unifac.DOUFSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH2=C>, 8: <CH=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14:
<OH(P)>, 15: <CH3OH>, 16: <H2O>, 17: <ACOH>, 18: <CH3CO>, 19: <CH2CO>, 20: <CHO>, 21:
<CH3COO>, 22: <CH2COO>, 23: <HCOO>, 24: <CH3O>, 25: <CH2O>, 26: <CHO>, 27: <THF>, 28:
<CH3NH2>, 29: <CH2NH2>, 30: <CHNH2>, 31: <CH3NH>, 32: <CH2NH>, 33: <CHNH>, 34: <CH3N>,
35: <CH2N>, 36: <ACNH2>, 37: <AC2H2N>, 38: <AC2HN>, 39: <AC2N>, 40: <CH3CN>, 41: <CH2CN>,
42: <COOH>, 43: <HCOOH>, 44: <CH2CL>, 45: <CHCL>, 46: <CCL>, 47: <CH2CL2>, 48: <CHCL2>,
49: <CCL2>, 50: <CHCL3>, 51: <CCL3>, 52: <CCL4>, 53: <ACCL>, 54: <CH3NO2>, 55: <CH2NO2>,
56: <CHNO2>, 57: <ACNO2>, 58: <CS2>, 59: <CH3SH>, 60: <CH2SH>, 61: <FURFURAL>, 62: <DOH>,
63: <I>, 64: <BR>, 65: <CH=-C>, 66: <C=-C>, 67: <DMSO>, 68: <ACRY>, 69: <CL-(C=C)>, 70:
<C=C>, 71: <ACF>, 72: <DMF>, 73: <HCON(CH2)2>, 74: <CF3>, 75: <CF2>, 76: <CF>, 77: <COO>,
78: <CY-CH2>, 79: <CY-CH>, 80: <CY-C>, 81: <OH(S)>, 82: <OH(T)>, 83: <CY-CH2O>, 84:
<TRIOXAN>, 85: <CNH2>, 86: <NMP>, 87: <NEP>, 88: <NIPP>, 89: <NTBP>, 91: <CONH2>, 92:
<CONHCH3>, 100: <CONHCH2>, 101: <AM(CH3)2>, 102: <AMCH3CH2>, 103: <AM(CH2)2>, 104:
<AC2H2S>, 105: <AC2HS>, 106: <AC2S>, 107: <H2COCH>, 108: <COCH>, 109: <HCOCH>, 110:
<(CH2)2SU>, 111: <CH2SUCH>, 112: <(CH3)2CB>, 113: <(CH2)2CB>, 114: <CH2CH3CB>, 119:
<H2COCH2>, 122: <CH3S>, 123: <CH2S>, 124: <CHS>, 153: <H2COC>, 178: <C3H2N2+>, 179:
<BTI->, 184: <C3H3N2+>, 189: <C4H8N+>, 195: <BF4->, 196: <C5H5N+>, 197: <OTF->, 201:
<-S-S->}
thermo.unifac.DOUFMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8, 70]), 3:
('ACH', [9, 10]), 4: ('ACCH2', [11, 12, 13]), 5: ('OH', [14, 81, 82]), 6: ('CH3OH',
[15]), 7: ('H2O', [16]), 8: ('ACOH', [17]), 9: ('CH2CO', [18, 19]), 10: ('CHO', [20]),
11: ('CCOO', [21, 22]), 12: ('HCOO', [23]), 13: ('CH2O', [24, 25, 26]), 14: ('CH2NH2',
[28, 29, 30, 85]), 15: ('CH2NH', [31, 32, 33]), 16: ('(C)3N', [34, 35]), 17: ('ACNH2',
[36]), 18: ('PYRIDINE', [37, 38, 39]), 19: ('CH2CN', [40, 41]), 20: ('COOH', [42]), 21:
('CCL', [44, 45, 46]), 22: ('CCL2', [47, 48, 49]), 23: ('CCL3', [51]), 24: ('CCL4',
[52]), 25: ('ACCL', [53]), 26: ('CNO2', [54, 55, 56]), 27: ('ACNO2', [57]), 28: ('CS2',
[58]), 29: ('CH3SH', [59, 60]), 30: ('FURFURAL', [61]), 31: ('DOH', [62]), 32: ('I',
[63]), 33: ('BR', [64]), 34: ('C=-C', [65, 66]), 35: ('DMSO', [67]), 36: ('ACRY', [68]),
37: ('CLCC', [69]), 38: ('ACF', [71]), 39: ('DMF', [72, 73]), 40: ('CF2', [74, 75, 76]),
41: ('COO', [77]), 42: ('CY-CH2', [78, 79, 80]), 43: ('CY-CH2O', [27, 83, 84]), 44:
('HCOOH', [43]), 45: ('CHCL3', [50]), 46: ('CY-CONC', [86, 87, 88, 89]), 47: ('CONR',
[91, 92, 100]), 48: ('CONR2', [101, 102, 103]), 49: ('HCONR', [93, 94]), 52: ('ACS',
[104, 105, 106]), 53: ('EPOXIDES', [107, 108, 109, 119, 153]), 55: ('CARBONAT', [112,
113, 114]), 56: ('SULFONE', [110, 111]), 61: ('SULFIDES', [122, 123, 124]), 84:
('IMIDAZOL', [178, 184]), 85: ('BTI', [179]), 87: ('PYRROL', [189]), 89: ('BF4', [195]),
90: ('PYRIDIN', [196]), 91: ('OTF', [197]), 93: ('DISULFIDES', [201])}
thermo.unifac.DOUFIP2016
Interaction parameters for the Dornmund unifac model.
Type dict[int: dict[int: tuple(float, 3)]]

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7.29.6 Data for NIST UNIFAC (2015)

thermo.unifac.NISTUFSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>,

7: <CH2=C>, 8: <CH=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14: <OH
prim>, 15: <CH3OH>, 16: <H2O>, 17: <ACOH>, 18: <CH3CO>, 19: <CH2CO>, 20: <CHO>, 21:
<CH3COO>, 22: <CH2COO>, 23: <HCOO>, 24: <CH3O>, 25: <CH2O>, 26: <CHO>, 27: <CH2-O-CH2>,
28: <CH3NH2>, 29: <CH2NH2>, 30: <CHNH2>, 31: <CH3NH>, 32: <CH2NH>, 33: <CHNH>, 34:
<CH3N>, 35: <CH2N>, 36: <ACNH2>, 37: <AC2H2N>, 38: <AC2HN>, 39: <AC2N>, 40: <CH3CN>, 41:
<CH2CN>, 42: <COOH>, 43: <HCOOH>, 44: <CH2Cl>, 45: <CHCl>, 46: <CCl>, 47: <CH2Cl2>, 48:
<CHCl2>, 49: <CCl2>, 50: <CHCl3>, 51: <CCl3>, 52: <CCl4>, 53: <ACCl>, 54: <CH3NO2>, 55:
<CH2NO2>, 56: <CHNO2>, 57: <ACNO2>, 58: <CS2>, 59: <CH3SH>, 60: <CH2SH>, 61: <Furfural>,
62: <CH2(OH)-CH2(OH)>, 63: <I>, 64: <Br>, 65: <CH#C>, 66: <C#C>, 67: <DMSO>, 68:
<Acrylonitrile>, 69: <Cl-(C=C)>, 70: <C=C>, 71: <ACF>, 72: <DMF>, 73: <HCON(CH2)2>, 74:
<CF3>, 75: <CF2>, 76: <CF>, 77: <COO>, 78: <c-CH2>, 79: <c-CH>, 80: <c-C>, 81: <OH sec>,
82: <OH tert>, 83: <CH2-O-[CH2-O]1/2>, 84: <[O-CH2]1/2-O-[CH2-O]1/2>, 85: <CNH2>, 86:
<c-CON-CH3>, 87: <c-CON-CH2>, 88: <c-CON-CH>, 89: <c-CON-C>, 92: <CONHCH3>, 93:
<HCONHCH3>, 94: <HCONHCH2>, 100: <CONHCH2>, 101: <CON(CH3)2>, 102: <CON(CH3)CH2>, 103:
<CON(CH2)2>, 104: <AC2H2S>, 105: <AC2HS>, 106: <AC2S>, 107: <H2COCH>, 109: <HCOCH>, 110:
<CH2SuCH2>, 111: <CH2SuCH >, 112: <(CH3O)2CO>, 113: <(CH2O)2CO>, 114: <(CH3O)COOCH2>,
116: <ACCN>, 117: <CH3NCO>, 118: <CH2NCO>, 119: <CHNCO>, 120: <ACNCO>, 121: <COOCO>, 122:
<ACSO2>, 123: <ACCHO>, 124: <ACCOOH>, 125: <c-CO-NH>, 126: <c-CO-O>, 127: <AC-O-CO-CH3 >,
128: <AC-O-CO-CH2>, 129: <AC-O-CO-CH>, 130: <AC-O-CO-C>, 131: <-O-CH2-CH2-OH>, 132:
<-O-CH-CH2-OH>, 133: <-O-CH2-CH-OH>, 134: <CH3-S->, 135: <-CH2-S->, 136: <>CH-S->, 137:
<->C-S->, 138: <CH3O-(O)>, 139: <CH2O-(O)>, 140: <CHO-(O)>, 141: <CO-(O)>, 142:
<ACO-(O)>, 143: <CFH>, 144: <CFCl>, 145: <CFCl2>, 146: <CF2H>, 147: <CF2ClH>, 148:
<CF2Cl2>, 149: <CF3H>, 150: <CF3Cl>, 151: <CF4>, 152: <C(O)2>, 153: <ACN(CH3)2>, 154:
<ACN(CH3)CH2>, 155: <ACN(CH2)2>, 156: <ACNHCH3>, 157: <ACNHCH2>, 158: <ACNHCH>, 159:
<AC2H2O>, 160: <AC2HO>, 161: <AC2O>, 162: <c-CH-NH>, 163: <c-C-NH>, 164: <c-CH-NCH3>,
165: <c-CH-NCH2>, 166: <c-CH-NCH>, 170: <SiH3->, 171: <-SiH2->, 172: <>SiH->, 173:
<>Si<>, 174: <-SiH2-O->, 175: <>SiH-O->, 176: <->Si-O->, 177: <C=NOH>, 178: <ACCO>, 179:
<C2Cl4>, 180: <c-CHH2>, 186: <CH(O)2>, 187: <ACS>, 188: <c-CH2-NH>, 189: <c-CH2-NCH3>,
190: <c-CH2-NCH2>, 191: <c-CH2-NCH>, 192: <CHSH>, 193: <CSH>, 194: <ACSH>, 195: <ACC>,
196: <AC2H2NH>, 197: <AC2HNH>, 198: <AC2NH>, 199: <(ACO)COOCH2>, 200: <(ACO)CO(OAC)>,
201: <c-CH=CH>, 202: <c-CH=C>, 203: <c-C=C>, 204: <Glycerol>, 205: <-CH(OH)-CH2(OH)>,
206: <-CH(OH)-CH(OH)->, 207: <>C(OH)-CH2(OH)>, 208: <>C(OH)-CH(OH)->, 209:
<>C(OH)-C(OH)<>, 301: <CHCO>, 302: <CCO>, 303: <CHCN>, 304: <CCN>, 305: <CNO2>, 306:
<ACNH>, 307: <ACN>, 308: <HCHO>, 309: <CH=NOH>}

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thermo.unifac.NISTUFMG = {1: ('CH2', [1, 2, 3, 4], 'Alkyl chains'), 2: ('C=C', [5, 6, 7,

8, 9], 'Double bonded alkyl chains'), 3: ('ACH', [15, 16, 17], 'Aromatic carbon'), 4:
('ACCH2', [18, 19, 20, 21], 'Aromatic carbon plus alkyl chain'), 5: ('OH', [34, 204,
205], 'Alcohols'), 6: ('CH3OH', [35], 'Methanol'), 7: ('H2O', [36], 'Water'), 8: ('ACOH',
[37], 'Phenolic –OH groups '), 9: ('CH2CO', [42, 43, 44, 45], 'Ketones'), 10: ('CHO',
[48], 'Aldehydes'), 11: ('CCOO', [51, 52, 53, 54], 'Esters'), 12: ('HCOO', [55],
'Formates'), 13: ('CH2O', [59, 60, 61, 62, 63], 'Ethers'), 14: ('CNH2', [66, 67, 68, 69],
'Amines with 1-alkyl group'), 15: ('(C)2NH', [71, 72, 73], 'Amines with 2-alkyl groups'),
16: ('(C)3N', [74, 75], 'Amines with 3-alkyl groups'), 17: ('ACNH2', [79, 80, 81],
'Anilines'), 18: ('PYRIDINE', [76, 77, 78], 'Pyridines'), 19: ('CCN', [85, 86, 87, 88],
'Nitriles'), 20: ('COOH', [94, 95], 'Acids'), 21: ('CCl', [99, 100, 101],
'Chlorocarbons'), 22: ('CCl2', [102, 103, 104], 'Dichlorocarbons'), 23: ('CCl3', [105,
106], 'Trichlorocarbons'), 24: ('CCl4', [107], 'Tetrachlorocarbons'), 25: ('ACCl', [109],
'Chloroaromatics'), 26: ('CNO2', [132, 133, 134, 135], 'Nitro alkanes'), 27: ('ACNO2',
[136], 'Nitroaromatics'), 28: ('CS2', [146], 'Carbon disulfide'), 29: ('CH3SH', [138,
139, 140, 141], 'Mercaptans'), 30: ('FURFURAL', [50], 'Furfural'), 31: ('DOH', [38],
'Ethylene Glycol'), 32: ('I', [128], 'Iodides'), 33: ('BR', [130], 'Bromides'), 34:
('CC', [13, 14], 'Triplebonded alkyl chains'), 35: ('DMSO', [153], 'Dimethylsulfoxide'),
36: ('ACRY', [90], 'Acrylic'), 37: ('ClC=C', [108], 'Chlorine attached to double bonded
alkyl chain'), 38: ('ACF', [118], 'Fluoroaromatics'), 39: ('DMF', [161, 162, 163, 164,
165], 'Amides'), 40: ('CF2', [111, 112, 113, 114, 115, 116, 117], 'Fluorines'), 41:
('COO', [58], 'Esters'), 42: ('SiH2', [197, 198, 199, 200], 'Silanes'), 43: ('SiO', [201,
202, 203], 'Siloxanes'), 44: ('NMP', [195], 'N-Methyl-2-pyrrolidone'), 45: ('CClF', [120,
121, 122, 123, 124, 125, 126, 127], 'Chloro-Fluorides'), 46: ('CONCH2', [166, 167, 168,
169], 'Amides'), 47: ('OCCOH', [39, 40, 41], 'Oxygenated Alcohols'), 48: ('CH2S', [142,
143, 144, 145], 'Sulfides'), 49: ('MORPHOLIN', [196], 'Morpholine'), 50: ('THIOPHENE',
[147, 148, 149], 'Thiophene'), 51: ('CH2(cy)', [27, 28, 29], 'Cyclic hydrocarbon
chains'), 52: ('C=C(cy)', [30, 31, 32], 'Cyclic unsaturated hydrocarbon chains')}
thermo.unifac.NISTUFIP
Interaction parameters for the NIST (2015) unifac model.
Type dict[int: dict[int: tuple(float, 3)]]

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7.29.7 Data for NIST KT UNIFAC (2011)

thermo.unifac.NISTKTUFSG = {1: <CH3->, 2: <-CH2->, 3: <-CH<>, 4: <>C<>, 5: <CH2=CH->, 6:

<-CH=CH->, 7: <CH2=C<>, 8: <-CH=C<>, 9: <>C=C<>, 13: <CHC->, 14: <-CC->, 15: <-ACH->, 16:
<>AC- (link)>, 17: <>AC- (cond)>, 18: <>AC-CH3>, 19: <>AC-CH2->, 20: <>AC-CH<>, 21:
<>AC-C<->, 27: <-CH2- (cy)>, 28: <>CH- (cy)>, 29: <>C< (cy)>, 30: <-CH=CH- (cy)>, 31:
<CH2=C< (cy)>, 32: <-CH=C< (cy)>, 34: <-OH(primary)>, 35: <CH3OH>, 36: <H2O>, 37:
<>AC-OH>, 38: <(CH2OH)2>, 39: <-O-CH2-CH2-OH>, 40: <-O-CH-CH2-OH>, 41: <-O-CH2-CH-OH>,
42: <CH3-CO->, 43: <-CH2-CO->, 44: <>CH-CO->, 45: <->C-CO->, 48: <-CHO>, 50: <C5H4O2>,
51: <CH3-COO->, 52: <-CH2-COO->, 53: <>CH-COO->, 54: <->C-COO->, 55: <HCOO->, 58:
<-COO->, 59: <CH3-O->, 60: <-CH2-O->, 61: <>CH-O->, 62: <->CO->, 63: <-CH2-O- (cy)>, 66:
<CH3-NH2>, 67: <-CH2-NH2>, 68: <>CH-NH2>, 69: <->C-NH2>, 71: <CH3-NH->, 72: <-CH2-NH->,
73: <>CH-NH->, 74: <CH3-N<>, 75: <-CH2-N<>, 76: <C5H5N>, 77: <C5H4N->, 78: <C5H3N<>, 79:
<>AC-NH2>, 80: <>AC-NH->, 81: <>AC-N<>, 85: <CH3-CN>, 86: <-CH2-CN>, 87: <>CH-CN>, 88:
<->C-CN>, 90: <CH2=CH-CN>, 94: <-COOH>, 95: <HCOOH>, 99: <-CH2-Cl>, 100: <>CH-Cl>, 101:
<->CCl>, 102: <CH2Cl2>, 103: <-CHCl2>, 104: <>CCl2>, 105: <CHCl3>, 106: <-CCl3>, 107:
<CCl4>, 108: <Cl(C=C)>, 109: <>AC-Cl>, 111: <CHF3>, 112: <-CF3>, 113: <-CHF2>, 114:
<>CF2>, 115: <-CH2F>, 116: <>CH-F>, 117: <->CF>, 118: <>AC-F>, 120: <CCl3F>, 121:
<-CCl2F>, 122: <HCCl2F>, 123: <-HCClF>, 124: <-CClF2>, 125: <HCClF2>, 126: <CClF3>, 127:
<CCl2F2>, 128: <-I>, 130: <-Br>, 132: <CH3-NO2>, 133: <-CH2-NO2>, 134: <>CH-NO2>, 135:
<->C-NO2>, 136: <>AC-NO2>, 138: <CH3-SH>, 139: <-CH2-SH>, 140: <>CH-SH>, 141: <->C-SH>,
142: <CH3-S->, 143: <-CH2-S->, 144: <>CH-S->, 145: <->C-S->, 146: <CS2>, 147:
<THIOPHENE>, 148: <C4H3S->, 149: <C4H2S<>, 153: <DMSO>, 161: <DMF>, 162: <-CON(CH3)2>,
163: <-CON(CH2)(CH3)->, 164: <HCON(CH2)2<>, 165: <-CON(CH2)2<>, 166: <-CONH(CH3)>, 167:
<HCONH(CH2)->, 168: <-CONH(CH2)->, 169: <-CONH2>, 195: <NMP>, 196: <MORPHOLIN>, 197:
<SiH3->, 198: <-SiH2->, 199: <>SiH->, 200: <>Si<>, 201: <-SiH2-O->, 202: <>SiH-O->, 203:
<->Si-O->, 204: <-OH(secondary)>, 205: <-OH(tertiary)>}
thermo.unifac.NISTKTUFMG = {1: ('C', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8, 9]), 3:
('ACH', [15, 16, 17]), 4: ('ACCH2', [18, 19, 20, 21]), 5: ('OH', [34, 204, 205]), 6:
('CH2OH', [35]), 7: ('H2O', [36]), 8: ('ACOH', [37]), 9: ('CH2CO', [42, 43, 44, 45]), 10:
('CHO', [48]), 11: ('CCOO', [51, 52, 53, 54]), 12: ('HCOO', [55]), 13: ('CH2O', [59, 60,
61, 62]), 14: ('CNH2', [66, 67, 68, 69]), 15: ('(C)2NH', [71, 72, 73]), 16: ('(C)3N',
[74, 75]), 17: ('ACNH2', [79, 80, 81]), 18: ('Pyridine', [76, 77, 78]), 19: ('CCN', [85,
86, 87, 88]), 20: ('COOH', [94, 95]), 21: ('CCl', [99, 100, 101]), 22: ('CCl2', [102,
103, 104]), 23: ('CCl3', [105, 106]), 24: ('CCl4', [107]), 25: ('ACCl', [109]), 26:
('CNO2', [132, 133, 134, 135]), 27: ('ACNO2', [136]), 28: ('CS2', [146]), 29: ('CH3SH',
[138, 139, 140, 141]), 30: ('Furfural', [50]), 31: ('DOH', [38]), 32: ('I', [128]), 33:
('Br', [130]), 34: ('C=-C', [13, 14]), 35: ('DMSO', [153]), 36: ('ACRY', [90]), 37:
('Cl(C=C)', [108]), 38: ('ACF', [118]), 39: ('DMF', [161, 162, 163, 164, 165]), 40:
('CF2', [111, 112, 113, 114, 115, 116, 117]), 41: ('COO', [58]), 42: ('SiH2', [197, 198,
199, 200]), 43: ('SiO', [201, 202, 203]), 44: ('NMP', [195]), 45: ('CClF', [120, 121,
122, 123, 124, 125, 126, 127]), 46: ('CONCH2', [166, 167, 168, 169]), 47: ('OCCOH', [39,
40, 41]), 48: ('CH2S', [142, 143, 144, 145]), 49: ('Morpholin', [196]), 50: ('THIOPHENE',
[147, 148, 149]), 51: ('CH2(cyc)', [27, 28, 29]), 52: ('C=C(cyc)', [30, 31, 32])}
Compared to storing the values in dict[(int1, int2)] = (values), the dict-in-dict structure is found emperically to
take 111608 bytes vs. 79096 bytes, or 30% less memory.
thermo.unifac.NISTKTUFIP
Interaction parameters for the NIST KT UNIFAC (2011) model.
Type dict[int: dict[int: tuple(float, 3)]]

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7.29.8 Data for UNIFAC LLE

thermo.unifac.LLEUFSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH=C>, 8: <CH2=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14: <OH>,
15: <P1>, 16: <P2>, 17: <H2O>, 18: <ACOH>, 19: <CH3CO>, 20: <CH2CO>, 21: <CHO>, 22:
<Furfural>, 23: <COOH>, 24: <HCOOH>, 25: <CH3COO>, 26: <CH2COO>, 27: <CH3O>, 28: <CH2O>,
29: <CHO>, 30: <FCH2O>, 31: <CH2CL>, 32: <CHCL>, 33: <CCL>, 34: <CH2CL2>, 35: <CHCL2>,
36: <CCL2>, 37: <CHCL3>, 38: <CCL3>, 39: <CCL4>, 40: <ACCL>, 41: <CH3CN>, 42: <CH2CN>,
43: <ACNH2>, 44: <CH3NO2>, 45: <CH2NO2>, 46: <CHNO2>, 47: <ACNO2>, 48: <DOH>, 49:
<(HOCH2CH2)2O>, 50: <C5H5N>, 51: <C5H4N>, 52: <C5H3N>, 53: <CCl2=CHCl>, 54: <HCONHCH3>,
55: <DMF>, 56: <(CH2)4SO2>, 57: <DMSO>}
thermo.unifac.LLEMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8]), 3: ('ACH', [9,
10]), 4: ('ACCH2', [11, 12, 13]), 5: ('OH', [14]), 6: ('P1', [15]), 7: ('P2', [16]), 8:
('H2O', [17]), 9: ('ACOH', [18]), 10: ('CH2CO', [19, 20]), 11: ('CHO', [21]), 12:
('Furfural', [22]), 13: ('COOH', [23, 24]), 14: ('CCOO', [25, 26]), 15: ('CH2O', [27, 28,
29, 30]), 16: ('CCL', [31, 32, 33]), 17: ('CCL2', [34, 35, 36]), 18: ('CCL3', [37, 38]),
19: ('CCL4', [39]), 20: ('ACCL', [40]), 21: ('CCN', [41, 42]), 22: ('ACNH2', [43]), 23:
('CNO2', [44, 45, 46]), 24: ('ACNO2', [47]), 25: ('DOH', [48]), 26: ('DEOH', [49]), 27:
('PYRIDINE', [50, 51, 52]), 28: ('TCE', [53]), 29: ('MFA', [54]), 30: ('DMFA', [55]), 31:
('TMS', [56]), 32: ('DMSO', [57])}
Larsen, Bent L., Peter Rasmussen, and Aage Fredenslund. “A Modified UNIFAC Group-Contribution Model for
Prediction of Phase Equilibria and Heats of Mixing.” Industrial & Engineering Chemistry Research 26, no. 11
(November 1, 1987): 2274-86. https://doi.org/10.1021/ie00071a018.
thermo.unifac.LLEUFIP
Interaction parameters for the LLE unifac model.
Type dict[int: dict[int: float]]

7.29.9 Data for Lyngby UNIFAC

thermo.unifac.LUFSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH2=C>, 8: <CH=C>, 9: <C=C>, 10: <ACH>, 11: <AC>, 12: <OH>, 13: <CH3OH>, 14: <H2O>, 15:
<CH3CO>, 16: <CH2CO>, 17: <CHO>, 18: <CH3COO>, 19: <CH2COO>, 20: <CH3O>, 21: <CH2O>, 22:
<CHO>, 23: <THF>, 24: <NH2>, 25: <CH3NH>, 26: <CH2NH>, 27: <CHNH>, 28: <CH3N>, 29:
<CH2N>, 30: <ANH2>, 31: <C5H5N>, 32: <C5H4N>, 33: <C5H3N>, 34: <CH3CN>, 35: <CH2CN>, 36:
<COOH>, 37: <CH2CL>, 38: <CHCL>, 39: <CCL>, 40: <CH2CL2>, 41: <CHCL2>, 42: <CCL2>, 43:
<CHCL3>, 44: <CCL3>, 45: <CCL4>}
thermo.unifac.LUFMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8, 9]), 3: ('ACH',
[10, 11]), 4: ('OH', [12]), 5: ('CH3OH', [13]), 6: ('H2O', [14]), 7: ('CH2CO', [15, 16]),
8: ('CHO', [17]), 9: ('CCOO', [18, 19]), 10: ('CH2O', [20, 21, 22, 23]), 11: ('NH2',
[24]), 12: ('CNH2NG', [25, 26, 27]), 13: ('CH2N', [28, 29]), 14: ('ANH2', [30]), 15:
('PYRIDINE', [31, 32, 33]), 16: ('CCN', [34, 35]), 17: ('COOH', [36]), 18: ('CCL', [37,
38, 39]), 19: ('CCL2', [40, 41, 42]), 20: ('CCL3', [43, 44]), 21: ('CCL4', [45])}
thermo.unifac.LUFIP
Interaction parameters for the Lyngby UNIFAC model.
Type dict[int: dict[int: tuple(float, 3)]]

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7.29.10 Data for PSRK UNIFAC

thermo.unifac.PSRKSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH2=C>, 8: <CH=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14: <OH>,
15: <CH3OH>, 16: <H2O>, 17: <ACOH>, 18: <CH3CO>, 19: <CH2CO>, 20: <CHO>, 21: <CH3COO>,
22: <CH2COO>, 23: <HCOO>, 24: <CH3O>, 25: <CH2O>, 26: <CHO>, 27: <THF>, 28: <CH3NH2>, 29:
<CH2NH2>, 30: <CHNH2>, 31: <CH3NH>, 32: <CH2NH>, 33: <CHNH>, 34: <CH3N>, 35: <CH2N>, 36:
<ACNH2>, 37: <C5H5N>, 38: <C5H4N>, 39: <C5H3N>, 40: <CH3CN>, 41: <CH2CN>, 42: <COOH>, 43:
<HCOOH>, 44: <CH2CL>, 45: <CHCL>, 46: <CCL>, 47: <CH2CL2>, 48: <CHCL2>, 49: <CCL2>, 50:
<CHCL3>, 51: <CCL3>, 52: <CCL4>, 53: <ACCL>, 54: <CH3NO2>, 55: <CH2NO2>, 56: <CHNO2>, 57:
<ACNO2>, 58: <CS2>, 59: <CH3SH>, 60: <CH2SH>, 61: <FURFURAL>, 62: <DOH>, 63: <I>, 64:
<BR>, 65: <CH=-C>, 66: <C=-C>, 67: <DMSO>, 68: <ACRY>, 69: <CL-(C=C)>, 70: <C=C>, 71:
<ACF>, 72: <DMF>, 73: <HCON(CH2)2>, 74: <CF3>, 75: <CF2>, 76: <CF>, 77: <COO>, 78:
<SIH3>, 79: <SIH2>, 80: <SIH>, 81: <SI>, 82: <SIH2O>, 83: <SIHO>, 84: <SIO>, 85: <NMP>,
86: <CCL3F>, 87: <CCL2F>, 88: <HCCL2F>, 89: <HCCLF>, 90: <CCLF2>, 91: <HCCLF2>, 92:
<CCLF3>, 93: <CCL2F2>, 94: <AMH2>, 95: <AMHCH3>, 96: <AMHCH2>, 97: <AM(CH3)2>, 98:
<AMCH3CH2>, 99: <AM(CH2)2>, 100: <C2H5O2>, 101: <C2H4O2>, 102: <CH3S>, 103: <CH2S>, 104:
<CHS>, 105: <MORPH>, 106: <C4H4S>, 107: <C4H3S>, 108: <C4H2S>, 109: <H2C=CH2>, 110:
<CH=-CH>, 111: <NH3>, 112: <CO>, 113: <H2>, 114: <H2S>, 115: <N2>, 116: <AR>, 117: <CO2>,
118: <CH4>, 119: <O2>, 120: <D2>, 121: <SO2>, 122: <NO>, 123: <N2O>, 124: <SF6>, 125:
<HE>, 126: <NE>, 127: <KR>, 128: <XE>, 129: <HF>, 130: <HCL>, 131: <HBR>, 132: <HI>, 133:
<COS>, 134: <CHSH>, 135: <CSH>, 136: <H2COCH>, 137: <HCOCH>, 138: <HCOC>, 139: <H2COCH2>,
140: <H2COC>, 141: <COC>, 142: <F2>, 143: <CL2>, 144: <BR2>, 145: <HCN>, 146: <NO2>, 147:
<CF4>, 148: <O3>, 149: <CLNO>, 152: <CNH2>}
thermo.unifac.PSRKMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('C=C', [5, 6, 7, 8, 70, 109]), 3:
('ACH', [9, 10]), 4: ('ACCH2', [11, 12, 13]), 5: ('OH', [14]), 6: ('CH3OH', [15]), 7:
('H2O', [16]), 8: ('ACOH', [17]), 9: ('CH2CO', [18, 19]), 10: ('CHO', [20]), 11: ('CCOO',
[21, 22]), 12: ('HCOO', [23]), 13: ('CH2O', [24, 25, 26, 27]), 14: ('CNH2', [28, 29, 30,
152]), 15: ('CNH', [31, 32, 33]), 16: ('(C)3N', [34, 35]), 17: ('ACNH2', [36]), 18:
('PYRIDINE', [37, 38, 39]), 19: ('CCN', [40, 41]), 20: ('COOH', [42, 43]), 21: ('CCL',
[44, 45, 46]), 22: ('CCL2', [47, 48, 49]), 23: ('CCL3', [50, 51]), 24: ('CCL4', [52]),
25: ('ACCL', [53]), 26: ('CNO2', [54, 55, 56]), 27: ('ACNO2', [57]), 28: ('CS2', [58]),
29: ('CH3SH', [59, 60, 134, 135]), 30: ('FURFURAL', [61]), 31: ('DOH', [62]), 32: ('I',
[63]), 33: ('BR', [64]), 34: ('C=-C', [65, 66, 110]), 35: ('DMSO', [67]), 36: ('ACRY',
[68]), 37: ('CLCC', [69]), 38: ('ACF', [71]), 39: ('DMF', [72, 73]), 40: ('CF2', [74, 75,
76]), 41: ('COO', [77]), 42: ('SIH2', [78, 79, 80, 81]), 43: ('SIO', [82, 83, 84]), 44:
('NMP', [85]), 45: ('CCLF', [86, 87, 88, 89, 90, 91, 92, 93]), 46: ('CON (AM)', [94, 95,
96, 97, 98, 99]), 47: ('OCCOH', [100, 101]), 48: ('CH2S', [102, 103, 104]), 49: ('MORPH',
[105]), 50: ('THIOPHEN', [106, 107, 108]), 51: ('EPOXY', [136, 137, 138, 139, 140, 141]),
55: ('NH3', [111]), 56: ('CO2', [117]), 57: ('CH4', [118]), 58: ('O2', [119]), 59: ('AR',
[116]), 60: ('N2', [115]), 61: ('H2S', [114]), 62: ('H2', [113, 120]), 63: ('CO', [112]),
65: ('SO2', [121]), 66: ('NO', [122]), 67: ('N2O', [123]), 68: ('SF6', [124]), 69: ('HE',
[125]), 70: ('NE', [126]), 71: ('KR', [127]), 72: ('XE', [128]), 73: ('HF', [129]), 74:
('HCL', [130]), 75: ('HBR', [131]), 76: ('HI', [132]), 77: ('COS', [133]), 78: ('F2',
[142]), 79: ('CL2', [143]), 80: ('BR2', [144]), 81: ('HCN', [145]), 82: ('NO2', [146]),
83: ('CF4', [147]), 84: ('O3', [148]), 85: ('CLNO', [149])}
Magnussen, Thomas, Peter Rasmussen, and Aage Fredenslund. “UNIFAC Parameter Table for Prediction of Liquid-Liqui
Industrial & Engineering Chemistry Process Design and Development 20, no. 2 (April 1, 1981): 331-39.
https://doi.org/10.1021/i200013a024.
thermo.unifac.PSRKIP
Interaction parameters for the PSRKIP UNIFAC model.
Type dict[int: dict[int: tuple(float, 3)]]

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7.29.11 Data for VTPR UNIFAC

thermo.unifac.VTPRSG = {1: <CH3>, 2: <CH2>, 3: <CH>, 4: <C>, 5: <CH2=CH>, 6: <CH=CH>, 7:

<CH2=C>, 8: <CH=C>, 9: <ACH>, 10: <AC>, 11: <ACCH3>, 12: <ACCH2>, 13: <ACCH>, 14:
<OH(P)>, 15: <CH3OH>, 16: <H2O>, 17: <ACOH>, 18: <CH3CO>, 19: <CH2CO>, 20: <CHO>, 21:
<CH3COO>, 22: <CH2COO>, 23: <HCOO>, 24: <CH3O>, 25: <CH2O>, 26: <CHO>, 27: <THF>, 28:
<CH3NH2>, 29: <CH2NH2>, 30: <CHNH2>, 31: <CH3NH>, 32: <CH2NH>, 33: <CHNH>, 34: <CH3N>,
35: <CH2N>, 36: <ACNH2>, 40: <CH3CN>, 41: <CH2CN>, 44: <CH2CL>, 45: <CHCL>, 46: <CCL>,
47: <CH2CL2>, 48: <CHCL2>, 49: <CCL2>, 50: <CHCL3>, 51: <CCL3>, 52: <CCL4>, 53: <ACCL>,
54: <CH3NO2>, 55: <CH2NO2>, 56: <CHNO2>, 58: <CS2>, 59: <CH3SH>, 60: <CH2SH>, 61:
<FURFURAL>, 62: <DOH>, 63: <I>, 64: <BR>, 67: <DMSO>, 70: <C=C>, 72: <DMF>, 73:
<HCON(..>, 78: <CY-CH2>, 79: <CY-CH>, 80: <CY-C>, 81: <OH(S)>, 82: <OH(T)>, 83:
<CY-CH2O>, 84: <TRIOXAN>, 85: <CNH2>, 86: <NMP>, 87: <NEP>, 88: <NIPP>, 89: <NTBP>, 97:
<Allene>, 98: <=CHCH=>, 99: <=CCH=>, 107: <H2COCH>, 108: <COCH>, 109: <HCOCH>, 116:
<AC-CHO>, 119: <H2COCH2>, 129: <CHCOO>, 139: <CF2H>, 140: <CF2H2>, 142: <CF2Cl>, 143:
<CF2Cl2>, 146: <CF4>, 148: <CF3Br>, 153: <H2COC>, 180: <CHCOO>, 250: <H2C=CH2>, 300:
<NH3>, 301: <CO>, 302: <H2>, 303: <H2S>, 304: <N2>, 305: <Ar>, 306: <CO2>, 307: <CH4>,
308: <O2>, 309: <D2>, 310: <SO2>, 312: <N2O>, 314: <He>, 315: <Ne>, 319: <HCl>, 345:
<Hg>}
thermo.unifac.VTPRMG = {1: ('CH2', [1, 2, 3, 4]), 2: ('H2C=CH2', [5, 6, 7, 8, 70, 97, 98,
99, 250]), 3: ('ACH', [9, 10]), 4: ('ACCH2', [11, 12, 13]), 5: ('OH', [14, 81, 82]), 6:
('CH3OH', [15]), 7: ('H2O', [16]), 8: ('ACOH', [17]), 9: ('CH2CO', [18, 19]), 10: ('CHO',
[20]), 11: ('CCOO', [21, 22, 129, 180]), 12: ('HCOO', [23]), 13: ('CH2O', [24, 25, 26]),
14: ('CH2NH2', [28, 29, 30, 85]), 15: ('CH2NH', [31, 32, 33]), 16: ('(C)3N', [34, 35]),
17: ('ACNH2', [36]), 19: ('CH2CN', [40, 41]), 21: ('CCL', [44, 45, 46]), 22: ('CCL2',
[47, 48, 49]), 23: ('CCL3', [51]), 24: ('CCL4', [52]), 25: ('ACCL', [53]), 26: ('CNO2',
[54, 55, 56]), 28: ('CS2', [58]), 29: ('CH3SH', [59, 60]), 30: ('FURFURAL', [61]), 31:
('DOH', [62]), 32: ('I', [63]), 33: ('BR', [64]), 35: ('DMSO', [67]), 39: ('DMF', [72,
73]), 42: ('CY-CH2', [78, 79, 80]), 43: ('CY-CH2O', [27, 83, 84]), 45: ('CHCL3', [50]),
46: ('CY-CONC', [86, 87, 88, 89]), 53: ('EPOXIDES', [107, 108, 109, 119, 153]), 57:
('AC-CHO', [116]), 68: ('CF2H', [139, 140]), 70: ('CF2Cl2', [142, 143, 148]), 73: ('CF4',
[146]), 150: ('NH3', [300]), 151: ('CO2', [306]), 152: ('CH4', [307]), 153: ('O2',
[308]), 154: ('Ar', [305]), 155: ('N2', [304]), 156: ('H2S', [303]), 157: ('D2', [302,
309]), 158: ('CO', [301]), 160: ('SO2', [310]), 162: ('N2O', [312]), 164: ('He', [314]),
165: ('Ne', [315]), 169: ('HCl', [319]), 185: ('Hg', [345])}
thermo.unifac.VTPRIP
Interaction parameters for the VTPRIP UNIFAC model.
Type dict[int: dict[int: tuple(float, 3)]]

7.30 Support for pint Quantities (thermo.units)

Basic module which wraps some of thermo functions and classes to be compatible with the pint unit handling library.
All other object - dicts, lists, etc - are not wrapped.

>>> from fluids.units import *

>>> import thermo
>>> thermo.units.PRMIX
<class 'fluids.units.PRMIX'>

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>>> kwargs = dict(T=400.0*u.degC, P=30*u.psi, Tcs=[126.1, 190.6]*u.K, Pcs=[33.94E5, 46.

˓→04E5]*u.Pa, omegas=[0.04, 0.011]*u.dimensionless, zs=[0.5, 0.5]*u.dimensionless,␣

˓→kijs=[[0.0, 0.0289], [0.0289, 0.0]]*u.dimensionless)

>>> thermo.units.PRMIX(**kwargs)
PRMIX(Tcs=array([126.1, 190.6]), Pcs=array([3394000., 4604000.]), omegas=array([0.04 , 0.
˓→011]), kijs=array([[0. , 0.0289],
[0.0289, 0. ]]), zs=array([0.5, 0.5]), T=673.15, P=206842.7187950509)

Note that values which can normally be numpy arrays or python lists, are required to always be numpy arrays in this
interface.
This is interface is powerful but not complex enough to handle many of the objects in Thermo. A list of the types of
classes which are not supported is as follows:
• TDependentProperty, TPDependentProperty, MixtureProperty
• Phase objects
• Flash object
• ChemicalConstantsPackage
• PropertyCorrelationsPackage
For further information on this interface, please see the documentation of fluids.units which is built in the same way.

7.31 Utilities and Base Classes (thermo.utils)

This module contains base classes for temperature T, pressure P, and composition zs dependent properties. These
power the various interfaces for each property.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Temperature Dependent
• Temperature and Pressure Dependent
• Temperature, Pressure, and Composition Dependent

7.31.1 Temperature Dependent

class thermo.utils.TDependentProperty(extrapolation, **kwargs)

Class for calculating temperature-dependent chemical properties.
On creation, a TDependentProperty examines all the possible methods implemented for calculating the prop-
erty, loads whichever coefficients it needs (unless load_data is set to False), examines its input parameters, and
selects the method it prefers. This method will continue to be used for all calculations until the method is changed
by setting a new method to the to method attribute.
The default list of preferred method orderings is at ranked_methods for all properties; the order can be modified
there in-place, and this will take effect on all new TDependentProperty instances created but NOT on existing
instances.
All methods have defined criteria for determining if they are valid before calculation, i.e. a minimum and max-
imum temperature for coefficients to be valid. For constant property values used due to lack of temperature-
dependent data, a short range is normally specified as valid.

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It is not assumed that a specified method will succeed; for example many expressions are not mathematically valid
past the critical point, and in some cases there is no easy way to determine the temperature where a property stops
being reasonable.
Accordingly, all properties calculated are checked by a sanity function test_property_validity, which has
basic sanity checks. If the property is not reasonable, None is returned.
This framework also supports tabular data, which is interpolated from if specified. Interpolation is cubic-spline
based if 5 or more points are given, and linearly interpolated with if few points are given. A transform may
be applied so that a property such as vapor pressure can be interpolated non-linearly. These are functions
or lambda expressions which are set for the variables interpolation_T, interpolation_property, and
interpolation_property_inv.
In order to calculate properties outside of the range of their correlations, a number of extrapolation method are
available. Extrapolation is used by default on some properties but not all. The extrapolation methods available
are as follows:
• ‘constant’ - returns the model values as calculated at the temperature limits
• ‘linear’ - fits the model at its temperature limits to a linear model
• ‘nolimit’ - attempt to evaluate the model outside of its limits; this will error in most cases and return None
• ‘interp1d’ - SciPy’s interp1d is used to extrapolate
• ‘AntoineAB’ - fits the model to Antoine’s equation at the temperature limits using only the A and B
coefficient
• ‘DIPPR101_ABC’ - fits the model at its temperature limits to the EQ101 equation
• ‘Watson’ - fits the model to the Heat of Vaporization model Watson
• ‘EXP_POLY_LN_TAU2’ - uses the models’s critical temperature and derivative to fit the model linearly
in the equation prop = exp(𝑎 + 𝑏 · ln 𝜏 ), so that it is always zero at the critical point; suitable for surface
tension.
• ‘DIPPR106_AB’ - uses the models’s critical temperature and derivative to fit the model linearly in the
equation EQ106’s equation at the temperature limits using only the A and B coefficient
• ‘DIPPR106_ABC’ - uses the models’s critical temperature and first two derivatives to fit the model quadrat-
ically in the equation EQ106’s equation at the temperature limits using only the A, B, and C coefficient.
It is possible to use different extrapolation methods for the low-temperature and the high-temperature region.
Specify the extrapolation parameter with the ‘|’ symbols between the two methods; the first method is used for
low-temperature, and the second for the high-temperature.
Attributes
name [str] The name of the property being calculated, [-]
units [str] The units of the property, [-]
method [str] Method used to set a specific property method or to obtain the name of the method
in use.
interpolation_T [callable or None] A function or lambda expression to transform the tempera-
tures of tabular data for interpolation; e.g. ‘lambda self, T: 1./T’
interpolation_T_inv [callable or None] A function or lambda expression to invert the transform
of temperatures of tabular data for interpolation; e.g. ‘lambda self, x: self.Tc*(1 - x)’
interpolation_property [callable or None] A function or lambda expression to transform tabu-
lar property values prior to interpolation; e.g. ‘lambda self, P: log(P)’

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interpolation_property_inv [callable or None] A function or property expression to transform

interpolated property values from the transform performed by interpolation_property
back to their actual form, e.g. ‘lambda self, P: exp(P)’
Tmin [float] Minimum temperature (K) at which the current method can calculate the property.
Tmax [float] Maximum temperature (K) at which the current method can calculate the property.
property_min [float] Lowest value expected for a property while still being valid; this is a cri-
teria used by test_method_validity.
property_max [float] Highest value expected for a property while still being valid; this is a
criteria used by test_method_validity.
ranked_methods [list] Constant list of ranked methods by default
tabular_data [dict] Stores all user-supplied property data for interpolation in format {name:
(Ts, properties)}, [-]
tabular_data_interpolators [dict] Stores all interpolation objects, idexed by name and property
transform methods with the format {(name, interpolation_T, interpolation_property, interpo-
lation_property_inv): (extrapolator, spline)}, [-]
all_methods [set] Set of all methods available for a given CASRN and set of properties, [-]

Methods

T_dependent_property(T) Method to calculate the property with sanity check-

ing and using the selected method.
T_dependent_property_derivative(T[, order]) Method to obtain a derivative of a property with re-
spect to temperature, of a given order.
T_dependent_property_integral(T1, T2) Method to calculate the integral of a property with
respect to temperature, using the selected method.
T_dependent_property_integral_over_T(T1, Method to calculate the integral of a property over
T2) temperature with respect to temperature, using the se-
lected method.
__call__(T) Convenience method to calculate the property; calls
T_dependent_property.
add_correlation(name, model, Tmin, Tmax, ...) Method to add a new set of emperical fit equation co-
efficients to the object and select it for future property
calculations.
add_method(f[, Tmin, Tmax, f_der, f_der2, ...]) Define a new method and select it for future property
calculations.
add_tabular_data(Ts, properties[, name, ...]) Method to set tabular data to be used for interpola-
tion.
as_json([references]) Method to create a JSON serialization of the property
model which can be stored, and reloaded later.
calculate(T, method) Method to calculate a property with a specified
method, with no validity checking or error handling.
calculate_derivative(T, method[, order]) Method to calculate a derivative of a property with
respect to temperature, of a given order using a spec-
ified method.
calculate_integral(T1, T2, method) Method to calculate the integral of a property with
respect to temperature, using a specified method.
continues on next page

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Table 99 – continued from previous page

calculate_integral_over_T(T1, T2, method) Method to calculate the integral of a property over
temperature with respect to temperature, using a
specified method.
extrapolate(T, method[, in_range]) Method to perform extrapolation on a given method
according to the extrapolation setting.
fit_add_model(name, model, Ts, data, **kwargs) Method to add a new emperical fit equation to the
object by fitting its coefficients to specified data.
fit_data_to_model(Ts, data, model[, ...]) Method to fit T-dependent property data to one of the
available model correlations.
from_json(json_repr) Method to create a property model from a JSON se-
rialization of another property model.
interpolate(T, name) Method to perform interpolation on a given tabular
data set previously added via add_tabular_data.
plot_T_dependent_property([Tmin, Tmax, ...]) Method to create a plot of the property vs temperature
according to either a specified list of methods, or user
methods (if set), or all methods.
polynomial_from_method(method[, n, start_n, Method to fit a T-dependent property to a polynomial.
...])
solve_property(goal) Method to solve for the temperature at which a prop-
erty is at a specified value.
test_method_validity(T, method) Method to test the validity of a specified method for
a given temperature.
test_property_validity(prop) Method to test the validity of a calculated property.
valid_methods([T]) Method to obtain a sorted list of methods that have
data available to be used.

T_dependent_property(T )
Method to calculate the property with sanity checking and using the selected method.
In the unlikely event the calculation of the property fails, None is returned.
The calculated result is checked with test_property_validity and None is returned if the calculated
value is nonsensical.
Parameters
T [float] Temperature at which to calculate the property, [K]
Returns
prop [float] Calculated property, [units]
T_dependent_property_derivative(T, order=1)
Method to obtain a derivative of a property with respect to temperature, of a given order.
Calls calculate_derivative internally to perform the actual calculation.

𝑑(property)
derivative =
𝑑𝑇
Parameters
T [float] Temperature at which to calculate the derivative, [K]
order [int] Order of the derivative, >= 1
Returns
derivative [float] Calculated derivative property, [units/K^order]

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T_dependent_property_integral(T1, T2)
Method to calculate the integral of a property with respect to temperature, using the selected method.
Calls calculate_integral internally to perform the actual calculation.
∫︁ 𝑇2
integral = property 𝑑𝑇
𝑇1

Parameters
T1 [float] Lower limit of integration, [K]
T2 [float] Upper limit of integration, [K]
Returns
integral [float] Calculated integral of the property over the given range, [units*K]
T_dependent_property_integral_over_T(T1, T2)
Method to calculate the integral of a property over temperature with respect to temperature, using the
selected method.
Calls calculate_integral_over_T internally to perform the actual calculation.
property
∫︁ 𝑇2
integral = 𝑑𝑇
𝑇1 𝑇
Parameters
T1 [float] Lower limit of integration, [K]
T2 [float] Upper limit of integration, [K]
Returns
integral [float] Calculated integral of the property over the given range, [units]
T_limits = {}
Dictionary containing method: (Tmin, Tmax) pairs for all methods applicable to the chemical
__call__(T )
Convenience method to calculate the property; calls T_dependent_property. Caches previously
calculated value, which is an overhead when calculating many different values of a property. See
T_dependent_property for more details as to the calculation procedure.
Parameters
T [float] Temperature at which to calculate the property, [K]
Returns
prop [float] Calculated property, [units]
__repr__()
Create and return a string representation of the object. The design of the return string is such that it can be
eval’d into itself. This is very convinient for creating tests. Note that several methods are not compatible
with the eval’ing principle.
Returns
repr [str] String representation, [-]
add_correlation(name, model, Tmin, Tmax, **kwargs)
Method to add a new set of emperical fit equation coefficients to the object and select it for future property
calculations.
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Parameters
name [str] The name of the coefficient set; user specified, [-]
model [str] A string representing the supported models, [-]
Tmin [float] Minimum temperature to use the method at, [K]
Tmax [float] Maximum temperature to use the method at, [K]
kwargs [dict] Various keyword arguments accepted by the model, [-]

Notes

The correlation models and links to their functions, describing their parameters, are as follows:
• “Antoine”: Antoine, required parameters (‘A’, ‘B’, ‘C’), optional parameters (‘base’,).
• “TRC_Antoine_extended”: TRC_Antoine_extended, required parameters (‘Tc’, ‘to’, ‘A’, ‘B’, ‘C’,
‘n’, ‘E’, ‘F’).
• “Wagner_original”: Wagner_original, required parameters (‘Tc’, ‘Pc’, ‘a’, ‘b’, ‘c’, ‘d’).
• “Wagner”: Wagner, required parameters (‘Tc’, ‘Pc’, ‘a’, ‘b’, ‘c’, ‘d’).
• “Yaws_Psat”: Yaws_Psat, required parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “TDE_PVExpansion”: TDE_PVExpansion, required parameters (‘a1’, ‘a2’, ‘a3’), optional parameters
(‘a4’, ‘a5’, ‘a6’, ‘a7’, ‘a8’).
• “Alibakhshi”: Alibakhshi, required parameters (‘Tc’, ‘C’).
• “PPDS12”: PPDS12, required parameters (‘Tc’, ‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “Watson”: Watson, required parameters (‘Hvap_ref’, ‘T_ref’, ‘Tc’), optional parameters (‘exponent’,).
• “Viswanath_Natarajan_2”: Viswanath_Natarajan_2, required parameters (‘A’, ‘B’).
• “Viswanath_Natarajan_2_exponential”: Viswanath_Natarajan_2_exponential, required param-
eters (‘C’, ‘D’).
• “Viswanath_Natarajan_3”: Viswanath_Natarajan_3, required parameters (‘A’, ‘B’, ‘C’).
• “PPDS5”: PPDS5, required parameters (‘Tc’, ‘a0’, ‘a1’, ‘a2’).
• “mu_TDE”: mu_TDE, required parameters (‘A’, ‘B’, ‘C’, ‘D’).
• “PPDS9”: PPDS9, required parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “mu_Yaws”: mu_Yaws, required parameters (‘A’, ‘B’), optional parameters (‘C’, ‘D’).
• “Poling”: Poling, required parameters (‘a’, ‘b’, ‘c’, ‘d’, ‘e’).
• “TRCCp”: TRCCp, required parameters (‘a0’, ‘a1’, ‘a2’, ‘a3’, ‘a4’, ‘a5’, ‘a6’, ‘a7’).
• “Zabransky_quasi_polynomial”: Zabransky_quasi_polynomial, required parameters (‘Tc’, ‘a1’,
‘a2’, ‘a3’, ‘a4’, ‘a5’, ‘a6’).
• “Zabransky_cubic”: Zabransky_cubic, required parameters (‘a1’, ‘a2’, ‘a3’, ‘a4’).
• “REFPROP_sigma”: REFPROP_sigma, required parameters (‘Tc’, ‘sigma0’, ‘n0’), optional parame-
ters (‘sigma1’, ‘n1’, ‘sigma2’, ‘n2’).
• “Somayajulu”: Somayajulu, required parameters (‘Tc’, ‘A’, ‘B’, ‘C’).
• “Jasper”: Jasper, required parameters (‘a’, ‘b’).
• “PPDS14”: PPDS14, required parameters (‘Tc’, ‘a0’, ‘a1’, ‘a2’).

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• “Watson_sigma”: Watson_sigma, required parameters (‘Tc’, ‘a1’, ‘a2’, ‘a3’, ‘a4’, ‘a5’).
• “ISTExpansion”: ISTExpansion, required parameters (‘Tc’, ‘a1’, ‘a2’, ‘a3’, ‘a4’, ‘a5’).
• “Chemsep_16”: Chemsep_16, required parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “PPDS8”: PPDS8, required parameters (‘Tc’, ‘a0’, ‘a1’, ‘a2’, ‘a3’).
• “PPDS3”: PPDS3, required parameters (‘Tc’, ‘a1’, ‘a2’, ‘a3’).
• “TDE_VDNS_rho”: TDE_VDNS_rho, required parameters (‘Tc’, ‘rhoc’, ‘a1’, ‘a2’, ‘a3’, ‘a4’, ‘MW’).
• “PPDS17”: PPDS17, required parameters (‘Tc’, ‘a0’, ‘a1’, ‘a2’, ‘MW’).
• “volume_VDI_PPDS”: volume_VDI_PPDS, required parameters (‘Tc’, ‘rhoc’, ‘a’, ‘b’, ‘c’, ‘d’, ‘MW’).
• “Rackett_fit”: Rackett_fit, required parameters (‘Tc’, ‘rhoc’, ‘b’, ‘n’, ‘MW’).
• “DIPPR100”: EQ100, required parameters (), optional parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’, ‘F’, ‘G’).
• “constant”: EQ100, required parameters (), optional parameters (‘A’,).
• “linear”: EQ100, required parameters (), optional parameters (‘A’, ‘B’).
• “quadratic”: EQ100, required parameters (), optional parameters (‘A’, ‘B’, ‘C’).
• “cubic”: EQ100, required parameters (), optional parameters (‘A’, ‘B’, ‘C’, ‘D’).
• “quintic”: EQ100, required parameters (), optional parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “polynomial”: horner_backwards, required parameters (‘coeffs’,).
• “exp_polynomial”: exp_horner_backwards, required parameters (‘coeffs’,).
• “polynomial_ln_tau”: horner_backwards_ln_tau, required parameters (‘Tc’, ‘coeffs’).
• “exp_polynomial_ln_tau”: exp_horner_backwards_ln_tau, required parameters (‘Tc’, ‘coeffs’).
• “DIPPR101”: EQ101, required parameters (‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
• “DIPPR102”: EQ102, required parameters (‘A’, ‘B’, ‘C’, ‘D’).
• “DIPPR104”: EQ104, required parameters (‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
• “DIPPR105”: EQ105, required parameters (‘A’, ‘B’, ‘C’, ‘D’).
• “DIPPR106”: EQ106, required parameters (‘Tc’, ‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
• “YawsSigma”: EQ106, required parameters (‘Tc’, ‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
• “DIPPR107”: EQ107, required parameters (), optional parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “DIPPR114”: EQ114, required parameters (‘Tc’, ‘A’, ‘B’, ‘C’, ‘D’).
• “DIPPR115”: EQ115, required parameters (‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
• “DIPPR116”: EQ116, required parameters (‘Tc’, ‘A’, ‘B’, ‘C’, ‘D’, ‘E’).
• “DIPPR127”: EQ127, required parameters (‘A’, ‘B’, ‘C’, ‘D’, ‘E’, ‘F’, ‘G’).
• “Twu91_alpha_pure”: Twu91_alpha_pure, required parameters (‘Tc’, ‘c0’, ‘c1’, ‘c2’).
• “Heyen_alpha_pure”: Heyen_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’).
• “Harmens_Knapp_alpha_pure”: Harmens_Knapp_alpha_pure, required parameters (‘Tc’, ‘c1’,
‘c2’).
• “Mathias_Copeman_untruncated_alpha_pure”: Mathias_Copeman_untruncated_alpha_pure,
required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Mathias_1983_alpha_pure”: Mathias_1983_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’).

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• “Soave_1972_alpha_pure”: Soave_1972_alpha_pure, required parameters (‘Tc’, ‘c0’).

• “Soave_1979_alpha_pure”: Soave_1979_alpha_pure, required parameters (‘Tc’, ‘M’, ‘N’).
• “Gibbons_Laughton_alpha_pure”: Gibbons_Laughton_alpha_pure, required parameters (‘Tc’,
‘c1’, ‘c2’).
• “Soave_1984_alpha_pure”: Soave_1984_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’).
• “Yu_Lu_alpha_pure”: Yu_Lu_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’, ‘c4’).
• “Trebble_Bishnoi_alpha_pure”: Trebble_Bishnoi_alpha_pure, required parameters (‘Tc’, ‘c1’).
• “Melhem_alpha_pure”: Melhem_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’).
• “Androulakis_alpha_pure”: Androulakis_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Schwartzentruber_alpha_pure”: Schwartzentruber_alpha_pure, required parameters (‘Tc’, ‘c1’,
‘c2’, ‘c3’, ‘c4’).
• “Almeida_alpha_pure”: Almeida_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Soave_1993_alpha_pure”: Soave_1993_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’).
• “Gasem_alpha_pure”: Gasem_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Coquelet_alpha_pure”: Coquelet_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Haghtalab_alpha_pure”: Haghtalab_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Saffari_alpha_pure”: Saffari_alpha_pure, required parameters (‘Tc’, ‘c1’, ‘c2’, ‘c3’).
• “Chen_Yang_alpha_pure”: Chen_Yang_alpha_pure, required parameters (‘Tc’, ‘omega’, ‘c1’, ‘c2’,
‘c3’, ‘c4’, ‘c5’, ‘c6’, ‘c7’).
• “Wagner2,5”: Wagner, required parameters (‘Tc’, ‘Pc’, ‘a’, ‘b’, ‘c’, ‘d’).
• “Wagner3,6”: Wagner_original, required parameters (‘Tc’, ‘Pc’, ‘a’, ‘b’, ‘c’, ‘d’).
• “Andrade”: Viswanath_Natarajan_2, required parameters (‘A’, ‘B’).
• “YawsHvap”: EQ106, required parameters (‘Tc’, ‘A’, ‘B’), optional parameters (‘C’, ‘D’, ‘E’).
add_method(f, Tmin=None, Tmax=None, f_der=None, f_der2=None, f_der3=None, f_int=None,
f_int_over_T=None, name=None)
Define a new method and select it for future property calculations.
Parameters
f [callable] Object which calculates the property given the temperature in K, [-]
Tmin [float, optional] Minimum temperature to use the method at, [K]
Tmax [float, optional] Maximum temperature to use the method at, [K]
f_der [callable, optional] If specified, should take as an argument the temperature and return
the first derivative of the property, [-]
f_der2 [callable, optional] If specified, should take as an argument the temperature and return
the second derivative of the property, [-]
f_der3 [callable, optional] If specified, should take as an argument the temperature and return
the third derivative of the property, [-]
f_int [callable, optional] If specified, should take T1 and T2 and return the integral of the
property from T1 to T2, [-]

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f_int_over_T [callable, optional] If specified, should take T1 and T2 and return the integral
of the property over T from T1 to T2, [-]
name [str, optional] Name of method.

Notes

Once a custom method has been added to an object, that object can no longer be serialized to json and the
TDependentProperty.__repr__ method can no longer be used to reconstruct the object completely.
add_tabular_data(Ts, properties, name=None, check_properties=True)
Method to set tabular data to be used for interpolation. Ts must be in increasing order. If no name is given,
data will be assigned the name ‘Tabular data series #x’, where x is the number of previously added tabular
data series.
After adding the data, this method becomes the selected method.
Parameters
Ts [array-like] Increasing array of temperatures at which properties are specified, [K]
properties [array-like] List of properties at Ts, [units]
name [str, optional] Name assigned to the data
check_properties [bool] If True, the properties will be checked for validity with
test_property_validity and raise an exception if any are not valid
as_json(references=1)
Method to create a JSON serialization of the property model which can be stored, and reloaded later.
Parameters
references [int] How to handle references to other objects; internal parameter, [-]
Returns
json_repr [dict] JSON-friendly representation, [-]
calculate(T, method)
Method to calculate a property with a specified method, with no validity checking or error handling. Demo
function for testing only; must be implemented according to the methods available for each individual
method. Include the interpolation call here.
Parameters
T [float] Temperature at which to calculate the property, [K]
method [str] Method name to use
Returns
prop [float] Calculated property, [units]
calculate_derivative(T, method, order=1)
Method to calculate a derivative of a property with respect to temperature, of a given order using a specified
method. Uses SciPy’s derivative function, with a delta of 1E-6 K and a number of points equal to 2*order
+ 1.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters

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T [float] Temperature at which to calculate the derivative, [K]

method [str] Method for which to find the derivative
order [int] Order of the derivative, >= 1
Returns
derivative [float] Calculated derivative property, [units/K^order]
calculate_integral(T1, T2, method)
Method to calculate the integral of a property with respect to temperature, using a specified method. Uses
SciPy’s quad function to perform the integral, with no options.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
T1 [float] Lower limit of integration, [K]
T2 [float] Upper limit of integration, [K]
method [str] Method for which to find the integral
Returns
integral [float] Calculated integral of the property over the given range, [units*K]
calculate_integral_over_T(T1, T2, method)
Method to calculate the integral of a property over temperature with respect to temperature, using a specified
method. Uses SciPy’s quad function to perform the integral, with no options.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
T1 [float] Lower limit of integration, [K]
T2 [float] Upper limit of integration, [K]
method [str] Method for which to find the integral
Returns
integral [float] Calculated integral of the property over the given range, [units]
critical_zero = False
Whether or not the property is declining and reaching zero at the critical point. This is used by numerical
solvers.
extrapolate(T, method, in_range='error')
Method to perform extrapolation on a given method according to the extrapolation setting.
Parameters
T [float] Temperature at which to extrapolate the property, [K]
method [str] The method to use, [-]
in_range [str] How to handle inputs which are not outside the temperature limits; set to ‘low’
to use the low T extrapolation, ‘high’ to use the high T extrapolation, ‘nearest’ to use the
nearest value, and ‘error’ or anything else to raise an error in those cases, [-]

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Returns
prop [float] Calculated property, [units]
property extrapolation
The string setting of the current extrapolation settings. This can be set to a new value to change which
extrapolation setting is used.
fit_add_model(name, model, Ts, data, **kwargs)
Method to add a new emperical fit equation to the object by fitting its coefficients to specified data. Once
added, the new method is set as the default.
A number of hardcoded model names are implemented; other models are not supported.
This is a wrapper around TDependentProperty.fit_data_to_model and TDependentProperty.
add_correlation.
The data is also stored in the object as a tabular method with the name name`+’_data’, through
:obj:`TDependentProperty.add_tabular_data.
Parameters
name [str] The name of the coefficient set; user specified, [-]
model [str] A string representing the supported models, [-]
Ts [list[float]] Temperatures of the data points, [K]
data [list[float]] Data points, [units]
kwargs [dict] Various keyword arguments accepted by fit_data_to_model, [-]
classmethod fit_data_to_model(Ts, data, model, model_kwargs=None, fit_method='lm', sigma=None,
use_numba=False, do_statistics=False, guesses=None,
solver_kwargs=None, objective='MeanSquareErr',
multiple_tries=False, multiple_tries_max_err=1e-05,
multiple_tries_max_objective='MeanRelErr')
Method to fit T-dependent property data to one of the available model correlations.
Parameters
Ts [list[float]] Temperatures of the data points, [K]
data [list[float]] Data points, [units]
model [str] A string representing the supported models, [-]
model_kwargs [dict, optional] Various keyword arguments accepted by the model; not nec-
essary for most models. Parameters which are normally fit, can be specified here as well
with a constant value and then that fixed value will be used instead of fitting the parameter.
[-]
fit_method [str, optional] The fit method to use; one of {lm, trf, dogbox, differen-
tial_evolution}, [-]
sigma [None or list[float]] Uncertainty parameters used by curve_fit, [-]
use_numba [bool, optional] Whether or not to try to use numba to speed up the computation,
[-]
do_statistics [bool, optional] Whether or not to compute statistical measures on the outputs,
[-]
guesses [dict[str: float], optional] Parameter guesses, by name; any number of parameters
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solver_kwargs [dict] Extra parameters to be passed to the solver chosen, [-]

objective [str] The minimimization criteria; supported by differential_evolution. One of:
• ‘MeanAbsErr’: Mean absolute error
• ‘MeanRelErr’: Mean relative error
• ‘MeanSquareErr’: Mean squared absolute error
• ‘MeanSquareRelErr’: Mean squared relative error
• ‘MaxAbsErr’: Maximum absolute error
• ‘MaxRelErr’: Maximum relative error
• ‘MaxSquareErr’: Maximum squared absolute error
• ‘MaxSquareRelErr’: Maximum squared relative error
multiple_tries [bool or int] For most solvers, multiple initial guesses are available and the
best guess is normally tried. When this is set to True, all guesses are tried until one is
found with an error lower than multiple_tries_max_err. If an int is supplied, the best mul-
tiple_tries guesses are tried only. [-]
multiple_tries_max_err [float] Only used when multiple_tries is true; if a solution is found
with lower error than this, no further guesses are tried, [-]
multiple_tries_max_objective [str] The error criteria to use for minimization, [-]
Returns
coefficients [dict[str: float]] Calculated coefficients, [various]
statistics [dict[str: float]] Statistics, calculated and returned only if do_statistics is True, [-]
classmethod from_json(json_repr)
Method to create a property model from a JSON serialization of another property model.
Parameters
json_repr [dict] JSON-friendly representation, [-]
Returns
model [TDependentProperty or TPDependentProperty] Newly created object from the
json serialization, [-]

Notes

It is important that the input string be in the same format as that created by TDependentProperty.
as_json.
interpolate(T, name)
Method to perform interpolation on a given tabular data set previously added via add_tabular_data.
This method will create the interpolators the first time it is used on a property set, and store them for quick
future use.
Interpolation is cubic-spline based if 5 or more points are available, and linearly interpolated if not.
Extrapolation is always performed linearly. This function uses the transforms interpolation_T,
interpolation_property, and interpolation_property_inv if set. If any of these are changed
after the interpolators were first created, new interpolators are created with the new transforms. All inter-
polation is performed via the interp1d function.
Parameters

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T [float] Temperature at which to interpolate the property, [K]

name [str] The name assigned to the tabular data set
Returns
prop [float] Calculated property, [units]
interpolation_T = None
interpolation_T_inv = None
interpolation_property = None
interpolation_property_inv = None
property method
Method used to set a specific property method or to obtain the name of the method in use.
When setting a method, an exception is raised if the method specified isnt’t available for the chemical with
the provided information.
If method is None, no calculations can be performed.
Parameters
method [str] Method to use, [-]
name = 'Property name'
plot_T_dependent_property(Tmin=None, Tmax=None, methods=[], pts=250, only_valid=True, order=0,
show=True, tabular_points=True, axes='semilogy')
Method to create a plot of the property vs temperature according to either a specified list of methods, or user
methods (if set), or all methods. User-selectable number of points, and temperature range. If only_valid
is set,:obj:test_method_validity will be used to check if each temperature in the specified range is valid,
and test_property_validity will be used to test the answer, and the method is allowed to fail; only
the valid points will be plotted. Otherwise, the result will be calculated and displayed as-is. This will not
suceed if the method fails.
Parameters
Tmin [float] Minimum temperature, to begin calculating the property, [K]
Tmax [float] Maximum temperature, to stop calculating the property, [K]
methods [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at; if Tmin to Tmax covers a wide
range of method validities, only a few points may end up calculated for a given method so
this may need to be large
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
show [bool] If True, displays the plot; otherwise, returns it
tabular_points [bool, optional] If True, tabular data will only be shows as the original points;
otherwise interpolated values are shown, [-]
polynomial_from_method(method, n=None, start_n=3, max_n=30, eval_pts=100, fit_form='POLY_FIT',
fit_method=None)
Method to fit a T-dependent property to a polynomial. The degree of the polynomial can be specified with
the n parameter, or it will be automatically selected for maximum accuracy.
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method [str] Method name to fit, [-]

n [int, optional] The degree of the polynomial, if specified
start_n [int] If n is not specified, all polynomials of degree start_n to max_n will be tried
and the highest-accuracy will be selected; [-]
max_n [int] If n is not specified, all polynomials of degree start_n to max_n will be tried
and the highest-accuracy will be selected; [-]
eval_pts [int] The number of points to evaluate the fitted functions at to check for accuracy;
more is better but slower, [-]
fit_form [str] The shape of the polynomial; options are ‘POLY_FIT’, ‘EXP_POLY_FIT’,
‘EXP_POLY_FIT_LN_TAU’, and ‘POLY_FIT_LN_TAU’ [-]
Returns
coeffs [list[float]] Fit coefficients, [-]
Tmin [float] The minimum temperature used for the fitting, [K]
Tmax [float] The maximum temperature used for the fitting, [K]
err_avg [float] Mean error in the evaluated points, [-]
err_std [float] Standard deviation of errors in the evaluated points, [-]
min_ratio [float] Lowest ratio of calc/actual in any found points, [-]
max_ratio [float] Highest ratio of calc/actual in any found points, [-]
property_max = 10000.0
property_min = 0
ranked_methods = []
solve_property(goal)
Method to solve for the temperature at which a property is at a specified value. T_dependent_property
is used to calculate the value of the property as a function of temperature.
Checks the given property value with test_property_validity first and raises an exception if it is not
valid.
Parameters
goal [float] Propoerty value desired, [units]
Returns
T [float] Temperature at which the property is the specified value [K]
test_method_validity(T, method)
Method to test the validity of a specified method for a given temperature. Demo function for testing only;
must be implemented according to the methods available for each individual method. Include the interpo-
lation check here.
Parameters
T [float] Temperature at which to determine the validity of the method, [K]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid

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classmethod test_property_validity(prop)
Method to test the validity of a calculated property. Normally, this method is used by a given property class,
and has maximum and minimum limits controlled by the variables property_min and property_max.
Parameters
prop [float] property to be tested, [units]
Returns
validity [bool] Whether or not a specifid method is valid
units = 'Property units'
valid_methods(T=None)
Method to obtain a sorted list of methods that have data available to be used. The methods are ranked in
the following order:
• The currently selected method is first (if one is selected)
• Other available methods are ranked by the attribute ranked_methods
If T is provided, the methods will be checked against the temperature limits of the correlations as well.
Parameters
T [float or None] Temperature at which to test methods, [K]
Returns
sorted_valid_methods [list] Sorted lists of methods valid at T according to
test_method_validity, [-]

7.31.2 Temperature and Pressure Dependent

class thermo.utils.TPDependentProperty(extrapolation, **kwargs)

Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for calculating temperature and pressure dependent chemical properties.
On creation, a TPDependentProperty examines all the possible methods implemented for calculating the prop-
erty, loads whichever coefficients it needs (unless load_data is set to False), examines its input parameters, and
selects the method it prefers. This method will continue to be used for all calculations until the method is changed
by setting a new method to the to method attribute.
Because many pressure dependent property methods are implemented as a low-pressure correlation and a high-
pressure correlation, this class works essentially the same as TDependentProperty but with extra methods that
accept pressure as a parameter.
The object also selects the pressure-dependent method it prefers. This method will continue to be used for all
pressure-dependent calculations until the pressure-dependent method is changed by setting a new method_P to
the to method_P attribute.
The default list of preferred pressure-dependent method orderings is at ranked_methods_P for all properties;
the order can be modified there in-place, and this will take effect on all new TPDependentProperty instances
created but NOT on existing instances.
Tabular data can be provided as either temperature-dependent or pressure-dependent data. The same extrapola-
tion settings as in TDependentProperty are implemented here for the low-pressure correlations.
In addition to the methods and attributes shown here, all those from TPDependentProperty are also available.
Attributes

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method_P [str] Method used to set or get a specific property method.

method [str] Method used to set a specific property method or to obtain the name of the method
in use.
all_methods [set] All low-pressure methods available, [-]
all_methods_P [set] All pressure-dependent methods available, [-]

Methods

TP_dependent_property(T, P) Method to calculate the property given a temperature

and pressure according to the selected method_P and
method.
TP_dependent_property_derivative_P(T, P[, Method to calculate a derivative of a temperature and
order]) pressure dependent property with respect to pressure
at constant temperature, of a given order, according
to the selected method_P.
TP_dependent_property_derivative_T(T, P[, Method to calculate a derivative of a temperature and
order]) pressure dependent property with respect to temper-
ature at constant pressure, of a given order, according
to the selected method_P.
TP_or_T_dependent_property(T, P) Method to calculate the property given a temperature
and pressure according to the selected method_P and
method.
__call__(T, P) Convenience method to calculate the property; calls
TP_dependent_property.
add_method(f[, Tmin, Tmax, f_der, f_der2, ...]) Define a new method and select it for future property
calculations.
add_tabular_data(Ts, properties[, name, ...]) Method to set tabular data to be used for interpola-
tion.
add_tabular_data_P(Ts, Ps, properties[, ...]) Method to set tabular data to be used for interpola-
tion.
calculate(T, method) Method to calculate a property with a specified
method, with no validity checking or error handling.
calculate_derivative_P(P, T, method[, order]) Method to calculate a derivative of a temperature and
pressure dependent property with respect to pressure
at constant temperature, of a given order using a spec-
ified method.
calculate_derivative_T(T, P, method[, order]) Method to calculate a derivative of a temperature and
pressure dependent property with respect to temper-
ature at constant pressure, of a given order using a
specified method.
extrapolate(T, method[, in_range]) Method to perform extrapolation on a given method
according to the extrapolation setting.
plot_TP_dependent_property([Tmin, Tmax, Method to create a plot of the property vs tempera-
...]) ture and pressure according to either a specified list
of methods, or user methods (if set), or all methods.
plot_isobar(P[, Tmin, Tmax, methods_P, pts, ...]) Method to create a plot of the property vs temperature
at a specific pressure according to either a specified
list of methods, or user methods (if set), or all meth-
ods.
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plot_isotherm(T[, Pmin, Pmax, methods_P, ...]) Method to create a plot of the property vs pressure at a
specified temperature according to either a specified
list of methods, or the user methods (if set), or all
methods.
solve_property(goal) Method to solve for the temperature at which a prop-
erty is at a specified value.
test_method_validity(T, method) Method to test the validity of a specified method for
a given temperature.
test_property_validity(prop) Method to test the validity of a calculated property.
valid_methods([T]) Method to obtain a sorted list of methods that have
data available to be used.
valid_methods_P([T, P]) Method to obtain a sorted list of high-pressure meth-
ods that have data available to be used.

TP_dependent_property(T, P)
Method to calculate the property given a temperature and pressure according to the selected method_P and
method. The pressure-dependent method is always used and required to succeed. The result is checked
with test_property_validity.
If the method does not succeed, returns None.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
Returns
prop [float] Calculated property, [units]
TP_dependent_property_derivative_P(T, P, order=1)
Method to calculate a derivative of a temperature and pressure dependent property with respect to pressure
at constant temperature, of a given order, according to the selected method_P.
Calls calculate_derivative_P internally to perform the actual calculation.

𝑑(property)
derivative = |𝑇
𝑑𝑃
Parameters
T [float] Temperature at which to calculate the derivative, [K]
P [float] Pressure at which to calculate the derivative, [Pa]
order [int] Order of the derivative, >= 1
Returns
dprop_dP_T [float] Calculated derivative property, [units/Pa^order]
TP_dependent_property_derivative_T(T, P, order=1)
Method to calculate a derivative of a temperature and pressure dependent property with respect to temper-
ature at constant pressure, of a given order, according to the selected method_P.
Calls calculate_derivative_T internally to perform the actual calculation.

𝑑(property)
derivative = |𝑃
𝑑𝑇
Parameters

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T [float] Temperature at which to calculate the derivative, [K]

P [float] Pressure at which to calculate the derivative, [Pa]
order [int] Order of the derivative, >= 1
Returns
dprop_dT_P [float] Calculated derivative property, [units/K^order]
TP_or_T_dependent_property(T, P)
Method to calculate the property given a temperature and pressure according to the selected
method_P and method. The pressure-dependent method is always tried. The result is checked with
test_property_validity.
If the pressure-dependent method does not succeed, the low-pressure method is tried and its result is re-
turned.

Warning: It can seem like a good idea to switch between a low-pressure and a high-pressure method
if the high pressure method is not working, however it can cause discontinuities and prevent numerical
methods from converging

Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
Returns
prop [float] Calculated property, [units]

T_limits = {}
Dictionary containing method: (Tmin, Tmax) pairs for all methods applicable to the chemical
__call__(T, P)
Convenience method to calculate the property; calls TP_dependent_property. Caches previously
calculated value, which is an overhead when calculating many different values of a property. See
TP_dependent_property for more details as to the calculation procedure.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
Returns
prop [float] Calculated property, [units]
add_method(f, Tmin=None, Tmax=None, f_der=None, f_der2=None, f_der3=None, f_int=None,
f_int_over_T=None, name=None)
Define a new method and select it for future property calculations.
Parameters
f [callable] Object which calculates the property given the temperature in K, [-]
Tmin [float, optional] Minimum temperature to use the method at, [K]
Tmax [float, optional] Maximum temperature to use the method at, [K]

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f_der [callable, optional] If specified, should take as an argument the temperature and return
the first derivative of the property, [-]
f_der2 [callable, optional] If specified, should take as an argument the temperature and return
the second derivative of the property, [-]
f_der3 [callable, optional] If specified, should take as an argument the temperature and return
the third derivative of the property, [-]
f_int [callable, optional] If specified, should take T1 and T2 and return the integral of the
property from T1 to T2, [-]
f_int_over_T [callable, optional] If specified, should take T1 and T2 and return the integral
of the property over T from T1 to T2, [-]
name [str, optional] Name of method.

Notes

Once a custom method has been added to an object, that object can no longer be serialized to json and the
TDependentProperty.__repr__ method can no longer be used to reconstruct the object completely.
add_tabular_data(Ts, properties, name=None, check_properties=True)
Method to set tabular data to be used for interpolation. Ts must be in increasing order. If no name is given,
data will be assigned the name ‘Tabular data series #x’, where x is the number of previously added tabular
data series.
After adding the data, this method becomes the selected method.
Parameters
Ts [array-like] Increasing array of temperatures at which properties are specified, [K]
properties [array-like] List of properties at Ts, [units]
name [str, optional] Name assigned to the data
check_properties [bool] If True, the properties will be checked for validity with
test_property_validity and raise an exception if any are not valid
add_tabular_data_P(Ts, Ps, properties, name=None, check_properties=True)
Method to set tabular data to be used for interpolation. Ts and Psmust be in increasing order. If no name is
given, data will be assigned the name ‘Tabular data series #x’, where x is the number of previously added
tabular data series.
After adding the data, this method becomes the selected high-pressure method.
Parameters
Ts [array-like] Increasing array of temperatures at which properties are specified, [K]
Ps [array-like] Increasing array of pressures at which properties are specified, [Pa]
properties [array-like] List of properties at Ts and Ps; the data should be indexed [P][T],
[units]
name [str, optional] Name assigned to the data
check_properties [bool] If True, the properties will be checked for validity with
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calculate(T, method)
Method to calculate a property with a specified method, with no validity checking or error handling. Demo
function for testing only; must be implemented according to the methods available for each individual
method. Include the interpolation call here.
Parameters
T [float] Temperature at which to calculate the property, [K]
method [str] Method name to use
Returns
prop [float] Calculated property, [units]
calculate_derivative_P(P, T, method, order=1)
Method to calculate a derivative of a temperature and pressure dependent property with respect to pressure
at constant temperature, of a given order using a specified method. Uses SciPy’s derivative function, with
a delta of 0.01 Pa and a number of points equal to 2*order + 1.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
P [float] Pressure at which to calculate the derivative, [Pa]
T [float] Temperature at which to calculate the derivative, [K]
method [str] Method for which to find the derivative
order [int] Order of the derivative, >= 1
Returns
dprop_dP_T [float] Calculated derivative property at constant temperature,
[units/Pa^order]
calculate_derivative_T(T, P, method, order=1)
Method to calculate a derivative of a temperature and pressure dependent property with respect to tempera-
ture at constant pressure, of a given order using a specified method. Uses SciPy’s derivative function, with
a delta of 1E-6 K and a number of points equal to 2*order + 1.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
T [float] Temperature at which to calculate the derivative, [K]
P [float] Pressure at which to calculate the derivative, [Pa]
method [str] Method for which to find the derivative
order [int] Order of the derivative, >= 1
Returns
dprop_dT_P [float] Calculated derivative property at constant pressure, [units/K^order]
extrapolate(T, method, in_range='error')
Method to perform extrapolation on a given method according to the extrapolation setting.

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Parameters
T [float] Temperature at which to extrapolate the property, [K]
method [str] The method to use, [-]
in_range [str] How to handle inputs which are not outside the temperature limits; set to ‘low’
to use the low T extrapolation, ‘high’ to use the high T extrapolation, ‘nearest’ to use the
nearest value, and ‘error’ or anything else to raise an error in those cases, [-]
Returns
prop [float] Calculated property, [units]
property extrapolation
The string setting of the current extrapolation settings. This can be set to a new value to change which
extrapolation setting is used.
interpolation_T = None
interpolation_T_inv = None
interpolation_property = None
interpolation_property_inv = None
property method
Method used to set a specific property method or to obtain the name of the method in use.
When setting a method, an exception is raised if the method specified isnt’t available for the chemical with
the provided information.
If method is None, no calculations can be performed.
Parameters
method [str] Method to use, [-]
property method_P
Method used to set or get a specific property method.
An exception is raised if the method specified isnt’t available for the chemical with the provided information.
Parameters
method [str or list] Methods by name to be considered or preferred
name = 'Property name'
plot_TP_dependent_property(Tmin=None, Tmax=None, Pmin=None, Pmax=None, methods_P=[],
pts=15, only_valid=True)
Method to create a plot of the property vs temperature and pressure according to either a specified list of
methods, or user methods (if set), or all methods. User-selectable number of points for each variable. If
only_valid is set,:obj:test_method_validity_P will be used to check if each condition in the specified range
is valid, and test_property_validity will be used to test the answer, and the method is allowed to fail;
only the valid points will be plotted. Otherwise, the result will be calculated and displayed as-is. This will
not suceed if the any method fails for any point.
Parameters
Tmin [float] Minimum temperature, to begin calculating the property, [K]
Tmax [float] Maximum temperature, to stop calculating the property, [K]
Pmin [float] Minimum pressure, to begin calculating the property, [Pa]
Pmax [float] Maximum pressure, to stop calculating the property, [Pa]

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methods_P [list, optional] List of methods to plot

pts [int, optional] A list of points to calculate the property at for both temperature and pres-
sure; pts^2 points will be calculated.
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
plot_isobar(P, Tmin=None, Tmax=None, methods_P=[], pts=50, only_valid=True, show=True)
Method to create a plot of the property vs temperature at a specific pressure according to either a specified
list of methods, or user methods (if set), or all methods. User-selectable number of points, and tempera-
ture range. If only_valid is set,:obj:test_method_validity_P will be used to check if each condition in the
specified range is valid, and test_property_validity will be used to test the answer, and the method is
allowed to fail; only the valid points will be plotted. Otherwise, the result will be calculated and displayed
as-is. This will not suceed if the method fails.
Parameters
P [float] Pressure for the isobar, [Pa]
Tmin [float] Minimum temperature, to begin calculating the property, [K]
Tmax [float] Maximum temperature, to stop calculating the property, [K]
methods_P [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at; if Tmin to Tmax covers a wide
range of method validities, only a few points may end up calculated for a given method so
this may need to be large
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
plot_isotherm(T, Pmin=None, Pmax=None, methods_P=[], pts=50, only_valid=True, show=True)
Method to create a plot of the property vs pressure at a specified temperature according to either a specified
list of methods, or the user methods (if set), or all methods. User-selectable number of points, and pressure
range. If only_valid is set, test_method_validity_P will be used to check if each condition in the
specified range is valid, and test_property_validity will be used to test the answer, and the method is
allowed to fail; only the valid points will be plotted. Otherwise, the result will be calculated and displayed
as-is. This will not suceed if the method fails.
Parameters
T [float] Temperature at which to create the plot, [K]
Pmin [float] Minimum pressure, to begin calculating the property, [Pa]
Pmax [float] Maximum pressure, to stop calculating the property, [Pa]
methods_P [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at; if Pmin to Pmax covers a wide
range of method validities, only a few points may end up calculated for a given method so
this may need to be large
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
show [bool] If True, displays the plot; otherwise, returns it
property_max = 10000.0

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property_min = 0
ranked_methods = []
solve_property(goal)
Method to solve for the temperature at which a property is at a specified value. T_dependent_property
is used to calculate the value of the property as a function of temperature.
Checks the given property value with test_property_validity first and raises an exception if it is not
valid.
Parameters
goal [float] Propoerty value desired, [units]
Returns
T [float] Temperature at which the property is the specified value [K]
test_method_validity(T, method)
Method to test the validity of a specified method for a given temperature. Demo function for testing only;
must be implemented according to the methods available for each individual method. Include the interpo-
lation check here.
Parameters
T [float] Temperature at which to determine the validity of the method, [K]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
classmethod test_property_validity(prop)
Method to test the validity of a calculated property. Normally, this method is used by a given property class,
and has maximum and minimum limits controlled by the variables property_min and property_max.
Parameters
prop [float] property to be tested, [units]
Returns
validity [bool] Whether or not a specifid method is valid
units = 'Property units'
valid_methods(T=None)
Method to obtain a sorted list of methods that have data available to be used. The methods are ranked in
the following order:
• The currently selected method is first (if one is selected)
• Other available methods are ranked by the attribute ranked_methods
If T is provided, the methods will be checked against the temperature limits of the correlations as well.
Parameters
T [float or None] Temperature at which to test methods, [K]
Returns
sorted_valid_methods [list] Sorted lists of methods valid at T according to
test_method_validity, [-]

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valid_methods_P(T=None, P=None)
Method to obtain a sorted list of high-pressure methods that have data available to be used. The methods
are ranked in the following order:
• The currently selected method_P is first (if one is selected)
• Other available pressure-depenent methods are ranked by the attribute ranked_methods_P
If T and P are provided, the methods will be checked against the temperature and pressure limits of the
correlations as well.
Parameters
T [float] Temperature at which to test methods, [K]
P [float] Pressure at which to test methods, [Pa]
Returns
sorted_valid_methods_P [list] Sorted lists of methods valid at T and P according to
test_method_validity_P

7.31.3 Temperature, Pressure, and Composition Dependent

class thermo.utils.MixtureProperty(**kwargs)
Bases: object
Attributes
correct_pressure_pure Method to set the pressure-dependence of the model; if set to False,
only temperature dependence is used, and if True, temperature and pressure dependence are
used.
method Method to set the T, P, and composition dependent property method desired.
prop_cached

Methods

__call__(T, P[, zs, ws]) Convenience method to calculate the property; calls
mixture_property.
as_json([references]) Method to create a JSON serialization of the mixture
property which can be stored, and reloaded later.
calculate_derivative_P(P, T, zs, ws, method) Method to calculate a derivative of a mixture prop-
erty with respect to pressure at constant temperature
and composition of a given order using a specified
method.
calculate_derivative_T(T, P, zs, ws, method) Method to calculate a derivative of a mixture prop-
erty with respect to temperature at constant pressure
and composition of a given order using a specified
method.
excess_property(T, P[, zs, ws]) Method to calculate the excess property with sanity
checking and without specifying a specific method.
from_json(string) Method to create a MixtureProperty from a JSON se-
rialization of another MixtureProperty.
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mixture_property(T, P[, zs, ws]) Method to calculate the property with sanity check-
ing and without specifying a specific method.
partial_property(T, P, i[, zs, ws]) Method to calculate the partial molar property with
sanity checking and without specifying a specific
method for the specified compound index and com-
position.
plot_isobar(P[, zs, ws, Tmin, Tmax, ...]) Method to create a plot of the property vs tempera-
ture at a specific pressure and composition according
to either a specified list of methods, or the selected
method.
plot_isotherm(T[, zs, ws, Pmin, Pmax, ...]) Method to create a plot of the property vs pressure at
a specified temperature and composition according to
either a specified list of methods, or the set method.
plot_property([zs, ws, Tmin, Tmax, Pmin, ...]) Method to create a plot of the property vs tempera-
ture and pressure according to either a specified list
of methods, or the selected method.
property_derivative_P(T, P[, zs, ws, order]) Method to calculate a derivative of a mixture prop-
erty with respect to pressure at constant temperature
and composition, of a given order.
property_derivative_T(T, P[, zs, ws, order]) Method to calculate a derivative of a mixture prop-
erty with respect to temperature at constant pressure
and composition, of a given order.
test_property_validity(prop) Method to test the validity of a calculated property.

pure_objs
set_poly_fit_coeffs

RAISE_PROPERTY_CALCULATION_ERROR = False
TP_zs_ws_cached = (None, None, None, None)
Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
all_methods
Set of all methods available for a given set of information; filled by load_all_methods.
all_poly_fit = False
as_json(references=1)
Method to create a JSON serialization of the mixture property which can be stored, and reloaded later.
Parameters
references [int] How to handle references to other objects; internal parameter, [-]
Returns
json_repr [dict] JSON-friendly representation, [-]
calculate_derivative_P(P, T, zs, ws, method, order=1)
Method to calculate a derivative of a mixture property with respect to pressure at constant temperature and
composition of a given order using a specified method. Uses SciPy’s derivative function, with a delta of
0.01 Pa and a number of points equal to 2*order + 1.

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This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
P [float] Pressure at which to calculate the derivative, [Pa]
T [float] Temperature at which to calculate the derivative, [K]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method for which to find the derivative
order [int] Order of the derivative, >= 1
Returns
d_prop_d_P_at_T [float] Calculated derivative property at constant temperature,
[units/Pa^order]
calculate_derivative_T(T, P, zs, ws, method, order=1)
Method to calculate a derivative of a mixture property with respect to temperature at constant pressure and
composition of a given order using a specified method. Uses SciPy’s derivative function, with a delta of
1E-6 K and a number of points equal to 2*order + 1.
This method can be overwritten by subclasses who may perfer to add analytical methods for some or all
methods as this is much faster.
If the calculation does not succeed, returns the actual error encountered.
Parameters
T [float] Temperature at which to calculate the derivative, [K]
P [float] Pressure at which to calculate the derivative, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method for which to find the derivative
order [int] Order of the derivative, >= 1
Returns
d_prop_d_T_at_P [float] Calculated derivative property at constant pressure,
[units/K^order]
property correct_pressure_pure
Method to set the pressure-dependence of the model; if set to False, only temperature dependence is used,
and if True, temperature and pressure dependence are used.
excess_property(T, P, zs=None, ws=None)
Method to calculate the excess property with sanity checking and without specifying a specific method.
This requires the calculation of the property as a function of composition at the limiting concentration of
each component. One or both of zs and ws are required.
∑︁
𝑚𝐸 = 𝑚𝑚𝑖𝑥𝑖𝑛𝑔 = 𝑚 − 𝑚𝑖,𝑝𝑢𝑟𝑒 · 𝑧𝑖
𝑖

Parameters

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T [float] Temperature at which to calculate the excess property, [K]

P [float] Pressure at which to calculate the excess property, [Pa]
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Returns
excess_prop [float] Calculated excess property, [units]
classmethod from_json(string)
Method to create a MixtureProperty from a JSON serialization of another MixtureProperty.
Parameters
json_repr [dict] JSON-friendly representation, [-]
Returns
constants [MixtureProperty] Newly created object from the json serialization, [-]

Notes

It is important that the input string be in the same format as that created by MixtureProperty.as_json.
property method
Method to set the T, P, and composition dependent property method desired. See the all_methods attribute
for a list of methods valid for the specified chemicals and inputs.
mixture_property(T, P, zs=None, ws=None)
Method to calculate the property with sanity checking and without specifying a specific method.
valid_methods is used to obtain a sorted list of methods to try. Methods are then tried in order until one
succeeds. The methods are allowed to fail, and their results are checked with test_property_validity.
On success, the used method is stored in the variable method.
If method is set, this method is first checked for validity with test_method_validity for the specified
temperature, and if it is valid, it is then used to calculate the property. The result is checked for validity,
and returned if it is valid. If either of the checks fail, the function retrieves a full list of valid methods with
valid_methods and attempts them as described above.
If no methods are found which succeed, returns None. One or both of zs and ws are required.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Returns
prop [float] Calculated property, [units]
name = 'Test'

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partial_property(T, P, i, zs=None, ws=None)

Method to calculate the partial molar property with sanity checking and without specifying a specific
method for the specified compound index and composition.
(︂ )︂
𝜕(𝑛𝑇 𝑚)
𝑚¯𝑖 =
𝜕𝑛𝑖 𝑇,𝑃,𝑛𝑗̸=𝑖

Parameters
T [float] Temperature at which to calculate the partial property, [K]
P [float] Pressure at which to calculate the partial property, [Pa]
i [int] Compound index, [-]
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Returns
partial_prop [float] Calculated partial property, [units]
plot_isobar(P, zs=None, ws=None, Tmin=None, Tmax=None, methods=[], pts=50, only_valid=True)
Method to create a plot of the property vs temperature at a specific pressure and composition according to
either a specified list of methods, or the selected method. User-selectable number of points, and temperature
range. If only_valid is set,:obj:test_method_validity will be used to check if each condition in the specified
range is valid, and test_property_validity will be used to test the answer, and the method is allowed
to fail; only the valid points will be plotted. Otherwise, the result will be calculated and displayed as-is.
This will not suceed if the method fails. One or both of zs and ws are required.
Parameters
P [float] Pressure for the isobar, [Pa]
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Tmin [float] Minimum temperature, to begin calculating the property, [K]
Tmax [float] Maximum temperature, to stop calculating the property, [K]
methods [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at; if Tmin to Tmax covers a wide
range of method validities, only a few points may end up calculated for a given method so
this may need to be large
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
plot_isotherm(T, zs=None, ws=None, Pmin=None, Pmax=None, methods=[], pts=50, only_valid=True)
Method to create a plot of the property vs pressure at a specified temperature and composition according to
either a specified list of methods, or the set method. User-selectable number of points, and pressure range.
If only_valid is set, test_method_validity will be used to check if each condition in the specified range
is valid, and test_property_validity will be used to test the answer, and the method is allowed to fail;
only the valid points will be plotted. Otherwise, the result will be calculated and displayed as-is. This will
not suceed if the method fails. One or both of zs and ws are required.
Parameters
T [float] Temperature at which to create the plot, [K]

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zs [list[float], optional] Mole fractions of all species in the mixture, [-]

ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Pmin [float] Minimum pressure, to begin calculating the property, [Pa]
Pmax [float] Maximum pressure, to stop calculating the property, [Pa]
methods [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at; if Pmin to Pmax covers a wide
range of method validities, only a few points may end up calculated for a given method so
this may need to be large
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
plot_property(zs=None, ws=None, Tmin=None, Tmax=None, Pmin=100000.0, Pmax=1000000.0,
methods=[], pts=15, only_valid=True)
Method to create a plot of the property vs temperature and pressure according to either a specified list
of methods, or the selected method. User-selectable number of points for each variable. If only_valid is
set,:obj:test_method_validity will be used to check if each condition in the specified range is valid, and
test_property_validity will be used to test the answer, and the method is allowed to fail; only the
valid points will be plotted. Otherwise, the result will be calculated and displayed as-is. This will not
suceed if the any method fails for any point. One or both of zs and ws are required.
Parameters
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
Tmin [float] Minimum temperature, to begin calculating the property, [K]
Tmax [float] Maximum temperature, to stop calculating the property, [K]
Pmin [float] Minimum pressure, to begin calculating the property, [Pa]
Pmax [float] Maximum pressure, to stop calculating the property, [Pa]
methods [list, optional] List of methods to consider
pts [int, optional] A list of points to calculate the property at for both temperature and pres-
sure; pts^2 points will be calculated.
only_valid [bool] If True, only plot successful methods and calculated properties, and handle
errors; if False, attempt calculation without any checking and use methods outside their
bounds
prop_cached = None
property_derivative_P(T, P, zs=None, ws=None, order=1)
Method to calculate a derivative of a mixture property with respect to pressure at constant temperature
and composition, of a given order. Methods found valid by valid_methods are attempted until a method
succeeds. If no methods are valid and succeed, None is returned.
Calls calculate_derivative_P internally to perform the actual calculation.

𝑑(property)
derivative = |𝑇,𝑧
𝑑𝑃
Parameters
T [float] Temperature at which to calculate the derivative, [K]

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P [float] Pressure at which to calculate the derivative, [Pa]

zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
order [int] Order of the derivative, >= 1
Returns
d_prop_d_P_at_T [float] Calculated derivative property, [units/Pa^order]
property_derivative_T(T, P, zs=None, ws=None, order=1)
Method to calculate a derivative of a mixture property with respect to temperature at constant pressure
and composition, of a given order. Methods found valid by valid_methods are attempted until a method
succeeds. If no methods are valid and succeed, None is returned.
Calls calculate_derivative_T internally to perform the actual calculation.

𝑑(property)
derivative = |𝑃,𝑧
𝑑𝑇
One or both of zs and ws are required.
Parameters
T [float] Temperature at which to calculate the derivative, [K]
P [float] Pressure at which to calculate the derivative, [Pa]
zs [list[float], optional] Mole fractions of all species in the mixture, [-]
ws [list[float], optional] Weight fractions of all species in the mixture, [-]
order [int] Order of the derivative, >= 1
Returns
d_prop_d_T_at_P [float] Calculated derivative property, [units/K^order]
property_max = 10.0
property_min = 0.0
pure_objs()

pure_reference_types = ()
pure_references = ()
ranked_methods = []
set_poly_fit_coeffs()

skip_method_validity_check = False
Flag to disable checking the validity of the method at the specified conditions. Saves a little time.
skip_prop_validity_check = False
Flag to disable checking the output of the value. Saves a little time.
classmethod test_property_validity(prop)
Method to test the validity of a calculated property. Normally, this method is used by a given property class,
and has maximum and minimum limits controlled by the variables property_min and property_max.
Parameters

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prop [float] property to be tested, [units]

Returns
validity [bool] Whether or not a specifid method is valid
units = 'test units'

7.32 Vapor Pressure and Sublimation Pressure

(thermo.vapor_pressure)

This module contains implementations of thermo.utils.TDependentProperty representing vapor pressure and

sublimation pressure. A variety of estimation and data methods are available as included in the chemicals library.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Vapor Pressure
• Sublimation Pressure

7.32.1 Vapor Pressure

class thermo.vapor_pressure.VaporPressure(Tb=None, Tc=None, Pc=None, omega=None, CASRN='',

eos=None, extrapolation='AntoineAB|DIPPR101_ABC',
**kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with vapor pressure as a function of temperature. Consists of five coefficient-based methods and
four data sources, one source of tabular information, four corresponding-states estimators, any provided equation
of state, the external library CoolProp, and one substance-specific formulation.
Parameters
Tb [float, optional] Boiling point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
omega [float, optional] Acentric factor, [-]
CASRN [str, optional] The CAS number of the chemical
eos [object, optional] Equation of State object after thermo.eos.GCEOS
load_data [bool, optional] If False, do not load property coefficients from data sources in files;
this can be used to reduce the memory consumption of an object as well, [-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.vapor_pressure.Wagner_original
chemicals.vapor_pressure.Wagner

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chemicals.vapor_pressure.TRC_Antoine_extended
chemicals.vapor_pressure.Antoine
chemicals.vapor_pressure.boiling_critical_relation
chemicals.vapor_pressure.Lee_Kesler
chemicals.vapor_pressure.Ambrose_Walton
chemicals.vapor_pressure.Sanjari
chemicals.vapor_pressure.Edalat
chemicals.iapws.iapws95_Psat

Notes

To iterate over all methods, use the list stored in vapor_pressure_methods.

WAGNER_MCGARRY: The Wagner 3,6 original model equation documented in chemicals.
vapor_pressure.Wagner_original, with data for 245 chemicals, from [1],
WAGNER_POLING: The Wagner 2.5, 5 model equation documented in chemicals.vapor_pressure.
Wagner in [2], with data for 104 chemicals.
ANTOINE_EXTENDED_POLING: The TRC extended Antoine model equation documented in chemicals.
vapor_pressure.TRC_Antoine_extended with data for 97 chemicals in [2].
ANTOINE_POLING: Standard Antoine equation, as documented in the function chemicals.
vapor_pressure.Antoine and with data for 325 fluids from [2]. Coefficients were altered to be
in units of Pa and Kelvin.
ANTOINE_WEBBOOK: Standard Antoine equation, as documented in the function chemicals.
vapor_pressure.Antoine and with data for ~1400 fluids from [6]. Coefficients were altered to be in
units of Pa and Kelvin.
DIPPR_PERRY_8E: A collection of 341 coefficient sets from the DIPPR database published openly in [5].
Provides temperature limits for all its fluids. chemicals.dippr.EQ101 is used for its fluids.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [4].
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [3]. Very slow.
BOILING_CRITICAL: Fundamental relationship in thermodynamics making several approximations; see
chemicals.vapor_pressure.boiling_critical_relation for details. Least accurate method in
most circumstances.
LEE_KESLER_PSAT: CSP method documented in chemicals.vapor_pressure.Lee_Kesler. Widely
used.
AMBROSE_WALTON: CSP method documented in chemicals.vapor_pressure.Ambrose_Walton.
SANJARI: CSP method documented in chemicals.vapor_pressure.Sanjari.
EDALAT: CSP method documented in chemicals.vapor_pressure.Edalat.
VDI_TABULAR: Tabular data in [4] along the saturation curve; interpolation is as set by the user or the default.
EOS: Equation of state provided by user; must implement thermo.eos.GCEOS.Psat
IAPWS: IAPWS-95 formulation documented in chemicals.iapws.iapws95_Psat.

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ALCOCK_ELEMENTS: A collection of vapor pressure data for metallic elements, in chemicals.dippr.

EQ101 form [7]

References

[1], [2], [3], [4], [5], [6], [7]

Methods

calculate(T, method) Method to calculate vapor pressure of a fluid at tem-

perature T with a given method.
interpolation_T(T) Function to make the data-based interpolation as lin-
ear as possible.
interpolation_property(P) log(P) interpolation transformation by default.
interpolation_property_inv(P) exp(P) interpolation transformation by default; re-
verses interpolation_property_inv.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate vapor pressure of a fluid at temperature T with a given method.
This method has no exception handling; see thermo.utils.TDependentProperty.
T_dependent_property for that.
Parameters
T [float] Temperature at calculate vapor pressure, [K]
method [str] Name of the method to use
Returns
Psat [float] Vapor pressure at T, [Pa]
static interpolation_T(T )
Function to make the data-based interpolation as linear as possible. This transforms the input T into the
1/T domain.
static interpolation_property(P)
log(P) interpolation transformation by default.
static interpolation_property_inv(P)
exp(P) interpolation transformation by default; reverses interpolation_property_inv.
name = 'Vapor pressure'
property_max = 10000000000.0
Maximum valid value of vapor pressure. Set slightly above the critical point estimated for Iridium; Mer-
cury’s 160 MPa critical point is the highest known.
property_min = 0
Mimimum valid value of vapor pressure.
ranked_methods = ['IAPWS', 'WAGNER_MCGARRY', 'WAGNER_POLING',
'ANTOINE_EXTENDED_POLING', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'COOLPROP',
'ANTOINE_POLING', 'VDI_TABULAR', 'ANTOINE_WEBBOOK', 'ALCOCK_ELEMENTS',
'AMBROSE_WALTON', 'LEE_KESLER_PSAT', 'EDALAT', 'BOILING_CRITICAL', 'EOS', 'SANJARI']
Default rankings of the available methods.

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test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
CSP methods, the models are considered valid from 0 K to the critical point. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'Pa'
thermo.vapor_pressure.vapor_pressure_methods = ['IAPWS', 'WAGNER_MCGARRY',
'WAGNER_POLING', 'ANTOINE_EXTENDED_POLING', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'COOLPROP',
'ANTOINE_POLING', 'VDI_TABULAR', 'ANTOINE_WEBBOOK', 'ALCOCK_ELEMENTS', 'AMBROSE_WALTON',
'LEE_KESLER_PSAT', 'EDALAT', 'EOS', 'BOILING_CRITICAL', 'SANJARI']
Holds all methods available for the VaporPressure class, for use in iterating over them.

7.32.2 Sublimation Pressure

class thermo.vapor_pressure.SublimationPressure(CASRN=None, Tt=None, Pt=None, Hsub_t=None,

extrapolation='linear', **kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with sublimation pressure as a function of temperature. Consists of one estimation method.
Parameters
CASRN [str, optional] The CAS number of the chemical
Tt [float, optional] Triple temperature, [K]
Pt [float, optional] Triple pressure, [Pa]
Hsub_t [float, optional] Sublimation enthalpy at the triple point, [J/mol]
load_data [bool, optional] If False, do not load property coefficients from data sources in files;
this can be used to reduce the memory consumption of an object as well, [-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.vapor_pressure.Psub_Clapeyron

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Notes

To iterate over all methods, use the list stored in sublimation_pressure_methods.

PSUB_CLAPEYRON: Clapeyron thermodynamic identity, Psub_Clapeyron

References

[1]

Methods

calculate(T, method) Method to calculate sublimation pressure of a fluid at

temperature T with a given method.
interpolation_T(T) Function to make the data-based interpolation as lin-
ear as possible.
interpolation_property(P) log(P) interpolation transformation by default.
interpolation_property_inv(P) exp(P) interpolation transformation by default; re-
verses interpolation_property_inv.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate sublimation pressure of a fluid at temperature T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at calculate sublimation pressure, [K]
method [str] Name of the method to use
Returns
Psub [float] Sublimation pressure at T, [Pa]
static interpolation_T(T )
Function to make the data-based interpolation as linear as possible. This transforms the input T into the
1/T domain.
static interpolation_property(P)
log(P) interpolation transformation by default.
static interpolation_property_inv(P)
exp(P) interpolation transformation by default; reverses interpolation_property_inv.
name = 'Sublimation pressure'
property_max = 100000.0
Maximum valid value of sublimation pressure. Set to 1 bar tentatively.
property_min = 1e-300
Mimimum valid value of sublimation pressure.
ranked_methods = ['PSUB_CLAPEYRON']
Default rankings of the available methods.

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test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
CSP methods, the models are considered valid from 0 K to the critical point. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'Pa'
thermo.vapor_pressure.sublimation_pressure_methods = ['PSUB_CLAPEYRON']
Holds all methods available for the SublimationPressure class, for use in iterating over them.

7.33 Viscosity (thermo.viscosity)

This module contains implementations of TPDependentProperty representing liquid and vapor viscosity. A variety
of estimation and data methods are available as included in the chemicals library. Additionally liquid and vapor mixture
viscosity predictor objects are implemented subclassing MixtureProperty.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Viscosity

• Pure Gas Viscosity
• Mixture Liquid Viscosity
• Mixture Gas Viscosity

7.33.1 Pure Liquid Viscosity

class thermo.viscosity.ViscosityLiquid(CASRN='', MW=None, Tm=None, Tc=None, Pc=None,

Vc=None, omega=None, Psat=None, Vml=None,
extrapolation='linear', extrapolation_min=1e-05, **kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with liquid viscosity as a function of temperature and pressure.
For low-pressure (at 1 atm while under the vapor pressure; along the saturation line otherwise) liquids, there are
six coefficient-based methods from three data sources, one source of tabular information, two corresponding-
states estimators, one group contribution method, and the external library CoolProp.
For high-pressure liquids (also, <1 atm liquids), there is one corresponding-states estimator, and the external
library CoolProp.
Parameters

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CASRN [str, optional] The CAS number of the chemical

MW [float, optional] Molecular weight, [g/mol]
Tm [float, optional] Melting point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
Vc [float, optional] Critical volume, [m^3/mol]
omega [float, optional] Acentric factor, [-]
Psat [float or callable, optional] Vapor pressure at a given temperature or callable for the same,
[Pa]
Vml [float or callable, optional] Liquid molar volume at a given temperature and pressure or
callable for the same, [m^3/mol]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.viscosity.Viswanath_Natarajan_3
chemicals.viscosity.Viswanath_Natarajan_2
chemicals.viscosity.Viswanath_Natarajan_2_exponential
chemicals.viscosity.Letsou_Stiel
chemicals.viscosity.Przedziecki_Sridhar
chemicals.viscosity.Lucas
thermo.joback.Joback

Notes

To iterate over all methods, use the lists stored in viscosity_liquid_methods and
viscosity_liquid_methods_P for low and high pressure methods respectively.
Low pressure methods:
DUTT_PRASAD: A simple function as expressed in [1], with data available for 100 fluids. Temperature limits
are available for all fluids. See chemicals.viscosity.Viswanath_Natarajan_3 for details.
VISWANATH_NATARAJAN_3: A simple function as expressed in [1], with data available for 432 fluids.
Temperature limits are available for all fluids. See chemicals.viscosity.Viswanath_Natarajan_3
for details.
VISWANATH_NATARAJAN_2: A simple function as expressed in [1], with data available for 135 fluids.
Temperature limits are available for all fluids. See chemicals.viscosity.Viswanath_Natarajan_2
for details.

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VISWANATH_NATARAJAN_2E: A simple function as expressed in [1], with data available for

14 fluids. Temperature limits are available for all fluids. See chemicals.viscosity.
Viswanath_Natarajan_2_exponential for details.
DIPPR_PERRY_8E: A collection of 337 coefficient sets from the DIPPR database published openly in [4].
Provides temperature limits for all its fluids. EQ101 is used for its fluids.
LETSOU_STIEL: CSP method, described in chemicals.viscosity.Letsou_Stiel.
PRZEDZIECKI_SRIDHAR: CSP method, described in chemicals.viscosity.Przedziecki_Sridhar.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [2]. Very slow.
VDI_TABULAR: Tabular data in [3] along the saturation curve; interpolation is as set by the user or the default.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [3]. Provides no
temperature limits, but has been designed for extrapolation. Extrapolated to low temperatures it provides
a smooth exponential increase. However, for some chemicals such as glycerol, extrapolated to higher tem-
peratures viscosity is predicted to increase above a certain point.
JOBACK: An estimation method for organic substances in [5]; this also requires molecular weight as an input.
High pressure methods:
LUCAS: CSP method, described in chemicals.viscosity.Lucas. Calculates a low-pressure liquid viscosity
as its input.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [2]. Very slow, but unparalled in accuracy for pressure dependence.
A minimum viscosity value of 1e-5 Pa*s is set according to [4]. This is also just above the lowest experimental
values of viscosity of helium, 9.4e-6 Pa*s. This excludes the behavior of superfluids, and also systems where
the mean free path between moleules approaches the geometry of the system and then the viscosity is geometry-
dependent.

References

[1], [2], [3], [4], [5], [6]

Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate low-pressure liquid viscosity at

tempearture T with a given method.
calculate_P(T, P, method) Method to calculate pressure-dependent liquid vis-
cosity at temperature T and pressure P with a given
method.
test_method_validity(T, method) Method to check the validity of a method.
test_method_validity_P(T, P, method) Method to check the validity of a high-pressure
method.

property Tmax

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Maximum temperature (K) at which the current method can calculate the property.
property Tmin
Minimum temperature (K) at which the current method can calculate the property.
calculate(T, method)
Method to calculate low-pressure liquid viscosity at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate viscosity, [K]
method [str] Name of the method to use
Returns
mu [float] Viscosity of the liquid at T and a low pressure, [Pa*s]
calculate_P(T, P, method)
Method to calculate pressure-dependent liquid viscosity at temperature T and pressure P with a given
method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate viscosity, [K]
P [float] Pressure at which to calculate viscosity, [K]
method [str] Name of the method to use
Returns
mu [float] Viscosity of the liquid at T and P, [Pa*s]
name = 'liquid viscosity'
property_max = 200000000.0
Maximum valid value of liquid viscosity. Generous limit, as the value is that of bitumen in a Pitch drop
experiment.
property_min = 0.0
Mimimum valid value of liquid viscosity.
ranked_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'DUTT_PRASAD',
'VISWANATH_NATARAJAN_3', 'VISWANATH_NATARAJAN_2', 'VISWANATH_NATARAJAN_2E',
'VDI_TABULAR', 'LETSOU_STIEL', 'JOBACK', 'PRZEDZIECKI_SRIDHAR']
Default rankings of the low-pressure methods.
ranked_methods_P = ['COOLPROP', 'LUCAS']
Default rankings of the high-pressure methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
CSP methods, the models are considered valid from 0 K to the critical point. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters

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T [float] Temperature at which to test the method, [K]

method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a high-pressure method. For COOLPROP, the fluid must be both a liquid
and under the maximum pressure of the fluid’s EOS. LUCAS doesn’t work on some occasions, due to
something related to Tr and negative powers - but is otherwise considered correct for all circumstances.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures and pressures.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'Pa*s'
thermo.viscosity.viscosity_liquid_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS',
'DUTT_PRASAD', 'VISWANATH_NATARAJAN_3', 'VISWANATH_NATARAJAN_2',
'VISWANATH_NATARAJAN_2E', 'VDI_TABULAR', 'LETSOU_STIEL', 'JOBACK', 'PRZEDZIECKI_SRIDHAR']
Holds all low-pressure methods available for the ViscosityLiquid class, for use in iterating over them.
thermo.viscosity.viscosity_liquid_methods_P = ['COOLPROP', 'LUCAS']
Holds all high-pressure methods available for the ViscosityLiquid class, for use in iterating over them.

7.33.2 Pure Gas Viscosity

class thermo.viscosity.ViscosityGas(CASRN='', MW=None, Tc=None, Pc=None, Zc=None, dipole=None,

Vmg=None, extrapolation='linear', extrapolation_min=1e-05,
**kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with gas viscosity as a function of temperature and pressure.
For gases at atmospheric pressure, there are 4 corresponding-states estimators, two sources of coefficient-based
models, one source of tabular information, and the external library CoolProp.
For gases under the fluid’s boiling point (at sub-atmospheric pressures), and high-pressure gases above the boiling
point, there are zero corresponding-states estimators, and the external library CoolProp.
Parameters
CASRN [str, optional] The CAS number of the chemical
MW [float, optional] Molecular weight, [g/mol]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
Zc [float, optional] Critical compressibility, [-]

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dipole [float, optional] Dipole moment of the fluid, [debye]

Vmg [float, optional] Molar volume of the fluid at a pressure and temperature, [m^3/mol]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.viscosity.Gharagheizi_gas_viscosity
chemicals.viscosity.Yoon_Thodos
chemicals.viscosity.Stiel_Thodos
chemicals.viscosity.Lucas_gas

Notes

A string holding each method’s name is assigned to the following variables in this module, intended as the most
convenient way to refer to a method. To iterate over all methods, use the lists stored in viscosity_gas_methods
and viscosity_gas_methods_P for low and high pressure methods respectively.
Low pressure methods:
GHARAGHEIZI: CSP method, described in chemicals.viscosity.Gharagheizi_gas_viscosity.
YOON_THODOS: CSP method, described in chemicals.viscosity.Yoon_Thodos.
STIEL_THODOS: CSP method, described in chemicals.viscosity.Stiel_Thodos.
LUCAS_GAS: CSP method, described in chemicals.viscosity.Lucas_gas.
DIPPR_PERRY_8E: A collection of 345 coefficient sets from the DIPPR database published openly in [3].
Provides temperature limits for all its fluids. chemicals.dippr.EQ102 is used for its fluids.
VDI_PPDS: Coefficients for a equation form developed by the PPDS, published openly in [2]. Provides no
temperature limits, but provides reasonable values at fairly high and very low temperatures.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow.
VDI_TABULAR: Tabular data in [2] along the saturation curve; interpolation is as set by the user or the default.
High pressure methods:
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [1]. Very slow, but unparalled in accuracy for pressure dependence.
A minimum viscosity value of 1e-5 Pa*s is set according to [4]. This is also just above the lowest experimental
values of viscosity of helium, 9.4e-6 Pa*s.

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References

[1], [2], [3], [4]

Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate low-pressure gas viscosity at

tempearture T with a given method.
calculate_P(T, P, method) Method to calculate pressure-dependent gas viscosity
at temperature T and pressure P with a given method.
test_method_validity(T, method) Method to check the validity of a temperature-
dependent low-pressure method.
test_method_validity_P(T, P, method) Method to check the validity of a high-pressure
method.

property Tmax
Maximum temperature (K) at which the current method can calculate the property.
property Tmin
Minimum temperature (K) at which the current method can calculate the property.
calculate(T, method)
Method to calculate low-pressure gas viscosity at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature of the gas, [K]
method [str] Name of the method to use
Returns
mu [float] Viscosity of the gas at T and a low pressure, [Pa*s]
calculate_P(T, P, method)
Method to calculate pressure-dependent gas viscosity at temperature T and pressure P with a given method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate gas viscosity, [K]
P [float] Pressure at which to calculate gas viscosity, [K]
method [str] Name of the method to use
Returns
mu [float] Viscosity of the gas at T and P, [Pa*]
name = 'Gas viscosity'

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property_max = 0.001
Maximum valid value of gas viscosity. Might be too high, or too low.
property_min = 0.0
Mimimum valid value of gas viscosity; limiting condition at low pressure is 0.
ranked_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS', 'VDI_TABULAR',
'GHARAGHEIZI', 'YOON_THODOS', 'STIEL_THODOS', 'LUCAS_GAS']
Default rankings of the low-pressure methods.
ranked_methods_P = ['COOLPROP']
Default rankings of the high-pressure methods.
test_method_validity(T, method)
Method to check the validity of a temperature-dependent low-pressure method. For CSP most methods,
the all methods are considered valid from 0 K up to 5000 K. For method GHARAGHEIZI, the method is
considered valud from 20 K to 2000 K.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a high-pressure method. For COOLPROP, the fluid must be both a gas
and under the maximum pressure of the fluid’s EOS. No other methods are implemented.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures and pressures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'Pa*s'
thermo.viscosity.viscosity_gas_methods = ['COOLPROP', 'DIPPR_PERRY_8E', 'VDI_PPDS',
'VDI_TABULAR', 'GHARAGHEIZI', 'YOON_THODOS', 'STIEL_THODOS', 'LUCAS_GAS']
Holds all low-pressure methods available for the ViscosityGas class, for use in iterating over them.
thermo.viscosity.viscosity_gas_methods_P = ['COOLPROP']
Holds all high-pressure methods available for the ViscosityGas class, for use in iterating over them.

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7.33.3 Mixture Liquid Viscosity

class thermo.viscosity.ViscosityLiquidMixture(CASs=[], ViscosityLiquids=[], MWs=[], **kwargs)

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the viscosity of a liquid mixture as a function of temperature, pressure, and composi-
tion. Consists of one electrolyte-specific method, and logarithmic rules based on either mole fractions of mass
fractions.
Prefered method is mixing_logarithmic with mole fractions, or Laliberte if the mixture is aqueous and has
electrolytes.
Parameters
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
ViscosityLiquids [list[ViscosityLiquid], optional] ViscosityLiquid objects created for all
species in the mixture, [-]
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]
See also:

thermo.electrochem.Laliberte_viscosity

Notes

To iterate over all methods, use the list stored in viscosity_liquid_mixture_methods.

LALIBERTE_MU: Electrolyte model equation with coefficients; see thermo.electrochem.
Laliberte_viscosity for more details.
MIXING_LOG_MOLAR: Logarithmic mole fraction mixing rule described in chemicals.utils.
mixing_logarithmic.
MIXING_LOG_MASS: Logarithmic mole fraction mixing rule described in chemicals.utils.
mixing_logarithmic.
LINEAR: Linear mole fraction mixing rule described in mixing_simple.

References

[1]

Methods

calculate(T, P, zs, ws, method) Method to calculate viscosity of a liquid mixture

at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax

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Maximum temperature at which no method can calculate the property above.

Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate viscosity of a liquid mixture at temperature T, pressure P, mole fractions zs and weight
fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
mu [float] Viscosity of the liquid mixture, [Pa*s]
name = 'liquid viscosity'
property_max = 200000000.0
Maximum valid value of liquid viscosity. Generous limit, as the value is that of bitumen in a Pitch drop
experiment.
property_min = 0
Mimimum valid value of liquid viscosity.
ranked_methods = ['Laliberte', 'Logarithmic mixing, molar', 'Logarithmic mixing,
mass', 'LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. If Laliberte is applicable, all
other methods are returned as inapplicable. Otherwise, there are no checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'Pa*s'
thermo.viscosity.viscosity_liquid_mixture_methods = ['Laliberte', 'Logarithmic mixing,
molar', 'Logarithmic mixing, mass', 'LINEAR']
Holds all mixing rules available for the ViscosityLiquidMixture class, for use in iterating over them.

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7.33.4 Mixture Gas Viscosity

class thermo.viscosity.ViscosityGasMixture(MWs=[], molecular_diameters=[], Stockmayers=[],

CASs=[], ViscosityGases=[], **kwargs)
Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the viscosity of a gas mixture as a function of temperature, pressure, and composition.
Consists of three gas viscosity specific mixing rules and a mole-weighted simple mixing rule.
Prefered method is Brokaw.
Parameters
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
molecular_diameters [list[float], optional] Lennard-Jones molecular diameters, [angstrom]
Stockmayers [list[float], optional] Lennard-Jones depth of potential-energy minimum over k or
epsilon_k, [K]
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
ViscosityGases [list[ViscosityGas], optional] ViscosityGas objects created for all species in the
mixture, [-]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]
See also:

chemicals.viscosity.Brokaw
chemicals.viscosity.Herning_Zipperer
chemicals.viscosity.Wilke

Notes

To iterate over all methods, use the list stored in viscosity_liquid_mixture_methods.

BROKAW: Mixing rule described in Brokaw.
HERNING_ZIPPERER: Mixing rule described in Herning_Zipperer.
WILKE: Mixing rule described in Wilke.
LINEAR: Mixing rule described in mixing_simple.

References

[1]

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Methods

calculate(T, P, zs, ws, method) Method to calculate viscosity of a gas mixture at tem-
perature T, pressure P, mole fractions zs and weight
fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate viscosity of a gas mixture at temperature T, pressure P, mole fractions zs and weight
fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
mu [float] Viscosity of gas mixture, [Pa*s]
name = 'gas viscosity'
property_max = 0.001
Maximum valid value of gas viscosity. Might be too high, or too low.
property_min = 0
Mimimum valid value of gas viscosity; limiting condition at low pressure is 0.
ranked_methods = ['BROKAW', 'HERNING_ZIPPERER', 'LINEAR', 'WILKE']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid

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units = 'Pa*s'
thermo.viscosity.viscosity_gas_mixture_methods = ['BROKAW', 'HERNING_ZIPPERER', 'WILKE',
'LINEAR']
Holds all mixing rules available for the ViscosityGasMixture class, for use in iterating over them.

7.34 Density/Volume (thermo.volume)

This module contains implementations of TDependentProperty representing liquid, vapor, and solid volume. A
variety of estimation and data methods are available as included in the chemicals library. Additionally liquid, vapor,
and solid mixture volume predictor objects are implemented subclassing MixtureProperty.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Pure Liquid Volume

• Pure Gas Volume
• Pure Solid Volume
• Mixture Liquid Volume
• Mixture Gas Volume
• Mixture Solid Volume

7.34.1 Pure Liquid Volume

class thermo.volume.VolumeLiquid(MW=None, Tb=None, Tc=None, Pc=None, Vc=None, Zc=None,

omega=None, dipole=None, Psat=None, CASRN='', eos=None,
has_hydroxyl=None, extrapolation='constant', **kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with liquid molar volume as a function of temperature and pressure.
For low-pressure (at 1 atm while under the vapor pressure; along the saturation line otherwise) liquids, there are
six coefficient-based methods from five data sources, one source of tabular information, one source of constant
values, eight corresponding-states estimators, the external library CoolProp and the equation of state.
For high-pressure liquids (also, <1 atm liquids), there is one corresponding-states estimator, and the external
library CoolProp.
Parameters
CASRN [str, optional] The CAS number of the chemical
MW [float, optional] Molecular weight, [g/mol]
Tb [float, optional] Boiling point, [K]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]
Vc [float, optional] Critical volume, [m^3/mol]
Zc [float, optional] Critical compressibility
omega [float, optional] Acentric factor, [-]

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dipole [float, optional] Dipole, [debye]

Psat [float or callable, optional] Vapor pressure at a given temperature, or callable for the same
[Pa]
eos [object, optional] Equation of State object after thermo.eos.GCEOS
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.volume.Yen_Woods_saturation
chemicals.volume.Rackett
chemicals.volume.Yamada_Gunn
chemicals.volume.Townsend_Hales
chemicals.volume.Bhirud_normal
chemicals.volume.COSTALD
chemicals.volume.Campbell_Thodos
chemicals.volume.SNM0
chemicals.volume.CRC_inorganic
chemicals.volume.COSTALD_compressed

Notes

A string holding each method’s name is assigned to the following variables in this module, intended as the most
convenient way to refer to a method. To iterate over all methods, use the lists stored in volume_liquid_methods
and volume_liquid_methods_P for low and high pressure methods respectively.
Low pressure methods:
DIPPR_PERRY_8E: A simple polynomial as expressed in [1], with data available for 344 fluids. Temperature
limits are available for all fluids. Believed very accurate.
VDI_PPDS: Coefficients for a equation form developed by the PPDS (EQ116 in terms of mass density), pub-
lished openly in [3]. Valid up to the critical temperature, and extrapolates to very low temperatures well.
MMSNM0FIT: Uses a fit coefficient for better accuracy in the SNM0 method, Coefficients available for 73 fluids
from [2]. Valid to the critical point.
HTCOSTALDFIT: A method with two fit coefficients to the COSTALD method. Coefficients available for 192
fluids, from [3]. Valid to the critical point.
RACKETTFIT: The Rackett method, with a fit coefficient Z_RA. Data is available for 186 fluids, from [3].
Valid to the critical point.
CRC_INORG_L: Single-temperature coefficient linear model in terms of mass density for the density of in-
organic liquids; converted to molar units internally. Data is available for 177 fluids normally valid over a
narrow range above the melting point, from [4]; described in CRC_inorganic.

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MMSNM0: CSP method, described in SNM0.

HTCOSTALD: CSP method, described in COSTALD.
YEN_WOODS_SAT: CSP method, described in Yen_Woods_saturation.
RACKETT: CSP method, described in Rackett.
YAMADA_GUNN: CSP method, described in Yamada_Gunn.
BHIRUD_NORMAL: CSP method, described in Bhirud_normal.
TOWNSEND_HALES: CSP method, described in Townsend_Hales.
CAMPBELL_THODOS: CSP method, described in Campbell_Thodos.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [5]. Very slow.
CRC_INORG_L_CONST: Constant inorganic liquid densities, in [4].
VDI_TABULAR: Tabular data in [6] along the saturation curve; interpolation is as set by the user or the default.
EOS: Equation of state provided by user.
High pressure methods:
COSTALD_COMPRESSED: CSP method, described in COSTALD_compressed. Calculates a low-pressure
molar volume first, using T_dependent_property.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [5]. Very slow, but unparalled in accuracy for pressure dependence.
EOS: Equation of state provided by user.

References

[1], [2], [3], [4], [5], [6]

Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate low-pressure liquid molar vol-

ume at tempearture T with a given method.
calculate_P(T, P, method) Method to calculate pressure-dependent liquid molar
volume at temperature T and pressure P with a given
method.
test_method_validity(T, method) Method to check the validity of a method.
test_method_validity_P(T, P, method) Method to check the validity of a high-pressure
method.

property Tmax
Maximum temperature (K) at which the current method can calculate the property.
property Tmin
Minimum temperature (K) at which the current method can calculate the property.

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calculate(T, method)
Method to calculate low-pressure liquid molar volume at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters
T [float] Temperature at which to calculate molar volume, [K]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the liquid at T and a low pressure, [m^3/mol]
calculate_P(T, P, method)
Method to calculate pressure-dependent liquid molar volume at temperature T and pressure P with a given
method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate molar volume, [K]
P [float] Pressure at which to calculate molar volume, [K]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the liquid at T and P, [m^3/mol]
name = 'Liquid molar volume'
property_max = 0.002
Maximum valid value of liquid molar volume. Generous limit.
property_min = 0
Mimimum valid value of liquid molar volume. It should normally occur at the triple point, and be well
above this.
ranked_methods = ['DIPPR_PERRY_8E', 'VDI_PPDS', 'COOLPROP', 'MMSNM0FIT',
'VDI_TABULAR', 'HTCOSTALDFIT', 'RACKETTFIT', 'CRC_INORG_L', 'CRC_INORG_L_CONST',
'COMMON_CHEMISTRY', 'MMSNM0', 'HTCOSTALD', 'YEN_WOODS_SAT', 'RACKETT',
'YAMADA_GUNN', 'BHIRUD_NORMAL', 'TOWNSEND_HALES', 'CAMPBELL_THODOS', 'EOS']
Default rankings of the low-pressure methods.
ranked_methods_P = ['COOLPROP', 'COSTALD_COMPRESSED', 'EOS']
Default rankings of the high-pressure methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
CSP methods, the models are considered valid from 0 K to the critical point. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
BHIRUD_NORMAL behaves poorly at low temperatures and is not used under 0.35Tc. The constant
value available for inorganic chemicals, from method CRC_INORG_L_CONST, is considered valid for
all temperatures.
Parameters

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T [float] Temperature at which to test the method, [K]

method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a high-pressure method. For COOLPROP, the fluid must be both a liquid
and under the maximum pressure of the fluid’s EOS. COSTALD_COMPRESSED is considered valid for
all values of temperature and pressure. However, it very often will not actually work, due to the form of the
polynomial in terms of Tr, the result of which is raised to a negative power. For tabular data, extrapolation
outside of the range is used if tabular_extrapolation_permitted is set; if it is, the extrapolation is
considered valid for all temperatures and pressures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'm^3/mol'
thermo.volume.volume_liquid_methods = ['DIPPR_PERRY_8E', 'VDI_PPDS', 'COOLPROP',
'MMSNM0FIT', 'VDI_TABULAR', 'HTCOSTALDFIT', 'RACKETTFIT', 'CRC_INORG_L',
'CRC_INORG_L_CONST', 'COMMON_CHEMISTRY', 'MMSNM0', 'HTCOSTALD', 'YEN_WOODS_SAT',
'RACKETT', 'YAMADA_GUNN', 'BHIRUD_NORMAL', 'TOWNSEND_HALES', 'CAMPBELL_THODOS', 'EOS']
Holds all low-pressure methods available for the VolumeLiquid class, for use in iterating over them.
thermo.volume.volume_liquid_methods_P = ['COOLPROP', 'COSTALD_COMPRESSED', 'EOS']
Holds all high-pressure methods available for the VolumeLiquid class, for use in iterating over them.

7.34.2 Pure Gas Volume

class thermo.volume.VolumeGas(CASRN='', MW=None, Tc=None, Pc=None, omega=None, dipole=None,

eos=None, extrapolation=None, **kwargs)
Bases: thermo.utils.tp_dependent_property.TPDependentProperty
Class for dealing with gas molar volume as a function of temperature and pressure.
All considered methods are both temperature and pressure dependent. Included are four CSP methods for calcu-
lating second virial coefficients, one source of polynomials for calculating second virial coefficients, one equation
of state (Peng-Robinson), and the ideal gas law.
Parameters
CASRN [str, optional] The CAS number of the chemical
MW [float, optional] Molecular weight, [g/mol]
Tc [float, optional] Critical temperature, [K]
Pc [float, optional] Critical pressure, [Pa]

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omega [float, optional] Acentric factor, [-]

dipole [float, optional] Dipole, [debye]
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.virial.BVirial_Pitzer_Curl
chemicals.virial.BVirial_Abbott
chemicals.virial.BVirial_Tsonopoulos
chemicals.virial.BVirial_Tsonopoulos_extended

Notes

A string holding each method’s name is assigned to the following variables in this module, intended as the most
convenient way to refer to a method. To iterate over all methods, use the list stored in volume_gas_methods.
PR: Peng-Robinson Equation of State. See the appropriate module for more information.
CRC_VIRIAL: Short polynomials, for 105 fluids from [1]. The full expression is:
4
∑︁ 𝑖−1
𝐵= 𝑎𝑖 [𝑇0 /298.15 − 1]
1

TSONOPOULOS_EXTENDED: CSP method for second virial coefficients, described in chemicals.

virial.BVirial_Tsonopoulos_extended
TSONOPOULOS: CSP method for second virial coefficients, described in chemicals.virial.
BVirial_Tsonopoulos
ABBOTT: CSP method for second virial coefficients, described in chemicals.virial.BVirial_Abbott.
This method is the simplest CSP method implemented.
PITZER_CURL: CSP method for second virial coefficients, described in chemicals.virial.
BVirial_Pitzer_Curl.
COOLPROP: CoolProp external library; with select fluids from its library. Range is limited to that of the
equations of state it uses, as described in [2]. Very slow, but unparalled in accuracy for pressure dependence.

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References

[1], [2]
Attributes
Tmax Maximum temperature (K) at which the current method can calculate the property.
Tmin Minimum temperature (K) at which the current method can calculate the property.

Methods

calculate(T, method) Method to calculate a property with a specified

method, with no validity checking or error handling.
calculate_P(T, P, method) Method to calculate pressure-dependent gas molar
volume at temperature T and pressure P with a given
method.
test_method_validity(T, method) Method to test the validity of a specified method for
a given temperature.
test_method_validity_P(T, P, method) Method to check the validity of a pressure and tem-
perature dependent gas molar volume method.

property Tmax
Maximum temperature (K) at which the current method can calculate the property.
property Tmin
Minimum temperature (K) at which the current method can calculate the property.
calculate(T, method)
Method to calculate a property with a specified method, with no validity checking or error handling. Demo
function for testing only; must be implemented according to the methods available for each individual
method. Include the interpolation call here.
Parameters
T [float] Temperature at which to calculate the property, [K]
method [str] Method name to use
Returns
prop [float] Calculated property, [units]
calculate_P(T, P, method)
Method to calculate pressure-dependent gas molar volume at temperature T and pressure P with a given
method.
This method has no exception handling; see TP_dependent_property for that.
Parameters
T [float] Temperature at which to calculate molar volume, [K]
P [float] Pressure at which to calculate molar volume, [K]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the gas at T and P, [m^3/mol]

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name = 'Gas molar volume'

property_max = 10000000000.0
Maximum valid value of gas molar volume. Set roughly at an ideal gas at 1 Pa and 2 billion K.
property_min = 0
Mimimum valid value of gas molar volume. It should normally be well above this.
ranked_methods = []
Default rankings of the low-pressure methods.
ranked_methods_P = ['IDEAL', 'COOLPROP', 'EOS', 'TSONOPOULOS_EXTENDED',
'TSONOPOULOS', 'ABBOTT', 'PITZER_CURL', 'CRC_VIRIAL']
Default rankings of the pressure-dependent methods.
test_method_validity(T, method)
Method to test the validity of a specified method for a given temperature. Demo function for testing only;
must be implemented according to the methods available for each individual method. Include the interpo-
lation check here.
Parameters
T [float] Temperature at which to determine the validity of the method, [K]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
test_method_validity_P(T, P, method)
Method to check the validity of a pressure and temperature dependent gas molar volume method. For the
four CSP methods that calculate second virial coefficient, the method is considered valid for all temperatures
and pressures, with validity checking based on the result only. For CRC_VIRIAL, there is no limit but
there should be one; at some conditions, a negative volume will result! For COOLPROP, the fluid must
be both a gas at the given conditions and under the maximum pressure of the fluid’s EOS.
For the equation of state PR, the determined phase must be a gas. For IDEAL, there are no limits.
For tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is
set; if it is, the extrapolation is considered valid for all temperatures and pressures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
P [float] Pressure at which to test the method, [Pa]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'm^3/mol'
thermo.volume.volume_gas_methods = ['COOLPROP', 'EOS', 'CRC_VIRIAL',
'TSONOPOULOS_EXTENDED', 'TSONOPOULOS', 'ABBOTT', 'PITZER_CURL', 'IDEAL']
Holds all methods available for the VolumeGas class, for use in iterating over them.

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7.34.3 Pure Solid Volume

class thermo.volume.VolumeSolid(CASRN='', MW=None, Tt=None, Vml_Tt=None, extrapolation='linear',

**kwargs)
Bases: thermo.utils.t_dependent_property.TDependentProperty
Class for dealing with solid molar volume as a function of temperature. Consists of one constant value source,
and one simple estimator based on liquid molar volume.
Parameters
CASRN [str, optional] CAS number
MW [float, optional] Molecular weight, [g/mol]
Tt [float, optional] Triple temperature
Vml_Tt [float, optional] Liquid molar volume at the triple point
load_data [bool, optional] If False, do not load property coefficients from data sources in files
[-]
extrapolation [str or None] None to not extrapolate; see TDependentProperty for a full list
of all options, [-]
method [str or None, optional] If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the provided inputs, [-]
See also:

chemicals.volume.Goodman

Notes

A string holding each method’s name is assigned to the following variables in this module, intended as the most
convenient way to refer to a method. To iterate over all methods, use the list stored in volume_solid_methods.
CRC_INORG_S: Constant values in [1], for 1872 chemicals.
GOODMAN: Simple method using the liquid molar volume. Good up to 0.3*Tt. See Goodman for details.

References

[1]

Methods

calculate(T, method) Method to calculate the molar volume of a solid at

tempearture T with a given method.
test_method_validity(T, method) Method to check the validity of a method.

calculate(T, method)
Method to calculate the molar volume of a solid at tempearture T with a given method.
This method has no exception handling; see T_dependent_property for that.
Parameters

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T [float] Temperature at which to calculate molar volume, [K]

method [str] Name of the method to use
Returns
Vms [float] Molar volume of the solid at T, [m^3/mol]
name = 'Solid molar volume'
property_max = 0.002
Maximum value of Heat capacity; arbitrarily set to 0.002, as the largest in the data is 0.00136.
property_min = 0.0
Molar volume cannot be under 0.
ranked_methods = ['CRC_INORG_S', 'GOODMAN']
Default rankings of the available methods.
test_method_validity(T, method)
Method to check the validity of a method. Follows the given ranges for all coefficient-based methods. For
tabular data, extrapolation outside of the range is used if tabular_extrapolation_permitted is set; if
it is, the extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate prediction simply because this method
considers the method valid.
Parameters
T [float] Temperature at which to test the method, [K]
method [str] Name of the method to test
Returns
validity [bool] Whether or not a method is valid
units = 'm^3/mol'
thermo.volume.volume_solid_methods = ['GOODMAN', 'CRC_INORG_S']
Holds all methods available for the VolumeSolid class, for use in iterating over them.

7.34.4 Mixture Liquid Volume

class thermo.volume.VolumeLiquidMixture(MWs=[], Tcs=[], Pcs=[], Vcs=[], Zcs=[], omegas=[],

CASs=[], VolumeLiquids=[], **kwargs)
Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the molar volume of a liquid mixture as a function of temperature, pressure, and compo-
sition. Consists of one electrolyte-specific method, four corresponding states methods which do not use pure-
component volumes, and one mole-weighted averaging method.
Prefered method is LINEAR, or LALIBERTE if the mixture is aqueous and has electrolytes.
Parameters
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
Tcs [list[float], optional] Critical temperatures of all species in the mixture, [K]
Pcs [list[float], optional] Critical pressures of all species in the mixture, [Pa]
Vcs [list[float], optional] Critical molar volumes of all species in the mixture, [m^3/mol]
Zcs [list[float], optional] Critical compressibility factors of all species in the mixture, [Pa]

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omegas [list[float], optional] Accentric factors of all species in the mixture, [-]
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
VolumeLiquids [list[VolumeLiquid], optional] VolumeLiquid objects created for all species in
the mixture, [-]
correct_pressure_pure [bool, optional] Whether to try to use the better pressure-corrected pure
component models or to use only the T-only dependent pure species models, [-]

Notes

To iterate over all methods, use the list stored in volume_liquid_mixture_methods.

LALIBERTE: Aqueous electrolyte model equation with coefficients; see thermo.electrochem.
Laliberte_density for more details.
COSTALD_MIXTURE: CSP method described in COSTALD_mixture.
COSTALD_MIXTURE_FIT: CSP method described in COSTALD_mixture, with two mixture composition
independent fit coefficients, Vc and omega.
RACKETT: CSP method described in Rackett_mixture.
RACKETT_PARAMETERS: CSP method described in Rackett_mixture, but with a mixture independent
fit coefficient for compressibility factor for each species.
LINEAR: Linear mole fraction mixing rule described in mixing_simple; also known as Amgat’s law.

References

[1]

Methods

calculate(T, P, zs, ws, method) Method to calculate molar volume of a liquid mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate molar volume of a liquid mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]

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zs [list[float]] Mole fractions of all species in the mixture, [-]

ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the liquid mixture at the given conditions, [m^3/mol]
name = 'Liquid volume'
property_max = 0.002
Maximum valid value of liquid molar volume. Generous limit.
property_min = 0
Mimimum valid value of liquid molar volume. It should normally occur at the triple point, and be well
above this.
ranked_methods = ['LALIBERTE', 'LINEAR', 'COSTALD_MIXTURE_FIT',
'RACKETT_PARAMETERS', 'COSTALD_MIXTURE', 'RACKETT']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'm^3/mol'
thermo.volume.volume_liquid_mixture_methods = ['LALIBERTE', 'LINEAR',
'COSTALD_MIXTURE_FIT', 'RACKETT_PARAMETERS', <function COSTALD>, 'RACKETT']
Holds all low-pressure methods available for the VolumeLiquidMixture class, for use in iterating over them.

7.34.5 Mixture Gas Volume

class thermo.volume.VolumeGasMixture(eos=None, CASs=[], VolumeGases=[], MWs=[], **kwargs)

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the molar volume of a gas mixture as a function of temperature, pressure, and composition.
Consists of an equation of state, the ideal gas law, and one mole-weighted averaging method.
Prefered method is EOS, or IDEAL if critical properties of components are unavailable.
Parameters
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
VolumeGases [list[VolumeGas], optional] VolumeGas objects created for all species in the mix-
ture, [-]

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eos [container[EOS Object], optional] Equation of state mixture object, [-]

MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]
See also:

chemicals.volume.ideal_gas
thermo.eos_mix

Notes

To iterate over all methods, use the list stored in volume_gas_mixture_methods.

EOS: Equation of state mixture object; see thermo.eos_mix for more details.
LINEAR: Linear mole fraction mixing rule described in mixing_simple; more correct than the ideal gas law.
IDEAL: The ideal gas law.

References

[1]

Methods

calculate(T, P, zs, ws, method) Method to calculate molar volume of a gas mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate molar volume of a gas mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the gas mixture at the given conditions, [m^3/mol]

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name = 'Gas volume'

property_max = 10000000000.0
Maximum valid value of gas molar volume. Set roughly at an ideal gas at 1 Pa and 2 billion K.
property_min = 0.0
Mimimum valid value of gas molar volume. It should normally be well above this.
ranked_methods = ['EOS', 'LINEAR', 'IDEAL', 'LINEAR_MISSING_IDEAL']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'm^3/mol'
thermo.volume.volume_gas_mixture_methods = ['EOS', 'LINEAR', 'IDEAL']
Holds all methods available for the VolumeGasMixture class, for use in iterating over them.

7.34.6 Mixture Solid Volume

class thermo.volume.VolumeSolidMixture(CASs=[], VolumeSolids=[], MWs=[], **kwargs)

Bases: thermo.utils.mixture_property.MixtureProperty
Class for dealing with the molar volume of a solid mixture as a function of temperature, pressure, and composi-
tion. Consists of only mole-weighted averaging.
Parameters
CASs [list[str], optional] The CAS numbers of all species in the mixture, [-]
VolumeSolids [list[VolumeSolid], optional] VolumeSolid objects created for all species in the
mixture, [-]
MWs [list[float], optional] Molecular weights of all species in the mixture, [g/mol]

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Notes

To iterate over all methods, use the list stored in volume_solid_mixture_methods.

LINEAR: Linear mole fraction mixing rule described in mixing_simple.

Methods

calculate(T, P, zs, ws, method) Method to calculate molar volume of a solid mixture
at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
test_method_validity(T, P, zs, ws, method) Method to test the validity of a specified method for
the given conditions.

Tmax
Maximum temperature at which no method can calculate the property above.
Tmin
Minimum temperature at which no method can calculate the property under.
calculate(T, P, zs, ws, method)
Method to calculate molar volume of a solid mixture at temperature T, pressure P, mole fractions zs and
weight fractions ws with a given method.
This method has no exception handling; see mixture_property for that.
Parameters
T [float] Temperature at which to calculate the property, [K]
P [float] Pressure at which to calculate the property, [Pa]
zs [list[float]] Mole fractions of all species in the mixture, [-]
ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Name of the method to use
Returns
Vm [float] Molar volume of the solid mixture at the given conditions, [m^3/mol]
name = 'Solid molar volume'
property_max = 0.002
Maximum value of Heat capacity; arbitrarily set to 0.002, as the largest in the data is 0.00136.
property_min = 0
Molar volume cannot be under 0.
ranked_methods = ['LINEAR']
test_method_validity(T, P, zs, ws, method)
Method to test the validity of a specified method for the given conditions. No methods have implemented
checks or strict ranges of validity.
Parameters
T [float] Temperature at which to check method validity, [K]
P [float] Pressure at which to check method validity, [Pa]

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zs [list[float]] Mole fractions of all species in the mixture, [-]

ws [list[float]] Weight fractions of all species in the mixture, [-]
method [str] Method name to use
Returns
validity [bool] Whether or not a specifid method is valid
units = 'm^3/mol'
thermo.volume.volume_solid_mixture_methods = ['LINEAR']
Holds all methods available for the VolumeSolidMixture class, for use in iterating over them.

7.35 Wilson Gibbs Excess Model (thermo.wilson)

This module contains a class Wilson for performing activity coefficient calculations with the Wilson model. An older,
functional calculation for activity coefficients only is also present, Wilson_gammas.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• Wilson Class
• Wilson Functional Calculations
• Wilson Regression Calculations

7.35.1 Wilson Class

class thermo.wilson.Wilson(T, xs, lambda_coeffs=None, ABCDEF=None, lambda_as=None,

lambda_bs=None, lambda_cs=None, lambda_ds=None, lambda_es=None,
lambda_fs=None)
Bases: thermo.activity.GibbsExcess
Class for representing an a liquid with excess gibbs energy represented by the Wilson equation. This model is
capable of representing most nonideal liquids for vapor-liquid equilibria, but is not recommended for liquid-liquid
equilibria.
The two basic equations are as follows; all other properties are derived from these.
⎛ ⎞
∑︁ ∑︁
𝑔 𝐸 = −𝑅𝑇 𝑥𝑖 ln ⎝ 𝑥𝑗 𝜆𝑖,𝑗 ⎠
𝑖 𝑗

[︂ ]︂
𝑏𝑖𝑗 𝑒𝑖𝑗 2
Λ𝑖𝑗 = exp 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + 𝑓𝑖𝑗 𝑇
𝑇 𝑇
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
lambda_coeffs [list[list[list[float]]], optional] Wilson parameters, indexed by [i][j] and then each
value is a 6 element list with parameters (a, b, c, d, e, f ); either lambda_coeffs or the lambda
parameters are required, [various]

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ABCDEF [tuple(list[list[float]], 6), optional] The lamba parameters can be provided as a tuple,
[various]
lambda_as [list[list[float]], optional] a parameters used in calculating Wilson.lambdas, [-]
lambda_bs [list[list[float]], optional] b parameters used in calculating Wilson.lambdas, [K]
lambda_cs [list[list[float]], optional] c parameters used in calculating Wilson.lambdas, [-]
lambda_ds [list[list[float]], optional] d paraemeters used in calculating Wilson.lambdas,
[1/K]
lambda_es [list[list[float]], optional] e parameters used in calculating Wilson.lambdas, [K^2]
lambda_fs [list[list[float]], optional] f parameters used in calculating Wilson.lambdas,
[1/K^2]

Notes

In addition to the methods presented here, the methods of its base class thermo.activity.GibbsExcess are
available as well.

Warning: If parameters are ommited for all interactions, this model reverts to thermo.activity.
IdealSolution. In large systems it is common to only regress parameters for the most important compo-
nents; set lambda parameters for other components to 0 to “ignore” them and treat them as ideal components.

This class works with python lists, numpy arrays, and can be accelerated with Numba or PyPy quite effectively.

References

[1], [2], [3]

Examples

Example 1
This object-oriented class provides access to many more thermodynamic properties than Wilson_gammas, but
it can also be used like that function. In the following example, gammas are calculated with both functions. The
lambdas cannot be specified in this class; but fixed values can be converted with the log function so that fixed
values will be obtained.

>>> Wilson_gammas([0.252, 0.748], [[1, 0.154], [0.888, 1]])

[1.881492608717, 1.165577493112]
>>> GE = Wilson(T=300.0, xs=[0.252, 0.748], lambda_as=[[0, log(0.154)], [log(0.888),
˓→ 0]])

>>> GE.gammas()
[1.881492608717, 1.165577493112]

We can check that the same lambda values were computed as well, and that there is no temperature dependency:

>>> GE.lambdas()
[[1.0, 0.154], [0.888, 1.0]]
>>> GE.dlambdas_dT()
[[0.0, 0.0], [0.0, 0.0]]

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In this case, there is no temperature dependency in the Wilson model as the lambda values are fixed, so the excess
enthalpy is always zero. Other properties are not always zero.

>>> GE.HE(), GE.CpE()

(0.0, 0.0)
>>> GE.GE(), GE.SE(), GE.dGE_dT()
(683.165839398, -2.277219464, 2.2772194646)

Example 2
ChemSep is a (partially) free program for modeling distillation. Besides being a wonderful program, it also
ships with a permissive license several sets of binary interaction parameters. The Wilson parameters in it can be
accessed from Thermo as follows. In the following case, we compute activity coefficients of the ethanol-water
system at mole fractions of [.252, 0.748].

>>> from thermo.interaction_parameters import IPDB

>>> CAS1, CAS2 = '64-17-5', '7732-18-5'
>>> lambda_as = IPDB.get_ip_asymmetric_matrix(name='ChemSep Wilson', CASs=[CAS1,␣
˓→CAS2], ip='aij')

>>> lambda_bs = IPDB.get_ip_asymmetric_matrix(name='ChemSep Wilson', CASs=[CAS1,␣

˓→CAS2], ip='bij')

>>> GE = Wilson(T=273.15+70, xs=[.252, .748], lambda_as=lambda_as, lambda_bs=lambda_

˓→bs)

>>> GE.gammas()
[1.95733110, 1.1600677]

In ChemSep, the form of the Wilson lambda equation is

(︂ )︂
𝑉𝑗 −𝐴𝑖𝑗
Λ𝑖𝑗 = exp
𝑉𝑖 𝑅𝑇
The parameters were converted to the form used by Thermo as follows:
(︂ )︂
𝑉𝑗
𝑎𝑖𝑗 = log
𝑉𝑖
−𝐴𝑖𝑗 −𝐴𝑖𝑗
𝑏𝑖𝑗 = =
𝑅 1.9872042586408316
This system was chosen because there is also a sample problem for the same components from the
DDBST which can be found here: http://chemthermo.ddbst.com/Problems_Solutions/Mathcad_Files/P05.01a%
20VLE%20Behavior%20of%20Ethanol%20-%20Water%20Using%20Wilson.xps
In that example, with different data sets and parameters, they obtain at the same conditions activity coefficients
of [1.881, 1.165]. Different sources of parameters for the same system will generally have similar behavior if
regressed in the same temperature range. As higher order lambda parameters are added, models become more
likely to behave differently. It is recommended in [3] to regress the minimum number of parameters required.
Example 3
The DDBST has published some sample problems which are fun to work with. Because the DDBST uses a
different equation form for the coefficients than this model implements, we must initialize the Wilson object
with a different method.

>>> T = 331.42
>>> N = 3
>>> Vs_ddbst = [74.04, 80.67, 40.73]
>>> as_ddbst = [[0, 375.2835, 31.1208], [-1722.58, 0, -1140.79], [747.217, 3596.17,␣
˓→0.0]]

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(continued from previous page)

>>> bs_ddbst = [[0, -3.78434, -0.67704], [6.405502, 0, 2.59359], [-0.256645, -6.
˓→2234, 0]]

>>> cs_ddbst = [[0.0, 7.91073e-3, 8.68371e-4], [-7.47788e-3, 0.0, 3.1e-5], [-1.

˓→24796e-3, 3e-5, 0.0]]

>>> dis = eis = fis = [[0.0]*N for _ in range(N)]

>>> params = Wilson.from_DDBST_as_matrix(Vs=Vs_ddbst, ais=as_ddbst, bis=bs_ddbst,␣
˓→cis=cs_ddbst, dis=dis, eis=eis, fis=fis, unit_conversion=False)

>>> xs = [0.229, 0.175, 0.596]

>>> GE = Wilson(T=T, xs=xs, lambda_as=params[0], lambda_bs=params[1], lambda_
˓→cs=params[2], lambda_ds=params[3], lambda_es=params[4], lambda_fs=params[5])

>>> GE
Wilson(T=331.42, xs=[0.229, 0.175, 0.596], lambda_as=[[0.0, 3.870101271243586, 0.
˓→07939943395502425], [-6.491263271243587, 0.0, -3.276991837288562], [0.

˓→8542855660449756, 6.906801837288562, 0.0]], lambda_bs=[[0.0, -375.2835, -31.1208],

˓→ [1722.58, 0.0, 1140.79], [-747.217, -3596.17, -0.0]], lambda_ds=[[-0.0, -0.

˓→00791073, -0.000868371], [0.00747788, -0.0, -3.1e-05], [0.00124796, -3e-05, -0.

˓→0]])

>>> GE.GE(), GE.dGE_dT(), GE.d2GE_dT2()

(480.26392663, 4.35596276623, -0.02913038452501)
>>> GE.HE(), GE.SE(), GE.dHE_dT(), GE.dSE_dT()
(-963.389253354, -4.3559627662, 9.6543920392, 0.029130384525)
>>> GE.gammas()
[1.2233934334, 1.100945902470, 1.205289928117]

The solution given by the DDBST has the same values [1.223, 1.101, 1.205], and can be found here:
http://chemthermo.ddbst.com/Problems_Solutions/Mathcad_Files/05.09%20Compare%20Experimental%
20VLE%20to%20Wilson%20Equation%20Results.xps
Example 4
A simple example is given in [1]; other textbooks sample problems are normally in the same form as this - with
only volumes and the a term specified. The system is 2-propanol/water at 353.15 K, and the mole fraction of
2-propanol is 0.25.

>>> T = 353.15
>>> N = 2
>>> Vs = [76.92, 18.07] # cm^3/mol
>>> ais = [[0.0, 437.98],[1238.0, 0.0]] # cal/mol
>>> bis = cis = dis = eis = fis = [[0.0]*N for _ in range(N)]
>>> params = Wilson.from_DDBST_as_matrix(Vs=Vs, ais=ais, bis=bis, cis=cis, dis=dis,␣
˓→eis=eis, fis=fis, unit_conversion=True)

>>> xs = [0.25, 0.75]

>>> GE = Wilson(T=T, xs=xs, lambda_as=params[0], lambda_bs=params[1], lambda_
˓→cs=params[2], lambda_ds=params[3], lambda_es=params[4], lambda_fs=params[5])

>>> GE.gammas()
[2.124064516, 1.1903745834]

The activity coefficients given in [1] are [2.1244, 1.1904]; matching ( with a slight deviation from their use of
1.987 as a gas constant).
Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

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model_id [int] Unique identifier for the Wilson activity model, [-]

Methods

GE() Calculate and return the excess Gibbs energy of a liq-

uid phase represented with the Wilson model.
d2GE_dT2() Calculate and return the second temperature deriva-
tive of excess Gibbs energy of a liquid phase using
the Wilson activity coefficient model.
d2GE_dTdxs() Calculate and return the temperature derivative of
mole fraction derivatives of excess Gibbs energy of
a liquid represented by the Wilson model.
d2GE_dxixjs() Calculate and return the second mole fraction deriva-
tives of excess Gibbs energy for the Wilson model.
d2lambdas_dT2() Calculate and return the second temperature deriva-
tive of the lambda termsfor the Wilson model at the
system temperature.
d3GE_dT3() Calculate and return the third temperature derivative
of excess Gibbs energy of a liquid phase using the
Wilson activity coefficient model.
d3GE_dxixjxks() Calculate and return the third mole fraction deriva-
tives of excess Gibbs energy using the Wilson model.
d3lambdas_dT3() Calculate and return the third temperature derivative
of the lambda terms for the Wilson model at the sys-
tem temperature.
dGE_dT() Calculate and return the temperature derivative of ex-
cess Gibbs energy of a liquid phase represented by the
Wilson model.
dGE_dxs() Calculate and return the mole fraction derivatives of
excess Gibbs energy for the Wilson model.
dlambdas_dT() Calculate and return the temperature derivative of the
lambda terms for the Wilson model at the system
temperature.
from_DDBST(Vi, Vj, a, b, c[, d, e, f, ...]) Converts parameters for the wilson equation in the
DDBST to the basis used in this implementation.
from_DDBST_as_matrix(Vs[, ais, bis, cis, ...]) Converts parameters for the wilson equation in the
DDBST to the basis used in this implementation.
lambdas() Calculate and return the lambda terms for the Wilson
model for at system temperature.
to_T_xs(T, xs) Method to construct a new Wilson instance at tem-
perature T, and mole fractions xs with the same pa-
rameters as the existing object.

GE()
Calculate and return the excess Gibbs energy of a liquid phase represented with the Wilson model.
⎛ ⎞
∑︁ ∑︁
𝑔 𝐸 = −𝑅𝑇 𝑥𝑖 ln ⎝ 𝑥𝑗 𝜆𝑖,𝑗 ⎠
𝑖 𝑗

Returns
GE [float] Excess Gibbs energy of an ideal liquid, [J/mol]

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d2GE_dT2()
Calculate and return the second temperature derivative of excess Gibbs energy of a liquid phase using the
Wilson activity coefficient model.
⎡ ⎛ ∑︀ ⎞ )︃⎤
𝜕 2 Λ𝑖𝑗 𝜕Λ𝑖𝑗 2 𝜕Λ𝑖𝑗
∑︀ (︃ ∑︀
2 𝐸 𝑥 (𝑥 ) 𝑥 ( 𝑥 ) 𝑥 𝑥
𝜕 𝐺 ⎝ 𝑖 ∑︀𝑗 𝑗 𝜕𝑇 2 − 𝑖 ∑︀ 𝑗 𝑗 𝜕𝑇 ⎠ + 2 𝑖 𝑗 𝜕𝑇
∑︀ 𝑗
∑︁ ∑︁
= −𝑅 ⎣𝑇 ⎦
𝜕𝑇 2 𝑖 𝑗 𝑥 𝑗 Λ 𝑖𝑗 ( 𝑗 𝑥 𝑗 Λ𝑖𝑗 )2
𝑖 𝑗 𝑥 𝑗 Λ𝑖𝑗

Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy, [J/(mol*K^2)]
d2GE_dTdxs()
Calculate and return the temperature derivative of mole fraction derivatives of excess Gibbs energy of a
liquid represented by the Wilson model.
𝜕Λ
[︃ (︃ (︃ )︃ ∑︀ )︃ (︃ )︃ ]︃
𝑥𝑖 𝜕𝑛 𝜕Λ𝑘𝑖
∑︀
𝜕 2 𝐺𝐸 ∑︁
𝜕𝑇
𝑖𝑘 𝑥𝑖 Λ𝑖𝑘 ( 𝑗 𝑥𝑗 𝜕𝑇𝑖𝑗 ) 𝑖 𝑥𝑖 𝜕𝑇
∑︁ ∑︁ 𝑥𝑖 Λ𝑖𝑘
= −𝑅 𝑇 ∑︀ − + ∑︀ + ln 𝑥𝑖 Λ𝑘𝑖 + ∑︀
𝜕𝑥𝑘 𝜕𝑇 𝑖 𝑗 𝑥𝑗 Λ𝑖𝑗 (𝜕𝑗 𝑥𝑗 Λ𝑖𝑗 )2 𝑗 𝑥𝑗 Λ𝑘𝑗 𝑖 𝑖 𝑗 𝑥𝑗 Λ𝑖𝑗

Returns
d2GE_dTdxs [list[float]] Temperature derivative of mole fraction derivatives of excess
Gibbs energy, [J/mol/K]
d2GE_dxixjs()
Calculate and return the second mole fraction derivatives of excess Gibbs energy for the Wilson model.
(︃ )︃
𝜕 2 𝐺𝐸 ∑︁ 𝑥𝑖 Λ𝑖𝑘 Λ𝑖𝑚 Λ𝑘𝑚 Λ𝑚𝑘
= 𝑅𝑇 ∑︀ 2
− ∑︀ − ∑︀
𝜕𝑥𝑘 𝜕𝑥𝑚 𝑖
( 𝑗 𝑥𝑗 Λ 𝑖𝑗 ) 𝑗 𝑥 𝑗 Λ𝑘𝑗 𝑗 𝑥𝑗 Λ𝑚𝑗

Returns
d2GE_dxixjs [list[list[float]]] Second mole fraction derivatives of excess Gibbs energy,
[J/mol]
d2lambdas_dT2()
Calculate and return the second temperature derivative of the lambda termsfor the Wilson model at the
system temperature.
(︃ )︂2 )︃
𝜕 2 Λ𝑖𝑗
(︂
𝑐𝑖𝑗 𝑏𝑖𝑗 2𝑒𝑖𝑗 𝑐𝑖𝑗 2𝑏𝑖𝑗 6𝑒𝑖𝑗 𝑏 𝑒
𝑇 2 𝑓𝑖𝑗 +𝑇 𝑑𝑖𝑗 +𝑎𝑖𝑗 +𝑐𝑖𝑗 ln (𝑇 )+ 𝑇𝑖𝑗 + 𝑇𝑖𝑗
= 2𝑓 𝑖𝑗 + 2𝑇 𝑓𝑖𝑗 + 𝑑 𝑖𝑗 + − − − + + 𝑒 2
𝜕2𝑇 𝑇 𝑇2 𝑇3 𝑇2 𝑇3 𝑇4

Returns
d2lambdas_dT2 [list[list[float]]] Second temperature deriavtives of Lambda terms, asym-
metric matrix, [1/K^2]

Notes

These Lambda ij values (and the coefficients) are NOT symmetric.

d3GE_dT3()
Calculate and return the third temperature derivative of excess Gibbs energy of a liquid phase using the
Wilson activity coefficient model.
2
⎡ ⎛ ∑︀ ⎞ ⎛
𝜕2Λ 3
𝜕Λ
𝑥𝑖 𝑗 (𝑥𝑗 𝜕𝑇 2𝑖𝑗 ) 𝑥𝑖 ( 𝑗 𝑥𝑗 𝜕𝑇𝑖𝑗 )2 ∑︁ 𝑥𝑖 ( 𝑗 𝑥𝑗 𝜕𝜕𝑇Λ3𝑖𝑗 ) 3𝑥𝑖 ( 𝑗 𝑥𝑗 𝜕Λ 𝜕Λ𝑖𝑗
∑︀ ∑︀ ∑︀ 𝑖𝑗
∑︀
𝜕 3 𝐺𝐸 𝜕𝑇 2 )( 𝑗 𝑥𝑗 𝜕𝑇 )
= −𝑅 3 ⎣ ⎝ ∑︀ − ∑︀ ⎠ +𝑇 ⎝ ∑︀ − ∑︀ +
𝜕𝑇 3 𝑗 𝑥𝑗 Λ𝑖𝑗 ( 𝑗 𝑥𝑗 Λ𝑖𝑗 )2 𝑖 𝑗 𝑥𝑗 Λ𝑖𝑗 ( 𝑗 𝑥𝑗 Λ𝑖𝑗 )2

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Returns
d3GE_dT3 [float] Third temperature derivative of excess Gibbs energy, [J/(mol*K^3)]
d3GE_dxixjxks()
Calculate and return the third mole fraction derivatives of excess Gibbs energy using the Wilson model.
[︃ ]︃
𝜕 3 𝐺𝐸 ∑︁ (︂ 2𝑥𝑖 Λ𝑖𝑘 Λ𝑖𝑚 Λ𝑖𝑛 )︂ Λ𝑘𝑚 Λ𝑘𝑛 Λ𝑚𝑘 Λ𝑚𝑛 Λ𝑛𝑘 Λ𝑛𝑚
= −𝑅𝑇 ∑︀ − ∑︀ − ∑︀ − ∑︀
𝜕𝑥𝑘 𝜕𝑥𝑚 𝜕𝑥𝑛 𝑖
( 𝑥𝑗 Λ𝑖𝑗 )3 ( 𝑗 𝑥𝑗 Λ𝑘𝑗 )2 ( 𝑗 𝑥𝑗 Λ𝑚𝑗 )2 ( 𝑗 𝑥𝑗 Λ𝑛𝑗 )2

Returns
d3GE_dxixjxks [list[list[list[float]]]] Third mole fraction derivatives of excess Gibbs en-
ergy, [J/mol]
d3lambdas_dT3()
Calculate and return the third temperature derivative of the lambda terms for the Wilson model at the system
temperature.
⎛
)︂3
𝜕 3 Λ𝑖𝑗
(︂ )︂ (︂ )︂ (︂
= ⎝3 2𝑓𝑖𝑗 − 𝑐𝑖𝑗 + 2𝑏𝑖𝑗 + 6𝑒𝑖𝑗 2𝑇 𝑓𝑖𝑗 + 𝑑𝑖𝑗 +
𝑐𝑖𝑗
−
𝑏𝑖𝑗
−
2𝑒𝑖𝑗
+ 2𝑇 𝑓𝑖𝑗 + 𝑑 𝑖𝑗 +
𝑐𝑖𝑗
−
𝑏𝑖𝑗
−
2𝑒𝑖𝑗
−
𝜕3𝑇 𝑇2 𝑇3 𝑇4 𝑇 𝑇2 𝑇3 𝑇 𝑇2 𝑇3

Returns
d3lambdas_dT3 [list[list[float]]] Third temperature deriavtives of Lambda terms, asymmet-
ric matrix, [1/K^3]

Notes

These Lambda ij values (and the coefficients) are NOT symmetric.

dGE_dT()
Calculate and return the temperature derivative of excess Gibbs energy of a liquid phase represented by the
Wilson model.
⎛ ⎞
∑︁ 𝑥𝑖 𝑗 𝑥𝑗 Λ𝜕𝑇𝑖𝑗
∑︀
𝜕𝐺𝐸 ∑︁ ∑︁
= −𝑅 𝑥𝑖 ln ⎝ 𝑥𝑖 Λ𝑖𝑗 − 𝑅𝑇
⎠ ∑︀
𝜕𝑇 𝑖 𝑗 𝑖 𝑗 𝑥𝑗 Λ𝑖𝑗

Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy of a liquid phase repre-
sented by the Wilson model, [J/(mol*K)]
dGE_dxs()
Calculate and return the mole fraction derivatives of excess Gibbs energy for the Wilson model.
⎡ ⎛ ⎞⎤
𝐸
𝜕𝐺 𝑥Λ
∑︀ 𝑖 𝑖𝑘 + ln ⎝
∑︁ ∑︁
= −𝑅𝑇 ⎣ 𝑥𝑗 Λ𝑘𝑗 ⎠⎦
𝜕𝑥𝑘 𝑖 𝑗 Λ𝑖𝑗 𝑥𝑗 𝑗

Returns
dGE_dxs [list[float]] Mole fraction derivatives of excess Gibbs energy, [J/mol]
dlambdas_dT()
Calculate and return the temperature derivative of the lambda terms for the Wilson model at the system
temperature.
(︂ )︂
𝜕Λ𝑖𝑗 𝑐𝑖𝑗 𝑏𝑖𝑗 2𝑒𝑖𝑗 2 𝑏𝑖𝑗 𝑒𝑖𝑗
= 2𝑇 ℎ𝑖𝑗 + 𝑑𝑖𝑗 + − 2 − 3 𝑒𝑇 ℎ𝑖𝑗 +𝑇 𝑑𝑖𝑗 +𝑎𝑖𝑗 +𝑐𝑖𝑗 ln (𝑇 )+ 𝑇 + 𝑇 2
𝜕𝑇 𝑇 𝑇 𝑇

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Returns
dlambdas_dT [list[list[float]]] Temperature deriavtives of Lambda terms, asymmetric ma-
trix [1/K]

Notes

These Lambda ij values (and the coefficients) are NOT symmetric.

static from_DDBST(Vi, Vj, a, b, c, d=0.0, e=0.0, f=0.0, unit_conversion=True)
Converts parameters for the wilson equation in the DDBST to the basis used in this implementation.
(︂ )︂
𝑉𝑗 −∆𝜆𝑖𝑗
Λ𝑖𝑗 = exp
𝑉𝑖 𝑅𝑇

∆𝜆𝑖𝑗 = 𝑎𝑖𝑗 + 𝑏𝑖𝑗 𝑇 + 𝑐𝑇 2 + 𝑑𝑖𝑗 𝑇 ln 𝑇 + 𝑒𝑖𝑗 𝑇 3 + 𝑓𝑖𝑗 /𝑇

Parameters
Vi [float] Molar volume of component i; needs only to be in the same units as Vj, [cm^3/mol]
Vj [float] Molar volume of component j; needs only to be in the same units as Vi, [cm^3/mol]
a [float] a parameter in DDBST form, [K]
b [float] b parameter in DDBST form, [-]
c [float] c parameter in DDBST form, [1/K]
d [float, optional] d parameter in DDBST form, [-]
e [float, optional] e parameter in DDBST form, [1/K^2]
f [float, optional] f parameter in DDBST form, [K^2]
unit_conversion [bool] If True, the input coefficients are in units of cal/K/mol, and a R gas
constant of 1.9872042. . . is used for the conversion; the DDBST uses this generally, [-]
Returns
a [float] a parameter in Wilson form, [-]
b [float] b parameter in Wilson form, [K]
c [float] c parameter in Wilson form, [-]
d [float] d parameter in Wilson form, [1/K]
e [float] e parameter in Wilson form, [K^2]
f [float] f parameter in Wilson form, [1/K^2]

Notes

The units show how the different variables are related to each other.

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Examples

>>> Wilson.from_DDBST(Vi=74.04, Vj=80.67, a=375.2835, b=-3.78434, c=0.00791073,␣

˓→d=0.0, e=0.0, f=0.0, unit_conversion=False)

(3.8701012712, -375.2835, -0.0, -0.00791073, -0.0, -0.0)

static from_DDBST_as_matrix(Vs, ais=None, bis=None, cis=None, dis=None, eis=None, fis=None,

unit_conversion=True)
Converts parameters for the wilson equation in the DDBST to the basis used in this implementation. Matrix
wrapper around Wilson.from_DDBST.
Parameters
Vs [list[float]] Molar volume of component; needs only to be in consistent units, [cm^3/mol]
ais [list[list[float]]] a parameters in DDBST form, [K]
bis [list[list[float]]] b parameters in DDBST form, [-]
cis [list[list[float]]] c parameters in DDBST form, [1/K]
dis [list[list[float]], optional] d parameters in DDBST form, [-]
eis [list[list[float]], optional] e parameters in DDBST form, [1/K^2]
fis [list[list[float]], optional] f parameters in DDBST form, [K^2]
unit_conversion [bool] If True, the input coefficients are in units of cal/K/mol, and a R gas
constant of 1.9872042. . . is used for the conversion; the DDBST uses this generally, [-]
Returns
a [list[list[float]]] a parameters in Wilson form, [-]
b [list[list[float]]] b parameters in Wilson form, [K]
c [list[list[float]]] c parameters in Wilson form, [-]
d [list[list[float]]] d paraemeters in Wilson form, [1/K]
e [list[list[float]]] e parameters in Wilson form, [K^2]
f [list[list[float]]] f parameters in Wilson form, [1/K^2]
lambdas()
Calculate and return the lambda terms for the Wilson model for at system temperature.
[︂ ]︂
𝑏𝑖𝑗 𝑒𝑖𝑗
Λ𝑖𝑗 = exp 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + 𝑓𝑖𝑗 𝑇 2
𝑇 𝑇

Returns
lambdas [list[list[float]]] Lambda terms, asymmetric matrix [-]

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Notes

These Lambda ij values (and the coefficients) are NOT symmetric.

to_T_xs(T, xs)
Method to construct a new Wilson instance at temperature T, and mole fractions xs with the same param-
eters as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [Wilson] New Wilson object at the specified conditions [-]

Notes

If the new temperature is the same temperature as the existing temperature, if the lambda terms or their
derivatives have been calculated, they will be set to the new object as well.

7.35.2 Wilson Functional Calculations

thermo.wilson.Wilson_gammas(xs, params)
Calculates the activity coefficients of each species in a mixture using the Wilson method, given their mole frac-
tions, and dimensionless interaction parameters. Those are normally correlated with temperature, and need to
be calculated separately.
⎛ ⎞
𝑁 𝑁
∑︁ ∑︁ Λ𝑗𝑖 𝑥𝑗
ln 𝛾𝑖 = 1 − ln ⎝ Λ𝑖𝑗 𝑥𝑗 ⎠ − 𝑁
𝑗 𝑗
∑︁
Λ𝑗𝑘 𝑥𝑘
𝑘

Parameters
xs [list[float]] Liquid mole fractions of each species, [-]
params [list[list[float]]] Dimensionless interaction parameters of each compound with each
other, [-]
Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, [-]

Notes

This model needs N^2 parameters.

The original model correlated the interaction parameters using the standard pure-component molar volumes of
each species at 25°C, in the following form:
(︂ )︂
𝑉𝑗 −𝜆𝑖,𝑗
Λ𝑖𝑗 = exp
𝑉𝑖 𝑅𝑇

If a compound is not liquid at that temperature, the liquid volume is taken at the saturated pressure; and if the
component is supercritical, its liquid molar volume should be extrapolated to 25°C.

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However, that form has less flexibility and offered no advantage over using only regressed parameters.
Most correlations for the interaction parameters include some of the terms shown in the following form:

𝑏𝑖𝑗 𝑒𝑖𝑗
ln Λ𝑖𝑗 = 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + ℎ𝑖𝑗 𝑇 2
𝑇 𝑇
The Wilson model is not applicable to liquid-liquid systems.
For this model to produce ideal acitivty coefficients (gammas = 1), all interaction parameters should be 1.
The specific process simulator implementations are as follows:

References

[1], [2]

Examples

Ethanol-water example, at 343.15 K and 1 MPa, from [2] also posted online http://chemthermo.ddbst.
com/Problems_Solutions/Mathcad_Files/P05.01a%20VLE%20Behavior%20of%20Ethanol%20-%20Water%
20Using%20Wilson.xps :

>>> Wilson_gammas([0.252, 0.748], [[1, 0.154], [0.888, 1]])

[1.881492608717, 1.165577493112]

7.35.3 Wilson Regression Calculations

thermo.wilson.wilson_gammas_binaries(xs, lambda12, lambda21, calc=None)

Calculates activity coefficients at fixed lambda values for a binary system at a series of mole fractions. This is
used for regression of lambda parameters. This function is highly optimized, and operates on multiple points at
a time.
(︂ )︂
Λ12 Λ21
ln 𝛾1 = − ln(𝑥1 + Λ12 𝑥2 ) + 𝑥2 −
𝑥1 + Λ12 𝑥2 𝑥2 + Λ21 𝑥1
(︂ )︂
Λ12 Λ21
ln 𝛾2 = − ln(𝑥2 + Λ21 𝑥1 ) − 𝑥1 −
𝑥1 + Λ12 𝑥2 𝑥2 + Λ21 𝑥1
Parameters
xs [list[float]] Liquid mole fractions of each species in the format x0_0, x1_0, (component 1
point1, component 2 point 1), x0_1, x1_1, (component 1 point2, component 2 point 2), . . .
[-]
lambda12 [float] lambda parameter for 12, [-]
lambda21 [float] lambda parameter for 21, [-]
gammas [list[float], optional] Array to store the activity coefficient for each species in the liquid
mixture, indexed the same as xs; can be omitted or provided for slightly better performance
[-]
Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, indexed the same
as xs, [-]

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Notes

The lambda values are hard-coded to replace values under zero which are mathematically impossible, with a
very small number. This is helpful for regression which might try to make those values negative.

Examples

>>> wilson_gammas_binaries([.1, .9, 0.3, 0.7, .85, .15], 0.1759, 0.7991)

[3.42989, 1.03432, 1.74338, 1.21234, 1.01766, 2.30656]

7.36 UNIQUAC Gibbs Excess Model (thermo.uniquac)

This module contains a class UNIQUAC for performing activity coefficient calculations with the UNIQUAC model. An
older, functional calculation for activity coefficients only is also present, UNIQUAC_gammas.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.

• UNIQUAC Class
• UNIQUAC Functional Calculations

7.36.1 UNIQUAC Class

class thermo.uniquac.UNIQUAC(T, xs, rs, qs, tau_coeffs=None, ABCDEF=None, tau_as=None, tau_bs=None,

tau_cs=None, tau_ds=None, tau_es=None, tau_fs=None)
Bases: thermo.activity.GibbsExcess
Class for representing an a liquid with excess gibbs energy represented by the UNIQUAC equation. This model
is capable of representing VL and LL behavior.
⎛ ⎞
𝐺𝐸 ∑︁ 𝜑𝑖 𝑧 ∑︁ 𝜃𝑖 ∑︁ ∑︁
= 𝑥𝑖 ln + 𝑞𝑖 𝑥𝑖 ln − 𝑞𝑖 𝑥𝑖 ln ⎝ 𝜃𝑗 𝜏𝑗𝑖 ⎠
𝑅𝑇 𝑖
𝑥𝑖 2 𝑖 𝜑𝑖 𝑖 𝑗

𝑟𝑖 𝑥𝑖
𝜑𝑖 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗
𝑞 𝑖 𝑥𝑖
𝜃𝑖 = ∑︀
𝑗 𝑞𝑗 𝑥𝑗
[︂ ]︂
𝑏𝑖𝑗 𝑒𝑖𝑗 2
𝜏𝑖𝑗 = exp 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + 𝑓𝑖𝑗 𝑇
𝑇 𝑇
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]
∑︀𝑛
rs [list[float]] r parameters 𝑟𝑖 = 𝑘=1 𝜈𝑘 𝑅𝑘 if from UNIFAC, otherwise regressed, [-]
∑︀𝑛
qs [list[float]] q parameters 𝑞𝑖 = 𝑘=1 𝜈𝑘 𝑄𝑘 if from UNIFAC, otherwise regressed, [-]

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tau_coeffs [list[list[list[float]]], optional] UNIQUAC parameters, indexed by [i][j] and then each
value is a 6 element list with parameters [a, b, c, d, e, f ]; either tau_coeffs or ABCDEF are
required, [-]
ABCDEF [tuple[list[list[float]], 6], optional] Contains the following. One of tau_coeffs or
ABCDEF or some of the tau_as, etc parameters are required, [-]
tau_as [list[list[float]] or None, optional] a parameters used in calculating UNIQUAC.taus, [-]
tau_bs [list[list[float]] or None, optional] b parameters used in calculating UNIQUAC.taus, [K]
tau_cs [list[list[float]] or None, optional] c parameters used in calculating UNIQUAC.taus, [-]
tau_ds [list[list[float]] or None, optional] d paraemeters used in calculating UNIQUAC.taus,
[1/K]
tau_es [list[list[float]] or None, optional] e parameters used in calculating UNIQUAC.taus,
[K^2]
tau_fs [list[list[float]] or None, optional] f parameters used in calculating UNIQUAC.taus,
[1/K^2]

Notes

In addition to the methods presented here, the methods of its base class thermo.activity.GibbsExcess are
available as well.

Warning: There is no such thing as a missing parameter in the UNIQUAC model. It is possible to find 𝜏𝑖𝑗
and 𝜏𝑗𝑖 which make 𝛾𝑖 = 1 and 𝛾𝑗 = 1, but those tau values depend on rs, qs, and xs - the composition, which
obviously will change. It is therefore impossible to make an interaction parameter “missing”; whatever value
it has will always impact the phase equilibria problem. At best, the tau values can produce close to ideal
behavior.

References

[1], [2]

Examples

Example 1
Example 5.19 in [2] includes the calculation of liquid-liquid activity coefficients for the water-ethanol-benzene
system. Two calculations are reproduced accurately here. Note that the DDBST-style coefficients assume a
negative sign; for compatibility, their coefficients need to have their sign flipped.

>>> N = 3
>>> T = 25.0 + 273.15
>>> xs = [0.7273, 0.0909, 0.1818]
>>> rs = [.92, 2.1055, 3.1878]
>>> qs = [1.4, 1.972, 2.4]
>>> tausA = tausC = tausD = tausE = tausF = [[0.0]*N for i in range(N)]
>>> tausB = [[0, 526.02, 309.64], [-318.06, 0, -91.532], [1325.1, 302.57, 0]]
>>> tausB = [[-v for v in r] for r in tausB] # Flip the sign to come into UNIQUAC␣
˓→convention

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>>> ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
>>> GE = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, ABCDEF=ABCDEF)
>>> GE.gammas()
[1.570393328, 0.2948241614, 18.114329048]

The given values in [2] are [1.570, 0.2948, 18.11], matching exactly. The second phase has a different compo-
sition; the expected values are [8.856, 0.860, 1.425]. Once the UNIQUAC object has been constructed, it is very
easy to obtain properties at different conditions:

>>> GE.to_T_xs(T=T, xs=[1/6., 1/6., 2/3.]).gammas()

[8.8559908058, 0.8595242462, 1.42546014081]

The string representation of the object presents enough information to reconstruct it as well.

>>> GE
UNIQUAC(T=298.15, xs=[0.7273, 0.0909, 0.1818], rs=[0.92, 2.1055, 3.1878], qs=[1.4,␣
˓→1.972, 2.4], ABCDEF=([[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0, -

˓→526.02, -309.64], [318.06, 0, 91.532], [-1325.1, -302.57, 0]], [[0.0, 0.0, 0.0],␣

˓→[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0,␣

˓→0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.

˓→0, 0.0, 0.0], [0.0, 0.0, 0.0]]))

The phase exposes many properties and derivatives as well.

>>> GE.GE(), GE.dGE_dT(), GE.d2GE_dT2()

(1843.96486834, 6.69851118521, -0.015896025970)
>>> GE.HE(), GE.SE(), GE.dHE_dT(), GE.dSE_dT()
(-153.19624152, -6.69851118521, 4.7394001431, 0.0158960259705)

Example 2
Another problem is 8.32 in [1] - acetonitrile, benzene, n-heptane at 45 °C. The sign flip is needed here as well
to convert their single temperature-dependent values into the correct form, but it has already been done to the
coefficients:

>>> N = 3
>>> T = 45 + 273.15
>>> xs = [.1311, .0330, .8359]
>>> rs = [1.87, 3.19, 5.17]
>>> qs = [1.72, 2.4, 4.4]
>>> tausA = tausC = tausD = tausE = tausF = [[0.0]*N for i in range(N)]
>>> tausB = [[0.0, -60.28, -23.71], [-89.57, 0.0, 135.9], [-545.8, -245.4, 0.0]]
>>> ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
>>> GE = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, ABCDEF=ABCDEF)
>>> GE.gammas()
[7.1533533992, 1.25052436922, 1.060392792605]

The given values in [1] are [7.15, 1.25, 1.06].

Example 3
ChemSep is a program for modeling distillation. Chemsep ships with a permissive license several sets of binary
interaction parameters. The UNIQUAC parameters in it can be accessed from Thermo as follows. In the following
case, we compute activity coefficients of the ethanol-water system at mole fractions of [.252, 0.748].

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>>> from thermo.interaction_parameters import IPDB

>>> CAS1, CAS2 = '64-17-5', '7732-18-5'
>>> xs = [0.252, 0.748]
>>> rs = [2.11, 0.92]
>>> qs = [1.97, 1.400]
>>> N = 2
>>> T = 343.15
>>> tau_bs = IPDB.get_ip_asymmetric_matrix(name='ChemSep UNIQUAC', CASs=['64-17-5',
˓→'7732-18-5'], ip='bij')

>>> GE = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, tau_bs=tau_bs)

>>> GE.gammas()
[1.977454, 1.1397696]

In ChemSep, the form of the UNIQUAC tau equation is

(︂ )︂
−𝐴𝑖𝑗
𝜏𝑖𝑗 = exp
𝑅𝑇

The parameters were converted to the form used by Thermo as follows:

−𝐴𝑖𝑗 −𝐴𝑖𝑗
𝑏𝑖𝑗 = =
𝑅 1.9872042586408316
This system was chosen because there is also a sample problem for the same components from the
DDBST which can be found here: http://chemthermo.ddbst.com/Problems_Solutions/Mathcad_Files/P05.01c%
20VLE%20Behavior%20of%20Ethanol%20-%20Water%20Using%20UNIQUAC.xps
In that example, with different data sets and parameters, they obtain at the same conditions activity coefficients
of [2.359, 1.244].
Attributes
T [float] Temperature, [K]
xs [list[float]] Mole fractions, [-]

Methods

GE() Calculate and return the excess Gibbs energy of a liq-

uid phase using the UNIQUAC model.
d2GE_dT2() Calculate and return the second temperature deriva-
tive of excess Gibbs energy of a liquid phase using
the UNIQUAC model.
d2GE_dTdxs() Calculate and return the temperature derivative of
mole fraction derivatives of excess Gibbs energy us-
ing the UNIQUAC model.
d2GE_dxixjs() Calculate and return the second mole fraction deriva-
tives of excess Gibbs energy using the UNIQUAC
model.
d2taus_dT2() Calculate and return the second temperature deriva-
tive of the tau
d3GE_dT3() Calculate and return the third temperature derivative
of excess Gibbs energy of a liquid phase using the
UNIQUAC model.
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d3taus_dT3() Calculate and return the third temperature derivative
of the tau terms for the UNIQUAC model for a spec-
ified temperature.
dGE_dT() Calculate and return the temperature derivative of ex-
cess Gibbs energy of a liquid phase using the UNI-
QUAC model.
dGE_dxs() Calculate and return the mole fraction derivatives of
excess Gibbs energy using the UNIQUAC model.
dtaus_dT() Calculate and return the temperature derivative of the
tau terms for the UNIQUAC model for a specified
temperature.
phis() Calculate and return the phi parameters at the system
composition and temperature.
regress_binary_parameters(gammas, xs, rs, qs) Perform a basic regression to determine the values of
the tau terms in the UNIQUAC model, given a series
of known or predicted activity coefficients and mole
fractions.
taus() Calculate and return the tau terms for the UNIQUAC
model for the system temperature.
thetas() Calculate and return the theta parameters at the sys-
tem composition and temperature.
to_T_xs(T, xs) Method to construct a new UNIQUAC instance at tem-
perature T, and mole fractions xs with the same pa-
rameters as the existing object.

GE()
Calculate and return the excess Gibbs energy of a liquid phase using the UNIQUAC model.
⎛ ⎞
𝐺𝐸 ∑︁ 𝜑𝑖 𝑧 ∑︁ 𝜃𝑖 ∑︁ ∑︁
= 𝑥𝑖 ln + 𝑞𝑖 𝑥𝑖 ln − 𝑞𝑖 𝑥𝑖 ln ⎝ 𝜃𝑗 𝜏𝑗𝑖 ⎠
𝑅𝑇 𝑖
𝑥 𝑖 2 𝑖
𝜑 𝑖 𝑖 𝑗

Returns
GE [float] Excess Gibbs energy, [J/mol]
d2GE_dT2()
Calculate and return the second temperature derivative of excess Gibbs energy of a liquid phase using the
UNIQUAC model.
⎡ ⎛ 2
⎞ )︃⎤
∑︁ 𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝜕𝑇𝜏𝑗𝑖 𝜕𝜏
∑︁ 𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝜏
(︃
𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝑇𝑗𝑖 )2
∑︀ ∑︀ ∑︀ 𝑗𝑖
𝜕𝐺𝐸 2 ) 𝜕𝑇 )
= −𝑅 ⎣𝑇 ⎝ ∑︀ − ∑︀ ⎠+2 ∑︀ ⎦
𝜕𝑇 2 𝑖 𝑗 𝜃 𝑗 𝜏𝑗𝑖 ( 𝑗 𝜃 𝑗 𝜏𝑗𝑖 )2
𝑖 𝑗 𝜃 𝑗 𝜏𝑗𝑖

Returns
d2GE_dT2 [float] Second temperature derivative of excess Gibbs energy, [J/(mol*K^2)]
d2GE_dTdxs()
Calculate and return the temperature derivative of mole fraction derivatives of excess Gibbs energy using
the UNIQUAC model.
⎡ ⎧ ∑︀ ⎫ (︁
𝜕𝜏𝑗𝑖 ∑︀ 𝜕𝜏𝑘𝑗 𝜕𝜃𝑘 𝜕𝜃𝑘 ∑︀ 𝜕𝜏𝑘𝑗 ⎬ 𝜕𝜃𝑗
𝑞 𝑥 𝑧
∑︀
𝜕𝐺 𝐸 ⎨ 𝑞𝑖 ( 𝑗 𝜃𝑗 𝜕𝑇 ) ∑︁ 𝑞𝑗 𝑥𝑗 ( 𝑘 𝜕𝑇 𝜕𝑥𝑖 ) ∑︁ 𝑞𝑗 𝑥𝑗 ( 𝑘 𝜏𝑘𝑗 𝜕𝑥𝑖 )( 𝑘 𝜃𝑘 𝜕𝑇 ) ∑︁ 𝑗 𝑗 𝜕𝑥𝑖
= 𝑅 −𝑇
⎣ ∑︀ + ∑︀ − ∑︀ +
𝜕𝑥𝑖 𝜕𝑇 ⎩ 𝑗 𝜏𝑘𝑖 𝜃𝑘 𝑗 𝑘 𝜏𝑘𝑗 𝜃𝑘 𝑗
( 𝑘 𝜏𝑘𝑗 𝜃𝑘 )2 ⎭
𝑗
2𝜃

Returns

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d2GE_dTdxs [list[float]] Temperature derivative of mole fraction derivatives of excess

Gibbs energy, [J/(mol*K)]
d2GE_dxixjs()
Calculate and return the second mole fraction derivatives of excess Gibbs energy using the UNIQUAC
model.
𝜕 2 𝑔𝐸
𝜕𝑥𝑖 𝜕𝑥𝑗
Returns
d2GE_dxixjs [list[list[float]]] Second mole fraction derivatives of excess Gibbs energy,
[J/mol]

Notes

The formula is extremely long and painful; see the source code for details.
d2taus_dT2()

Calculate and return the second temperature derivative of the tau terms for the UNIQUAC model for
a specified temperature.
(︃ )︂2 )︃
𝜕 2 𝜏𝑖𝑗
(︂
𝑐𝑖𝑗 𝑏𝑖𝑗 2𝑒𝑖𝑗 𝑐𝑖𝑗 2𝑏𝑖𝑗 6𝑒𝑖𝑗 2 𝑏𝑖𝑗 𝑒𝑖𝑗

2
= 2𝑓𝑖𝑗 + 2𝑇 𝑓𝑖𝑗 + 𝑑𝑖𝑗 + − 2− 3 − 2 + 3 + 4 𝑒𝑇 𝑓𝑖𝑗 +𝑇 𝑑𝑖𝑗 +𝑎𝑖𝑗 +𝑐𝑖𝑗 ln (𝑇 )+ 𝑇 + 𝑇 2
𝜕 𝑇 𝑇 𝑇 𝑇 𝑇 𝑇 𝑇
Returns
d2taus_dT2 [list[list[float]]] Second temperature derivatives of tau terms, asymmetric ma-
trix [1/K^2]

Notes

These values (and the coefficients) are NOT symmetric.

d3GE_dT3()
Calculate and return the third temperature derivative of excess Gibbs energy of a liquid phase using the
UNIQUAC model.
⎡ ⎛ 3
⎞ ⎛
𝜕2𝜏
∑︁ 𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝜕𝑇𝜏𝑗𝑖 𝜕𝜏 𝜕𝜏
𝜃𝑗 𝜕𝑇𝑗𝑖 ) 2𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝑇𝑗𝑖 )3
∑︀ ∑︀ ∑︀ ∑︀ ∑︀
𝜕 3 𝐺𝐸 3 ) 3𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝑇 𝑗𝑖
2 )( 𝑗
∑︁ 3𝑞𝑖 𝑥𝑖 ( 𝑗 𝑥
= −𝑅 𝑇 ⎣ ⎝ ∑︀ − ∑︀ + ∑︀ ⎠ + ⎝ ∑︀
𝜕𝑇 3 𝑖
( 𝑗 𝜃𝑗 𝜏𝑗𝑖 ) ( 𝑗 𝜃𝑗 𝜏𝑗𝑖 )2 ( 𝑗 𝜃𝑗 𝜏𝑗𝑖 )3 𝑖 𝑗 𝜃𝑗

Returns
d3GE_dT3 [float] Third temperature derivative of excess Gibbs energy, [J/(mol*K^3)]
d3taus_dT3()
Calculate and return the third temperature derivative of the tau terms for the UNIQUAC model for a spec-
ified temperature.
⎛
)︂3
𝜕 3 𝜏𝑖𝑗
(︂ )︂ (︂ )︂ (︂
= ⎝3 2𝑓𝑖𝑗 − 𝑐𝑖𝑗 + 2𝑏𝑖𝑗 + 6𝑒𝑖𝑗 2𝑇 𝑓𝑖𝑗 + 𝑑𝑖𝑗 +
𝑐𝑖𝑗
−
𝑏𝑖𝑗
−
2𝑒𝑖𝑗
+ 2𝑇 𝑓𝑖𝑗 + 𝑑 𝑖𝑗 +
𝑐𝑖𝑗
−
𝑏𝑖𝑗
−
2𝑒𝑖𝑗
−
𝜕3𝑇 𝑇2 𝑇3 𝑇4 𝑇 𝑇2 𝑇3 𝑇 𝑇2 𝑇3

Returns
d3taus_dT3 [list[list[float]]] Third temperature derivatives of tau terms, asymmetric matrix
[1/K^3]

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Notes

These values (and the coefficients) are NOT symmetric.

dGE_dT()
Calculate and return the temperature derivative of excess Gibbs energy of a liquid phase using the UNI-
QUAC model.

∑︁ 𝑞𝑖 𝑥𝑖 ( 𝑗 𝜃𝑗 𝜕𝜏
(︃ ∑︀ 𝑗𝑖
)︃
𝜕𝐺𝐸 𝐺𝐸 𝜕𝑇 )
= − 𝑅𝑇 ∑︀
𝜕𝑇 𝑇 𝑖 𝑗 𝜃𝑗 𝜏𝑗𝑖

Returns
dGE_dT [float] First temperature derivative of excess Gibbs energy, [J/(mol*K)]
dGE_dxs()
Calculate and return the mole fraction derivatives of excess Gibbs energy using the UNIQUAC model.
⎡ (︃ )︃ (︃ )︃ ⎛ ⎞
∑︀ 𝜕𝜃𝑘
𝐸 𝑞 𝑥 ( 𝜏 )
(︂ )︂
𝜕𝐺 𝑞𝑗 𝑥𝑗 𝜑𝑗 𝑧 1 𝜕𝜃𝑗 𝜃𝑗 𝜕𝜑𝑗 𝑗 𝑗 𝑘𝑗 𝜕𝑥𝑖 𝜃𝑖
∑︀ 𝑘
∑︁ ∑︁ ∑︁
= 𝑅𝑇 ⎣ · − 2· − + 0.5𝑧𝑞𝑖 ln − 𝑞𝑖 ln ⎝ 𝜏𝑗𝑖 𝜃𝑗 ⎠
𝜕𝑥𝑖 𝑗
2𝜃 𝑗 𝜑 𝑗 𝜕𝑥𝑖 𝜑 𝑗 𝜕𝑥 𝑖 𝑗 𝑘 𝜏 𝑘𝑗 𝜃 𝑘 𝜑 𝑖 𝑗

Returns
dGE_dxs [list[float]] Mole fraction derivatives of excess Gibbs energy, [J/mol]
dtaus_dT()
Calculate and return the temperature derivative of the tau terms for the UNIQUAC model for a specified
temperature.
(︂ )︂
𝜕𝜏𝑖𝑗 𝑐𝑖𝑗 𝑏𝑖𝑗 2𝑒𝑖𝑗 2 𝑏𝑖𝑗 𝑒𝑖𝑗
= 2𝑇 ℎ𝑖𝑗 + 𝑑𝑖𝑗 + − 2 − 3 𝑒𝑇 ℎ𝑖𝑗 +𝑇 𝑑𝑖𝑗 +𝑎𝑖𝑗 +𝑐𝑖𝑗 ln (𝑇 )+ 𝑇 + 𝑇 2
𝜕𝑇 𝑇 𝑇 𝑇

Returns
dtaus_dT [list[list[float]]] First temperature derivatives of tau terms, asymmetric matrix
[1/K]

Notes

These values (and the coefficients) are NOT symmetric.

phis()
Calculate and return the phi parameters at the system composition and temperature.
𝑟𝑖 𝑥𝑖
𝜑𝑖 = ∑︀
𝑗 𝑟𝑗 𝑥𝑗

Returns
phis [list[float]] phi parameters, [-]
classmethod regress_binary_parameters(gammas, xs, rs, qs, use_numba=False, do_statistics=True,
**kwargs)
Perform a basic regression to determine the values of the tau terms in the UNIQUAC model, given a series
of known or predicted activity coefficients and mole fractions.
Parameters
gammas [list[list[float, 2]]] List of activity coefficient pairs, [-]

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xs [list[list[float, 2]]] List of binary mole fraction pairs, [-]

rs [list[float]] Van der Waals volume parameters for each species, [-]
qs [list[float]] Surface area parameters for each species, [-]
use_numba [bool, optional] Whether or not to try to use numba to speed up the computation,
[-]
do_statistics [bool, optional] Whether or not to compute statistical measures on the outputs,
[-]
kwargs [dict] Extra parameters to be passed to the fitting function (not yet documented), [-]
Returns
parameters [dict[str, float]] Dimentionless interaction parameters of each compound with
each other; these are the actual tau values. [-]
statistics [dict[str: float]] Statistics, calculated and returned only if do_statistics is True, [-]

Notes

Notes on getting fitting coefficients that yield gammas of 1:

• This is possible some of the time to a pretty high accuracy
• This is not possible whatsoever in some cases
• The values of rs, and qs determine how close the fitting can be
• If rs and qs are close to each other, it may well fit nicely
• If they are distant (1.2-1.5x) they usually will not fit

Examples

In the following example, the tau values required to zero-out the coefficients for the n-pentane and n-
hexane system are calculated. The parameters are converted back into aij parameters as used by this activity
coefficient object, and then the calculated values are verified to be fairly nearly one.

>>> from thermo import UNIQUAC

>>> import numpy as np
>>> pts = 30
>>> rs = [3.8254, 4.4998]
>>> qs = [3.316, 3.856]
>>> xs = [[xi, 1.0 - xi] for xi in np.linspace(1e-7, 1-1e-7, pts)]
>>> gammas = [[1, 1] for i in range(pts)]
>>> coeffs, stats = UNIQUAC.regress_binary_parameters(gammas, xs, rs, qs)
>>> coeffs
{'tau12': 1.04220685, 'tau21': 0.95538082}
>>> assert stats['MAE'] < 1e-6
>>> tausB = tausC = tausD = tausE = tausF = [[0.0]*2 for i in range(2)]
>>> tausA = [[0, np.log(coeffs['tau12'])], [np.log(coeffs['tau21']), 0]]
>>> ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
>>> GE = UNIQUAC(T=300, xs=[.5, .5], rs=rs, qs=qs, ABCDEF=ABCDEF)
>>> GE.gammas()
[1.000000466, 1.000000180]

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Note how the tau coefficients need to be converted into the a parameters of the tau equation. They could
also have been converted into any of the other parameters, but then the activity coefficients predicted would
no longer be close to 1 at other temperatures.
[︂ ]︂
𝑏𝑖𝑗 𝑒𝑖𝑗 2
𝜏𝑖𝑗 = exp 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + 𝑓𝑖𝑗 𝑇
𝑇 𝑇

The UNIQUAC model’s r and q parameters create their own biases in the model, based on the structure of
each of the pure species. Water and n-pentane are not miscible liquids; they will form two liquid phases
except when one component is present in trace amounts. No matter the values of tau, it is not possible to
make the UNIQUAC equation predict activity coefficients very close to one for this system, as shown in the
following sample.

>>> rs = [3.8254, 0.92]

>>> qs = [3.316, 1.4]
>>> pts = 6
>>> xs = [[xi, 1.0 - xi] for xi in np.linspace(1e-7, 1-1e-7, pts)]
>>> gammas = [[1, 1] for i in range(pts)]
>>> coeffs, stats = UNIQUAC.regress_binary_parameters(gammas, xs, rs, qs)
>>> stats['MAE']
0.0254

taus()
Calculate and return the tau terms for the UNIQUAC model for the system temperature.
[︂ ]︂
𝑏𝑖𝑗 𝑒𝑖𝑗 2
𝜏𝑖𝑗 = exp 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2 + 𝑓𝑖𝑗 𝑇
𝑇 𝑇

Returns
taus [list[list[float]]] tau terms, asymmetric matrix [-]

Notes

These tau ij values (and the coefficients) are NOT symmetric.

thetas()
Calculate and return the theta parameters at the system composition and temperature.
𝑞𝑖 𝑥𝑖
𝜃𝑖 = ∑︀
𝑗 𝑞 𝑗 𝑥𝑗

Returns
thetas [list[float]] theta parameters, [-]
to_T_xs(T, xs)
Method to construct a new UNIQUAC instance at temperature T, and mole fractions xs with the same param-
eters as the existing object.
Parameters
T [float] Temperature, [K]
xs [list[float]] Mole fractions of each component, [-]
Returns
obj [UNIQUAC] New UNIQUAC object at the specified conditions [-]

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Notes

If the new temperature is the same temperature as the existing temperature, if the tau terms or their deriva-
tives have been calculated, they will be set to the new object as well.

7.36.2 UNIQUAC Functional Calculations

thermo.uniquac.UNIQUAC_gammas(xs, rs, qs, taus)

Calculates the activity coefficients of each species in a mixture using the Universal quasi-chemical (UNIQUAC)
equation, given their mole fractions, rs, qs, and dimensionless interaction parameters. The interaction parameters
are normally correlated with temperature, and need to be calculated separately.
⎛ ⎞
𝑁 𝑁 𝑁
Φ𝑖 𝑧 𝜃𝑖 Φ𝑖 ∑︁ ∑︁ ∑︁ 𝜃𝑗 𝜏𝑖𝑗
ln 𝛾𝑖 = ln + 𝑞𝑖 ln + 𝑙𝑖 − 𝑥𝑗 𝑙𝑗 − 𝑞𝑖 ln ⎝ 𝜃𝑗 𝜏𝑗𝑖 ⎠ + 𝑞𝑖 − 𝑞𝑖 ∑︀𝑁
𝑥𝑖 2 Φ𝑖 𝑥𝑖 𝑗 𝑗 𝑗 𝑘 𝜃𝑘 𝜏𝑘𝑗
𝑥𝑖 𝑞𝑖
𝜃𝑖 = 𝑛
∑︁
𝑥𝑗 𝑞𝑗
𝑗=1
𝑥𝑖 𝑟𝑖
Φ𝑖 = 𝑛
∑︁
𝑥𝑗 𝑟𝑗
𝑗=1
𝑧
𝑙𝑖 = (𝑟𝑖 − 𝑞𝑖 ) − (𝑟𝑖 − 1)
2
Parameters
xs [list[float]] Liquid mole fractions of each species, [-]
rs [list[float]] Van der Waals volume parameters for each species, [-]
qs [list[float]] Surface area parameters for each species, [-]
taus [list[list[float]]] Dimensionless interaction parameters of each compound with each other,
[-]
Returns
gammas [list[float]] Activity coefficient for each species in the liquid mixture, [-]

Notes

This model needs N^2 parameters.

The original expression for the interaction parameters is as follows:
(︂ )︂
−∆𝑢𝑖𝑗
𝜏𝑗𝑖 = exp
𝑅𝑇

However, it is seldom used. Most correlations for the interaction parameters include some of the terms shown in
the following form:

𝑏𝑖𝑗 𝑒𝑖𝑗
ln 𝜏𝑖𝑗 = 𝑎𝑖𝑗 + + 𝑐𝑖𝑗 ln 𝑇 + 𝑑𝑖𝑗 𝑇 + 2
𝑇 𝑇

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This model is recast in a slightly more computationally efficient way in [2], as shown below:

ln 𝛾𝑖 = ln 𝛾𝑖𝑟𝑒𝑠 + ln 𝛾𝑖𝑐𝑜𝑚𝑏
⎛ ∑︀𝑁 ⎞
𝑞 𝑥
𝑗 𝑗 𝑗 𝑗𝑖 𝜏 𝑞 𝑥 𝜏
∑︀ 𝑘 𝑗 𝑖𝑗 ⎠
∑︁
ln 𝛾𝑖𝑟𝑒𝑠 = 𝑞𝑖 ⎝1 − ln ∑︀𝑁 −
𝑗 𝑞 𝑗 𝑥𝑗 𝑗 𝑘 𝑞𝑘 𝑥𝑘 𝜏𝑘𝑗
(︂ )︂
𝑐𝑜𝑚𝑏 𝑧 𝑉𝑖 𝑉𝑖
ln 𝛾𝑖 = (1 − 𝑉𝑖 + ln 𝑉𝑖 ) − 𝑞𝑖 1 − + ln
2 𝐹𝑖 𝐹𝑖
𝑟𝑖
𝑉𝑖 = ∑︀𝑁
𝑗 𝑟𝑗 𝑥𝑗
𝑞𝑖
𝐹𝑖 = ∑︀
𝑗 𝑞𝑗 𝑥𝑗

There is no global set of parameters which will make this model yield ideal acitivty coefficients (gammas = 1)
for this model.

References

[1], [2], [3]

Examples

Ethanol-water example, at 343.15 K and 1 MPa:

>>> UNIQUAC_gammas(xs=[0.252, 0.748], rs=[2.1055, 0.9200], qs=[1.972, 1.400],

... taus=[[1.0, 1.0919744384510301], [0.37452902779205477, 1.0]])
[2.35875137797083, 1.2442093415968987]

7.37 Joback Group Contribution Method (thermo.group_contribution.joback)

This module contains an implementation of the Joback group-contribution method. This functionality requires the
RDKit library to work.
For submitting pull requests, please use the GitHub issue tracker.

Warning: The Joback class method does not contain all the groups for every chemical. There are often multiple
ways of fragmenting a chemical. Other times, the fragmentation algorithm will fail. These limitations are present
in both the implementation and the method itself. You are welcome to seek to improve this code but no to little help
can be offered.

class thermo.group_contribution.joback.Joback(mol, atom_count=None, MW=None, Tb=None)

Bases: object
Class for performing chemical property estimations with the Joback group contribution method as described
in [1] and [2]. This is a very common method with low accuracy but wide applicability. This routine can be
used with either its own automatic fragmentation routine, or user specified groups. It is applicable to organic
compounds only, and has only 41 groups with no interactions between them. Each method’s documentation
describes its accuracy. The automatic fragmentation routine is possible only because of the development of
SMARTS expressions to match the Joback groups by Dr. Jason Biggs. The list of SMARTS expressions was
posted publically on the RDKit mailing list.

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Parameters
mol [rdkitmol or smiles str] Input molecule for the analysis, [-]
atom_count [int, optional] The total number of atoms including hydrogen in the molecule; this
will be counted by rdkit if it not provided, [-]
MW [float, optional] Molecular weight of the molecule; this will be calculated by rdkit if not
provided, [g/mol]
Tb [float, optional] An experimentally known boiling temperature for the chemical; this in-
creases the accuracy of the calculated critical point if provided. [K]

Notes

Be sure to check the status of the automatic fragmentation; not all chemicals with the Joback method are appli-
cable.
Approximately 68% of chemcials in the thermo database seem to be able to be estimated with the Joback method.
If a group which was identified is missign a regressed contribution, the estimated property will be None. However,
if not all atoms of a molecule are identified as particular groups, property estimation will go ahead with heavily
reduced accuracy. Check the status attribute to be sure a molecule was properly fragmented.

References

[1], [2]

Examples

Analysis of Acetone:

>>> J = Joback('CC(=O)C')
>>> J.Hfus(J.counts)
5125.0
>>> J.Cpig(350)
84.69109750000001
>>> J.status
'OK'

All properties can be obtained in one go with the estimate method:

>>> J.estimate(callables=False)
{'Tb': 322.11, 'Tm': 173.5, 'Tc': 500.5590049525365, 'Pc': 4802499.604994407, 'Vc':␣
˓→0.0002095, 'Hf': -217829.99999999997, 'Gf': -154540.00000000003, 'Hfus': 5125.0,

˓→'Hvap': 29018.0, 'mul_coeffs': [839.1099999999998, -14.99], 'Cpig_coeffs': [7.

˓→520000000000003, 0.26084, -0.0001207, 1.545999999999998e-08]}

The results for propionic anhydride (if the status is not OK) should not be used.

>>> J = Joback('CCC(=O)OC(=O)CC')
>>> J.status
'Matched some atoms repeatedly: [4]'
>>> J.Cpig(300)
175.85999999999999

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None of the routines need to use the automatic routine; they can be used manually too:

>>> Joback.Tb({1: 2, 24: 1})

322.11

Attributes
calculated_Cpig_coeffs
calculated_mul_coeffs

Methods

Cpig(T) Computes ideal-gas heat capacity at a specified tem-

perature of an organic compound using the Joback
method as a function of chemical structure only.
Cpig_coeffs(counts) Computes the ideal-gas polynomial heat capacity co-
efficients of an organic compound using the Joback
method as a function of chemical structure only.
Gf (counts) Estimates the ideal-gas Gibbs energy of formation at
298.15 K of an organic compound using the Joback
method as a function of chemical structure only.
Hf (counts) Estimates the ideal-gas enthalpy of formation at
298.15 K of an organic compound using the Joback
method as a function of chemical structure only.
Hfus(counts) Estimates the enthalpy of fusion of an organic com-
pound at its melting point using the Joback method
as a function of chemical structure only.
Hvap(counts) Estimates the enthalpy of vaporization of an or-
ganic compound at its normal boiling point using the
Joback method as a function of chemical structure
only.
Pc(counts, atom_count) Estimates the critcal pressure of an organic com-
pound using the Joback method as a function of
chemical structure only.
Tb(counts) Estimates the normal boiling temperature of an or-
ganic compound using the Joback method as a func-
tion of chemical structure only.
Tc(counts[, Tb]) Estimates the critcal temperature of an organic com-
pound using the Joback method as a function of
chemical structure only, or optionally improved by
using an experimental boiling point.
Tm(counts) Estimates the melting temperature of an organic com-
pound using the Joback method as a function of
chemical structure only.
Vc(counts) Estimates the critcal volume of an organic compound
using the Joback method as a function of chemical
structure only.
estimate([callables]) Method to compute all available properties with the
Joback method; returns their results as a dict.
continues on next page

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mul(T) Computes liquid viscosity at a specified temperature
of an organic compound using the Joback method as
a function of chemical structure only.
mul_coeffs(counts) Computes the liquid phase viscosity Joback coef-
ficients of an organic compound using the Joback
method as a function of chemical structure only.

Cpig(T )
Computes ideal-gas heat capacity at a specified temperature of an organic compound using the Joback
method as a function of chemical structure only.
[︃ ]︃ [︃ ]︃ [︃ ]︃
∑︁ ∑︁ ∑︁ ∑︁
𝑖𝑔 −4 2 −7
𝐶𝑝 = 𝑎𝑖 − 37.93 + 𝑏𝑖 + 0.210 𝑇 + 𝑐𝑖 − 3.91 · 10 𝑇 + 𝑑𝑖 + 2.06 · 10 𝑇3
𝑖 𝑖 𝑖 𝑖

Parameters
T [float] Temperature, [K]
Returns
Cpig [float] Ideal-gas heat capacity, [J/mol/K]

Examples

>>> J = Joback('CC(=O)C')
>>> J.Cpig(300)
75.32642000000001

static Cpig_coeffs(counts)
Computes the ideal-gas polynomial heat capacity coefficients of an organic compound using the Joback
method as a function of chemical structure only.
[︃ ]︃ [︃ ]︃ [︃ ]︃
∑︁ ∑︁ ∑︁ ∑︁
𝑖𝑔 −4 2 −7
𝐶𝑝 = 𝑎𝑖 − 37.93 + 𝑏𝑖 + 0.210 𝑇 + 𝑐𝑖 − 3.91 · 10 𝑇 + 𝑑𝑖 + 2.06 · 10 𝑇3
𝑖 𝑖 𝑖 𝑖

288 compounds were used by Joback in this determination. No overall error was reported.
The ideal gas heat capacity values used in developing the heat capacity polynomials used 9 data points
between 298 K and 1000 K.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
coefficients [list[float]] Coefficients which will result in a calculated heat capacity in in units
of J/mol/K, [-]

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Examples

>>> c = Joback.Cpig_coeffs({1: 2, 24: 1})

>>> c
[7.520000000000003, 0.26084, -0.0001207, 1.545999999999998e-08]
>>> Cp = lambda T : c[0] + c[1]*T + c[2]*T**2 + c[3]*T**3
>>> Cp(300)
75.32642000000001

static Gf(counts)
Estimates the ideal-gas Gibbs energy of formation at 298.15 K of an organic compound using the Joback
method as a function of chemical structure only.
∑︁
𝐺𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 53.88 + 𝐺𝑓,𝑖

In the above equation, Gibbs energy of formation is calculated in kJ/mol; it is converted to J/mol here.
328 compounds were used by Joback in this determination, with an absolute average error of 2.0 kcal/mol,
standard devaition 4.37 kcal/mol, and AARE of 15.7%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Gf [float] Estimated ideal-gas Gibbs energy of formation at 298.15 K, [J/mol]

Examples

>>> Joback.Gf({1: 2, 24: 1})

-154540.00000000003

static Hf(counts)
Estimates the ideal-gas enthalpy of formation at 298.15 K of an organic compound using the Joback method
as a function of chemical structure only.
∑︁
𝐻𝑓 𝑜𝑟𝑚𝑎𝑡𝑖𝑜𝑛 = 68.29 + 𝐻𝑓,𝑖
𝑖

In the above equation, enthalpy of formation is calculated in kJ/mol; it is converted to J/mol here.
370 compounds were used by Joback in this determination, with an absolute average error of 2.2 kcal/mol,
standard devaition 2.0 kcal/mol, and AARE of 15.2%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Hf [float] Estimated ideal-gas enthalpy of formation at 298.15 K, [J/mol]

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Examples

>>> Joback.Hf({1: 2, 24: 1})

-217829.99999999997

static Hfus(counts)
Estimates the enthalpy of fusion of an organic compound at its melting point using the Joback method as a
function of chemical structure only.
∑︁
∆𝐻𝑓 𝑢𝑠 = −0.88 + 𝐻𝑓 𝑢𝑠,𝑖
𝑖

In the above equation, enthalpy of fusion is calculated in kJ/mol; it is converted to J/mol here.
For 155 compounds tested by Joback, the absolute average error was 485.2 cal/mol and standard deviation
was 661.4 cal/mol; the average relative error was 38.7%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Hfus [float] Estimated enthalpy of fusion of the compound at its melting point, [J/mol]

Examples

>>> Joback.Hfus({1: 2, 24: 1})

5125.0

static Hvap(counts)
Estimates the enthalpy of vaporization of an organic compound at its normal boiling point using the Joback
method as a function of chemical structure only.
∑︁
∆𝐻𝑣𝑎𝑝 = 15.30 + 𝐻𝑣𝑎𝑝,𝑖
𝑖

In the above equation, enthalpy of fusion is calculated in kJ/mol; it is converted to J/mol here.
For 368 compounds tested by Joback, the absolute average error was 303.5 cal/mol and standard deviation
was 429 cal/mol; the average relative error was 3.88%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Hvap [float] Estimated enthalpy of vaporization of the compound at its normal boiling point,
[J/mol]

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Examples

>>> Joback.Hvap({1: 2, 24: 1})

29018.0

static Pc(counts, atom_count)

Estimates the critcal pressure of an organic compound using the Joback method as a function of chemical
structure only. This correlation was developed using the actual number of atoms forming the molecule as
well.
[︃ ]︃−2
∑︁
𝑃𝑐 = 0.113 + 0.0032𝑁𝐴 − 𝑃𝑐,𝑖
𝑖

In the above equation, critical pressure is calculated in bar; it is converted to Pa here.

392 compounds were used by Joback in this determination, with an absolute average error of 2.06 bar,
standard devaition 3.2 bar, and AARE of 5.2%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
atom_count [int] Total number of atoms (including hydrogens) in the molecule, [-]
Returns
Pc [float] Estimated critical pressure, [Pa]

Examples

>>> Joback.Pc({1: 2, 24: 1}, 10)

4802499.604994407

static Tb(counts)
Estimates the normal boiling temperature of an organic compound using the Joback method as a function
of chemical structure only.
∑︁
𝑇𝑏 = 198.2 + 𝑇𝑏,𝑖
𝑖

For 438 compounds tested by Joback, the absolute average error was 12.91 K and standard deviation was
17.85 K; the average relative error was 3.6%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Tb [float] Estimated normal boiling temperature, [K]

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Examples

>>> Joback.Tb({1: 2, 24: 1})

322.11

static Tc(counts, Tb=None)

Estimates the critcal temperature of an organic compound using the Joback method as a function of chemical
structure only, or optionally improved by using an experimental boiling point. If the experimental boiling
point is not provided it will be estimated with the Joback method as well.
⎡ (︃ )︃2 ⎤−1
∑︁ ∑︁
𝑇𝑐 = 𝑇𝑏 ⎣0.584 + 0.965 𝑇𝑐,𝑖 − 𝑇𝑐,𝑖 ⎦
𝑖 𝑖

For 409 compounds tested by Joback, the absolute average error was 4.76 K and standard deviation was
6.94 K; the average relative error was 0.81%.
Appendix BI of Joback’s work lists 409 estimated critical temperatures.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Tb [float, optional] Experimental normal boiling temperature, [K]
Returns
Tc [float] Estimated critical temperature, [K]

Examples

>>> Joback.Tc({1: 2, 24: 1}, Tb=322.11)

500.5590049525365

static Tm(counts)
Estimates the melting temperature of an organic compound using the Joback method as a function of chem-
ical structure only.
∑︁
𝑇𝑚 = 122.5 + 𝑇𝑚,𝑖
𝑖

For 388 compounds tested by Joback, the absolute average error was 22.6 K and standard deviation was
24.68 K; the average relative error was 11.2%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Tm [float] Estimated melting temperature, [K]

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Examples

>>> Joback.Tm({1: 2, 24: 1})

173.5

static Vc(counts)
Estimates the critcal volume of an organic compound using the Joback method as a function of chemical
structure only.
∑︁
𝑉𝑐 = 17.5 + 𝑉𝑐,𝑖
𝑖

In the above equation, critical volume is calculated in cm^3/mol; it is converted to m^3/mol here.
310 compounds were used by Joback in this determination, with an absolute average error of 7.54 cm^3/mol,
standard devaition 13.16 cm^3/mol, and AARE of 2.27%.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
Vc [float] Estimated critical volume, [m^3/mol]

Examples

>>> Joback.Vc({1: 2, 24: 1})

0.0002095

calculated_Cpig_coeffs = None
calculated_mul_coeffs = None
estimate(callables=True)
Method to compute all available properties with the Joback method; returns their results as a dict. For the
tempearture dependent values Cpig and mul, both the coefficients and objects to perform calculations are
returned.
mul(T )
Computes liquid viscosity at a specified temperature of an organic compound using the Joback method as
a function of chemical structure only.
(︃ ∑︀ )︃
𝑖 𝜇𝑎 − 597.82
∑︁
𝜇𝑙𝑖𝑞 = MW exp + 𝜇𝑏 − 11.202
𝑇 𝑖

Parameters
T [float] Temperature, [K]
Returns
mul [float] Liquid viscosity, [Pa*s]

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Examples

>>> J = Joback('CC(=O)C')
>>> J.mul(300)
0.0002940378347162687

static mul_coeffs(counts)
Computes the liquid phase viscosity Joback coefficients of an organic compound using the Joback method
as a function of chemical structure only.
(︃ ∑︀ )︃
𝜇𝑎 − 597.82 ∑︁
𝜇𝑙𝑖𝑞 = MW exp 𝑖
+ 𝜇𝑏 − 11.202
𝑇 𝑖

288 compounds were used by Joback in this determination. No overall error was reported.
The liquid viscosity data used was specified to be at “several temperatures for each compound” only. A
small and unspecified number of compounds were used in this estimation.
Parameters
counts [dict] Dictionary of Joback groups present (numerically indexed) and their counts,
[-]
Returns
coefficients [list[float]] Coefficients which will result in a liquid viscosity in in units of Pa*s,
[-]

Examples

>>> mu_ab = Joback.mul_coeffs({1: 2, 24: 1})

>>> mu_ab
[839.1099999999998, -14.99]
>>> MW = 58.041864812
>>> mul = lambda T : MW*exp(mu_ab[0]/T + mu_ab[1])
>>> mul(300)
0.0002940378347162687

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thermo.group_contribution.joback.J_BIGGS_JOBACK_SMARTS = [['Methyl', '-CH3', '[CX4H3]'],

['Secondary acyclic', '-CH2-', '[!R;CX4H2]'], ['Tertiary acyclic', '>CH-', '[!R;CX4H]'],
['Quaternary acyclic', '>C<', '[!R;CX4H0]'], ['Primary alkene', '=CH2', '[CX3H2]'],
['Secondary alkene acyclic', '=CH-', '[!R;CX3H1;!$([CX3H1](=O))]'], ['Tertiary alkene
acyclic', '=C<', '[$([!R;CX3H0]);!$([!R;CX3H0]=[#8])]'], ['Cumulative alkene', '=C=',
'[$([CX2H0](=*)=*)]'], ['Terminal alkyne', 'CH', '[$([CX2H1]#[!#7])]'], ['Internal
alkyne', 'C-', '[$([CX2H0]#[!#7])]'], ['Secondary cyclic', '-CH2- (ring)', '[R;CX4H2]'],
['Tertiary cyclic', '>CH- (ring)', '[R;CX4H]'], ['Quaternary cyclic', '>C< (ring)',
'[R;CX4H0]'], ['Secondary alkene cyclic', '=CH- (ring)', '[R;CX3H1,cX3H1]'], ['Tertiary
alkene cyclic', '=C< (ring)', '[$([R;CX3H0]);!$([R;CX3H0]=[#8])]'], ['Fluoro', '-F',
'[F]'], ['Chloro', '-Cl', '[Cl]'], ['Bromo', '-Br', '[Br]'], ['Iodo', '-I', '[I]'],
['Alcohol', '-OH (alcohol)', '[OX2H;!$([OX2H]-[#6]=[O]);!$([OX2H]-a)]'], ['Phenol', '-OH
(phenol)', '[$([OX2H]-a)]'], ['Ether acyclic', '-O- (nonring)',
'[OX2H0;!R;!$([OX2H0]-[#6]=[#8])]'], ['Ether cyclic', '-O- (ring)',
'[#8X2H0;R;!$([#8X2H0]~[#6]=[#8])]'], ['Carbonyl acyclic', '>C=O (nonring)',
'[$([CX3H0](=[OX1]));!$([CX3](=[OX1])-[OX2]);!R]=O'], ['Carbonyl cyclic', '>C=O (ring)',
'[$([#6X3H0](=[OX1]));!$([#6X3](=[#8X1])~[#8X2]);R]=O'], ['Aldehyde', 'O=CH- (aldehyde)',
'[CX3H1](=O)'], ['Carboxylic acid', '-COOH (acid)', '[OX2H]-[C]=O'], ['Ester', '-COO-
(ester)', '[#6X3H0;!$([#6X3H0](~O)(~O)(~O))](=[#8X1])[#8X2H0]'], ['Oxygen double bond
other', '=O (other than above)', '[OX1H0;!$([OX1H0]~[#6X3]);!$([OX1H0]~[#7X3]~[#8])]'],
['Primary amino', '-NH2', '[NX3H2]'], ['Secondary amino acyclic', '>NH (nonring)',
'[NX3H1;!R]'], ['Secondary amino cyclic', '>NH (ring)', '[#7X3H1;R]'], ['Tertiary amino',
'>N- (nonring)', '[#7X3H0;!$([#7](~O)~O)]'], ['Imine acyclic', '-N= (nonring)',
'[#7X2H0;!R]'], ['Imine cyclic', '-N= (ring)', '[#7X2H0;R]'], ['Aldimine', '=NH',
'[#7X2H1]'], ['Cyano', '-CN', '[#6X2]#[#7X1H0]'], ['Nitro', '-NO2',
'[$([#7X3,#7X3+][!#8])](=[O])~[O-]'], ['Thiol', '-SH', '[SX2H]'], ['Thioether acyclic',
'-S- (nonring)', '[#16X2H0;!R]'], ['Thioether cyclic', '-S- (ring)', '[#16X2H0;R]']]
Metadata for the Joback groups. The first element is the group name; the second is the group symbol; and the
third is the SMARTS matching string.
thermo.group_contribution.joback.J_BIGGS_JOBACK_SMARTS_id_dict = {1: '[CX4H3]', 2:
'[!R;CX4H2]', 3: '[!R;CX4H]', 4: '[!R;CX4H0]', 5: '[CX3H2]', 6:
'[!R;CX3H1;!$([CX3H1](=O))]', 7: '[$([!R;CX3H0]);!$([!R;CX3H0]=[#8])]', 8:
'[$([CX2H0](=*)=*)]', 9: '[$([CX2H1]#[!#7])]', 10: '[$([CX2H0]#[!#7])]', 11: '[R;CX4H2]',
12: '[R;CX4H]', 13: '[R;CX4H0]', 14: '[R;CX3H1,cX3H1]', 15:
'[$([R;CX3H0]);!$([R;CX3H0]=[#8])]', 16: '[F]', 17: '[Cl]', 18: '[Br]', 19: '[I]', 20:
'[OX2H;!$([OX2H]-[#6]=[O]);!$([OX2H]-a)]', 21: '[$([OX2H]-a)]', 22:
'[OX2H0;!R;!$([OX2H0]-[#6]=[#8])]', 23: '[#8X2H0;R;!$([#8X2H0]~[#6]=[#8])]', 24:
'[$([CX3H0](=[OX1]));!$([CX3](=[OX1])-[OX2]);!R]=O', 25:
'[$([#6X3H0](=[OX1]));!$([#6X3](=[#8X1])~[#8X2]);R]=O', 26: '[CX3H1](=O)', 27:
'[OX2H]-[C]=O', 28: '[#6X3H0;!$([#6X3H0](~O)(~O)(~O))](=[#8X1])[#8X2H0]', 29:
'[OX1H0;!$([OX1H0]~[#6X3]);!$([OX1H0]~[#7X3]~[#8])]', 30: '[NX3H2]', 31: '[NX3H1;!R]',
32: '[#7X3H1;R]', 33: '[#7X3H0;!$([#7](~O)~O)]', 34: '[#7X2H0;!R]', 35: '[#7X2H0;R]', 36:
'[#7X2H1]', 37: '[#6X2]#[#7X1H0]', 38: '[$([#7X3,#7X3+][!#8])](=[O])~[O-]', 39: '[SX2H]',
40: '[#16X2H0;!R]', 41: '[#16X2H0;R]'}

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7.38 Fedors Group Contribution Method (thermo.group_contribution.fedors)

This module contains an implementation of the Fedors group-contribution method. This functionality requires the
RDKit library to work.
thermo.group_contribution.Fedors(mol)
Estimate the critical volume of a molecule using the Fedors [1] method, which is a basic group contribution
method that also uses certain bond count features and the number of different types of rings.
Parameters
mol [str or rdkit.Chem.rdchem.Mol, optional] Smiles string representing a chemical or a rdkit
molecule, [-]
Returns
Vc [float] Estimated critical volume, [m^3/mol]
status [str] A string holding an explanation of why the molecule failed to be fragmented, if it
fails; ‘OK’ if it suceeds, [-]
unmatched_atoms [bool] Whether or not all atoms in the molecule were matched successfully;
if this is True, the results should not be trusted, [-]
unrecognized_bond [bool] Whether or not all bonds in the molecule were matched successfully;
if this is True, the results should not be trusted, [-]
unrecognized_ring_size [bool] Whether or not all rings in the molecule were matched success-
fully; if this is True, the results should not be trusted, [-]

Notes

Raises an exception if rdkit is not installed, or smi or rdkitmol is not defined.

References

[1], [2]

Examples

Example for sec-butanol in [2]:

>>> Vc, status, _, _, _ = Fedors('CCC(C)O')

>>> Vc, status
(0.000274024, 'OK')

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7.39 Wilson-Jasperson Group Contribution Method

(thermo.group_contribution.wilson_jasperson)

This module contains an implementation of the Wilson-Jasperson group-contribution method. This functionality re-
quires the RDKit library to work.
thermo.group_contribution.Wilson_Jasperson(mol, Tb, second_order=True)
Estimate the critical temperature and pressure of a molecule using the molecule itself, and a known or estimated
boiling point using the Wilson-Jasperson method.
Parameters
mol [str or rdkit.Chem.rdchem.Mol, optional] Smiles string representing a chemical or a rdkit
molecule, [-]
Tb [float] Known or estimated boiling point, [K]
second_order [bool] Whether to use the first order method (False), or the second order method,
[-]
Returns
Tc [float] Estimated critical temperature, [K]
Pc [float] Estimated critical pressure, [Pa]
missing_Tc_increments [bool] Whether or not there were missing atoms for the Tc calculation,
[-]
missing_Pc_increments [bool] Whether or not there were missing atoms for the Pc calculation,
[-]

Notes

Raises an exception if rdkit is not installed, or smi or rdkitmol is not defined.

Calculated values were published in [3] for 448 compounds, as calculated by NIST TDE. There appear to be
further modifications to the method in NIST TDE, as ~25% of values have differences larger than 5 K.

References

[1], [2], [3]

Examples

Example for 2-ethylphenol in [2]:

>>> Tc, Pc, _, _ = Wilson_Jasperson('CCC1=CC=CC=C1O', Tb=477.67)

>>> (Tc, Pc)
(693.567, 3743819.6667)
>>> Tc, Pc, _, _ = Wilson_Jasperson('CCC1=CC=CC=C1O', Tb=477.67, second_order=False)
>>> (Tc, Pc)
(702.883, 3794106.49)

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 CHAPTER

EIGHT

EXAMPLE USES OF THERMO

The following Jupyter notebooks show some of the many calculations that can be done with Thermo.
These problems often make use of fluids, ht, chemicals, and pint so make sure you have them installed! More details
on the unit handling library can be found at fluids.units.

8.1 Working with Heat Transfer Fluids - Therminol LT

Heat transfer fluids are pure species or chemical mixtures with specially tailored properties that make them suitable
for use in heat exchangers. Usually this means not fouling, requiring little heat transfer area because of a high heat
capacity, thermal conductivity, and potentially high density and low flammability.
Therminol LT is a fluid chosen for the demonstration. It is in fact a pure chemical, 1,2-diethylbenzene.
The data comes from therminol itself, in the following PDF.
https://web.archive.org/web/20210615044602/https://www.therminol.com/sites/therminol/files/documents/TF-
8726_Therminol_LT.pdf
[1]: from fluids.core import C2K, F2K
from fluids.constants import R
import numpy as np
from chemicals import rho_to_Vm, Vm_to_rho, property_mass_to_molar, omega_definition,␣
˓→simple_formula_parser, similarity_variable, molecular_weight

from thermo import (TDependentProperty, VaporPressure, VolumeLiquid,␣

˓→ChemicalConstantsPackage, PropertyCorrelationsPackage,

HeatCapacityLiquid, HeatCapacityGas, ThermalConductivityLiquid,

ThermalConductivityGas, ViscosityGas, ViscosityLiquid,␣
˓→EnthalpyVaporization,

SurfaceTension)
name = '1,2-diethylbenzene'
CAS = "25340-17-4"
formula = "C10H14"
atoms = simple_formula_parser(formula)
sv = similarity_variable(atoms)
MW = molecular_weight(atoms)

Tc = 377.0 + 273.15
Pc = 34.5e5
rhoc_mass = 298.0 # kg/m^3
Vc = rho_to_Vm(rhoc_mass, MW)
Zc = Pc*Vc/(R*Tc)
(continues on next page)

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Tm = C2K(-75.0)

Ts = [-73, -62, -51, -40, -29, -18, -7, 4, 16, 27, 38, 49, 60, 71, 82, 93, 104, 116, 127,
˓→ 138, 149, 160, 171, 181, 182, 193, 204, 216, 227, 238, 249, 260, 271, 282, 293, 304,␣

˓→316]

Ts = [C2K(v) for v in Ts]

Psats = [ 0.002, 0.006, 0.016, 0.038, 0.084, 0.175, 0.345, 0.649, 1.17, 2.02, 3.37, 5.43,
˓→ 8.51, 13.0, 19.3, 28.1, 40.1, 56.1, 77.1, 101, 104, 139, 183, 237, 304, 386, 484, 601,

˓→ 740, 904, 1090, 1310, 1570]

Psats = [v*1e3 for v in Psats] # kPa to Pa

Ts_Psats = Ts[len(Ts)-len(Psats):]

# Obtain the acentric factor from linear interpolation for convenience

Psat_07 = float(np.interp(0.7*Tc, Ts_Psats, Psats))
omega = omega_definition(Psat_07, Pc)

# Interpolate on pressure to find the normal boiling point

Tb = float(np.interp(101325.0, Psats, Ts_Psats))

rhols_mass = [938, 930, 921, 913, 904, 896, 887, 878, 869, 860, 852, 843, 833, 824, 815,␣
˓→806, 796, 786, 776, 766, 756, 746, 735, 726, 724, 713, 702, 690, 678, 666, 652, 639,␣

˓→625, 610, 594, 576, 558]

Vms = [rho_to_Vm(rho, MW) for rho in rhols_mass]

Cpls_mass = [1.44, 1.48, 1.53, 1.57, 1.61, 1.66, 1.70, 1.74, 1.78, 1.83, 1.87, 1.91, 1.
˓→95, 1.99, 2.03, 2.07, 2.11, 2.15, 2.19, 2.23, 2.27, 2.30, 2.34, 2.38, 2.38, 2.42, 2.46,

˓→ 2.50, 2.54, 2.58, 2.63, 2.67, 2.72, 2.78, 2.84, 2.91, 3.01]

Cpls_mass = [v*1000 for v in Cpls_mass] # kJ/(kg*K)

Cpls = [property_mass_to_molar(Cp, MW) for Cp in Cpls_mass] # J/(mol*K)

Cpgs_mass = [0.766, 0.813, 0.860, 0.908, 0.955, 1.002, 1.049, 1.095, 1.142, 1.188, 1.234,
˓→ 1.280, 1.325, 1.370, 1.415, 1.459, 1.503, 1.547, 1.590, 1.634, 1.676, 1.719, 1.761, 1.

˓→799, 1.803, 1.845, 1.886, 1.928, 1.970, 2.012, 2.055, 2.099, 2.144, 2.191, 2.241, 2.

˓→297, 2.362]

Cpgs_mass = [v*1000 for v in Cpgs_mass] # kJ/(kg*K)

Cpgs = [property_mass_to_molar(Cp, MW) for Cp in Cpgs_mass] # J/(mol*K)

kls = [0.1426, 0.1405, 0.1384, 0.1362, 0.1341, 0.1320, 0.1298, 0.1277, 0.1255, 0.1233, 0.
˓→1212, 0.1190, 0.1168, 0.1146, 0.1124, 0.1102, 0.1080, 0.1058, 0.1036, 0.1013, 0.0991,␣

˓→0.0968, 0.0946, 0.0926, 0.0923, 0.0901, 0.0878, 0.0855, 0.0832, 0.0810, 0.0786, 0.0763,

˓→ 0.0740, 0.0717, 0.0694, 0.0670, 0.0647]

muls = [10.09, 6.03, 3.99, 2.84, 2.13, 1.67, 1.35, 1.12, 0.947, 0.814, 0.708, 0.624, 0.
˓→554, 0.496, 0.447, 0.405, 0.369, 0.338, 0.310, 0.286, 0.265, 0.246, 0.229, 0.215, 0.

˓→213, 0.199, 0.187, 0.175, 0.165, 0.155, 0.146, 0.138, 0.131, 0.124, 0.117, 0.112, 0.

˓→106]

muls = [v*1e-3 for v in muls] # mPa*s to Pa*s

Hvaps_mass = [492.7, 485.2, 477.8, 470.4, 463.0, 455.7, 448.5, 441.3, 434.1, 427.0, 420.
˓→0, 412.9, 405.9, 399.0, 392.1, 385.2, 378.4, 371.6, 364.7, 357.9, 351.0, 344.1, 337.2,␣

(continues
˓→330.9, 330.1, 323.0, 315.7, 308.2, 300.5, 292.5, 284.3, 275.6, 266.4, 256.7, on next page)
246.2,␣
˓→234.7, 221.8]

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(continued from previous page)

Hvaps_mass = [v*1000 for v in Hvaps_mass] # kJ/(kg)
Hvaps = [property_mass_to_molar(Hvap, MW) for Hvap in Hvaps_mass] # J/(mol)

kgs = [ 0.0051, 0.0057, 0.0063, 0.0069, 0.0075, 0.0082, 0.0088, 0.0095, 0.0101, 0.0108,␣
˓→0.0115, 0.0122, 0.0130, 0.0137, 0.0144, 0.0152, 0.0160, 0.0168, 0.0176, 0.0184, 0.0192,

˓→ 0.0200, 0.0209, 0.0216, 0.0217, 0.0226, 0.0235, 0.0244, 0.0253, 0.0262, 0.0272, 0.

˓→0281, 0.0291, 0.0301, 0.0310, 0.0321, 0.0331]

mugs = [0.00434, 0.00458, 0.00482, 0.00506, 0.00530, 0.00554, 0.00578, 0.00603, 0.00628,␣
˓→0.00652, 0.00677, 0.00702, 0.00727, 0.00752, 0.00777, 0.00802, 0.00828, 0.00853, 0.

˓→00878, 0.00903, 0.00928, 0.00952, 0.00977, 0.01000, 0.01002, 0.01027, 0.01051, 0.01076,

˓→ 0.01100, 0.01124, 0.01148, 0.01172, 0.01196, 0.01220, 0.01243, 0.01267, 0.01290]

mugs = [v*1e-3 for v in mugs] # mPa*s to Pa*s

sigmas = [0.028, 0.0]

sigma_Ts = [298.15, Tc]

prop_kwargs = {'Tc': Tc, 'Pc': Pc, 'Vc': Vc, 'Zc': Zc, 'omega': omega,
'MW': MW, 'Tb': Tb, 'Tm': Tm, 'CASRN': CAS}
prop_kwargs = {} # Comment this out to show the estimation method results

plot_kwargs = {'pts': 30, 'Tmin': Ts[0]}

Now that the data has been added into Python objects, we can fit them to equations. The plots below show how good
the fits are.

[2]: source = 'TB7239175B'

plot = True
PsatObj = VaporPressure(**prop_kwargs)
PsatObj.fit_add_model(Ts=Ts_Psats, data=Psats, model='DIPPR101', name=source)

VolLiqObj = VolumeLiquid(**prop_kwargs)
VolLiqObj.fit_add_model(Ts=Ts, data=Vms, model='DIPPR100', name=source)

CpLiqObj = HeatCapacityLiquid(**prop_kwargs)
CpLiqObj.fit_add_model(Ts=Ts, data=Cpls, model='DIPPR100', name=source)

CpGasObj = HeatCapacityGas(**prop_kwargs)
CpGasObj.fit_add_model(Ts=Ts, data=Cpgs, model='DIPPR100', name=source)

MuLiqObj = ViscosityLiquid(**prop_kwargs)
MuLiqObj.fit_add_model(Ts=Ts, data=muls, model='mu_TDE', name=source)

MuGasObj = ViscosityGas(**prop_kwargs)
MuGasObj.fit_add_model(Ts=Ts, data=mugs, model='DIPPR100', name=source)

KGasObj = ThermalConductivityGas(**prop_kwargs)
KGasObj.fit_add_model(Ts=Ts, data=kgs, model='DIPPR100', name=source)

KLiqObj = ThermalConductivityLiquid(**prop_kwargs)
KLiqObj.fit_add_model(Ts=Ts, data=kls, model='DIPPR100', name=source)
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(continued from previous page)

HvapObj = EnthalpyVaporization(**prop_kwargs)
HvapObj.fit_add_model(Ts=Ts, data=Hvaps, model_kwargs={'Tc': Tc}, model='PPDS12',␣
˓→name=source)

SigmaObj = SurfaceTension(**prop_kwargs)
SigmaObj.fit_add_model(Ts=sigma_Ts, data=sigmas, model_kwargs={'Tc': Tc}, model='linear',
˓→ name=source)

if plot:
PsatObj.plot_T_dependent_property(axes='semilogy', **plot_kwargs)
VolLiqObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
CpLiqObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
CpGasObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
MuLiqObj.plot_T_dependent_property(axes='semilogy', **plot_kwargs)
MuGasObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
KGasObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
KLiqObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
HvapObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
SigmaObj.plot_T_dependent_property(axes='plot', **plot_kwargs)
/home/caleb/.local/lib/python3.11/site-packages/scipy/optimize/_minpack_py.py:492:␣
˓→RuntimeWarning: Number of calls to function has reached maxfev = 500.

warnings.warn(errors[info][0], RuntimeWarning)

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[3]: Vml_60F = VolLiqObj(F2K(60), None)

rhol_60Fs_mass = Vm_to_rho(Vml_60F, MW)

Vml_STP = VolLiqObj(298.15, None)

rhol_STPs_mass = Vm_to_rho(Vml_STP, MW)

constants = ChemicalConstantsPackage(Tcs=[Tc], Pcs=[Pc], Vcs=[Vc], Zcs=[Zc],␣

˓→omegas=[omega], MWs=[MW],

Vml_60Fs=[Vml_60F], rhol_60Fs=[1/Vml_60F], rhol_

˓→60Fs_mass=[rhol_60Fs_mass],

Vml_STPs=[Vml_STP], rhol_STPs_mass=[rhol_STPs_mass],
similarity_variables=[sv])
correlations = PropertyCorrelationsPackage(constants=constants, VaporPressures=[PsatObj],
˓→ VolumeLiquids=[VolLiqObj],

HeatCapacityLiquids=[CpLiqObj],␣
˓→HeatCapacityGases=[CpGasObj],

ViscosityLiquids=[MuLiqObj],␣
˓→ViscosityGases=[MuGasObj],

ThermalConductivityGases=[KGasObj],␣
˓→ThermalConductivityLiquids=[KLiqObj],

EnthalpyVaporizations=[HvapObj],␣
˓→SurfaceTensions=[SigmaObj])

Now that the ChemicalConstantsPackage and PropertyCorrelationsPackage have been created, we are ready to make

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packages and do calculations with them.

[4]: from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas, FlashPureVLS

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_

˓→kwargs=eos_kwargs)

gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher_PR = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

print(flasher_PR.flash(T=300, P=1e5))
<EquilibriumState, T=300.0000, P=100000.0000, zs=[1.0], betas=[1.0], phases=[<CEOSLiquid,
˓→ T=300 K, P=100000 Pa>]>

[5]: from thermo.phases import GibbsExcessLiquid, IdealGas

liquid = GibbsExcessLiquid(VaporPressures=correlations.VaporPressures,␣
˓→VolumeLiquids=correlations.VolumeLiquids,

HeatCapacityGases=correlations.HeatCapacityGases, equilibrium_basis=
˓→'Psat')

gas = IdealGas(HeatCapacityGases=correlations.HeatCapacityGases)
flasher_ideal = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid],␣
˓→solids=[])

print(flasher_ideal.flash(T=300, P=1e5))
<EquilibriumState, T=300.0000, P=100000.0000, zs=[1.0], betas=[1.0], phases=[
˓→<GibbsExcessLiquid, T=300 K, P=100000 Pa>]>

Using a thermodynamically consistent model is much more challenging than directly predicting a property. Liquid
heat capacity, heat of vaporization, and density are all particularly challenging properties. The following plots show
the accuracy of the models.

[6]: Cpls_calc_PR = []
Cpls_calc_ideal = []
for T in Ts:
Cpls_calc_PR.append(flasher_PR.flash(T=T, VF=0).Cp())
Cpls_calc_ideal.append(flasher_ideal.flash(T=T, VF=0).Cp())

Hvaps_calc_PR = []
Hvaps_calc_ideal = []
for T in Ts:
Hvaps_calc_PR.append(flasher_PR.flash(T=T, VF=1).H() - flasher_PR.flash(T=T, VF=0).
˓→H())

Hvaps_calc_ideal.append(flasher_ideal.flash(T=T, VF=1).H() - flasher_ideal.flash(T=T,

˓→ VF=0).H())

Vl_calc_PR = []
Vl_calc_ideal = []
for T in Ts:
Vl_calc_PR.append(flasher_PR.flash(T=T, VF=0).V())
Vl_calc_ideal.append(flasher_ideal.flash(T=T, VF=0).V())

[7]: import matplotlib.pyplot as plt

plt.plot(Ts, Hvaps, label='Data')
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(continued from previous page)

plt.plot(Ts, Hvaps_calc_PR, label='PR')
plt.plot(Ts, Hvaps_calc_ideal, label='ideal')
plt.xlabel("Temperature [K]")
plt.ylabel("Heat of Vaporiation [J/mol]")
plt.legend()
plt.show()

[8]: import matplotlib.pyplot as plt

plt.plot(Ts, Cpls, label='Data')
plt.plot(Ts, Cpls_calc_PR, label='PR')
plt.plot(Ts, Cpls_calc_ideal, label='ideal')
plt.xlabel("Temperature [K]")
plt.ylabel("Liquid heat capacity [J/mol/K]")
plt.legend()
plt.show()

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[9]: import matplotlib.pyplot as plt

plt.plot(Ts, Vms, label='Data')
plt.plot(Ts, Vl_calc_PR, label='PR')
plt.plot(Ts, Vl_calc_ideal, 'x', label='ideal')
plt.xlabel("Temperature [K]")
plt.ylabel("Molar volume [m^3/mol]")
plt.legend()
plt.show()

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8.2 Validating Flash Calculations

Finding the solution to multiphase equilibrium calculations is challenging and the topic of continuing research. Many
commercial packages offer users a great deal of confidence in their answers, but can they be trusted? Thermo can be
used to validate the results from other software or identify defects in them.
The following example uses a natural gas mixture two pseudocomponents C7-C16 and C17+. The properties of pure
components are taken from Thermo. To do a perfect comparison, the critical properties from other software packages
should be substituted into Thermo. This is example S3 from Fonseca-Pérez (2021). The kijs are from Harding and
Floudas (2000), and the original pseudocomponents are from Nagarajan, Cullick, and Griewank (1991).
Fonseca-Pérez, R. M., A. Bonilla-Petriciolet, J. C. Tapia-Picazo, and J. E. Jaime-Leal. “A Reconsideration on the
Resolution of Phase Stability Analysis Using Stochastic Global Optimization Methods: Proposal of a Reliable Set
of Benchmark Problems.” Fluid Phase Equilibria 548 (November 15, 2021): 113180. https://doi.org/10.1016/j.fluid.
2021.113180.
Harding, S. T., and C. A. Floudas. “Phase Stability with Cubic Equations of State: Global Optimization Approach.”
AIChE Journal 46, no. 7 (July 1, 2000): 1422–40. https://doi.org/10.1002/aic.690460715.
Nagarajan, N. R., A. S. Cullick, and A. Griewank. “New Strategy for Phase Equilibrium and Critical Point Calculations
by Thermodynamic Energy Analysis. Part I. Stability Analysis and Flash.” Fluid Phase Equilibria 62, no. 3 (January
1, 1991): 191–210. https://doi.org/10.1016/0378-3812(91)80010-S.
[1]: from thermo import *
from scipy.constants import atm
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(continued from previous page)

pure_constants = ChemicalConstantsPackage.constants_from_IDs(
['methane', 'ethane', 'propane', 'n-butane', 'n-pentane', 'n-hexane'])

pseudos = ChemicalConstantsPackage(Tcs=[606.28,825.67], Pcs=[25.42*atm, 14.39*atm],

omegas=[0.4019, 0.7987], MWs=[140.0, 325.0])
constants = pure_constants + pseudos

properties = PropertyCorrelationsPackage(constants=constants)

T = 353
P = 38500e3
zs = [0.7212, 0.09205, 0.04455, 0.03123, 0.01273, 0.01361, 0.07215, 0.01248]

kijs = [[0.0, 0.002, 0.017, 0.015, 0.02, 0.039, 0.05, 0.09],

[0.002, 0.0, 0.0, 0.025, 0.01, 0.056, 0.04, 0.055],
[0.017, 0.0, 0.0, 0.0, 0.0, 0.0, 0.01, 0.01],
[0.015, 0.025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
[0.02, 0.01, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
[0.039, 0.056, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
[0.05, 0.04, 0.01, 0.0, 0.0, 0.0, 0.0, 0.0],
[0.09, 0.055, 0.01, 0.0, 0.0, 0.0, 0.0, 0.0]]

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas,␣

˓→kijs=kijs)

gas = CEOSGas(PRMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,␣

˓→P=P, zs=zs)

liq = CEOSLiquid(PRMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,␣

˓→P=P, zs=zs)

liq2 = CEOSLiquid(PRMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,

˓→ P=P, zs=zs)

phase_list = [gas, liq, liq]

flashN = FlashVLN(constants, properties, liquids=[liq, liq2], gas=gas)

# flashN.PT_SS_TOL = 1e-18
res = flashN.flash(T=T, P=P, zs=zs)
print('There are %s phases present' %(res.phase_count))
print('Mass densities of each liquid are %f and %f kg/m^3' %(res.liquid0.rho_mass(),␣
˓→res.liquid0.rho_mass()))

There are 2 phases present

Mass densities of each liquid are 527.867861 and 527.867861 kg/m^3

[2]: import numpy as np

max_fugacity_err = np.max(np.abs(1-np.array(res.liquid0.fugacities())/res.liquid1.
˓→fugacities()))

print('The maximum relative difference in fugacity is %e.' %(max_fugacity_err,))

The maximum relative difference in fugacity is 2.773985e-07.

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8.3 High Molecular Weight Petroleum Pseudocomponents

Thermo is a general phase equilibrium engine, and if the user provides enough properties for the components, there is
no issue adding your own components. In this basic example below, a made-up extended gas analysis is used to specify
a gas consisting of the standard real components and three heavier fractions, C10+, C12+ and C15+.
A bare minimum of basic properties are estimated using the Kesler-Lee method (1976), and the estimated fraction
molecular weights are turned into atomic compositions. The heat capacities of each pseudocomponent is found with
the similarity variable concept of Lastovka and Shaw (2013) based on atomic composition.
This example ends with calculating a flash at 270 Kelvin and 1 bar.
[1]: from math import log, exp
import numpy as np
from scipy.constants import psi
from thermo import *
from chemicals import *

def Tc_Kesler_Lee_SG_Tb(SG, Tb):

r'''Estimates critical temperature of a hydrocarbon compound or petroleum
fraction using only its specific gravity and boiling point, from
[1]_ as presented in [2]_.

.. math::
T_c = 341.7 + 811.1SG + [0.4244 + 0.1174SG]T_b
+ \frac{[0.4669 - 3.26238SG]10^5}{T_b}

Parameters
----------
SG : float
Specific gravity of the fluid at 60 degrees Farenheight [-]
Tb : float
Boiling point the fluid [K]

Returns
-------
Tc : float
Estimated critical temperature [K]

Notes
-----
Model shows predictions for Tc, Pc, MW, and omega.
Original units in degrees Rankine.

Examples
--------
Example 2.2 from [2]_, but with K instead of R.

>>> Tc_Kesler_Lee_SG_Tb(0.7365, 365.555)

545.0124354151242

References
----------
.. [1] Kesler, M. G., and B. I. Lee. "Improve Prediction of Enthalpy of
(continues on next page)

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(continued from previous page)

Fractions." Hydrocarbon Processing (March 1976): 153-158.
.. [2] Ahmed, Tarek H. Equations of State and PVT Analysis: Applications
for Improved Reservoir Modeling. Gulf Pub., 2007.
'''
Tb = 9/5.*Tb # K to R
Tc = 341.7 + 811.1*SG + (0.4244 + 0.1174*SG)*Tb + ((0.4669 - 3.26238*SG)*1E5)/Tb
Tc = 5/9.*Tc # R to K
return Tc

def Pc_Kesler_Lee_SG_Tb(SG, Tb):

r'''Estimates critical pressure of a hydrocarbon compound or petroleum
fraction using only its specific gravity and boiling point, from
[1]_ as presented in [2]_.

.. math::
\ln(P_c) = 8.3634 - \frac{0.0566}{SG} - \left[0.24244 + \frac{2.2898}
{SG} + \frac{0.11857}{SG^2}\right]10^{-3}T_b
+ \left[1.4685 + \frac{3.648}{SG} + \frac{0.47227}{SG^2}\right]
10^{-7}T_b^2-\left[0.42019 + \frac{1.6977}{SG^2}\right]10^{-10}T_b^3

Parameters
----------
SG : float
Specific gravity of the fluid at 60 degrees Farenheight [-]
Tb : float
Boiling point the fluid [K]

Returns
-------
Pc : float
Estimated critical pressure [Pa]

Notes
-----
Model shows predictions for Tc, Pc, MW, and omega.
Original units in degrees Rankine and psi.

Examples
--------
Example 2.2 from [2]_, but with K instead of R and Pa instead of psi.

>>> Pc_Kesler_Lee_SG_Tb(0.7365, 365.555)

3238323.346840464

References
----------
.. [1] Kesler, M. G., and B. I. Lee. "Improve Prediction of Enthalpy of
Fractions." Hydrocarbon Processing (March 1976): 153-158.
.. [2] Ahmed, Tarek H. Equations of State and PVT Analysis: Applications
for Improved Reservoir Modeling. Gulf Pub., 2007.
'''
Tb = 9/5.*Tb # K to R
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Pc = exp(8.3634 - 0.0566/SG - (0.24244 + 2.2898/SG + 0.11857/SG**2)*1E-3*Tb
+ (1.4685 + 3.648/SG + 0.47227/SG**2)*1E-7*Tb**2
-(0.42019 + 1.6977/SG**2)*1E-10*Tb**3)
Pc = Pc*psi
return Pc

def MW_Kesler_Lee_SG_Tb(SG, Tb):

r'''Estimates molecular weight of a hydrocarbon compound or petroleum
fraction using only its specific gravity and boiling point, from
[1]_ as presented in [2]_.

.. math::
MW = -12272.6 + 9486.4SG + [4.6523 - 3.3287SG]T_b + [1-0.77084SG
- 0.02058SG^2]\left[1.3437 - \frac{720.79}{T_b}\right]\frac{10^7}{T_b}
+ [1-0.80882SG + 0.02226SG^2][1.8828 - \frac{181.98}{T_b}]
\frac{10^{12}}{T_b^3}

Parameters
----------
SG : float
Specific gravity of the fluid at 60 degrees Farenheight [-]
Tb : float
Boiling point the fluid [K]

Returns
-------
MW : float
Estimated molecular weight [g/mol]

Notes
-----
Model shows predictions for Tc, Pc, MW, and omega.
Original units in degrees Rankine.

Examples
--------
Example 2.2 from [2]_, but with K instead of R and Pa instead of psi.

>>> MW_Kesler_Lee_SG_Tb(0.7365, 365.555)

98.70887589833501

References
----------
.. [1] Kesler, M. G., and B. I. Lee. "Improve Prediction of Enthalpy of
Fractions." Hydrocarbon Processing (March 1976): 153-158.
.. [2] Ahmed, Tarek H. Equations of State and PVT Analysis: Applications
for Improved Reservoir Modeling. Gulf Pub., 2007.
'''
Tb = 9/5.*Tb # K to R
MW = (-12272.6 + 9486.4*SG + (4.6523 - 3.3287*SG)*Tb + (1.-0.77084*SG - 0.
˓→02058*SG**2)*

(1.3437 - 720.79/Tb)*1E7/Tb + (1.-0.80882*SG + 0.02226*SG**2)*

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(continued from previous page)

(1.8828 - 181.98/Tb)*1E12/Tb**3)
return MW

def omega_Kesler_Lee_SG_Tb_Tc_Pc(SG, Tb, Tc=None, Pc=None):

r'''Estimates accentric factor of a hydrocarbon compound or petroleum
fraction using only its specific gravity and boiling point, from
[1]_ as presented in [2]_. If Tc and Pc are provided, the Kesler-Lee
routines for estimating them are not used.

For Tbr > 0.8:

.. math::
\omega = -7.904 + 0.1352K - 0.007465K^2 + 8.359T_{br}
+ ([1.408-0.01063K]/T_{br})

Otherwise:
.. math::
\omega = \frac{-\ln\frac{P_c}{14.7} - 5.92714 + \frac{6.09648}{T_{br}}
+ 1.28862\ln T_{br} - 0.169347T_{br}^6}{15.2518 - \frac{15.6875}{T_{br}}
- 13.4721\ln T_{br} + 0.43577T_{br}^6}

K = \frac{T_b^{1/3}}{SG}

T_{br} = \frac{T_b}{T_c}

Parameters
----------
SG : float
Specific gravity of the fluid at 60 degrees Farenheight [-]
Tb : float
Boiling point the fluid [K]
Tc : float, optional
Estimated critical temperature [K]
Pc : float, optional
Estimated critical pressure [Pa]

Returns
-------
omega : float
Acentric factor [-]

Notes
-----
Model shows predictions for Tc, Pc, MW, and omega.
Original units in degrees Rankine and psi.

Examples
--------
Example 2.2 from [2]_, but with K instead of R and Pa instead of psi.

>>> omega_Kesler_Lee_SG_Tb_Tc_Pc(0.7365, 365.555, 545.012, 3238323.)

0.306392118159797

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(continued from previous page)

References
----------
.. [1] Kesler, M. G., and B. I. Lee. "Improve Prediction of Enthalpy of
Fractions." Hydrocarbon Processing (March 1976): 153-158.
.. [2] Ahmed, Tarek H. Equations of State and PVT Analysis: Applications
for Improved Reservoir Modeling. Gulf Pub., 2007.
'''
if Tc is None:
Tc = Tc_Kesler_Lee_SG_Tb(SG, Tb)
if Pc is None:
Pc = Pc_Kesler_Lee_SG_Tb(SG, Tb)
Tb = 9/5.*Tb # K to R
Tc = 9/5.*Tc # K to R
K = Tb**(1/3.)/SG
Tbr = Tb/Tc
if Tbr > 0.8:
omega = -7.904 + 0.1352*K - 0.007465*K**2 + 8.359*Tbr + ((1.408-0.01063*K)/Tbr)
else:
omega = ((-log(Pc/101325.) - 5.92714 + 6.09648/Tbr + 1.28862*log(Tbr)
- 0.169347*Tbr**6) / (15.2518 - 15.6875/Tbr - 13.4721*log(Tbr) +0.43577*Tbr**6))
return omega

[2]: # Basic composition and names. All pure component properties are obtained from Chemicals␣
˓→and Thermo.

pure_constants = ChemicalConstantsPackage.constants_from_IDs(
['water', 'hydrogen', 'helium', 'nitrogen', 'carbon dioxide', 'hydrogen sulfide',
˓→'methane',

'ethane', 'propane', 'isobutane', 'n-butane', 'isopentane', 'n-pentane', 'hexane',

'heptane', 'octane', 'nonane'])
pure_fractions = [.02, .00005, .00018, .009, .02, .002, .82, .08, .031,
.009, .0035, .0033, .0003, .0007, .0004, .00005, .00002]

[3]: pseudo_names = ['C10-C11', 'C12-C14', 'C15+']

pseudo_carbon_numbers = [10.35, 12.5, 16.9]
pseudo_SGs = [.73, .76, .775] # Specific gravity values are based of the alkane series
pseudo_Tbs = [447, 526, 589]

# Using the estimation methods defined earlier, we obtain some critical properties
pseudo_Tcs = [Tc_Kesler_Lee_SG_Tb(SG, Tb) for SG, Tb in zip(pseudo_SGs, pseudo_Tbs)]
pseudo_Pcs = [Pc_Kesler_Lee_SG_Tb(SG, Tb) for SG, Tb in zip(pseudo_SGs, pseudo_Tbs)]
pseudo_MWs = [MW_Kesler_Lee_SG_Tb(SG, Tb) for SG, Tb in zip(pseudo_SGs, pseudo_Tbs)]
pseudo_omegas = [omega_Kesler_Lee_SG_Tb_Tc_Pc(SG, Tb) for SG, Tb in zip(pseudo_SGs,␣
˓→pseudo_Tbs)]

# Estimate the hydroen counts

hydrogen_counts = [(MW - C*periodic_table.C.MW)/periodic_table.H.MW
for C, MW in zip(pseudo_carbon_numbers, pseudo_MWs)]
# Get the atomic compositions
pseudo_atoms = [{'C': C, 'H': H} for C, H in zip(pseudo_carbon_numbers, hydrogen_counts)]
# Calculate the similarity variable of each species
similarity_variables = [similarity_variable(atoms=atoms) for atoms in pseudo_atoms]
(continues on next page)

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(continued from previous page)

pseudo_fractions = [.0003, .00015, .00005]

[4]: pseudos = ChemicalConstantsPackage(names=pseudo_names, MWs=pseudo_MWs, Tbs=pseudo_Tbs,

atomss=pseudo_atoms,
Tcs=pseudo_Tcs, Pcs=pseudo_Pcs, omegas=pseudo_omegas,
similarity_variables=similarity_variables)
# Add the pure components and the pseudocomponents to create a new package of constant␣
˓→values

# which will be used by the phase and flash objects

constants = pure_constants + pseudos
# Obtain the temperature and pressure dependent objects
properties = PropertyCorrelationsPackage(constants=constants)
# This is the feed composition
zs = normalize(pure_fractions + pseudo_fractions)
T = 270 # K
P = 1e5 # bar

[5]: kijs = np.zeros((constants.N, constants.N)).tolist() # kijs left as zero in this example

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas,␣
˓→kijs=kijs)

# The API SRK equation of state is used, but other cubic equations of state can be uesd␣
˓→instead

gas = CEOSGas(APISRKMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,

˓→ P=P, zs=zs)

liq = CEOSLiquid(APISRKMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases,␣

˓→T=T, P=P, zs=zs)

liq2 = CEOSLiquid(APISRKMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases,␣

˓→T=T, P=P, zs=zs)

phase_list = [gas, liq, liq]

# Set up the three phase flash engine

flashN = FlashVLN(constants, properties, liquids=[liq, liq2], gas=gas)

[6]: # Do the flash, and get some properties

res = flashN.flash(T=T, P=P, zs=zs)
res.phase_count, res.gas_beta, res.liquids_betas
[6]: (3, 0.9827041561275567, [0.016838840039984482, 0.00045700383245886604])

[7]: res.H(), res.Cp_mass(), res.MW(), res.gas.mu(), res.gas.k()

[7]: (-1961.5089633224945,
1989.3915447041693,
19.675910651652533,
1.0015480015807005e-05,
0.027074133060773903)

[8]: res.heaviest_liquid.rho_mass(), res.lightest_liquid.rho_mass()

[8]: (769.2525386053419, 599.2086838769081)

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8.4 Performing Large Numbers of Calculations with Thermo in Paral-

lel

A common request is to obtain a large number of properties from Thermo at once. Thermo is not NumPy - it cannot
just automatically do all of the calculations in parallel.
If you have a specific property that does not require phase equilibrium calculations to obtain, it is possible to use
the chemicals.numba interface to in your own numba-accelerated code. https://chemicals.readthedocs.io/chemicals.
numba.html
For those cases where lots of flashes are needed, your best bet is to brute force it - use multiprocessing (and maybe a
beefy machine) to obtain the results faster. The following code sample uses joblib to facilitate the calculation. Note
that joblib won’t show any benefits on sub-second calculations. Also note that the threading backend of joblib will
not offer any performance improvements due to the CPython GIL.

[1]: import numpy as np

from thermo import *
from chemicals import *

constants, properties = ChemicalConstantsPackage.from_IDs(

['methane', 'ethane', 'propane', 'isobutane', 'n-butane', 'isopentane',
'n-pentane', 'hexane', 'heptane', 'octane', 'nonane', 'nitrogen'])
T, P = 200, 5e6
zs = [.8, .08, .032, .00963, .0035, .0034, .0003, .0007, .0004, .00005, .00002, .07]
eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
gas = CEOSGas(SRKMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,␣
˓→P=P, zs=zs)

liq = CEOSLiquid(SRKMIX, eos_kwargs, HeatCapacityGases=properties.HeatCapacityGases, T=T,

˓→ P=P, zs=zs)

# Set up a two-phase flash engine, ignoring kijs

flasher = FlashVL(constants, properties, liquid=liq, gas=gas)

# Set a composition - it could be modified in the inner loop as well

# Do a test flash
flasher.flash(T=T, P=P, zs=zs).gas_beta
[1]: 0.4595970727935113

[2]: def get_properties(T, P):

# This is the function that will be called in parallel
# note that Python floats are faster than numpy floats
res = flasher.flash(T=float(T), P=float(P), zs=zs)
return [res.rho_mass(), res.Cp_mass(), res.gas_beta]

[3]: from joblib import Parallel, delayed

pts = 30
Ts = np.linspace(200, 400, pts)
Ps = np.linspace(1e5, 1e7, pts)
Ts_grid, Ps_grid = np.meshgrid(Ts, Ps)
# processed_data = Parallel(n_jobs=16)(delayed(get_properties)(T, P) for T, P in zip(Ts_
˓→grid.flat, Ps_grid.flat))

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[4]: # Naive loop in Python

%timeit -r 1 -n 1 processed_data = [get_properties(T, P) for T, P in zip(Ts_grid.flat,␣
˓→Ps_grid.flat)]

12 s ± 0 ns per loop (mean ± std. dev. of 1 run, 1 loop each)

[5]: # Use the threading feature of Joblib

# Because the calculation is CPU-bound, the threads do not improve speed and Joblib's␣
˓→overhead slows down the calculation

%timeit -r 1 -n 1 processed_data = Parallel(n_jobs=16, prefer="threads")(delayed(get_

˓→properties)(T, P) for T, P in zip(Ts_grid.flat, Ps_grid.flat))

30.5 s ± 0 ns per loop (mean ± std. dev. of 1 run, 1 loop each)

[6]: # Use the multiprocessing feature of joblib

# We were able to improve the speed by 5x
%timeit -r 1 -n 1 processed_data = Parallel(n_jobs=16, batch_size=30)(delayed(get_
˓→properties)(T, P) for T, P in zip(Ts_grid.flat, Ps_grid.flat))

3.59 s ± 0 ns per loop (mean ± std. dev. of 1 run, 1 loop each)

[7]: # For small multiprocessing jobs, the slowest job can cause a significant delay
# For longer and larger jobs the full benefit of using all cores is shown better.
%timeit -r 1 -n 1 processed_data = Parallel(n_jobs=8, batch_size=30)(delayed(get_
˓→properties)(T, P) for T, P in zip(Ts_grid.flat, Ps_grid.flat))

3.98 s ± 0 ns per loop (mean ± std. dev. of 1 run, 1 loop each)

[8]: # Joblib returns the data as a flat structure, but we can re-construct it into a grid
processed_data = Parallel(n_jobs=16, batch_size=30)(delayed(get_properties)(T, P) for T,␣
˓→P in zip(Ts_grid.flat, Ps_grid.flat))

phase_fractions = np.array([[processed_data[j*pts+i][2] for j in range(pts)] for i in␣

˓→range(pts)])

[9]: # Make a plot to show the results

import matplotlib.pyplot as plt

from matplotlib import ticker, cm
from matplotlib.colors import LogNorm
fig, ax = plt.subplots()
color_map = cm.viridis
im = ax.pcolormesh(Ts_grid, Ps_grid, phase_fractions.T, cmap=color_map)
cbar = fig.colorbar(im, ax=ax)
cbar.set_label('Gas phase fraction')

ax.set_yscale('log')
ax.set_xlabel('Temperature [K]')
ax.set_ylabel('Pressure [Pa]')
plt.show()

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8.5 Creating Nitrogen, oxygen, and nitrogen ternary air system phase
envelope

[1]: from thermo import ChemicalConstantsPackage, CEOSGas, CEOSLiquid, PRMIX, FlashVL

from thermo.interaction_parameters import IPDB

constants, properties = ChemicalConstantsPackage.from_IDs(['oxygen', 'nitrogen', 'argon

˓→'])

kijs = IPDB.get_ip_asymmetric_matrix('ChemSep PR', constants.CASs, 'kij')

eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.omegas,
˓→'kijs': kijs}

gas = CEOSGas(PRMIX, eos_kwargs=eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

liquid = CEOSLiquid(PRMIX, eos_kwargs=eos_kwargs, HeatCapacityGases=properties.

˓→HeatCapacityGases)

flasher = FlashVL(constants, properties, liquid=liquid, gas=gas)

zs = [0.21, 0.78, 0.01]
_ = flasher.plot_TP(zs, Tmin=40, Tmax=130, show=True)

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[2]: _ = flasher.plot_PT(zs, Pmin=1e4, Pmax=3.5e6, show=True)

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[3]: flasher.plot_ternary(T=120)

[4]: flasher.plot_ternary(P=1e5)

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Note: Bubble and dew point calculations can be difficult to converge; not all systems will solve for all conditions.
Not all flash specifications have a unique solution. You are welcome to send these cases to the author but the
library is provided AS IS, with NO SUPPORT.

8.6 Creating Txy, Pxy, and xy diagrams for the binary water ethanol
system with Modified UNIFAC (Dortmund)

[1]: from thermo import *

from thermo.unifac import DOUFSG, DOUFIP2016
# Load constants and properties
constants, properties = ChemicalConstantsPackage.from_IDs(['ethanol', 'water'])
# Objects are initialized at a particular condition
T = 300
P = 1e5
zs = [.5, .5]

# Use Peng-Robinson for the vapor phase

eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.omegas}
gas = CEOSGas(PRMIX, HeatCapacityGases=properties.HeatCapacityGases, eos_kwargs=eos_
˓→kwargs)

# Configure the activity model

GE = UNIFAC.from_subgroups(chemgroups=constants.UNIFAC_Dortmund_groups, version=1, T=T,␣
˓→xs=zs,

interaction_data=DOUFIP2016, subgroups=DOUFSG)
# Configure the liquid model with activity coefficients
liquid = GibbsExcessLiquid(
VaporPressures=properties.VaporPressures,
HeatCapacityGases=properties.HeatCapacityGases,
VolumeLiquids=properties.VolumeLiquids,
GibbsExcessModel=GE,
equilibrium_basis='Psat', caloric_basis='Psat',
T=T, P=P, zs=zs)

# Create a flasher instance, assuming only vapor-liquid behavior

(continues on next page)

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(continued from previous page)

flasher = FlashVL(constants, properties, liquid=liquid, gas=gas)

[2]: # Create a T-xy plot at 1 bar

_ = flasher.plot_Txy(P=1e5, pts=100)

[3]: # Create a P-xy plot at 373 Kelvin

_ = flasher.plot_Pxy(T=373, pts=100)

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[4]: # Create a xy diagram at 373 Kelvin

_ = flasher.plot_xy(T=373, pts=100)

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[5]: # Create a xy diagram at 1 bar

_ = flasher.plot_xy(P=1e5, pts=100)

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8.7 Example 14.2 Joule-Thomson Effect

A stream of nitrogen is expanded from T1 = 300 K, P1 = 200 bar, to 1 bar by a throttling valve. An ideal throttling
valve has the conditions of being adiabatic (no heat loss, energy is conserved); and is either solved using a valve Cv to
solve for pressure or solved with the outlet pressure directly specified.
Calculate the outlet temperature using:
(1) A high precision (helmholtz fundamental) equation of state
(2) The Peng-Robinson equation of state

[1]: # Set the conditions and imports

from scipy.constants import bar
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CoolPropLiquid, CEOSGas,␣
˓→CoolPropGas, FlashPureVLS

fluid = 'nitrogen'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 300.0
P1 = 200*bar
P2 = 1*bar
zs = [1]

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[2]: # Thermo can use CoolProp to provide properties of one or all phases
# For pure species this is quite reliable within the temperature,
# pressure, etc. limits of the EOSs implemented by CoolProp

backend = 'HEOS'
gas = CoolPropGas(backend, fluid, T=T1, P=P1, zs=zs)
liquid = CoolPropLiquid(backend, fluid, T=T1, P=P1, zs=zs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

state_1 = flasher.flash(T=T1, P=P1)

state_2 = flasher.flash(H=state_1.H(), P=P2)
T2_precise = state_2.T
T2_precise
[2]: 269.1866854380218

[3]: # Use the default originally published Peng-Robinson models

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

state_1 = flasher.flash(T=T1, P=P1)

state_2 = flasher.flash(H=state_1.H(), P=P2)
T2_PR = state_2.T
T2_PR
[3]: 265.50610736019723

The outlet temperature anwsers given in the book are 269.19 K for the high-precision EOS, and for the PR EOS they
used a very low precision Cp of 1 J/(g*K) and obtained an outlet temperature of 283.05 K.
The book textbook cites this 14 K difference as coming from the cubic EOS’s lack of precision but the above calculation
shows that if an accurate heat capacity is used the difference is only ~ 4K.

8.8 Example 14.3 Adiabatic Compression and Expansion

A heat pump using the refrigerant R-22 operates with a mass flow rate of 100 kg/hr. The fluid enters the compressor
at T1 = 300 K and P1 = 1 bar. The compressor heat loss is neglected. The outlet pressure of the compressor is 5 bar.
If the isentropic efficiency of the compressor is 0.7 and the mechanical efficiency is 0.9, what is the power draw of the
compressor and how how is the refrigerant when it exits the compressor?
The textbook uses the Peng-Robinson EOS, so to compare, use that as well.

[1]: # Set the conditions and imports

from scipy.constants import bar, hour
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas, FlashPureVLS
fluid = 'R-22'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

(continues on next page)

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(continued from previous page)

T1 = 300.0
P1 = 1*bar
P2 = 5*bar
eta_isentropic = 0.7
eta_mechanical = 0.9

[2]: # Use the default originally published Peng-Robinson models

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

# Flash at inlet conditions to obtain initial enthalpy

state_1 = flasher.flash(T=T1, P=P1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2_ideal = flasher.flash(S=state_1.S(), P=P2)
# Compute the change in enthalpy
delta_H_ideal = (state_2_ideal.H()-state_1.H())
# The definition of isentropic efficiency means that the actual amount of heat added is
# dH_actual = dH_idea/eta_isentropic
H_added_to_fluid_actual = delta_H_ideal/eta_isentropic

state_2 = flasher.flash(H=state_1.H() + H_added_to_fluid_actual, P=P2)

# To compute the actual power, itis more convinient to use the mass enthalpy
actual_power_per_kg = (state_2.H_mass() - state_1.H_mass())/(eta_mechanical) # W/kg
actual_power = actual_power_per_kg*100/hour
print(f'The actual power is {actual_power:.0f} W')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
The actual power is 2252 W
The actual outlet temperature is 406.60 K

The power given in the textbook is 2257 W and 405.68 K out. No details as to the liquid heat capacity are given. As
refrigerants are well defined substances, it is recommended for anyone doing modeling with them to use a high-accuracy
model wherever possible.

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8.9 Problem 14.01 Joule-Thomson Coefficient of Nitrogen Using the

Virial Equation and the SRK EOS

What is the Joule-Thomson coefficient of nitrogen at 150 K and 10 atm? Use a) the Tsonopoulos virial method, and b)
the SRK equation of state.

8.9.1 Solution

This requires configuring both phase objects and calling the appropriate method only.

[1]: from scipy.constants import atm

from thermo import ChemicalConstantsPackage, SRKMIX, CEOSGas, VirialCSP, VirialGas
fluid = 'nitrogen'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T = 150
P = 10*atm

[2]: model = VirialCSP(Tcs=constants.Tcs, Pcs=constants.Pcs, Vcs=constants.Vcs,

omegas=constants.omegas, B_model='VIRIAL_B_TSONOPOULOS',
C_model='VIRIAL_C_ZERO')
virial_gas = VirialGas(model=model, T=T, P=P, zs=[1], HeatCapacityGases=correlations.
˓→HeatCapacityGases)

print(f"The Joule Thomson coefficient of nitrogen for the virial prediction is {virial_
˓→gas.Joule_Thomson():g} K/Pa")

The Joule Thomson coefficient of nitrogen for the virial prediction is 9.48161e-06 K/Pa

[3]: eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

gas = CEOSGas(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_
˓→kwargs)

print(f"The Joule Thomson coefficient of nitrogen for the SRK prediction is {gas.Joule_
˓→Thomson():g} K/Pa")

The Joule Thomson coefficient of nitrogen for the SRK prediction is 2.13403e-06 K/Pa

8.10 Problem 14.02 Work and Temperature Change Upon Isentropic

Compression of Oxygen

A stream of gaseous oxygen is compressed from 1 bar to 10 bar. The inlet temperature is 25 °C. Calculate the specific
work and the temperature of the outlet gas if the process as an isentropic efficiency of 1, using both the ideal gas law
and the SRK equation of state.

8.9. Problem 14.01 Joule-Thomson Coefficient of Nitrogen Using the Virial Equation and the SRK
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8.10.1 Solution

This requires a PT and then a PS flash only. This problem is also good for contrasting simple engineering formulas for
compression vs. rigorous thermodynamics.

[1]: # Set the conditions and imports

from scipy.constants import bar, hour
from thermo import ChemicalConstantsPackage, SRKMIX, IdealGas, CEOSLiquid, CEOSGas,␣
˓→FlashPureVLS

fluid = 'oxygen'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 298.15
P1 = 1*bar
P2 = 10*bar

[2]: # Use the Ideal-Gas EOS

gas = IdealGas(HeatCapacityGases=correlations.HeatCapacityGases)
# Note that we can set-up a flasher object with only a gas phase
# This obviously has much more performance!
flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[], solids=[])

# Flash at inlet conditions to obtain initial enthalpy

state_1 = state_1_ideal = flasher.flash(T=T1, P=P1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2 = state_2_ideal = flasher.flash(S=state_1.S(), P=P2)

actual_power = (state_2.H() - state_1.H()) # W/mol

print('With the ideal-gas EOS:')
print(f'The actual power is {actual_power:.4f} J/mol')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
With the ideal-gas EOS:
The actual power is 7991.2798 J/mol
The actual outlet temperature is 560.70 K

[3]: # SRK
eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
liquid = CEOSLiquid(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

# Flash at inlet conditions to obtain initial enthalpy

state_1 = flasher.flash(T=T1, P=P1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2 = state_2_ideal = flasher.flash(S=state_1.S(), P=P2)

actual_power = (state_2.H() - state_1.H()) # W/mol

print('With the SRK EOS:')
print(f'The actual power is {actual_power:.4f} J/mol')
print(f'The actual outlet temperature is {state_2.T: .2f} K')

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With the SRK EOS:

The actual power is 8000.1749 J/mol
The actual outlet temperature is 561.06 K

These calculations make use of the full power of the Thermo engine. It is also possible to use simpler calculations to
calculate, as shown below.

[4]: from fluids import isentropic_work_compression, isentropic_T_rise_compression

k = state_1_ideal.isentropic_exponent()
Z = state_1_ideal.Z()
print(f'Using the ideal isentropic exponent {k:.3f}')
print(f'Using the ideal compressibility {Z:.3f}')
molar_work = isentropic_work_compression(T1=T1, k=state_1_ideal.isentropic_exponent(),␣
˓→Z=state_1_ideal.Z(), P1=P1, P2=P2, eta=1)

T2 = isentropic_T_rise_compression(T1=T1, P1=P1, P2=P2, k=k, eta=1)

print(f'The simple power is {molar_work:.4f} J/mol')
print(f'The simple outlet temperature is {T2: .2f} K')
Using the ideal isentropic exponent 1.395
Using the ideal compressibility 1.000
The simple power is 8047.9387 J/mol
The simple outlet temperature is 572.15 K

From these results, we can see that for small pressure increases, the ideal-gas and SRK equations work quite similarly.
There is also a very large difference in outlet temperature between the simplified equations given in many textbooks, and
the real isentropic calculations when a temperature-dependent heat capacity is used. Therefore, there are substantial
advantages to rigorous modeling, regardless of the complexity of the EOS for the gas phase.

8.11 Problem 14.03 Reversible and Isothermal Compression of Liquid

Water

A flow of 2000 kg/h liquid water at 25 °C and 1 bar is pumped to a pressure of 100 bar. The pump is “cooled”, so the
process is reversible and isothermal. What is the duty of the pump shaft, and the energy that must be removed from the
water being compressed?

8.11.1 Solution

We can use the high-accuracy IAPWS-95 implementation of the properties of water to easily and extremely accurately
calculate these values.

[1]: from scipy.constants import bar, hour

import numpy as np
from thermo import FlashPureVLS, IAPWS95Liquid, IAPWS95Gas, iapws_constants, iapws_
˓→correlations

from scipy.integrate import quad

from chemicals import property_molar_to_mass
import numpy as np

T1 = T2 = 25 + 273.15
P1 = 1*bar
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P2 = 100*bar

liquid = IAPWS95Liquid(T=T1, P=P1, zs=[1])

gas = IAPWS95Gas(T=T1, P=P1, zs=[1])
flasher = FlashPureVLS(iapws_constants, iapws_correlations, gas, [liquid], [])

mass_flow = 2000/hour
mole_flow = property_molar_to_mass(mass_flow, MW=iapws_constants.MWs[0])

entry = flasher.flash(T=T1, P=P1)

leaving = flasher.flash(T=T2, P=P2)

def to_int(P, flasher):

state = flasher.flash(T=T1, P=P)
return state.V()
integral_result = quad(to_int, P1, P2, args=(flasher,))[0]
shaft_duty = integral_result*mole_flow

cooling_duty = shaft_duty - (leaving.H() - entry.H())*mole_flow

print(f'The shaft power is {shaft_duty:.8f} W')

print(f'The cooling duty is {cooling_duty:.4f} W')
The shaft power is 5504.05633851 W
The cooling duty is 431.1770 W

The above shows the numerical integral calculation. That is the correct formulation.
However, it can be a little unintuitive. We can contrast this with another calculation - a series of tiny isentropic com-
pression, then cooling steps.

[2]: cooling_duty = 0
compressing_duty = 0
increments = 30 # Number of increments
dP = (P2 - P1)/increments

old_state = entry
for i in range(increments):
P = P1+(i+1)*dP

# Compress another increment of pressure

new_compressed_state = flasher.flash(S=old_state.S(), P=P)
compressing_duty += (new_compressed_state.H() - old_state.H())*mole_flow

# Cool back to T1 at new pressure

new_cooled_state = flasher.flash(T=T1, P=P)
cooling_duty += (new_compressed_state.H() - new_cooled_state.H())*mole_flow

old_state = new_cooled_state

print(f'The shaft power is {compressing_duty:.4f} W')

print(f'The cooling duty is {cooling_duty:.4f} W')

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The shaft power is 5504.0608 W

The cooling duty is 431.1815 W

8.12 Problem 14.04 Heat Effect Upon Mixing of Methane and Dode-
cane at Elevated Temperature and Pressure Using SRK

1600 kg/hr of methane is mixed with 170 kg/hr of dodecane. The inlet temperature of both streams is 160 °C, and each
enter at a pressure of 2 MPa. The mixing process is isobaric. What is the temperature of the combined stream? Use
the SRK EOS with no binary interaction parameters.

8.12.1 Solution

This is a straightforward calculation. The energy of both streams is combined; and the outlet pressure is known. The
calculation only requires calculating the inlet energy of both streams, adding it up, and finding the mole fractions of
the outlet.

[1]: from thermo import ChemicalConstantsPackage, SRKMIX, FlashVL, CEOSLiquid, CEOSGas

from chemicals import ws_to_zs, mixing_simple

constants, correlations = ChemicalConstantsPackage.from_IDs(['methane', 'dodecane'])

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)
liquid = CEOSLiquid(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher = FlashVL(constants, correlations, liquid=liquid, gas=gas)

P1 = P2 = 2e6
T1 = 160+273.15

ws = [1600, 170]
zs = ws_to_zs(ws=ws, MWs=constants.MWs)

methane_H = flasher.flash(T=T1, P=P1, zs=[1, 0]).H()

dodecane_H = flasher.flash(T=T1, P=P1, zs=[0, 1]).H()
H = zs[0]*methane_H + zs[1]*dodecane_H

res = flasher.flash(P=P2, H=H, zs=zs)

print(f'The outlet temperature is {res.T-273.15:.4f} °C')
The outlet temperature is 150.2259 °C

8.12. Problem 14.04 Heat Effect Upon Mixing of Methane and Dodecane at Elevated Temperature
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8.13 Problem 14.05 Required Power for R134a Compression Using a

High Precision Equation of State

Refrigerant R134a is compressed from a saturated vapor at 5 °C to an outlet pressure of 1 MPa. Calculate the power
of the compressor, using a high-precision EOS.
The mechanical efficiency is 0.95, and the isentropic efficiency 0.7; the mass flow rate is 3000 kg/hr.

8.13.1 Solution

This is straightforward.

[1]: # Set the conditions and imports

from scipy.constants import bar, hour
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CoolPropLiquid, CEOSGas,␣
˓→CoolPropGas, FlashPureVLS

fluid = 'R134a'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 5 + 273.15
VF1 = 1
P2 = 10*bar
zs = [1]
eta_isentropic = 0.7
eta_mechanical = 0.9

[2]: backend = 'HEOS'

gas = CoolPropGas(backend, fluid, T=T1, P=1e5, zs=zs)
liquid = CoolPropLiquid(backend, fluid, T=T1, P=1e5, zs=zs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

# Flash at inlet conditions to obtain initial enthalpy

state_1 = flasher.flash(T=T1, VF=VF1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2_ideal = flasher.flash(S=state_1.S(), P=P2)
# Compute the change in enthalpy
delta_H_ideal = (state_2_ideal.H()-state_1.H())
# The definition of isentropic efficiency means that the actual amount of heat added is
# dH_actual = dH_idea/eta_isentropic
H_added_to_fluid_actual = delta_H_ideal/eta_isentropic

state_2 = flasher.flash(H=state_1.H() + H_added_to_fluid_actual, P=P2)

# To compute the actual power, itis more convinient to use the mass enthalpy
actual_power_per_kg = (state_2.H_mass() - state_1.H_mass())/(eta_mechanical) # W/kg
actual_power = actual_power_per_kg*3000/hour
print(f'The actual power is {actual_power:.0f} W')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
The actual power is 28858 W
The actual outlet temperature is 324.80 K

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8.14 Problem 14.06 Required Volume for a Gas Storage Tank for Am-
monia

50 m^3 of liquid ammonia is stored at the conditions 50 °C and 100 bar. The vessel fails, and the contents empties into
a backup containment vessel. The backup vessel has a maximum pressure of 10 bar. What volume must be vessel be
to not exceed this pressure?

8.14.1 Solution

This is straightforward; energy is conserved and a pressure is specified. Find the amount of ammonia in the original
vessel; find the molar volume of ammonia in the new vessel; and multiply that by the amount of ammonia.
Ammonia is a highly non-ideal fluid, so we use a high-precision EOS.

[1]: # Set the conditions and imports

from scipy.constants import bar
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CoolPropLiquid, CEOSGas,␣
˓→CoolPropGas, FlashPureVLS

fluid = 'ammonia'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 50 + 273.15
P1 = 100*bar
P2 = 10*bar
zs = [1]
volume_1 = 50

backend = 'HEOS'
gas = CoolPropGas(backend, fluid, T=T1, P=1e5, zs=zs)
liquid = CoolPropLiquid(backend, fluid, T=T1, P=1e5, zs=zs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

[2]: # Flash at inlet conditions to obtain initial enthalpy

state_1 = flasher.flash(T=T1, P=P1)
moles = volume_1/state_1.V()
state_2 = flasher.flash(P=P2, H=state_1.H())

volume_2 = moles*state_2.V()
print(f'The thermodynamically required secondary containment volume is {volume_2: .2f} m^
˓→3')

The thermodynamically required secondary containment volume is 433.83 m^3

8.14. Problem 14.06 Required Volume for a Gas Storage Tank for Ammonia 1171
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8.15 Problem 14.07 Liquid Nitrogen Production Via Volume Expan-

sion of the Compressed Gas

Nitrogen at -104 °C and 250 bar flows through a valve to a pressure of 1 bar. What fraction of the stream becomes
liquid?

8.15.1 Solution

This is straightforward; energy is conserved and outlet presure is specified, making this a PH flash. This problem is
also an important application that can show the results of different equations of state and how important good thermo-
dynamics are.
We can compare many different EOSs with Thermo easily.
[1]: from thermo import *
from thermo.interaction_parameters import SPDB
fluid = 'nitrogen'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = -104 + 273.15
P1 = 240*1e5
zs = [1]
P2 = 1e5

[2]: flasher_objects = []
flasher_names = []

gas = CoolPropGas('HEOS', fluid, T=T1, P=P1, zs=zs)

liquid = CoolPropLiquid('HEOS', fluid, T=T1, P=P1, zs=zs)
high_precision = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid],␣
˓→solids=[])

flasher_objects.append(high_precision)
flasher_names.append('High-Precision')

# Add the Peng-Robinson Pina-Martinez parameters EOS

Ls = SPDB.get_parameter_vector(name='PRTwu_PinaMartinez', CASs=constants.CASs, parameter=
˓→'TwuPRL')

Ms = SPDB.get_parameter_vector(name='PRTwu_PinaMartinez', CASs=constants.CASs, parameter=

˓→'TwuPRM')

Ns = SPDB.get_parameter_vector(name='PRTwu_PinaMartinez', CASs=constants.CASs, parameter=

˓→'TwuPRN')

cs = SPDB.get_parameter_vector(name='PRTwu_PinaMartinez', CASs=constants.CASs, parameter=

˓→'TwuPRc')

alpha_coeffs = [(Ls[i], Ms[i], Ns[i]) for i in range(constants.N)]

eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.omegas,
'cs': cs, 'alpha_coeffs':alpha_coeffs}

gas = CEOSGas(PRMIXTranslatedConsistent, eos_kwargs=eos_kwargs,␣

˓→HeatCapacityGases=correlations.HeatCapacityGases)

liquid = CEOSLiquid(PRMIXTranslatedConsistent, eos_kwargs=eos_kwargs,␣

˓→HeatCapacityGases=correlations.HeatCapacityGases)

eos_obj = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

(continues on next page)

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flasher_objects.append(eos_obj)
flasher_names.append('PR-Pina-Martinez')

# Add the SRK Pina-Martinez parameters EOS

Ls = SPDB.get_parameter_vector(name='SRKTwu_PinaMartinez', CASs=constants.CASs,␣
˓→parameter='TwuSRKL')

Ms = SPDB.get_parameter_vector(name='SRKTwu_PinaMartinez', CASs=constants.CASs,␣
˓→parameter='TwuSRKM')

Ns = SPDB.get_parameter_vector(name='SRKTwu_PinaMartinez', CASs=constants.CASs,␣
˓→parameter='TwuSRKN')

cs = SPDB.get_parameter_vector(name='SRKTwu_PinaMartinez', CASs=constants.CASs,␣
˓→parameter='TwuSRKc')

alpha_coeffs = [(Ls[i], Ms[i], Ns[i]) for i in range(constants.N)]

eos_kwargs = {'Pcs': constants.Pcs, 'Tcs': constants.Tcs, 'omegas': constants.omegas,
'cs': cs, 'alpha_coeffs':alpha_coeffs}

gas = CEOSGas(SRKMIXTranslatedConsistent, eos_kwargs=eos_kwargs,␣

˓→HeatCapacityGases=correlations.HeatCapacityGases)

liquid = CEOSLiquid(SRKMIXTranslatedConsistent, eos_kwargs=eos_kwargs,␣

˓→HeatCapacityGases=correlations.HeatCapacityGases)

eos_obj = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

flasher_objects.append(eos_obj)
flasher_names.append('SRK-Pina-Martinez')

# Add a bunch of EOSs that don't require any parameters

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

cubic_EOSs = [('PR', PRMIX), ('SRK', SRKMIX),

('VDW', VDWMIX),
('PRSV', PRSVMIX), ('PRSV2', PRSV2MIX),
('TWUPR', TWUPRMIX), ('TWUSRK', TWUSRKMIX),
('PRTranslatedConsistent', PRMIXTranslatedConsistent),
('SRKTranslatedConsistent', SRKMIXTranslatedConsistent)]
for eos_name, eos_obj in cubic_EOSs:
liquid = CEOSLiquid(eos_obj, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(eos_obj, HeatCapacityGases=correlations.HeatCapacityGases, eos_

˓→kwargs=eos_kwargs)

eos_obj = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

flasher_objects.append(eos_obj)
flasher_names.append(eos_name)

[3]: for obj, obj_name in zip(flasher_objects, flasher_names):

state_1 = obj.flash(T=T1, P=P1, zs=zs)
state_2 = obj.flash(P=P2, H=state_1.H(), zs=zs)
print(f'The {obj_name} EOS predicted liquid molar fraction is {state_2.LF:.8f}.')

The High-Precision EOS predicted liquid molar fraction is 0.03887228.

The PR-Pina-Martinez EOS predicted liquid molar fraction is 0.05536129.
(continues on next page)

8.15. Problem 14.07 Liquid Nitrogen Production Via Volume Expansion of the Compressed Gas
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(continued from previous page)

The SRK-Pina-Martinez EOS predicted liquid molar fraction is 0.06765522.
The PR EOS predicted liquid molar fraction is 0.05963486.
The SRK EOS predicted liquid molar fraction is 0.04341557.
The VDW EOS predicted liquid molar fraction is 0.00000000.
The PRSV EOS predicted liquid molar fraction is 0.06011654.
The PRSV2 EOS predicted liquid molar fraction is 0.06011654.
The TWUPR EOS predicted liquid molar fraction is 0.05491152.
The TWUSRK EOS predicted liquid molar fraction is 0.04670591.
The PRTranslatedConsistent EOS predicted liquid molar fraction is 0.05860220.
The SRKTranslatedConsistent EOS predicted liquid molar fraction is 0.07069564.

As can be see, the equation of state used changes the results drastically. Even the best of the cubic equations of state
given results 30-50% off from the high-precision equation of state. This problem was admittedly constructed to show
off the importance of using higher precision models, but the point applies elsewhere also.

8.16 Problem 14.08 Required Compressor Power for Isothermal and

Adiabatic Compression of a Gas Mixture (CO2, O2) Using the
Ideal Gas Law

A stream of 1000 mol/hour CO2 and 1000 mol/hour O2 is compressed from 290 K and 1 bar to 5 bar. Calculate
the compression power for both adiabatic compression, and isothermal compression. The compression is reversible
(assumed) in each case - no efficiencies are necessary.

8.16.1 Solution

This is a straightforward calculation. Using Thermo, working with complicated mixtures can be about as easy as pure
components - if binary interaction parameters are zero. In this case, we try to load a parameter from a sample ChemSep
database, but no values are available.
The values in that database are just a sample - it is entirely the user’s responsibility to provide the correct data to
Thermo. If garbage is put in, garbage will come out!
The problem says to use the ideal-gas law, so we can do that too and see how the answers compare.
[1]: from scipy.constants import hour
T1 = 290
P1 = 1e5
P2 = 5e5
flow = 2000/hour # mol/s

from thermo import ChemicalConstantsPackage, PRMIX, IGMIX, FlashVL, CEOSLiquid, CEOSGas

from thermo.interaction_parameters import IPDB

constants, correlations = ChemicalConstantsPackage.from_IDs(['CO2', 'O2'])

kijs = IPDB.get_ip_asymmetric_matrix('ChemSep PR', constants.CASs, 'kij')
print(f'The PR kij matrix is {kijs}')

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas,

kijs=kijs)
liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs) (continues on next page)

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gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_
˓→kwargs)

flasher = FlashVL(constants, correlations, liquid=liquid, gas=gas)

zs = [.5, .5]

liquid = CEOSLiquid(IGMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_

˓→kwargs=eos_kwargs)

gas = CEOSGas(IGMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

flasher_ideal = FlashVL(constants, correlations, liquid=liquid, gas=gas)

The PR kij matrix is [[0.0, 0], [0, 0.0]]

Adiabatic compression

[2]: # Solve with Peng-Robinson

state_1 = flasher.flash(T=T1, P=P1, zs=zs)
state_2 = flasher.flash(S=state_1.S(), P=P2, zs=zs)
shaft_duty = (state_2.H() - state_1.H())*flow

print(f'The shaft power with Peng-Robinson is {shaft_duty:.4f} W')

state_1 = flasher_ideal.flash(T=T1, P=P1, zs=zs)

state_2 = flasher_ideal.flash(S=state_1.S(), P=P2, zs=zs)
shaft_duty = (state_2.H() - state_1.H())*flow
print(f'The shaft power with ideal-gas is {shaft_duty:.4f} W')
The shaft power with Peng-Robinson is 2632.7895 W
The shaft power with ideal-gas is 2639.9248 W

Isothermal Compression

This problem is more interesting, because there is the cooling duty as well as the compressing duty.
From theory, in an ideal gas, the cooling duty will be exactly equal to the compressing duty.
For a real-gas, it will be different as enthalpy is pressure-dependent.
In both cases, the evaluation of the following integral is required.
∫︁ 𝑃 2
duty = flow 𝑉 𝜕𝑃
𝑃1

[3]: from scipy.integrate import quad

def to_int(P, flasher):

state = flasher.flash(T=T1, P=P, zs=zs)
return state.V()
shaft_duty = cooling_duty = quad(to_int, P1, P2, args=(flasher_ideal,))[0]*flow
(continues on next page)

8.16. Problem 14.08 Required Compressor Power for Isothermal and Adiabatic Compression of
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Gas Mixture (CO2, O2) Using the Ideal Gas Law
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(continued from previous page)

print(f'The shaft power with ideal-gas is {shaft_duty:.4f} W')

print(f'The cooling duty with ideal-gas is {cooling_duty:.4f} W')

entry = flasher.flash(T=T1, P=P1, zs=zs)

exit = flasher.flash(T=T1, P=P2, zs=zs)

shaft_duty = quad(to_int, P1, P2, args=(flasher,))[0]*flow

cooling_duty = shaft_duty - (exit.H() - entry.H())*flow

print(f'The shaft power with Peng-Robinson is {shaft_duty:.8f} W')

print(f'The cooling duty with Peng-Robinson is {cooling_duty:.8f} W')
The shaft power with ideal-gas is 2155.9263 W
The cooling duty with ideal-gas is 2155.9263 W
The shaft power with Peng-Robinson is 2139.44610002 W
The cooling duty with Peng-Robinson is 2192.57596810 W

The above shows the numerical integral calculation. That is the correct formulation.
However, it can be a little unintuitive. We can contrast this with another calculation - a series of tiny isentropic com-
pression, then cooling steps.

[4]: cooling_duty = 0
compressing_duty = 0
increments = 3 # Number of increments
dP = (P2 - P1)/increments
old_state = entry
for i in range(increments):
P = P1+(i+1)*dP

# Compress another increment of pressure

new_compressed_state = flasher.flash(S=old_state.S(), P=P, zs=zs)
compressing_duty += (new_compressed_state.H() - old_state.H())*flow

# Cool back to T1 at new pressure

new_cooled_state = flasher.flash(T=T1, P=P, zs=zs)
cooling_duty += (new_compressed_state.H() - new_cooled_state.H())*flow

old_state = new_cooled_state

print(f'The shaft power is {compressing_duty:.8f} W')

print(f'The cooling duty is {cooling_duty:.8f} W')
The shaft power is 2322.61227046 W
The cooling duty is 2375.74213854 W

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8.17 Problem 14.09 Temperature Change Upon Ethylene Expansion

in Throttle Valves Using a High Precision EOS

Ethylene is expanded from P1 = 3000 bar, T1 = 600 K to P2 = 300 bar by a first valve, and then to P3 = 1 bar by a
second valve. What are the temperatures T2 and T3? Neglect the velocity term in the solution.

8.17.1 Solution

This is straightforward - an initial PT flash calculation, followed by two separate PH flash calculations.

[1]: # Set the conditions and imports

from scipy.constants import bar, hour
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CoolPropLiquid, CEOSGas,␣
˓→CoolPropGas, FlashPureVLS

fluid = 'ethylene'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 600
P1 = 3000*bar
P2 = 300*bar
P3 = 1*bar
zs = [1]

[2]: backend = 'HEOS'

gas = CoolPropGas(backend, fluid, T=T1, P=P1, zs=zs)
liquid = CoolPropLiquid(backend, fluid, T=T1, P=P1, zs=zs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

# Flash at inlet conditions to obtain initial enthalpy

state_1 = flasher.flash(T=T1, P=P1)
state_2 = flasher.flash(H=state_1.H(), P=P2)
state_3 = flasher.flash(H=state_1.H(), P=P3)

print(f'The second temperature is {state_2.T: .2f} K')

print(f'The third temperature is {state_3.T: .2f} K')
The second temperature is 676.94 K
The third temperature is 651.47 K

8.18 Problem 14.10 Leakage Rate Change in Vacuum Distillation

When Lowering the Column Pressure

In sub-atmospheric pressure distillation columns, a vacuum system removes entering air by removing a vapor stream,
usually near the top of the column. If air is not removed the pressure will continue to increase, as the air itself won’t
condense through the condenser (unless it is cryogenic). Air can also pose a fire hazard in some cases.
How will the leakage rate into the column change if the pressure of the column is lowered from 0.4 bar to 0.1 bar?
Assume the ambient pressure is 1.013 bar.

8.17. Problem 14.09 Temperature Change Upon Ethylene Expansion in Throttle Valves Using a1177
High Precision EOS
 thermo Documentation, Release 0.2.24

8.18.1 Solution

Leaks into a column are usually around flanges, through valve or pump packings, inspection or sampling ports, or
manholes.
There are a variety of empirical correlations that can be used to estimate leakage depending on pressure. The first
answer uses one of those. These are not truly mechanistic, however.
We can also imagine a single hole, and treat the flow as through an orifice. This is the second answer.
We can also treat the hole as an isothermal compressible gas flow problem. The third answer uses that.

[1]: from math import pi

from scipy.constants import hour
from fluids import *
V = 10
P1 = 0.4*1e5
P2 = 0.1*1e5
P_ambient = 101325

rho = 1.2

D = .8
H = 15
V = pi/4*D**2*H

m1 = vacuum_air_leakage_Seider(V=V, P=P1)*hour
m2 = vacuum_air_leakage_Seider(V=V, P=P2)*hour
m_ratio = m2/m1
print(f'Using an emperical correlation, the ratio of air increase is {m_ratio: .3f}.')
Using an emperical correlation, the ratio of air increase is 1.029.

[2]: # Imagine a 0.1 m hole in the tower

D_hole = 1e-7
beta = D_hole/D

m1 = differential_pressure_meter_solver(D=D_hole/beta, D2=D_hole, P1=P_ambient, P2=P1,

rho=rho, mu=1e-3, k=1.3, meter_type='ISO 5167␣
˓→orifice', taps='D')

m2 = differential_pressure_meter_solver(D=D_hole/beta, D2=D_hole, P1=P_ambient, P2=P2,

rho=rho, mu=1e-3, k=1.3, meter_type='ISO 5167␣
˓→orifice', taps='D')

m_ratio = m2/m1
print(f'Using a flow meter correlation, the ratio of air increase is {m_ratio: .3f}.')
Using a flow meter correlation, the ratio of air increase is 1.031.

[3]: t_hole = 0.008 # 0.8 mm thick wall

m1 = isothermal_gas(rho=rho, fd=0.01, P1=P_ambient, P2=P1, L=t_hole, D=D_hole)
m2 = isothermal_gas(rho=rho, fd=0.01, P1=P_ambient, P2=P2, L=t_hole, D=D_hole)
m_ratio = m2/m1
print(f'Using isothermal compressible gas flow, the ratio of air increase is {m_ratio: .
˓→3f}.')

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Using isothermal compressible gas flow, the ratio of air increase is 1.081.

8.19 Problem 14.11 Pressure Rise In a Storage Tank Upon Heating

500 kg of propylene is contained in a 1 m^3 vessel stored at 30 °C. The vessel is heated - from solar radiation in the
problem statement. What is the initial pressure?
The safety valve of the tank activates at 60 bar. If the cooling system is disabled, what temperature will the contents of
the vessel be when the valve actuates?

8.19.1 Solution

This is straightforward - an initial solution with total volume, mass, and temperature specified, followed by solving for
the end temperature to obtain a specified pressure.
From experience the vessel is known to be liquid. Because of that, we can skip the flash calculations and work directly
with the liquid phase object. That is normally much faster than the flash calculations.

[1]: from scipy.constants import bar, hour

from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CoolPropLiquid, CEOSGas,␣
˓→CoolPropGas, FlashPureVLS

fluid = 'propylene'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 30 + 273.15
P2 = 60*bar
zs = [1]
V_total = 1 # m^3
m = 500 # kg

backend = 'HEOS'
gas = CoolPropGas(backend, fluid, T=T1, P=1e5, zs=zs)
liquid = CoolPropLiquid(backend, fluid, T=T1, P=1e5, zs=zs)

flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[liquid], solids=[])

# Calculate the total number of moles

moles = m/(1e-3*constants.MWs[0])
# Calculate the molar volume
Vm_initial = V_total/moles

# We know the phase is liquid, so we can skip the flash and solve for the liquid at this␣
˓→state

state_1 = liquid.to(T=T1, V=Vm_initial, zs=zs)

print(f'The initial pressure is {state_1.P/1e6: .3f} MPa')

state_2 = liquid.to(P=P2, V=Vm_initial, zs=zs)

print(f'The end tempererature is {state_2.T: .3f} K')
The initial pressure is 1.979 MPa
The end tempererature is 311.102 K

8.19. Problem 14.11 Pressure Rise In a Storage Tank Upon Heating 1179
 thermo Documentation, Release 0.2.24

8.20 Problem 14.12 Work and Temperature Change Upon Adiabatic

Compression of Oxygen

A stream of oxygen is compressed by a compressor from a pressure P1 = 1 bar to P2 = 10 bar. The flow rate of the
oxygen stream is 250 kg/h and the temperature is 25°C.
What is the power of the compressor, and the outlet temperature of the gas?

8.20.1 Solution

This is a series of PH, PS and PT flashes.

[1]: from scipy.constants import bar, hour

from thermo import ChemicalConstantsPackage, SRKMIX, IGMIX, CEOSGas, CEOSLiquid,␣
˓→FlashPureVLS

fluid = 'oxygen'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 25 + 273.15
P1 = 1*bar
P2 = 10*bar
zs = [1]
eta_isentropic = 0.75
eta_mechanical = 0.95

[2]: eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

liquid = CEOSLiquid(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_
˓→kwargs=eos_kwargs)

gas = CEOSGas(SRKMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

SRK_flasher = FlashPureVLS(constants, correlations, liquids=[liquid], gas=gas, solids=[])

gas = CEOSGas(IGMIX, HeatCapacityGases=correlations.HeatCapacityGases, eos_kwargs=eos_

˓→kwargs)

ideal_flasher = FlashPureVLS(constants, correlations, gas=gas, liquids=[], solids=[])

[3]: # Flash at inlet conditions to obtain initial enthalpy

state_1 = SRK_flasher.flash(T=T1, P=P1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2_ideal = SRK_flasher.flash(S=state_1.S(), P=P2)
# Compute the change in enthalpy
delta_H_ideal = (state_2_ideal.H()-state_1.H())
# The definition of isentropic efficiency means that the actual amount of heat added is
# dH_actual = dH_idea/eta_isentropic
H_added_to_fluid_actual = delta_H_ideal/eta_isentropic

state_2 = SRK_flasher.flash(H=state_1.H() + H_added_to_fluid_actual, P=P2)

# To compute the actual power, itis more convinient to use the mass enthalpy
actual_power_per_kg = (state_2.H_mass() - state_1.H_mass())/(eta_mechanical) # W/kg
(continues on next page)

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(continued from previous page)

actual_power = actual_power_per_kg*250/hour
print('With the SRK EOS:')
print(f'The actual power is {actual_power:.0f} W')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
With the SRK EOS:
The actual power is 24368 W
The actual outlet temperature is 643.85 K

[4]: # Flash at inlet conditions to obtain initial enthalpy

state_1 = ideal_flasher.flash(T=T1, P=P1)
# Flash at outlet condition - entropy is conserved by compressors and expanders!
state_2_ideal = ideal_flasher.flash(S=state_1.S(), P=P2)
# Compute the change in enthalpy
delta_H_ideal = (state_2_ideal.H()-state_1.H())
# The definition of isentropic efficiency means that the actual amount of heat added is
# dH_actual = dH_idea/eta_isentropic
H_added_to_fluid_actual = delta_H_ideal/eta_isentropic

state_2 = ideal_flasher.flash(H=state_1.H() + H_added_to_fluid_actual, P=P2)

# To compute the actual power, itis more convinient to use the mass enthalpy
actual_power_per_kg = (state_2.H_mass() - state_1.H_mass())/(eta_mechanical) # W/kg
actual_power = actual_power_per_kg*250/hour
print('With the ideal EOS:')
print(f'The actual power is {actual_power:.0f} W')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
With the ideal EOS:
The actual power is 24341 W
The actual outlet temperature is 643.68 K

8.21 Problem 14.13 Thermodynamic Cycle Calculation Using a High-

Precision EOS

A thermodynamic cycle with water as the working fluid consists of the following steps:
• Constant-pressure heating to P1 = 100 bar and T1 = 350 °C
• Isentropic expansion of the gas in a turbine to P2 = 1 bar (reversible; efficiency = 100%)
• Constant pressure condensation
• Isentropic compression of the liquid to P4 = 100 bar
What is the thermal efficiency of the process?

𝑃12 + 𝑃34
𝜂𝑡ℎ = −
𝑄41

8.21. Problem 14.13 Thermodynamic Cycle Calculation Using a High-Precision EOS 1181
 thermo Documentation, Release 0.2.24

8.21.1 Solution

This is quite straightforward.

[1]: import numpy as np

from thermo import FlashPureVLS, IAPWS95Liquid, IAPWS95Gas, iapws_constants, iapws_
˓→correlations

from scipy.integrate import quad

import numpy as np

T1 = 350 + 273.15
P1 = 100*1e5
P2 = 1e5
# Entropy conserved in step 2 as well
VF3 = 0
P3 = P2

P4 = P1
# entropy conserved in step 5 as well

liquid = IAPWS95Liquid(T=T1, P=P1, zs=[1])

gas = IAPWS95Gas(T=T1, P=P1, zs=[1])
flasher = FlashPureVLS(iapws_constants, iapws_correlations, gas, [liquid], [])

stage_1 = flasher.flash(P=P1, T=T1)

stage_2 = flasher.flash(P=P2, S=stage_1.S())
stage_3 = flasher.flash(VF=VF3, P=P3)
stage_4 = flasher.flash(P=P4, S=stage_3.S())

expander_duty = stage_2.H() - stage_1.H()

pump_duty = stage_4.H() - stage_3.H()
heating_duty = stage_1.H() - stage_4.H()
cooling_duty = stage_3.H() - stage_2.H()
heating_duty, cooling_duty, expander_duty, pump_duty
[1]: (44969.97634439414,
-31180.343551697508,
-13975.281899345828,
185.64910664919353)

[2]: # it is easy to check the cycle converged

cycle_error = sum([heating_duty, cooling_duty, expander_duty, pump_duty])
cycle_error
[2]: -9.094947017729282e-13

[3]: # Not quite sure what definition is being suggested by the textbook
eta_th = -expander_duty/heating_duty
print(f'The thermal efficiency is {eta_th*100:.2f} %')
The thermal efficiency is 31.08 %

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8.22 Problem 14.14 Refrigeration Cycle Calculation Using the Peng-

Robinson EOS

A refrigerator uses the refrigerant R-12, dichlorodifluoromethane. The steps and conditions of the cycle are as follows:
• Isobaric condensation to saturation temperature 30°C
• Adiabatic let-down to P2 = 20 degrees subcooling
• Isobaric evaporation to saturation temperature of 20 °C
• Isentropic compression to P4 = 30 °C
Use the Peng-Robinson EOS.

8.22.1 Solution

This is quite straightforward, with the only complication coming from the degrees of subcooling.

[1]: # Set the conditions and imports

from scipy.constants import bar
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas, FlashPureVLS
fluid = 'dichlorodifluoromethane'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

zs = [1]

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
flasher = FlashPureVLS(constants, correlations, liquids=[liquid], gas=gas, solids=[])

T1 = 273.15+30
state_1 = flasher.flash(VF=0, T=T1)
saturation_state_1 = flasher.flash(T=-20+273.15, VF=1)
# Wording is unclear for state 2 but thermodynamically his is what makes sense
state_2 = flasher.flash(H=state_1.H(), P=saturation_state_1.P)
# Check the flash lowers the pressure
assert state_2.P < state_1.P
state_3 = flasher.flash(P=state_2.P, VF=1)
saturation_state_2 = flasher.flash(T=30+273.15, VF=1)
state_4 = flasher.flash(P=saturation_state_2.P, S=state_3.S())
states = [state_1, state_2, state_3, state_4]

condensation_duty = (state_1.H() - state_4.H())

heating_duty = state_3.H() - state_2.H()
compressing_duty = state_4.H() - state_3.H()
condensation_duty, heating_duty, compressing_duty
[1]: (-17242.594866461008, 13841.52397663936, 3401.0708898216462)

8.22. Problem 14.14 Refrigeration Cycle Calculation Using the Peng-Robinson EOS 1183
 thermo Documentation, Release 0.2.24

[2]: # Check the cycle convergence

cycle_error = sum([condensation_duty, heating_duty, compressing_duty])
cycle_error
[2]: -9.094947017729282e-13

[3]: for state in states:

print(f'T={state.T:.2f} K, P={state.P:.2f} Pa, VF={state.VF:.2f}, S={state.S():.2f}␣
˓→J/(mol*K), H={state.H():.2f} J/(mol)')

T=303.15 K, P=746445.43 Pa, VF=0.00, S=-72.22 J/(mol*K), H=-17223.28 J/(mol)

T=253.15 K, P=152387.52 Pa, VF=0.29, S=-70.06 J/(mol*K), H=-17223.28 J/(mol)
T=253.15 K, P=152387.52 Pa, VF=1.00, S=-15.38 J/(mol*K), H=-3381.75 J/(mol)
T=312.16 K, P=746445.43 Pa, VF=1.00, S=-15.38 J/(mol*K), H=19.32 J/(mol)

8.23 Problem 14.15 Joule-Thomson Coefficient for Methane Using the

Peng-Robinson EOS

Calculate the Joule-Thomson coefficient of methane at 300 K and 30 bar, using the Peng Robinson model.

8.23.1 Solution

This is straightforward.

[1]: # Set the conditions and imports

from scipy.constants import bar
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas, FlashPureVLS
fluid = 'methane'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T = 300
P = 30*bar
zs = [1]

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
flasher = FlashPureVLS(constants, correlations, liquids=[liquid], gas=gas, solids=[])

res = flasher.flash(T=T, P=P, zs=zs)

print(f'The JT coefficient at the specified conditions is {res.Joule_Thomson():.4g} K/Pa
˓→')

The JT coefficient at the specified conditions is 4.652e-06 K/Pa

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8.24 Problem 14.16 Compressor Duty and State Properties after Am-
monia Compression

Ammonia at 100 °C and 5 bar is compressed to a pressure of 10 bar. The thermal efficiency of the process is 0.8; and
the mechanical efficiency is 0.9. What is the compressor duty per mole and the temperature of the outlet?

8.24.1 Solution

This is just another compression problem.

[1]: # Set the conditions and imports

from scipy.constants import bar
from thermo import ChemicalConstantsPackage, PRMIX, CEOSLiquid, CEOSGas, FlashPureVLS
fluid = 'ammonia'
constants, correlations = ChemicalConstantsPackage.from_IDs([fluid])

T1 = 100 + 273.15
P1 = 5*bar
P2 = 10*bar
zs = [1]

eta_isentropic = 0.8
eta_mechanical = 0.9

eos_kwargs = dict(Tcs=constants.Tcs, Pcs=constants.Pcs, omegas=constants.omegas)

liquid = CEOSLiquid(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
gas = CEOSGas(PRMIX, HeatCapacityGases=correlations.HeatCapacityGases,
eos_kwargs=eos_kwargs)
flasher = FlashPureVLS(constants, correlations, liquids=[liquid], gas=gas, solids=[])

state_1 = flasher.flash(T=T1, P=P1)

state_2_ideal = flasher.flash(S=state_1.S(), P=P2)
# Compute the change in enthalpy
delta_H_ideal = (state_2_ideal.H()-state_1.H())
H_added_to_fluid_actual = delta_H_ideal/eta_isentropic

state_2 = flasher.flash(H=state_1.H() + H_added_to_fluid_actual, P=P2)

specific_power = (state_2.H() - state_1.H())/(eta_mechanical)

print(f'The actual power is {specific_power:.0f} W/mol')
print(f'The actual outlet temperature is {state_2.T: .2f} K')
The actual power is 3148 W/mol
The actual outlet temperature is 448.20 K

8.24. Problem 14.16 Compressor Duty and State Properties after Ammonia Compression 1185
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1186 Chapter 8. Example uses of Thermo

 CHAPTER

NINE

INSTALLATION

Get the latest version of Thermo from https://pypi.python.org/pypi/thermo/

If you have an installation of Python with pip, simple install it with:
$ pip install thermo
Alternatively, if you are using conda as your package management, you can simply install thermo in your environment
from conda-forge channel with:
$ conda install -c conda-forge thermo
To get the git version, run:
$ git clone git://github.com/CalebBell/thermo.git

1187
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1188 Chapter 9. Installation

 CHAPTER

TEN

LATEST SOURCE CODE

The latest development version of Thermo’s sources can be obtained at

https://github.com/CalebBell/thermo

1189
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1190 Chapter 10. Latest source code

 CHAPTER

ELEVEN

BUG REPORTS

To report bugs, please use the Thermo’s Bug Tracker at:

https://github.com/CalebBell/thermo/issues
If you have further questions about the usage of the library, feel free to contact the author at
[email protected].

1191
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1192 Chapter 11. Bug reports

 CHAPTER

TWELVE

LICENSE INFORMATION

See LICENSE.txt for information on the terms & conditions for usage of this software, and a DISCLAIMER OF ALL
WARRANTIES.
Although not required by the Thermo license, if it is convenient for you, please cite Thermo if used in your work. Please
also consider contributing any changes you make back, and benefit the community.

1193
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1194 Chapter 12. License information

 CHAPTER

THIRTEEN

CITATION

To cite Thermo in publications use:

Caleb Bell and Contributors (2016-2023). Thermo: Chemical properties component of␣
˓→Chemical Engineering Design Library (ChEDL)

https://github.com/CalebBell/thermo.

1195
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1196 Chapter 13. Citation

 CHAPTER

FOURTEEN

INDICES AND TABLES

• genindex
• modindex
• search

1197
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1198 Chapter 14. Indices and tables

 BIBLIOGRAPHY

[1] Walas, Stanley M. Phase Equilibria in Chemical Engineering. Butterworth-Heinemann, 1985.

[2] Gmehling, Jurgen. Chemical Thermodynamics: For Process Simulation. Weinheim, Germany: Wiley-VCH,
2012.
[1] 14:00-17:00. “ISO 10780:1994.” ISO. Accessed March 29, 2021. https://www.iso.org/cms/render/live/en/sites/
isoorg/contents/data/standard/01/88/18855.html.
[2] 14:00-17:00. “ISO 13443:1996.” ISO. Accessed March 29, 2021. https://www.iso.org/cms/render/live/en/sites/
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[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123

1199
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[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Laliberte, Marc. “A Model for Calculating the Heat Capacity of Aqueous Solutions, with Updated Den-
sity and Viscosity Data.” Journal of Chemical & Engineering Data 54, no. 6 (June 11, 2009): 1725-60.
doi:10.1021/je8008123
[1] Magomedov, U. B. “The Thermal Conductivity of Binary and Multicomponent Aqueous Solutions of In-
organic Substances at High Parameters of State.” High Temperature 39, no. 2 (March 1, 2001): 221-26.
doi:10.1023/A:1017518731726.
[1] Magomedov, U. B. “The Thermal Conductivity of Binary and Multicomponent Aqueous Solutions of In-
organic Substances at High Parameters of State.” High Temperature 39, no. 2 (March 1, 2001): 221-26.
doi:10.1023/A:1017518731726.
[1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton,
FL: CRC press, 2014.
[1] McCleskey, R. Blaine. “Electrical Conductivity of Electrolytes Found In Natural Waters from (5 to 90) °C.”
Journal of Chemical & Engineering Data 56, no. 2 (February 10, 2011): 317-27. doi:10.1021/je101012n.
[1] Chen, Chau-Chyun, H. I. Britt, J. F. Boston, and L. B. Evans. “Local Composition Model for Excess Gibbs En-
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Journal 28, no. 4 (July 1, 1982): 588-96. doi:10.1002/aic.690280410
[2] Gmehling, Jurgen. Chemical Thermodynamics: For Process Simulation. Weinheim, Germany: Wiley-VCH,
2012.
[1] Speight, James. Lange’s Handbook of Chemistry. 16 edition. McGraw-Hill Professional, 2005.
[1] Arcis, Hugues, Jane P. Ferguson, Jenny S. Cox, and Peter R. Tremaine. “The Ionization Constant of Water at Ele-
vated Temperatures and Pressures: New Data from Direct Conductivity Measurements and Revised Formulations
from T = 273 K to 674 K and p = 0.1 MPa to 31 MPa.” Journal of Physical and Chemical Reference Data 49, no.
3 (July 23, 2020): 033103. https://doi.org/10.1063/1.5127662.
[1] Bandura, Andrei V., and Serguei N. Lvov. “The Ionization Constant of Water over Wide Ranges of Tem-
perature and Density.” Journal of Physical and Chemical Reference Data 35, no. 1 (March 1, 2006): 15-30.
doi:10.1063/1.1928231
[1] Bandura, Andrei V., and Serguei N. Lvov. “The Ionization Constant of Water over Wide Ranges of Tem-
perature and Density.” Journal of Physical and Chemical Reference Data 35, no. 1 (March 1, 2006): 15-30.
doi:10.1063/1.1928231
[1] Marshall, William L., and E. U. Franck. “Ion Product of Water Substance, 0-1000 degree C, 1010,000 Bars New
International Formulation and Its Background.” Journal of Physical and Chemical Reference Data 10, no. 2 (April
1, 1981): 295-304. doi:10.1063/1.555643.
[1] Walas, Stanley M. Phase Equilibria in Chemical Engineering. Butterworth-Heinemann, 1985.
[1] Soave, G. “Direct Calculation of Pure-Compound Vapour Pressures through Cubic Equations of State.” Fluid
Phase Equilibria 31, no. 2 (January 1, 1986): 203-7. doi:10.1016/0378-3812(86)90013-0.
[1] Thorade, Matthis, and Ali Saadat. “Partial Derivatives of Thermodynamic State Properties for Dynamic Simula-
tion.” Environmental Earth Sciences 70, no. 8 (April 10, 2013): 3497-3503. doi:10.1007/s12665-013-2394-z.
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[1] Fedors, R. F. “A Method to Estimate Critical Volumes.” AIChE Journal 25, no. 1 (1979): 202-202. https://doi.
org/10.1002/aic.690250129.
[2] Green, Don, and Robert Perry. Perry’s Chemical Engineers’ Handbook, Eighth Edition. McGraw-Hill Profes-
sional, 2007.
[1] Wilson, G. M., and L. V. Jasperson. “Critical Constants Tc, Pc, Estimation Based on Zero, First and Second Order
Methods.” In Proceedings of the AIChE Spring Meeting, 21, 1996.
[2] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
[3] Yan, Xinjian, Qian Dong, and Xiangrong Hong. “Reliability Analysis of Group-Contribution Methods in Predict-
ing Critical Temperatures of Organic Compounds.” Journal of Chemical & Engineering Data 48, no. 2 (March 1,
2003): 374-80. https://doi.org/10.1021/je025596f.

1212 Bibliography
 PYTHON MODULE INDEX

t
thermo.activity, 51
thermo.bulk, 62
thermo.chemical, 76
thermo.chemical_package, 115
thermo.datasheet, 129
thermo.electrochem, 130
thermo.eos, 151
thermo.eos_alpha_functions, 375
thermo.eos_mix, 256
thermo.eos_mix_methods, 357
thermo.eos_volume, 362
thermo.equilibrium, 402
thermo.flash, 559
thermo.functional_groups, 572
thermo.group_contribution.fedors, 1126
thermo.group_contribution.joback, 1115
thermo.group_contribution.wilson_jasperson,
1127
thermo.heat_capacity, 605
thermo.interaction_parameters, 623
thermo.interface, 618
thermo.law, 627
thermo.mixture, 638
thermo.nrtl, 629
thermo.permittivity, 680
thermo.phase_change, 890
thermo.phase_identification, 895
thermo.phases, 682
thermo.property_package, 895
thermo.regular_solution, 907
thermo.stream, 912
thermo.thermal_conductivity, 981
thermo.unifac, 994
thermo.uniquac, 1105
thermo.utils, 1032
thermo.vapor_pressure, 1062
thermo.viscosity, 1067
thermo.volume, 1079
thermo.wilson, 1094

1213
thermo Documentation, Release 0.2.24

1214 Python Module Index

 INDEX

Symbols 356
a_alpha_and_derivatives_full()
__add__() (thermo.chemical_package.ChemicalConstantsPackage (in module
method), 121 thermo.eos_mix_methods), 358
a_alpha_and_derivatives_pure()
__add__() (thermo.chemical_package.PropertyCorrelationsPackage
method), 128 (thermo.eos.APISRK method), 235
__call__() (thermo.utils.TDependentProperty method), a_alpha_and_derivatives_pure()
1036 (thermo.eos.GCEOS method), 174
__call__() (thermo.utils.TPDependentProperty a_alpha_and_derivatives_pure() (thermo.eos.IG
method), 1049 method), 249
__eq__() (thermo.activity.GibbsExcess method), 54 a_alpha_and_derivatives_pure() (thermo.eos.PR
__eq__() (thermo.phases.Phase method), 792 method), 209
__hash__() (thermo.activity.GibbsExcess method), 54 a_alpha_and_derivatives_pure()
__hash__() (thermo.phases.Phase method), 792 (thermo.eos.PRSV method), 214
__repr__() (thermo.activity.GibbsExcess method), 54 a_alpha_and_derivatives_pure()
__repr__() (thermo.eos.GCEOS method), 174 (thermo.eos.PRSV2 method), 217
__repr__() (thermo.phases.CEOSGas method), 864 a_alpha_and_derivatives_pure()
__repr__() (thermo.phases.HelmholtzEOS method), (thermo.eos.PRTranslatedPoly method),
886 223
__repr__() (thermo.phases.IdealGas method), 857 a_alpha_and_derivatives_pure() (thermo.eos.RK
__repr__() (thermo.phases.VirialCSP method), 877 method), 247
__repr__() (thermo.phases.VirialGas method), 870 a_alpha_and_derivatives_pure() (thermo.eos.SRK
__repr__() (thermo.utils.TDependentProperty method), method), 229
1036 a_alpha_and_derivatives_pure()
(thermo.eos.TWUPR method), 220
A a_alpha_and_derivatives_pure()
A (thermo.chemical.Chemical property), 86 (thermo.eos.TWUSRK method), 232
a (thermo.eos.IG attribute), 249 a_alpha_and_derivatives_pure()
A (thermo.eos_mix.PSRKMixingRules attribute), 356 (thermo.eos.VDW method), 244
A (thermo.mixture.Mixture property), 648 a_alpha_and_derivatives_pure()
A (thermo.stream.StreamArgs property), 979 (thermo.eos_alpha_functions.Almeida_a_alpha
A() (thermo.equilibrium.EquilibriumState method), 451 method), 384
A() (thermo.phases.Phase method), 734 a_alpha_and_derivatives_pure()
a_alpha_aijs_composition_independent() (in (thermo.eos_alpha_functions.Androulakis_a_alpha
module thermo.eos_mix_methods), 357 method), 384
a_alpha_and_derivatives() (in module a_alpha_and_derivatives_pure()
thermo.eos_mix_methods), 359 (thermo.eos_alpha_functions.Chen_Yang_a_alpha
a_alpha_and_derivatives() (thermo.eos.GCEOS method), 385
method), 174 a_alpha_and_derivatives_pure()
a_alpha_and_derivatives() (thermo.eos_alpha_functions.Coquelet_a_alpha
(thermo.eos_mix.GCEOSMIX method), 272 method), 385
a_alpha_and_derivatives() a_alpha_and_derivatives_pure()
(thermo.eos_mix.PSRKMixingRules method), (thermo.eos_alpha_functions.Gasem_a_alpha

1215
thermo Documentation, Release 0.2.24

method), 386 method), 396

a_alpha_and_derivatives_pure() a_alpha_and_derivatives_pure()
(thermo.eos_alpha_functions.Gibbons_Laughton_a_alpha (thermo.eos_alpha_functions.TwuPR95_a_alpha
method), 386 method), 397
a_alpha_and_derivatives_pure() a_alpha_and_derivatives_pure()
(thermo.eos_alpha_functions.Haghtalab_a_alpha (thermo.eos_alpha_functions.TwuSRK95_a_alpha
method), 387 method), 399
a_alpha_and_derivatives_pure() a_alpha_and_derivatives_pure()
(thermo.eos_alpha_functions.Harmens_Knapp_a_alpha (thermo.eos_alpha_functions.Yu_Lu_a_alpha
method), 388 method), 401
a_alpha_and_derivatives_pure() a_alpha_and_derivatives_quadratic_terms() (in
(thermo.eos_alpha_functions.Heyen_a_alpha module thermo.eos_mix_methods), 360
method), 388 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha
(thermo.eos_alpha_functions.Mathias_1983_a_alpha method), 390
method), 389 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_alpha_functions.Soave_1979_a_alpha
(thermo.eos_alpha_functions.Mathias_Copeman_a_alpha method), 395
method), 389 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_alpha_functions.Twu91_a_alpha
(thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha
method), 397
method), 390 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_alpha_functions.TwuPR95_a_alpha
(thermo.eos_alpha_functions.Mathias_Copeman_untruncated_a_alpha
method), 398
method), 390 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_alpha_functions.TwuSRK95_a_alpha
(thermo.eos_alpha_functions.Melhem_a_alpha method), 400
method), 391 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_mix.IGMIX method), 354
(thermo.eos_alpha_functions.Poly_a_alpha a_alpha_and_derivatives_vectorized()
method), 391 (thermo.eos_mix.PRMIX method), 302
a_alpha_and_derivatives_pure() a_alpha_and_derivatives_vectorized()
(thermo.eos_alpha_functions.Saffari_a_alpha (thermo.eos_mix.PRSV2MIX method), 314
method), 392 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_mix.PRSVMIX method), 311
(thermo.eos_alpha_functions.Schwartzentruber_a_alpha
a_alpha_and_derivatives_vectorized()
method), 393 (thermo.eos_mix.RKMIX method), 351
a_alpha_and_derivatives_pure() a_alpha_and_derivatives_vectorized()
(thermo.eos_alpha_functions.Soave_1972_a_alpha (thermo.eos_mix.SRKMIX method), 327
method), 393 a_alpha_and_derivatives_vectorized()
a_alpha_and_derivatives_pure() (thermo.eos_mix.VDWMIX method), 346
(thermo.eos_alpha_functions.Soave_1979_a_alphaa_alpha_base (class in thermo.eos_alpha_functions),
method), 394 384
a_alpha_and_derivatives_pure() a_alpha_for_Psat() (thermo.eos.GCEOS method),
(thermo.eos_alpha_functions.Soave_1984_a_alpha 175
method), 394 a_alpha_for_V() (thermo.eos.GCEOS method), 175
a_alpha_and_derivatives_pure() a_alpha_ijs (thermo.eos_mix.GCEOSMIX property),
(thermo.eos_alpha_functions.Soave_1993_a_alpha 272
method), 395 a_alpha_plot() (thermo.eos.GCEOS method), 176
a_alpha_and_derivatives_pure() a_alpha_pure() (thermo.eos.APISRK method), 235
(thermo.eos_alpha_functions.Trebble_Bishnoi_a_alpha
a_alpha_pure() (thermo.eos.IG method), 249
method), 396 a_alpha_pure() (thermo.eos.PR method), 209
a_alpha_and_derivatives_pure() a_alpha_pure() (thermo.eos.PRSV method), 215
(thermo.eos_alpha_functions.Twu91_a_alpha a_alpha_pure() (thermo.eos.PRSV2 method), 218

1216 Index
 thermo Documentation, Release 0.2.24

a_alpha_pure() (thermo.eos.PRTranslatedPoly method), 398

method), 223 a_alpha_pure() (thermo.eos_alpha_functions.TwuSRK95_a_alpha
a_alpha_pure() (thermo.eos.RK method), 247 method), 400
a_alpha_pure() (thermo.eos.SRK method), 230 a_alpha_pure() (thermo.eos_alpha_functions.Yu_Lu_a_alpha
a_alpha_pure() (thermo.eos.TWUPR method), 221 method), 401
a_alpha_pure() (thermo.eos.TWUSRK method), 233 a_alpha_quadratic_terms() (in module
a_alpha_pure() (thermo.eos.VDW method), 244 thermo.eos_mix_methods), 360
a_alpha_pure() (thermo.eos_alpha_functions.Almeida_a_alpha
a_alphas_vectorized()
method), 384 (thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha
a_alpha_pure() (thermo.eos_alpha_functions.Androulakis_a_alphamethod), 390
method), 385 a_alphas_vectorized()
a_alpha_pure() (thermo.eos_alpha_functions.Chen_Yang_a_alpha (thermo.eos_alpha_functions.Soave_1979_a_alpha
method), 385 method), 395
a_alpha_pure() (thermo.eos_alpha_functions.Coquelet_a_alpha
a_alphas_vectorized()
method), 386 (thermo.eos_alpha_functions.Twu91_a_alpha
a_alpha_pure() (thermo.eos_alpha_functions.Gasem_a_alpha method), 397
method), 386 a_alphas_vectorized()
a_alpha_pure() (thermo.eos_alpha_functions.Gibbons_Laughton_a_alpha
(thermo.eos_alpha_functions.TwuPR95_a_alpha
method), 387 method), 399
a_alpha_pure() (thermo.eos_alpha_functions.Haghtalab_a_alpha
a_alphas_vectorized()
method), 387 (thermo.eos_alpha_functions.TwuSRK95_a_alpha
a_alpha_pure() (thermo.eos_alpha_functions.Harmens_Knapp_a_alpha
method), 400
method), 388 a_alphas_vectorized() (thermo.eos_mix.IGMIX
a_alpha_pure() (thermo.eos_alpha_functions.Heyen_a_alpha method), 355
method), 389 a_alphas_vectorized() (thermo.eos_mix.PRMIX
a_alpha_pure() (thermo.eos_alpha_functions.Mathias_1983_a_alpha
method), 303
method), 389 a_alphas_vectorized() (thermo.eos_mix.PRSV2MIX
a_alpha_pure() (thermo.eos_alpha_functions.Mathias_Copeman_a_alpha
method), 314
method), 390 a_alphas_vectorized() (thermo.eos_mix.PRSVMIX
a_alpha_pure() (thermo.eos_alpha_functions.Mathias_Copeman_poly_a_alpha
method), 312
method), 390 a_alphas_vectorized() (thermo.eos_mix.RKMIX
a_alpha_pure() (thermo.eos_alpha_functions.Mathias_Copeman_untruncated_a_alpha
method), 351
method), 391 a_alphas_vectorized() (thermo.eos_mix.SRKMIX
a_alpha_pure() (thermo.eos_alpha_functions.Melhem_a_alpha method), 328
method), 391 a_alphas_vectorized() (thermo.eos_mix.VDWMIX
a_alpha_pure() (thermo.eos_alpha_functions.Poly_a_alpha method), 346
method), 392 A_dep() (thermo.equilibrium.EquilibriumState method),
a_alpha_pure() (thermo.eos_alpha_functions.Saffari_a_alpha 452
method), 393 A_dep() (thermo.phases.Phase method), 734
a_alpha_pure() (thermo.eos_alpha_functions.Schwartzentruber_a_alpha
A_dep_flow() (thermo.equilibrium.EquilibriumState
method), 393 method), 452
a_alpha_pure() (thermo.eos_alpha_functions.Soave_1972_a_alpha
A_dep_flow() (thermo.phases.Phase method), 734
method), 394 A_dep_g (thermo.eos.GCEOS property), 164
a_alpha_pure() (thermo.eos_alpha_functions.Soave_1979_a_alpha
A_dep_l (thermo.eos.GCEOS property), 164
method), 395 A_dep_mass() (thermo.equilibrium.EquilibriumState
a_alpha_pure() (thermo.eos_alpha_functions.Soave_1984_a_alphamethod), 452
method), 394 A_dep_mass() (thermo.phases.Phase method), 735
a_alpha_pure() (thermo.eos_alpha_functions.Soave_1993_a_alpha
A_flow() (thermo.equilibrium.EquilibriumState
method), 395 method), 452
a_alpha_pure() (thermo.eos_alpha_functions.Trebble_Bishnoi_a_alpha
A_flow() (thermo.phases.Phase method), 735
method), 396 A_formation_ideal_gas()
a_alpha_pure() (thermo.eos_alpha_functions.Twu91_a_alpha (thermo.equilibrium.EquilibriumState method),
method), 397 452
a_alpha_pure() (thermo.eos_alpha_functions.TwuPR95_a_alpha
A_formation_ideal_gas() (thermo.phases.Phase

Index 1217
thermo Documentation, Release 0.2.24

method), 735 add_correlation() (thermo.utils.TDependentProperty

A_formation_ideal_gas_mass() method), 1036
(thermo.equilibrium.EquilibriumState method), add_method() (thermo.utils.TDependentProperty
452 method), 1039
A_formation_ideal_gas_mass() add_method() (thermo.utils.TPDependentProperty
(thermo.phases.Phase method), 735 method), 1049
A_ideal_gas() (thermo.equilibrium.EquilibriumState add_tabular_data() (thermo.utils.TDependentProperty
method), 453 method), 1040
A_ideal_gas() (thermo.phases.Phase method), 735 add_tabular_data() (thermo.utils.TPDependentProperty
A_ideal_gas_mass() (thermo.equilibrium.EquilibriumState method), 1050
method), 453 add_tabular_data_P()
A_ideal_gas_mass() (thermo.phases.Phase method), (thermo.utils.TPDependentProperty method),
735 1050
A_mass (thermo.stream.StreamArgs property), 979 aliases (thermo.equilibrium.EquilibriumState prop-
A_mass() (thermo.equilibrium.EquilibriumState erty), 509
method), 453 aliases (thermo.phases.Phase property), 792
A_mass() (thermo.phases.Phase method), 735 all_methods (thermo.utils.MixtureProperty attribute),
A_reactive() (thermo.equilibrium.EquilibriumState 1056
method), 453 all_poly_fit (thermo.utils.MixtureProperty attribute),
A_reactive() (thermo.phases.Phase method), 735 1056
A_reactive_mass() (thermo.equilibrium.EquilibriumStateAlmeida_a_alpha (class in
method), 453 thermo.eos_alpha_functions), 384
A_reactive_mass() (thermo.phases.Phase method), Almeida_alpha_pure() (in module
736 thermo.eos_alpha_functions), 402
absolute_permittivity (thermo.chemical.Chemical alpha (thermo.chemical.Chemical property), 100
property), 99 alpha (thermo.mixture.Mixture property), 665
Actinium_atom_count_flow() alpha() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 509
453 alpha() (thermo.phases.Phase method), 792
Actinium_atom_count_flow() (thermo.phases.Phase alphag (thermo.chemical.Chemical property), 100
method), 736 alphag (thermo.mixture.Mixture property), 665
Actinium_atom_flow() alphags (thermo.mixture.Mixture property), 665
(thermo.equilibrium.EquilibriumState method), alphal (thermo.chemical.Chemical property), 100
453 alphal (thermo.mixture.Mixture property), 666
Actinium_atom_flow() (thermo.phases.Phase alphals (thermo.mixture.Mixture property), 666
method), 736 alphas() (thermo.nrtl.NRTL method), 633
Actinium_atom_fraction() Aluminium_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
453 454
Actinium_atom_fraction() (thermo.phases.Phase Aluminium_atom_count_flow()
method), 736 (thermo.phases.Phase method), 736
Actinium_atom_mass_flow() Aluminium_atom_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
453 454
Actinium_atom_mass_flow() (thermo.phases.Phase Aluminium_atom_flow() (thermo.phases.Phase
method), 736 method), 736
Actinium_atom_mass_fraction() Aluminium_atom_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
453 454
Actinium_atom_mass_fraction() Aluminium_atom_fraction() (thermo.phases.Phase
(thermo.phases.Phase method), 736 method), 736
activities() (thermo.equilibrium.EquilibriumState Aluminium_atom_mass_flow()
method), 509 (thermo.equilibrium.EquilibriumState method),
activities() (thermo.phases.Phase method), 792 454

1218 Index
 thermo Documentation, Release 0.2.24

Aluminium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),

method), 736 454
Aluminium_atom_mass_fraction() Antimony_atom_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 736
454 Antimony_atom_fraction()
Aluminium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 736 454
Am (thermo.chemical.Chemical property), 87 Antimony_atom_fraction() (thermo.phases.Phase
Am (thermo.mixture.Mixture property), 648 method), 736
Americium_atom_count_flow() Antimony_atom_mass_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
454 454
Americium_atom_count_flow() Antimony_atom_mass_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 736 method), 737
Americium_atom_flow() Antimony_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
454 454
Americium_atom_flow() (thermo.phases.Phase Antimony_atom_mass_fraction()
method), 736 (thermo.phases.Phase method), 737
Americium_atom_fraction() API (thermo.chemical.Chemical property), 87
(thermo.equilibrium.EquilibriumState method), API (thermo.mixture.Mixture property), 648
454 API() (thermo.equilibrium.EquilibriumState method),
Americium_atom_fraction() (thermo.phases.Phase 452
method), 736 API() (thermo.phases.Phase method), 734
Americium_atom_mass_flow() APISRK (class in thermo.eos), 234
(thermo.equilibrium.EquilibriumState method), APISRK_a_alpha_and_derivatives_vectorized()
454 (in module thermo.eos_alpha_functions), 382
Americium_atom_mass_flow() (thermo.phases.Phase APISRK_a_alphas_vectorized() (in module
method), 736 thermo.eos_alpha_functions), 377
Americium_atom_mass_fraction() APISRKMIX (class in thermo.eos_mix), 331
(thermo.equilibrium.EquilibriumState method), Argon_atom_count_flow()
454 (thermo.equilibrium.EquilibriumState method),
Americium_atom_mass_fraction() 454
(thermo.phases.Phase method), 736 Argon_atom_count_flow() (thermo.phases.Phase
ammonia_molar_weight() method), 737
(thermo.equilibrium.EquilibriumState method), Argon_atom_flow() (thermo.equilibrium.EquilibriumState
509 method), 454
ammonia_molar_weight() (thermo.phases.Phase Argon_atom_flow() (thermo.phases.Phase method),
method), 792 737
ammonia_partial_pressure() Argon_atom_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
509 454
ammonia_partial_pressure() (thermo.phases.Phase Argon_atom_fraction() (thermo.phases.Phase
method), 792 method), 737
Androulakis_a_alpha (class in Argon_atom_mass_flow()
thermo.eos_alpha_functions), 384 (thermo.equilibrium.EquilibriumState method),
Androulakis_alpha_pure() (in module 454
thermo.eos_alpha_functions), 402 Argon_atom_mass_flow() (thermo.phases.Phase
Antimony_atom_count_flow() method), 737
(thermo.equilibrium.EquilibriumState method), Argon_atom_mass_fraction()
454 (thermo.equilibrium.EquilibriumState method),
Antimony_atom_count_flow() (thermo.phases.Phase 454
method), 736 Argon_atom_mass_fraction() (thermo.phases.Phase
Antimony_atom_flow() method), 737

Index 1219
thermo Documentation, Release 0.2.24

argon_molar_weight() method), 737

(thermo.equilibrium.EquilibriumState method), Astatine_atom_flow()
509 (thermo.equilibrium.EquilibriumState method),
argon_molar_weight() (thermo.phases.Phase 455
method), 792 Astatine_atom_flow() (thermo.phases.Phase
argon_partial_pressure() method), 737
(thermo.equilibrium.EquilibriumState method), Astatine_atom_fraction()
509 (thermo.equilibrium.EquilibriumState method),
argon_partial_pressure() (thermo.phases.Phase 455
method), 792 Astatine_atom_fraction() (thermo.phases.Phase
aromatic_rings (thermo.chemical.Chemical property), method), 737
100 Astatine_atom_mass_flow()
Arsenic_atom_count_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 455
454 Astatine_atom_mass_flow() (thermo.phases.Phase
Arsenic_atom_count_flow() (thermo.phases.Phase method), 737
method), 737 Astatine_atom_mass_fraction()
Arsenic_atom_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 455
454 Astatine_atom_mass_fraction()
Arsenic_atom_flow() (thermo.phases.Phase method), (thermo.phases.Phase method), 737
737 atom_content() (thermo.equilibrium.EquilibriumState
Arsenic_atom_fraction() method), 509
(thermo.equilibrium.EquilibriumState method), atom_content() (thermo.phases.Phase method), 793
455 atom_count_flows() (thermo.equilibrium.EquilibriumState
Arsenic_atom_fraction() (thermo.phases.Phase method), 509
method), 737 atom_count_flows() (thermo.phases.Phase method),
Arsenic_atom_mass_flow() 793
(thermo.equilibrium.EquilibriumState method), atom_flows() (thermo.equilibrium.EquilibriumState
455 method), 509
Arsenic_atom_mass_flow() (thermo.phases.Phase atom_flows() (thermo.phases.Phase method), 793
method), 737 atom_fractions (thermo.chemical.Chemical property),
Arsenic_atom_mass_fraction() 101
(thermo.equilibrium.EquilibriumState method), atom_fractions (thermo.mixture.Mixture property),
455 666
Arsenic_atom_mass_fraction() atom_fractions() (thermo.equilibrium.EquilibriumState
(thermo.phases.Phase method), 737 method), 510
as_EquilibriumState() (thermo.phases.Phase atom_fractions() (thermo.phases.Phase method), 793
method), 793 atom_fractionss (thermo.mixture.Mixture property),
as_EquilibriumStream() (thermo.phases.Phase 666
method), 793 atom_mass_flows() (thermo.equilibrium.EquilibriumState
as_json() (thermo.activity.GibbsExcess method), 54 method), 510
as_json() (thermo.bulk.BulkSettings method), 75 atom_mass_flows() (thermo.phases.Phase method),
as_json() (thermo.chemical_package.ChemicalConstantsPackage 793
method), 121 atom_mass_fractions()
as_json() (thermo.eos.GCEOS method), 176 (thermo.equilibrium.EquilibriumState method),
as_json() (thermo.phases.Phase method), 793 510
as_json() (thermo.utils.MixtureProperty method), 1056 atom_mass_fractions() (thermo.phases.Phase
as_json() (thermo.utils.TDependentProperty method), method), 794
1040 atoms (thermo.mixture.Mixture property), 666
Astatine_atom_count_flow() atomss (thermo.equilibrium.EquilibriumState property),
(thermo.equilibrium.EquilibriumState method), 510
455 atomss (thermo.mixture.Mixture property), 667
Astatine_atom_count_flow() (thermo.phases.Phase atomss (thermo.phases.Phase property), 794

1220 Index
 thermo Documentation, Release 0.2.24

autoflash (thermo.mixture.Mixture attribute), 667 455

Berkelium_atom_mass_flow() (thermo.phases.Phase
B method), 738
b (thermo.eos.IG attribute), 250 Berkelium_atom_mass_fraction()
B() (thermo.phases.VirialGas method), 870 (thermo.equilibrium.EquilibriumState method),
B_from_Z() (thermo.equilibrium.EquilibriumState 455
method), 455 Berkelium_atom_mass_fraction()
B_interactions() (thermo.phases.VirialCSP method), (thermo.phases.Phase method), 738
876 Beryllium_atom_count_flow()
B_pures() (thermo.phases.VirialCSP method), 876 (thermo.equilibrium.EquilibriumState method),
BAHADORI_L (in module thermo.thermal_conductivity), 455
985 Beryllium_atom_count_flow()
balance_ions() (in module thermo.electrochem), 146 (thermo.phases.Phase method), 738
Barium_atom_count_flow() Beryllium_atom_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
455 455
Barium_atom_count_flow() (thermo.phases.Phase Beryllium_atom_flow() (thermo.phases.Phase
method), 737 method), 738
Barium_atom_flow() (thermo.equilibrium.EquilibriumState Beryllium_atom_fraction()
method), 455 (thermo.equilibrium.EquilibriumState method),
Barium_atom_flow() (thermo.phases.Phase method), 456
737 Beryllium_atom_fraction() (thermo.phases.Phase
Barium_atom_fraction() method), 738
(thermo.equilibrium.EquilibriumState method), Beryllium_atom_mass_flow()
455 (thermo.equilibrium.EquilibriumState method),
Barium_atom_fraction() (thermo.phases.Phase 456
method), 737 Beryllium_atom_mass_flow() (thermo.phases.Phase
Barium_atom_mass_flow() method), 738
(thermo.equilibrium.EquilibriumState method), Beryllium_atom_mass_fraction()
455 (thermo.equilibrium.EquilibriumState method),
Barium_atom_mass_flow() (thermo.phases.Phase 456
method), 737 Beryllium_atom_mass_fraction()
Barium_atom_mass_fraction() (thermo.phases.Phase method), 738
(thermo.equilibrium.EquilibriumState method), beta (thermo.bulk.Bulk property), 68
455 beta (thermo.phases.Phase property), 794
Barium_atom_mass_fraction() beta_g (thermo.eos.GCEOS property), 177
(thermo.phases.Phase method), 738 beta_l (thermo.eos.GCEOS property), 177
Berkelium_atom_count_flow() beta_mass (thermo.phases.Phase property), 794
(thermo.equilibrium.EquilibriumState method), BETA_METHODS (in module thermo.bulk), 76
455 beta_volume (thermo.phases.Phase property), 794
Berkelium_atom_count_flow() betas (thermo.equilibrium.EquilibriumState attribute),
(thermo.phases.Phase method), 738 510
Berkelium_atom_flow() betas (thermo.stream.EquilibriumStream attribute), 963
(thermo.equilibrium.EquilibriumState method), betas_liquids (thermo.equilibrium.EquilibriumState
455 property), 510
Berkelium_atom_flow() (thermo.phases.Phase betas_mass (thermo.bulk.Bulk property), 68
method), 738 betas_mass (thermo.equilibrium.EquilibriumState prop-
Berkelium_atom_fraction() erty), 510
(thermo.equilibrium.EquilibriumState method), betas_mass_liquids (thermo.equilibrium.EquilibriumState
455 property), 510
Berkelium_atom_fraction() (thermo.phases.Phase betas_mass_states (thermo.equilibrium.EquilibriumState
method), 738 property), 511
Berkelium_atom_mass_flow() betas_states (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), property), 511

Index 1221
thermo Documentation, Release 0.2.24

betas_volume (thermo.bulk.Bulk property), 68 Bohrium_atom_mass_fraction()

betas_volume (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
property), 511 456
betas_volume_liquids Bohrium_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState prop- (thermo.phases.Phase method), 738
erty), 511 Bond() (thermo.chemical.Chemical method), 87
betas_volume_states Bond() (thermo.mixture.Mixture method), 648
(thermo.equilibrium.EquilibriumState prop- Boron_atom_count_flow()
erty), 511 (thermo.equilibrium.EquilibriumState method),
Bismuth_atom_count_flow() 456
(thermo.equilibrium.EquilibriumState method), Boron_atom_count_flow() (thermo.phases.Phase
456 method), 739
Bismuth_atom_count_flow() (thermo.phases.Phase Boron_atom_flow() (thermo.equilibrium.EquilibriumState
method), 738 method), 456
Bismuth_atom_flow() Boron_atom_flow() (thermo.phases.Phase method),
(thermo.equilibrium.EquilibriumState method), 739
456 Boron_atom_fraction()
Bismuth_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
738 456
Bismuth_atom_fraction() Boron_atom_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Boron_atom_mass_flow()
Bismuth_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 738 456
Bismuth_atom_mass_flow() Boron_atom_mass_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Boron_atom_mass_fraction()
Bismuth_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 738 456
Bismuth_atom_mass_fraction() Boron_atom_mass_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Bromine_atom_count_flow()
Bismuth_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 738 456
Bohrium_atom_count_flow() Bromine_atom_count_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Bromine_atom_flow()
Bohrium_atom_count_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 738 456
Bohrium_atom_flow() Bromine_atom_flow() (thermo.phases.Phase method),
(thermo.equilibrium.EquilibriumState method), 739
456 Bromine_atom_fraction()
Bohrium_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
738 456
Bohrium_atom_fraction() Bromine_atom_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Bromine_atom_mass_flow()
Bohrium_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 738 457
Bohrium_atom_mass_flow() Bromine_atom_mass_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 739
456 Bromine_atom_mass_fraction()
Bohrium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 738 457

1222 Index
 thermo Documentation, Release 0.2.24

Bromine_atom_mass_fraction() 457
(thermo.phases.Phase method), 739 Caesium_atom_count_flow() (thermo.phases.Phase
Bulk (class in thermo.bulk), 62 method), 739
bulk (thermo.equilibrium.EquilibriumState attribute), Caesium_atom_flow()
511 (thermo.equilibrium.EquilibriumState method),
bulk (thermo.stream.EquilibriumStream attribute), 964 457
bulk_phase_type (thermo.phases.Phase attribute), 794 Caesium_atom_flow() (thermo.phases.Phase method),
BulkSettings (class in thermo.bulk), 72 739
Bvirial (thermo.chemical.Chemical property), 87 Caesium_atom_fraction()
Bvirial (thermo.mixture.Mixture property), 648 (thermo.equilibrium.EquilibriumState method),
Bvirial() (thermo.phases.Phase method), 739 457
BVirial_Tsonopoulos_extended_ab() (in module Caesium_atom_fraction() (thermo.phases.Phase
thermo.functional_groups), 604 method), 740
Caesium_atom_mass_flow()
C (thermo.equilibrium.EquilibriumState method),
C() (thermo.phases.VirialGas method), 870 457
c1 (thermo.eos.GCEOS attribute), 177 Caesium_atom_mass_flow() (thermo.phases.Phase
c1 (thermo.eos.PR attribute), 210 method), 740
c1 (thermo.eos.RK attribute), 247 Caesium_atom_mass_fraction()
c1 (thermo.eos.SRK attribute), 230 (thermo.equilibrium.EquilibriumState method),
c2 (thermo.eos.GCEOS attribute), 177 457
c2 (thermo.eos.PR attribute), 210 Caesium_atom_mass_fraction()
c2 (thermo.eos.RK attribute), 247 (thermo.phases.Phase method), 740
c2 (thermo.eos.SRK attribute), 230 calc_H() (thermo.chemical.Chemical method), 101
C_interactions() (thermo.phases.VirialCSP method), calc_H_excess() (thermo.chemical.Chemical method),
877 101
C_pures() (thermo.phases.VirialCSP method), 877 calc_S() (thermo.chemical.Chemical method), 101
Cadmium_atom_count_flow() calc_S_excess() (thermo.chemical.Chemical method),
(thermo.equilibrium.EquilibriumState method), 101
457 Calcium_atom_count_flow()
Cadmium_atom_count_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 739 457
Cadmium_atom_flow() Calcium_atom_count_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 740
457 Calcium_atom_flow()
Cadmium_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
739 457
Cadmium_atom_fraction() Calcium_atom_flow() (thermo.phases.Phase method),
(thermo.equilibrium.EquilibriumState method), 740
457 Calcium_atom_fraction()
Cadmium_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 739 457
Cadmium_atom_mass_flow() Calcium_atom_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 740
457 Calcium_atom_mass_flow()
Cadmium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 739 457
Cadmium_atom_mass_fraction() Calcium_atom_mass_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 740
457 Calcium_atom_mass_fraction()
Cadmium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 739 457
Caesium_atom_count_flow() Calcium_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 740

Index 1223
thermo Documentation, Release 0.2.24

calculate() (thermo.chemical.Chemical method), 101 method), 1089

calculate() (thermo.heat_capacity.HeatCapacityGas calculate() (thermo.volume.VolumeSolid method),
method), 610 1087
calculate() (thermo.heat_capacity.HeatCapacityGasMixturecalculate() (thermo.volume.VolumeSolidMixture
method), 615 method), 1093
calculate() (thermo.heat_capacity.HeatCapacityLiquid calculate_derivative()
method), 608 (thermo.utils.TDependentProperty method),
calculate() (thermo.heat_capacity.HeatCapacityLiquidMixture 1040
method), 614 calculate_derivative_P()
calculate() (thermo.heat_capacity.HeatCapacitySolid (thermo.utils.MixtureProperty method), 1056
method), 612 calculate_derivative_P()
calculate() (thermo.heat_capacity.HeatCapacitySolidMixture (thermo.utils.TPDependentProperty method),
method), 617 1051
calculate() (thermo.interface.SurfaceTension calculate_derivative_T()
method), 620 (thermo.utils.MixtureProperty method), 1057
calculate() (thermo.interface.SurfaceTensionMixture calculate_derivative_T()
method), 622 (thermo.utils.TPDependentProperty method),
calculate() (thermo.permittivity.PermittivityLiquid 1051
method), 682 calculate_integral()
calculate() (thermo.phase_change.EnthalpySublimation (thermo.utils.TDependentProperty method),
method), 894 1041
calculate() (thermo.phase_change.EnthalpyVaporizationcalculate_integral_over_T()
method), 892 (thermo.utils.TDependentProperty method),
calculate() (thermo.stream.Stream method), 976 1041
calculate() (thermo.thermal_conductivity.ThermalConductivityGas
calculate_P() (thermo.thermal_conductivity.ThermalConductivityGas
method), 988 method), 988
calculate() (thermo.thermal_conductivity.ThermalConductivityGasMixture
calculate_P() (thermo.thermal_conductivity.ThermalConductivityLiquid
method), 993 method), 984
calculate() (thermo.thermal_conductivity.ThermalConductivityLiquid
calculate_P() (thermo.viscosity.ViscosityGas
method), 983 method), 1073
calculate() (thermo.thermal_conductivity.ThermalConductivityLiquidMixture
calculate_P() (thermo.viscosity.ViscosityLiquid
method), 991 method), 1070
calculate() (thermo.utils.TDependentProperty calculate_P() (thermo.volume.VolumeGas method),
method), 1040 1085
calculate() (thermo.utils.TPDependentProperty calculate_P() (thermo.volume.VolumeLiquid method),
method), 1050 1082
calculate() (thermo.vapor_pressure.SublimationPressurecalculate_PH() (thermo.chemical.Chemical method),
method), 1066 101
calculate() (thermo.vapor_pressure.VaporPressure calculate_PS() (thermo.chemical.Chemical method),
method), 1064 101
calculate() (thermo.viscosity.ViscosityGas method), calculate_TH() (thermo.chemical.Chemical method),
1073 101
calculate() (thermo.viscosity.ViscosityGasMixture calculate_TS() (thermo.chemical.Chemical method),
method), 1078 101
calculate() (thermo.viscosity.ViscosityLiquid method), calculated_Cpig_coeffs
1070 (thermo.group_contribution.joback.Joback
calculate() (thermo.viscosity.ViscosityLiquidMixture attribute), 1123
method), 1076 calculated_mul_coeffs
calculate() (thermo.volume.VolumeGas method), 1085 (thermo.group_contribution.joback.Joback
calculate() (thermo.volume.VolumeGasMixture attribute), 1123
method), 1091 Californium_atom_count_flow()
calculate() (thermo.volume.VolumeLiquid method), (thermo.equilibrium.EquilibriumState method),
1081 457
calculate() (thermo.volume.VolumeLiquidMixture Californium_atom_count_flow()

1224 Index
 thermo Documentation, Release 0.2.24

(thermo.phases.Phase method), 740 511

Californium_atom_flow() carbon_dioxide_partial_pressure()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 794
457 Carcinogens (thermo.equilibrium.EquilibriumState
Californium_atom_flow() (thermo.phases.Phase property), 458
method), 740 Carcinogens (thermo.phases.Phase property), 740
Californium_atom_fraction() CASs (thermo.equilibrium.EquilibriumState property),
(thermo.equilibrium.EquilibriumState method), 457
458 CASs (thermo.phases.Phase property), 739
Californium_atom_fraction() Ceilings (thermo.equilibrium.EquilibriumState prop-
(thermo.phases.Phase method), 740 erty), 458
Californium_atom_mass_flow() Ceilings (thermo.phases.Phase property), 740
(thermo.equilibrium.EquilibriumState method), CEOSGas (class in thermo.phases), 862
458 CEOSLiquid (class in thermo.phases), 866
Californium_atom_mass_flow() Cerium_atom_count_flow()
(thermo.phases.Phase method), 740 (thermo.equilibrium.EquilibriumState method),
Californium_atom_mass_fraction() 458
(thermo.equilibrium.EquilibriumState method), Cerium_atom_count_flow() (thermo.phases.Phase
458 method), 741
Californium_atom_mass_fraction() Cerium_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.phases.Phase method), 740 method), 458
Capillary() (thermo.chemical.Chemical method), 87 Cerium_atom_flow() (thermo.phases.Phase method),
Capillary() (thermo.mixture.Mixture method), 649 741
Carbon_atom_count_flow() Cerium_atom_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
458 458
Carbon_atom_count_flow() (thermo.phases.Phase Cerium_atom_fraction() (thermo.phases.Phase
method), 740 method), 741
Carbon_atom_flow() (thermo.equilibrium.EquilibriumState
Cerium_atom_mass_flow()
method), 458 (thermo.equilibrium.EquilibriumState method),
Carbon_atom_flow() (thermo.phases.Phase method), 458
740 Cerium_atom_mass_flow() (thermo.phases.Phase
Carbon_atom_fraction() method), 741
(thermo.equilibrium.EquilibriumState method), Cerium_atom_mass_fraction()
458 (thermo.equilibrium.EquilibriumState method),
Carbon_atom_fraction() (thermo.phases.Phase 458
method), 740 Cerium_atom_mass_fraction()
Carbon_atom_mass_flow() (thermo.phases.Phase method), 741
(thermo.equilibrium.EquilibriumState method), charge (thermo.chemical.Chemical property), 101
458 charge_balance (thermo.mixture.Mixture property),
Carbon_atom_mass_flow() (thermo.phases.Phase 667
method), 740 charges (thermo.equilibrium.EquilibriumState prop-
Carbon_atom_mass_fraction() erty), 511
(thermo.equilibrium.EquilibriumState method), charges (thermo.mixture.Mixture property), 667
458 charges (thermo.phases.Phase property), 794
Carbon_atom_mass_fraction() check_sufficient_inputs() (thermo.eos.GCEOS
(thermo.phases.Phase method), 740 method), 177
carbon_dioxide_molar_weight() chemgroups_to_matrix() (in module thermo.unifac),
(thermo.equilibrium.EquilibriumState method), 1023
511 Chemical (class in thermo.chemical), 76
carbon_dioxide_molar_weight() chemical_potential() (thermo.phases.Phase
(thermo.phases.Phase method), 794 method), 794
carbon_dioxide_partial_pressure() ChemicalConstantsPackage (class in
(thermo.equilibrium.EquilibriumState method), thermo.chemical_package), 116

Index 1225
thermo Documentation, Release 0.2.24

Chen_Yang_a_alpha (class in clean (thermo.stream.StreamArgs property), 980

thermo.eos_alpha_functions), 385 Cobalt_atom_count_flow()
Chen_Yang_alpha_pure() (in module (thermo.equilibrium.EquilibriumState method),
thermo.eos_alpha_functions), 402 459
Chlorine_atom_count_flow() Cobalt_atom_count_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 741
458 Cobalt_atom_flow() (thermo.equilibrium.EquilibriumState
Chlorine_atom_count_flow() (thermo.phases.Phase method), 459
method), 741 Cobalt_atom_flow() (thermo.phases.Phase method),
Chlorine_atom_flow() 741
(thermo.equilibrium.EquilibriumState method), Cobalt_atom_fraction()
458 (thermo.equilibrium.EquilibriumState method),
Chlorine_atom_flow() (thermo.phases.Phase 459
method), 741 Cobalt_atom_fraction() (thermo.phases.Phase
Chlorine_atom_fraction() method), 741
(thermo.equilibrium.EquilibriumState method), Cobalt_atom_mass_flow()
458 (thermo.equilibrium.EquilibriumState method),
Chlorine_atom_fraction() (thermo.phases.Phase 459
method), 741 Cobalt_atom_mass_flow() (thermo.phases.Phase
Chlorine_atom_mass_flow() method), 741
(thermo.equilibrium.EquilibriumState method), Cobalt_atom_mass_fraction()
458 (thermo.equilibrium.EquilibriumState method),
Chlorine_atom_mass_flow() (thermo.phases.Phase 459
method), 741 Cobalt_atom_mass_fraction()
Chlorine_atom_mass_fraction() (thermo.phases.Phase method), 741
(thermo.equilibrium.EquilibriumState method), composition_independent (thermo.phases.Phase at-
459 tribute), 795
Chlorine_atom_mass_fraction() composition_spec (thermo.stream.StreamArgs prop-
(thermo.phases.Phase method), 741 erty), 980
Chromium_atom_count_flow() composition_specified
(thermo.equilibrium.EquilibriumState method), (thermo.stream.EquilibriumStream property),
459 964
Chromium_atom_count_flow() (thermo.phases.Phase composition_specified (thermo.stream.Stream prop-
method), 741 erty), 976
Chromium_atom_flow() composition_specified (thermo.stream.StreamArgs
(thermo.equilibrium.EquilibriumState method), property), 980
459 compound_index() (thermo.mixture.Mixture method),
Chromium_atom_flow() (thermo.phases.Phase 667
method), 741 concentrations() (thermo.equilibrium.EquilibriumState
Chromium_atom_fraction() method), 511
(thermo.equilibrium.EquilibriumState method), concentrations() (thermo.phases.Phase method), 795
459 concentrations_mass()
Chromium_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 741 512
Chromium_atom_mass_flow() concentrations_mass() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 795
459 conductivities (thermo.equilibrium.EquilibriumState
Chromium_atom_mass_flow() (thermo.phases.Phase property), 512
method), 741 conductivities (thermo.phases.Phase property), 795
Chromium_atom_mass_fraction() conductivity (thermo.mixture.Mixture attribute), 667
(thermo.equilibrium.EquilibriumState method), conductivity() (in module thermo.electrochem), 143
459 conductivity_all_methods (in module
Chromium_atom_mass_fraction() thermo.electrochem), 143
(thermo.phases.Phase method), 741 conductivity_McCleskey() (in module

1226 Index
 thermo Documentation, Release 0.2.24

thermo.electrochem), 141 459

conductivity_methods() (in module Copper_atom_fraction() (thermo.phases.Phase
thermo.electrochem), 143 method), 742
conductivity_Ts (thermo.equilibrium.EquilibriumState Copper_atom_mass_flow()
property), 512 (thermo.equilibrium.EquilibriumState method),
conductivity_Ts (thermo.phases.Phase property), 795 459
constants (thermo.equilibrium.EquilibriumState Copper_atom_mass_flow() (thermo.phases.Phase
attribute), 512 method), 742
constants (thermo.mixture.Mixture property), 667 Copper_atom_mass_fraction()
constants (thermo.phases.Phase attribute), 795 (thermo.equilibrium.EquilibriumState method),
constants (thermo.stream.EquilibriumStream at- 459
tribute), 964 Copper_atom_mass_fraction()
constants_from_IDs() (thermo.phases.Phase method), 742
(thermo.chemical_package.ChemicalConstantsPackage
copy() (thermo.stream.EnergyStream method), 912
static method), 122 copy() (thermo.stream.StreamArgs method), 980
COOLPROP (in module thermo.thermal_conductivity), 985 Coquelet_a_alpha (class in
CoolPropGas (class in thermo.phases), 889 thermo.eos_alpha_functions), 385
CoolPropLiquid (class in thermo.phases), 889 Coquelet_alpha_pure() (in module
Copernicium_atom_count_flow() thermo.eos_alpha_functions), 402
(thermo.equilibrium.EquilibriumState method), correct_pressure_pure
459 (thermo.utils.MixtureProperty property),
Copernicium_atom_count_flow() 1057
(thermo.phases.Phase method), 742 correlations (thermo.equilibrium.EquilibriumState at-
Copernicium_atom_flow() tribute), 512
(thermo.equilibrium.EquilibriumState method), correlations (thermo.phases.Phase attribute), 795
459 correlations (thermo.stream.EquilibriumStream
Copernicium_atom_flow() (thermo.phases.Phase attribute), 964
method), 742 correlations_from_IDs()
Copernicium_atom_fraction() (thermo.chemical_package.ChemicalConstantsPackage
(thermo.equilibrium.EquilibriumState method), static method), 122
459 count_ring_ring_attatchments() (in module
Copernicium_atom_fraction() thermo.functional_groups), 603
(thermo.phases.Phase method), 742 count_rings_attatched_to_rings() (in module
Copernicium_atom_mass_flow() thermo.functional_groups), 603
(thermo.equilibrium.EquilibriumState method), Cp (thermo.chemical.Chemical property), 87
459 Cp (thermo.mixture.Mixture property), 649
Copernicium_atom_mass_flow() Cp() (thermo.bulk.Bulk method), 65
(thermo.phases.Phase method), 742 Cp() (thermo.equilibrium.EquilibriumState method), 460
Copernicium_atom_mass_fraction() Cp() (thermo.phases.CEOSGas method), 863
(thermo.equilibrium.EquilibriumState method), Cp() (thermo.phases.GibbsExcessLiquid method), 882
459 Cp() (thermo.phases.HelmholtzEOS method), 886
Copernicium_atom_mass_fraction() Cp() (thermo.phases.IdealGas method), 857
(thermo.phases.Phase method), 742 Cp() (thermo.phases.Phase method), 742
Copper_atom_count_flow() Cp_Cv_ratio() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 460
459 Cp_Cv_ratio() (thermo.phases.Phase method), 742
Copper_atom_count_flow() (thermo.phases.Phase Cp_Cv_ratio_ideal_gas()
method), 742 (thermo.equilibrium.EquilibriumState method),
Copper_atom_flow() (thermo.equilibrium.EquilibriumState 460
method), 459 Cp_Cv_ratio_ideal_gas() (thermo.phases.Phase
Copper_atom_flow() (thermo.phases.Phase method), method), 742
742 Cp_dep() (thermo.equilibrium.EquilibriumState
Copper_atom_fraction() method), 460
(thermo.equilibrium.EquilibriumState method), Cp_dep_mass() (thermo.equilibrium.EquilibriumState

Index 1227
thermo Documentation, Release 0.2.24

method), 460 Cpss() (thermo.equilibrium.EquilibriumState method),

Cp_dep_mass() (thermo.phases.Phase method), 742 461
Cp_ideal_gas() (thermo.bulk.Bulk method), 65 Cpss() (thermo.phases.Phase method), 744
Cp_ideal_gas() (thermo.equilibrium.EquilibriumState critical_zero (thermo.utils.TDependentProperty at-
method), 460 tribute), 1041
Cp_ideal_gas() (thermo.phases.Phase method), 743 Curium_atom_count_flow()
Cp_ideal_gas_mass() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 461
460 Curium_atom_count_flow() (thermo.phases.Phase
Cp_ideal_gas_mass() (thermo.phases.Phase method), method), 744
743 Curium_atom_flow() (thermo.equilibrium.EquilibriumState
Cp_mass() (thermo.equilibrium.EquilibriumState method), 461
method), 461 Curium_atom_flow() (thermo.phases.Phase method),
Cp_mass() (thermo.phases.Phase method), 743 744
Cp_minus_Cv_g (thermo.eos.GCEOS property), 164 Curium_atom_fraction()
Cp_minus_Cv_l (thermo.eos.GCEOS property), 164 (thermo.equilibrium.EquilibriumState method),
CpE() (thermo.activity.GibbsExcess method), 53 461
Cpg (thermo.chemical.Chemical property), 88 Curium_atom_fraction() (thermo.phases.Phase
Cpg (thermo.mixture.Mixture property), 649 method), 744
Cpgm (thermo.chemical.Chemical property), 88 Curium_atom_mass_flow()
Cpgm (thermo.mixture.Mixture property), 649 (thermo.equilibrium.EquilibriumState method),
Cpgms (thermo.mixture.Mixture property), 649 461
Cpgs (thermo.mixture.Mixture property), 650 Curium_atom_mass_flow() (thermo.phases.Phase
Cpgs() (thermo.equilibrium.EquilibriumState method), method), 744
461 Curium_atom_mass_fraction()
Cpgs() (thermo.phases.Phase method), 743 (thermo.equilibrium.EquilibriumState method),
Cpgs_poly_fit (thermo.phases.Phase attribute), 743 461
Cpig() (thermo.group_contribution.joback.Joback Curium_atom_mass_fraction()
method), 1118 (thermo.phases.Phase method), 744
Cpig_coeffs() (thermo.group_contribution.joback.JobackCv() (thermo.equilibrium.EquilibriumState method), 461
static method), 1118 Cv() (thermo.phases.CEOSGas method), 863
Cpig_integrals_over_T_pure() Cv() (thermo.phases.HelmholtzEOS method), 886
(thermo.phases.Phase method), 743 Cv() (thermo.phases.Phase method), 744
Cpig_integrals_pure() (thermo.phases.Phase Cv_dep() (thermo.equilibrium.EquilibriumState
method), 743 method), 462
Cpigs_pure() (thermo.phases.Phase method), 744 Cv_dep() (thermo.phases.Phase method), 744
Cpl (thermo.chemical.Chemical property), 88 Cv_dep_mass() (thermo.equilibrium.EquilibriumState
Cpl (thermo.mixture.Mixture property), 650 method), 462
Cplm (thermo.chemical.Chemical property), 89 Cv_dep_mass() (thermo.phases.Phase method), 745
Cplm (thermo.mixture.Mixture property), 650 Cv_ideal_gas() (thermo.equilibrium.EquilibriumState
Cplms (thermo.mixture.Mixture property), 650 method), 462
Cpls (thermo.mixture.Mixture property), 651 Cv_ideal_gas() (thermo.phases.Phase method), 745
Cpls() (thermo.equilibrium.EquilibriumState method), Cv_mass() (thermo.equilibrium.EquilibriumState
461 method), 462
Cpls() (thermo.phases.Phase method), 744 Cv_mass() (thermo.phases.Phase method), 745
Cpm (thermo.chemical.Chemical property), 89 Cvg (thermo.chemical.Chemical property), 90
Cpm (thermo.mixture.Mixture property), 651 Cvg (thermo.mixture.Mixture property), 652
Cps (thermo.chemical.Chemical property), 89 Cvgm (thermo.chemical.Chemical property), 90
Cps (thermo.mixture.Mixture property), 651 Cvgm (thermo.mixture.Mixture property), 652
Cpsm (thermo.chemical.Chemical property), 90 Cvgms (thermo.mixture.Mixture property), 652
Cpsm (thermo.mixture.Mixture property), 651 Cvgs (thermo.mixture.Mixture property), 653
Cpsms (thermo.mixture.Mixture property), 652
Cpss (thermo.mixture.Mixture property), 652 D
d2a_alpha_dninjs (thermo.eos_mix.GCEOSMIX prop-

1228 Index
 thermo Documentation, Release 0.2.24

erty), 275 property), 319

d2a_alpha_dT2_dns (thermo.eos_mix.GCEOSMIX d2epsilon_dninjs (thermo.eos_mix.SRKMIXTranslated
property), 274 property), 335
d2a_alpha_dT2_dzs (thermo.eos_mix.GCEOSMIX d2epsilon_dzizjs (thermo.eos_mix.PRMIX property),
property), 275 304
d2a_alpha_dT2_ijs (thermo.eos_mix.GCEOSMIX d2epsilon_dzizjs (thermo.eos_mix.PRMIXTranslated
property), 275 property), 320
d2a_alpha_dTdP_g_V (thermo.eos.GCEOS property), d2epsilon_dzizjs (thermo.eos_mix.SRKMIXTranslated
183 property), 336
d2a_alpha_dTdP_l_V (thermo.eos.GCEOS property), d2Fis_dxixjs() (thermo.unifac.UNIFAC method),
183 1001
d2a_alpha_dzizjs (thermo.eos_mix.GCEOSMIX prop- d2G_dep_dninjs() (thermo.eos_mix.GCEOSMIX
erty), 276 method), 273
d2b_dninjs (thermo.eos_mix.GCEOSMIX property), d2G_dep_dzizjs() (thermo.eos_mix.GCEOSMIX
276 method), 273
d2B_dT2() (thermo.phases.VirialGas method), 871 d2GE_dT2() (thermo.activity.IdealSolution method), 60
d2B_dT2_interactions() (thermo.phases.VirialCSP d2GE_dT2() (thermo.nrtl.NRTL method), 635
method), 877 d2GE_dT2() (thermo.regular_solution.RegularSolution
d2B_dT2_pures() (thermo.phases.VirialCSP method), method), 910
877 d2GE_dT2() (thermo.unifac.UNIFAC method), 1002
d2B_dTdzs() (thermo.phases.VirialGas method), 871 d2GE_dT2() (thermo.uniquac.UNIQUAC method), 1109
d2b_dzizjs (thermo.eos_mix.GCEOSMIX property), d2GE_dT2() (thermo.wilson.Wilson method), 1098
276 d2GE_dTdns() (thermo.activity.GibbsExcess method),
d2B_dzizjs() (thermo.phases.VirialGas method), 871 54
d2C_dT2() (thermo.phases.VirialGas method), 871 d2GE_dTdxs() (thermo.activity.IdealSolution method),
d2C_dT2_interactions() (thermo.phases.VirialCSP 60
method), 877 d2GE_dTdxs() (thermo.nrtl.NRTL method), 636
d2C_dT2_pures() (thermo.phases.VirialCSP method), d2GE_dTdxs() (thermo.regular_solution.RegularSolution
878 method), 910
d2C_dTdzs() (thermo.phases.VirialGas method), 871 d2GE_dTdxs() (thermo.unifac.UNIFAC method), 1002
d2C_dzizjs() (thermo.phases.VirialGas method), 871 d2GE_dTdxs() (thermo.uniquac.UNIQUAC method),
d2delta_dninjs (thermo.eos_mix.PRMIX property), 1109
303 d2GE_dTdxs() (thermo.wilson.Wilson method), 1099
d2delta_dninjs (thermo.eos_mix.PRMIXTranslated d2GE_dxixjs() (thermo.activity.IdealSolution method),
property), 319 60
d2delta_dninjs (thermo.eos_mix.RKMIX property), d2GE_dxixjs() (thermo.nrtl.NRTL method), 636
352 d2GE_dxixjs() (thermo.regular_solution.RegularSolution
d2delta_dninjs (thermo.eos_mix.SRKMIXTranslated method), 910
property), 335 d2GE_dxixjs() (thermo.unifac.UNIFAC method), 1002
d2delta_dninjs (thermo.eos_mix.VDWMIX property), d2GE_dxixjs() (thermo.uniquac.UNIQUAC method),
346 1110
d2delta_dzizjs (thermo.eos_mix.PRMIX property), d2GE_dxixjs() (thermo.wilson.Wilson method), 1099
303 d2Gs_dT2() (thermo.nrtl.NRTL method), 634
d2delta_dzizjs (thermo.eos_mix.PRMIXTranslated d2H_dep_dT2_g (thermo.eos.GCEOS property), 177
property), 319 d2H_dep_dT2_g_P (thermo.eos.GCEOS property), 177
d2delta_dzizjs (thermo.eos_mix.RKMIX property), d2H_dep_dT2_g_V (thermo.eos.GCEOS property), 177
352 d2H_dep_dT2_l (thermo.eos.GCEOS property), 177
d2delta_dzizjs (thermo.eos_mix.SRKMIXTranslated d2H_dep_dT2_l_P (thermo.eos.GCEOS property), 178
property), 335 d2H_dep_dT2_l_V (thermo.eos.GCEOS property), 178
d2delta_dzizjs (thermo.eos_mix.VDWMIX property), d2H_dep_dTdP_g (thermo.eos.GCEOS property), 178
347 d2H_dep_dTdP_l (thermo.eos.GCEOS property), 178
d2epsilon_dninjs (thermo.eos_mix.PRMIX property), d2H_dP2() (thermo.phases.IdealGas method), 858
304 d2H_dT2() (thermo.phases.IdealGas method), 858
d2epsilon_dninjs (thermo.eos_mix.PRMIXTranslated d2lambdas_dT2() (thermo.wilson.Wilson method),

Index 1229
thermo Documentation, Release 0.2.24

1099 d2P_dTdrho_g (thermo.eos.GCEOS property), 179

d2lngammas_c_dT2() (thermo.unifac.UNIFAC method), d2P_dTdrho_l (thermo.eos.GCEOS property), 179
1005 d2P_dTdV() (thermo.bulk.Bulk method), 68
d2lngammas_c_dTdx() (thermo.unifac.UNIFAC d2P_dTdV() (thermo.equilibrium.EquilibriumState
method), 1005 method), 512
d2lngammas_c_dxixjs() (thermo.unifac.UNIFAC d2P_dTdV() (thermo.phases.CEOSGas method), 864
method), 1005 d2P_dTdV() (thermo.phases.HelmholtzEOS method),
d2lngammas_dT2() (thermo.unifac.UNIFAC method), 887
1006 d2P_dTdV() (thermo.phases.IdealGas method), 858
d2lngammas_r_dT2() (thermo.unifac.UNIFAC method), d2P_dTdV() (thermo.phases.Phase method), 795
1006 d2P_dTdV() (thermo.phases.VirialGas method), 871
d2lngammas_r_dTdxs() (thermo.unifac.UNIFAC d2P_dTdV_frozen() (thermo.bulk.Bulk method), 69
method), 1006 d2P_dTdV_frozen() (thermo.equilibrium.EquilibriumState
d2lngammas_r_dxixjs() (thermo.unifac.UNIFAC method), 512
method), 1006 D2P_DTDV_METHODS (in module thermo.bulk), 75
d2lnGammas_subgroups_dT2() d2P_dV2() (thermo.bulk.Bulk method), 69
(thermo.unifac.UNIFAC method), 1003 d2P_dV2() (thermo.equilibrium.EquilibriumState
d2lnGammas_subgroups_dTdxs() method), 513
(thermo.unifac.UNIFAC method), 1004 d2P_dV2() (thermo.phases.CEOSGas method), 864
d2lnGammas_subgroups_dxixjs() d2P_dV2() (thermo.phases.HelmholtzEOS method), 887
(thermo.unifac.UNIFAC method), 1004 d2P_dV2() (thermo.phases.IdealGas method), 858
d2lnGammas_subgroups_pure_dT2() d2P_dV2() (thermo.phases.Phase method), 796
(thermo.unifac.UNIFAC method), 1004 d2P_dV2() (thermo.phases.VirialGas method), 872
d2lnHenry_matrix_dT2() d2P_dV2_frozen() (thermo.bulk.Bulk method), 69
(thermo.phases.GibbsExcessLiquid method), d2P_dV2_frozen() (thermo.equilibrium.EquilibriumState
884 method), 513
d2lnphi_dninjs() (thermo.eos_mix.GCEOSMIX D2P_DV2_METHODS (in module thermo.bulk), 75
method), 277 d2P_dVdP_g (thermo.eos.GCEOS property), 179
d2lnphi_dzizjs() (thermo.eos_mix.GCEOSMIX d2P_dVdP_l (thermo.eos.GCEOS property), 179
method), 277 d2P_dVdT() (thermo.phases.Phase method), 796
d2nGE_dninjs() (thermo.activity.GibbsExcess method), d2P_dVdT_g (thermo.eos.GCEOS property), 180
55 d2P_dVdT_l (thermo.eos.GCEOS property), 180
d2nGE_dTdns() (thermo.activity.GibbsExcess method), d2P_dVdT_TP_g (thermo.eos.GCEOS property), 179
55 d2P_dVdT_TP_l (thermo.eos.GCEOS property), 179
d2P_drho2() (thermo.phases.Phase method), 796 d2phi_sat_dT2() (thermo.eos.GCEOS method), 183
d2P_drho2_g (thermo.eos.GCEOS property), 180 d2psis_dT2() (thermo.unifac.UNIFAC method), 1006
d2P_drho2_l (thermo.eos.GCEOS property), 180 d2rho_dP2() (thermo.phases.Phase method), 798
d2P_dT2() (thermo.bulk.Bulk method), 68 d2rho_dP2_g (thermo.eos.GCEOS property), 184
d2P_dT2() (thermo.equilibrium.EquilibriumState d2rho_dP2_l (thermo.eos.GCEOS property), 184
method), 512 d2rho_dPdT() (thermo.phases.Phase method), 799
d2P_dT2() (thermo.phases.CEOSGas method), 864 d2rho_dPdT_g (thermo.eos.GCEOS property), 184
d2P_dT2() (thermo.phases.HelmholtzEOS method), 887 d2rho_dPdT_l (thermo.eos.GCEOS property), 184
d2P_dT2() (thermo.phases.IdealGas method), 858 d2rho_dT2() (thermo.phases.Phase method), 799
d2P_dT2() (thermo.phases.Phase method), 795 d2rho_dT2_g (thermo.eos.GCEOS property), 184
d2P_dT2() (thermo.phases.VirialGas method), 871 d2rho_dT2_l (thermo.eos.GCEOS property), 184
d2P_dT2_frozen() (thermo.bulk.Bulk method), 68 d2S_dep_dT2_g (thermo.eos.GCEOS property), 180
d2P_dT2_frozen() (thermo.equilibrium.EquilibriumState d2S_dep_dT2_g_V (thermo.eos.GCEOS property), 180
method), 512 d2S_dep_dT2_l (thermo.eos.GCEOS property), 180
D2P_DT2_METHODS (in module thermo.bulk), 75 d2S_dep_dT2_l_V (thermo.eos.GCEOS property), 180
d2P_dT2_PV_g (thermo.eos.GCEOS property), 178 d2S_dep_dTdP_g (thermo.eos.GCEOS property), 180
d2P_dT2_PV_l (thermo.eos.GCEOS property), 178 d2S_dep_dTdP_l (thermo.eos.GCEOS property), 181
d2P_dTdP_g (thermo.eos.GCEOS property), 179 d2S_dP2() (thermo.phases.IdealGas method), 858
d2P_dTdP_l (thermo.eos.GCEOS property), 179 d2T_dP2() (thermo.phases.Phase method), 796
d2P_dTdrho() (thermo.phases.Phase method), 795 d2T_dP2_g (thermo.eos.GCEOS property), 181

1230 Index
 thermo Documentation, Release 0.2.24

d2T_dP2_l (thermo.eos.GCEOS property), 181 d3a_alpha_dzizjzks (thermo.eos_mix.GCEOSMIX

d2T_dP2_V() (thermo.phases.Phase method), 796 property), 277
d2T_dPdrho() (thermo.phases.Phase method), 796 d3b_dninjnks (thermo.eos_mix.GCEOSMIX property),
d2T_dPdrho_g (thermo.eos.GCEOS property), 181 278
d2T_dPdrho_l (thermo.eos.GCEOS property), 181 d3B_dT3() (thermo.phases.VirialGas method), 872
d2T_dPdV() (thermo.phases.Phase method), 796 d3B_dT3_interactions() (thermo.phases.VirialCSP
d2T_dPdV_g (thermo.eos.GCEOS property), 181 method), 878
d2T_dPdV_l (thermo.eos.GCEOS property), 181 d3B_dT3_pures() (thermo.phases.VirialCSP method),
d2T_drho2() (thermo.phases.Phase method), 797 878
d2T_drho2_g (thermo.eos.GCEOS property), 182 d3b_dzizjzks (thermo.eos_mix.GCEOSMIX property),
d2T_drho2_l (thermo.eos.GCEOS property), 182 278
d2T_dV2() (thermo.phases.Phase method), 797 d3C_dT3() (thermo.phases.VirialGas method), 872
d2T_dV2_g (thermo.eos.GCEOS property), 181 d3C_dT3_interactions() (thermo.phases.VirialCSP
d2T_dV2_l (thermo.eos.GCEOS property), 182 method), 878
d2T_dV2_P() (thermo.phases.Phase method), 797 d3C_dT3_pures() (thermo.phases.VirialCSP method),
d2T_dVdP() (thermo.phases.Phase method), 797 878
d2T_dVdP_g (thermo.eos.GCEOS property), 182 d3delta_dninjnks (thermo.eos_mix.PRMIX property),
d2T_dVdP_l (thermo.eos.GCEOS property), 182 304
d2taus_dT2() (thermo.nrtl.NRTL method), 633 d3delta_dninjnks (thermo.eos_mix.PRMIXTranslated
d2taus_dT2() (thermo.uniquac.UNIQUAC method), property), 320
1110 d3delta_dninjnks (thermo.eos_mix.RKMIX property),
d2Thetas_dxixjs() (thermo.unifac.UNIFAC method), 352
1002 d3delta_dninjnks (thermo.eos_mix.SRKMIXTranslated
d2V_dninjs() (thermo.eos_mix.GCEOSMIX method), property), 336
273 d3delta_dninjnks (thermo.eos_mix.VDWMIX prop-
d2V_dP2() (thermo.phases.Phase method), 797 erty), 347
d2V_dP2_g (thermo.eos.GCEOS property), 182 d3delta_dzizjzks (thermo.eos_mix.GCEOSMIX prop-
d2V_dP2_l (thermo.eos.GCEOS property), 182 erty), 278
d2V_dP2_T() (thermo.phases.Phase method), 798 d3delta_dzizjzks (thermo.eos_mix.PRMIXTranslated
d2V_dPdT() (thermo.phases.Phase method), 798 property), 320
d2V_dPdT_g (thermo.eos.GCEOS property), 182 d3delta_dzizjzks (thermo.eos_mix.SRKMIXTranslated
d2V_dPdT_l (thermo.eos.GCEOS property), 183 property), 336
d2V_dT2() (thermo.phases.Phase method), 798 d3epsilon_dninjnks (thermo.eos_mix.PRMIX prop-
d2V_dT2_g (thermo.eos.GCEOS property), 183 erty), 305
d2V_dT2_l (thermo.eos.GCEOS property), 183 d3epsilon_dninjnks (thermo.eos_mix.PRMIXTranslated
d2V_dT2_P() (thermo.phases.Phase method), 798 property), 321
d2V_dTdP() (thermo.phases.Phase method), 798 d3epsilon_dninjnks (thermo.eos_mix.SRKMIXTranslated
d2V_dTdP_g (thermo.eos.GCEOS property), 183 property), 337
d2V_dTdP_l (thermo.eos.GCEOS property), 183 d3epsilon_dzizjzks (thermo.eos_mix.GCEOSMIX
d2V_dzizjs() (thermo.eos_mix.GCEOSMIX method), property), 279
274 d3epsilon_dzizjzks (thermo.eos_mix.PRMIXTranslated
d2V_dzizjs() (thermo.phases.VirialGas method), 872 property), 321
d2Vis_dxixjs() (thermo.unifac.UNIFAC method), d3epsilon_dzizjzks (thermo.eos_mix.SRKMIXTranslated
1003 property), 337
d2Vis_modified_dxixjs() (thermo.unifac.UNIFAC d3Fis_dxixjxks() (thermo.unifac.UNIFAC method),
method), 1003 1007
d3a_alpha_dninjnks (thermo.eos_mix.GCEOSMIX d3GE_dT3() (thermo.activity.IdealSolution method), 60
property), 277 d3GE_dT3() (thermo.regular_solution.RegularSolution
d3a_alpha_dT3 (thermo.eos.GCEOS property), 184 method), 910
d3a_alpha_dT3 (thermo.eos_mix.PRMIX property), 304 d3GE_dT3() (thermo.unifac.UNIFAC method), 1007
d3a_alpha_dT3_pure() (thermo.eos.PR method), 210 d3GE_dT3() (thermo.uniquac.UNIQUAC method), 1110
d3a_alpha_dT3_vectorized() d3GE_dT3() (thermo.wilson.Wilson method), 1099
(thermo.eos_mix.PRMIX method), 304 d3GE_dxixjxks() (thermo.activity.IdealSolution
method), 60

Index 1231
thermo Documentation, Release 0.2.24

d3GE_dxixjxks() (thermo.regular_solution.RegularSolution method), 514

method), 910 dA_dT_P() (thermo.phases.Phase method), 800
d3GE_dxixjxks() (thermo.wilson.Wilson method), dA_dT_V() (thermo.equilibrium.EquilibriumState
1100 method), 514
d3Gs_dT3() (thermo.nrtl.NRTL method), 635 dA_dT_V() (thermo.phases.Phase method), 800
d3lambdas_dT3() (thermo.wilson.Wilson method), dA_dV_P() (thermo.equilibrium.EquilibriumState
1100 method), 514
d3lngammas_c_dT3() (thermo.unifac.UNIFAC method), dA_dV_P() (thermo.phases.Phase method), 800
1009 dA_dV_T() (thermo.equilibrium.EquilibriumState
d3lngammas_c_dxixjxks() (thermo.unifac.UNIFAC method), 514
method), 1009 dA_dV_T() (thermo.phases.Phase method), 800
d3lngammas_dT3() (thermo.unifac.UNIFAC method), dA_mass_dP() (thermo.equilibrium.EquilibriumState
1009 method), 514
d3lngammas_r_dT3() (thermo.unifac.UNIFAC method), dA_mass_dP() (thermo.phases.Phase method), 800
1009 dA_mass_dP_T() (thermo.equilibrium.EquilibriumState
d3lnGammas_subgroups_dT3() method), 515
(thermo.unifac.UNIFAC method), 1008 dA_mass_dP_T() (thermo.phases.Phase method), 801
d3lnGammas_subgroups_pure_dT3() dA_mass_dP_V() (thermo.equilibrium.EquilibriumState
(thermo.unifac.UNIFAC method), 1008 method), 515
d3psis_dT3() (thermo.unifac.UNIFAC method), 1010 dA_mass_dP_V() (thermo.phases.Phase method), 801
d3taus_dT3() (thermo.nrtl.NRTL method), 633 dA_mass_dT() (thermo.equilibrium.EquilibriumState
d3taus_dT3() (thermo.uniquac.UNIQUAC method), method), 515
1110 dA_mass_dT() (thermo.phases.Phase method), 801
d3Vis_dxixjxks() (thermo.unifac.UNIFAC method), dA_mass_dT_P() (thermo.equilibrium.EquilibriumState
1007 method), 515
d3Vis_modified_dxixjxks() (thermo.unifac.UNIFAC dA_mass_dT_P() (thermo.phases.Phase method), 801
method), 1008 dA_mass_dT_V() (thermo.equilibrium.EquilibriumState
da_alpha_dns (thermo.eos_mix.GCEOSMIX property), method), 515
284 dA_mass_dT_V() (thermo.phases.Phase method), 801
da_alpha_dP_g_V (thermo.eos.GCEOS property), 190 dA_mass_dV_P() (thermo.equilibrium.EquilibriumState
da_alpha_dP_l_V (thermo.eos.GCEOS property), 190 method), 516
da_alpha_dT_dns (thermo.eos_mix.GCEOSMIX prop- dA_mass_dV_P() (thermo.phases.Phase method), 802
erty), 283 dA_mass_dV_T() (thermo.equilibrium.EquilibriumState
da_alpha_dT_dzs (thermo.eos_mix.GCEOSMIX prop- method), 516
erty), 283 dA_mass_dV_T() (thermo.phases.Phase method), 802
da_alpha_dT_ijs (thermo.eos_mix.GCEOSMIX prop- Darmstadtium_atom_count_flow()
erty), 284 (thermo.equilibrium.EquilibriumState method),
da_alpha_dzs (thermo.eos_mix.GCEOSMIX property), 462
284 Darmstadtium_atom_count_flow()
dA_dP() (thermo.bulk.Bulk method), 69 (thermo.phases.Phase method), 745
dA_dP() (thermo.equilibrium.EquilibriumState method), Darmstadtium_atom_flow()
513 (thermo.equilibrium.EquilibriumState method),
dA_dP() (thermo.phases.Phase method), 799 462
dA_dP_T() (thermo.equilibrium.EquilibriumState Darmstadtium_atom_flow() (thermo.phases.Phase
method), 513 method), 745
dA_dP_T() (thermo.phases.Phase method), 799 Darmstadtium_atom_fraction()
dA_dP_V() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
method), 513 462
dA_dP_V() (thermo.phases.Phase method), 799 Darmstadtium_atom_fraction()
dA_dT() (thermo.bulk.Bulk method), 69 (thermo.phases.Phase method), 745
dA_dT() (thermo.equilibrium.EquilibriumState method), Darmstadtium_atom_mass_flow()
513 (thermo.equilibrium.EquilibriumState method),
dA_dT() (thermo.phases.Phase method), 799 462
dA_dT_P() (thermo.equilibrium.EquilibriumState Darmstadtium_atom_mass_flow()

1232 Index
 thermo Documentation, Release 0.2.24

(thermo.phases.Phase method), 745 depsilon_dns (thermo.eos_mix.SRKMIXTranslated

Darmstadtium_atom_mass_fraction() property), 338
(thermo.equilibrium.EquilibriumState method), depsilon_dzs (thermo.eos_mix.PRMIX property), 306
462 depsilon_dzs (thermo.eos_mix.PRMIXTranslated prop-
Darmstadtium_atom_mass_fraction() erty), 322
(thermo.phases.Phase method), 745 depsilon_dzs (thermo.eos_mix.SRKMIXTranslated
db_dns (thermo.eos_mix.GCEOSMIX property), 285 property), 338
dB_dT() (thermo.phases.VirialGas method), 872 dFis_dxs() (thermo.unifac.UNIFAC method), 1010
dB_dT_interactions() (thermo.phases.VirialCSP dfugacities_dns() (thermo.eos_mix.GCEOSMIX
method), 878 method), 285
dB_dT_pures() (thermo.phases.VirialCSP method), 878 dfugacities_dns() (thermo.phases.Phase method),
db_dzs (thermo.eos_mix.GCEOSMIX property), 285 831
dB_dzs() (thermo.phases.VirialGas method), 872 dfugacities_dP() (thermo.equilibrium.EquilibriumState
dbeta_dP_g (thermo.eos.GCEOS property), 190 method), 541
dbeta_dP_l (thermo.eos.GCEOS property), 190 dfugacities_dP() (thermo.phases.Phase method), 831
dbeta_dT_g (thermo.eos.GCEOS property), 190 dfugacities_dT() (thermo.equilibrium.EquilibriumState
dbeta_dT_l (thermo.eos.GCEOS property), 190 method), 541
dC_dT() (thermo.phases.VirialGas method), 872 dfugacities_dT() (thermo.phases.Phase method), 831
dC_dT_interactions() (thermo.phases.VirialCSP dfugacity_dP() (thermo.phases.Phase method), 832
method), 879 dfugacity_dP_g (thermo.eos.GCEOS property), 191
dC_dT_pures() (thermo.phases.VirialCSP method), 879 dfugacity_dP_l (thermo.eos.GCEOS property), 191
dC_dzs() (thermo.phases.VirialGas method), 873 dfugacity_dT() (thermo.phases.Phase method), 832
dCpigs_dT_pure() (thermo.phases.Phase method), 802 dfugacity_dT_g (thermo.eos.GCEOS property), 191
dCv_dP_T() (thermo.equilibrium.EquilibriumState dfugacity_dT_l (thermo.eos.GCEOS property), 191
method), 516 dG_dep_dns() (thermo.eos_mix.GCEOSMIX method),
dCv_dP_T() (thermo.phases.Phase method), 802 279
dCv_dT_P() (thermo.equilibrium.EquilibriumState dG_dep_dzs() (thermo.eos_mix.GCEOSMIX method),
method), 516 279
dCv_dT_P() (thermo.phases.Phase method), 803 dG_dep_dzs() (thermo.phases.VirialGas method), 873
dCv_mass_dP_T() (thermo.equilibrium.EquilibriumState dG_dP() (thermo.bulk.Bulk method), 69
method), 517 dG_dP() (thermo.equilibrium.EquilibriumState method),
dCv_mass_dP_T() (thermo.phases.Phase method), 803 517
dCv_mass_dT_P() (thermo.equilibrium.EquilibriumState dG_dP() (thermo.phases.Phase method), 803
method), 517 dG_dP_T() (thermo.equilibrium.EquilibriumState
dCv_mass_dT_P() (thermo.phases.Phase method), 803 method), 517
ddelta_dns (thermo.eos_mix.PRMIX property), 305 dG_dP_T() (thermo.phases.Phase method), 803
ddelta_dns (thermo.eos_mix.PRMIXTranslated prop- dG_dP_V() (thermo.equilibrium.EquilibriumState
erty), 321 method), 517
ddelta_dns (thermo.eos_mix.RKMIX property), 353 dG_dP_V() (thermo.phases.Phase method), 804
ddelta_dns (thermo.eos_mix.SRKMIXTranslated prop- dG_dT() (thermo.bulk.Bulk method), 70
erty), 337 dG_dT() (thermo.equilibrium.EquilibriumState method),
ddelta_dns (thermo.eos_mix.VDWMIX property), 347 518
ddelta_dzs (thermo.eos_mix.PRMIX property), 305 dG_dT() (thermo.phases.Phase method), 804
ddelta_dzs (thermo.eos_mix.PRMIXTranslated prop- dG_dT_P() (thermo.equilibrium.EquilibriumState
erty), 321 method), 518
ddelta_dzs (thermo.eos_mix.RKMIX property), 353 dG_dT_P() (thermo.phases.Phase method), 804
ddelta_dzs (thermo.eos_mix.SRKMIXTranslated prop- dG_dT_V() (thermo.equilibrium.EquilibriumState
erty), 337 method), 518
ddelta_dzs (thermo.eos_mix.VDWMIX property), 348 dG_dT_V() (thermo.phases.Phase method), 804
delta (thermo.eos.IG attribute), 250 dG_dV_P() (thermo.equilibrium.EquilibriumState
delta (thermo.eos.VDW attribute), 244 method), 518
depsilon_dns (thermo.eos_mix.PRMIX property), 306 dG_dV_P() (thermo.phases.Phase method), 804
depsilon_dns (thermo.eos_mix.PRMIXTranslated prop- dG_dV_T() (thermo.equilibrium.EquilibriumState
erty), 322 method), 518

Index 1233
thermo Documentation, Release 0.2.24

dG_dV_T() (thermo.phases.Phase method), 804 dH_dep_dT() (thermo.phases.VirialGas method), 873

dG_mass_dP() (thermo.equilibrium.EquilibriumState dH_dep_dT_g (thermo.eos.GCEOS property), 185
method), 518 dH_dep_dT_g_V (thermo.eos.GCEOS property), 185
dG_mass_dP() (thermo.phases.Phase method), 805 dH_dep_dT_l (thermo.eos.GCEOS property), 185
dG_mass_dP_T() (thermo.equilibrium.EquilibriumState dH_dep_dT_l_V (thermo.eos.GCEOS property), 186
method), 519 dH_dep_dT_sat_g() (thermo.eos.GCEOS method), 186
dG_mass_dP_T() (thermo.phases.Phase method), 805 dH_dep_dT_sat_l() (thermo.eos.GCEOS method), 186
dG_mass_dP_V() (thermo.equilibrium.EquilibriumState dH_dep_dV_g_P (thermo.eos.GCEOS property), 186
method), 519 dH_dep_dV_g_T (thermo.eos.GCEOS property), 186
dG_mass_dP_V() (thermo.phases.Phase method), 805 dH_dep_dV_l_P (thermo.eos.GCEOS property), 186
dG_mass_dT() (thermo.equilibrium.EquilibriumState dH_dep_dV_l_T (thermo.eos.GCEOS property), 186
method), 519 dH_dep_dzs() (thermo.eos_mix.GCEOSMIX method),
dG_mass_dT() (thermo.phases.Phase method), 805 280
dG_mass_dT_P() (thermo.equilibrium.EquilibriumState dH_dns() (thermo.phases.Phase method), 807
method), 519 dH_dP() (thermo.equilibrium.EquilibriumState method),
dG_mass_dT_P() (thermo.phases.Phase method), 805 520
dG_mass_dT_V() (thermo.equilibrium.EquilibriumState dH_dP() (thermo.phases.HelmholtzEOS method), 887
method), 519 dH_dP() (thermo.phases.IdealGas method), 858
dG_mass_dT_V() (thermo.phases.Phase method), 806 dH_dP_T() (thermo.equilibrium.EquilibriumState
dG_mass_dV_P() (thermo.equilibrium.EquilibriumState method), 520
method), 520 dH_dP_T() (thermo.phases.Phase method), 806
dG_mass_dV_P() (thermo.phases.Phase method), 806 dH_dP_V() (thermo.phases.IdealGas method), 859
dG_mass_dV_T() (thermo.equilibrium.EquilibriumState dH_dT() (thermo.equilibrium.EquilibriumState method),
method), 520 520
dG_mass_dV_T() (thermo.phases.Phase method), 806 dH_dT_P() (thermo.equilibrium.EquilibriumState
dgammas_dns() (thermo.activity.GibbsExcess method), method), 521
56 dH_dT_P() (thermo.phases.Phase method), 807
dgammas_dns() (thermo.unifac.UNIFAC method), 1012 dH_dT_V() (thermo.phases.IdealGas method), 859
dgammas_dT() (thermo.activity.GibbsExcess method), dH_dV_P() (thermo.phases.IdealGas method), 859
56 dH_dV_T() (thermo.phases.IdealGas method), 859
dgammas_dT() (thermo.unifac.UNIFAC method), 1012 dH_mass_dP() (thermo.equilibrium.EquilibriumState
dgammas_dxs() (thermo.unifac.UNIFAC method), 1012 method), 521
dGE_dns() (thermo.activity.GibbsExcess method), 55 dH_mass_dP() (thermo.phases.Phase method), 807
dGE_dT() (thermo.activity.IdealSolution method), 61 dH_mass_dP_T() (thermo.equilibrium.EquilibriumState
dGE_dT() (thermo.nrtl.NRTL method), 635 method), 521
dGE_dT() (thermo.regular_solution.RegularSolution dH_mass_dP_T() (thermo.phases.Phase method), 807
method), 911 dH_mass_dP_V() (thermo.equilibrium.EquilibriumState
dGE_dT() (thermo.unifac.UNIFAC method), 1010 method), 521
dGE_dT() (thermo.uniquac.UNIQUAC method), 1111 dH_mass_dP_V() (thermo.phases.Phase method), 807
dGE_dT() (thermo.wilson.Wilson method), 1100 dH_mass_dT() (thermo.equilibrium.EquilibriumState
dGE_dxs() (thermo.activity.IdealSolution method), 61 method), 521
dGE_dxs() (thermo.nrtl.NRTL method), 635 dH_mass_dT() (thermo.phases.Phase method), 807
dGE_dxs() (thermo.regular_solution.RegularSolution dH_mass_dT_P() (thermo.equilibrium.EquilibriumState
method), 911 method), 521
dGE_dxs() (thermo.unifac.UNIFAC method), 1010 dH_mass_dT_P() (thermo.phases.Phase method), 808
dGE_dxs() (thermo.uniquac.UNIQUAC method), 1111 dH_mass_dT_V() (thermo.equilibrium.EquilibriumState
dGE_dxs() (thermo.wilson.Wilson method), 1100 method), 522
dGs_dT() (thermo.nrtl.NRTL method), 634 dH_mass_dT_V() (thermo.phases.Phase method), 808
dH_dep_dns() (thermo.eos_mix.GCEOSMIX method), dH_mass_dV_P() (thermo.equilibrium.EquilibriumState
280 method), 522
dH_dep_dP_g (thermo.eos.GCEOS property), 185 dH_mass_dV_P() (thermo.phases.Phase method), 808
dH_dep_dP_g_V (thermo.eos.GCEOS property), 185 dH_mass_dV_T() (thermo.equilibrium.EquilibriumState
dH_dep_dP_l (thermo.eos.GCEOS property), 185 method), 522
dH_dep_dP_l_V (thermo.eos.GCEOS property), 185 dH_mass_dV_T() (thermo.phases.Phase method), 808

1234 Index
 thermo Documentation, Release 0.2.24

dHE_dns() (thermo.activity.GibbsExcess method), 55 dlnphis_dP() (thermo.eos_mix.PRMIX method), 306

dHE_dT() (thermo.activity.GibbsExcess method), 55 dlnphis_dP() (thermo.eos_mix.SRKMIX method), 328
dHE_dxs() (thermo.activity.GibbsExcess method), 55 dlnphis_dP() (thermo.eos_mix.VDWMIX method), 348
dilute_ionic_conductivity() (in module dlnphis_dP() (thermo.equilibrium.EquilibriumState
thermo.electrochem), 140 method), 541
dipoles (thermo.equilibrium.EquilibriumState prop- dlnphis_dP() (thermo.phases.CEOSGas method), 865
erty), 541 dlnphis_dP() (thermo.phases.IdealGas method), 860
dipoles (thermo.phases.Phase property), 832 dlnphis_dP() (thermo.phases.Phase method), 833
DIPPR_PERRY_8E (in module dlnphis_dT() (thermo.eos_mix.GCEOSMIX method),
thermo.thermal_conductivity), 985 287
discriminant() (thermo.eos.GCEOS method), 191 dlnphis_dT() (thermo.eos_mix.PRMIX method), 307
disobaric_expansion_dP() (thermo.phases.Phase dlnphis_dT() (thermo.eos_mix.SRKMIX method), 329
method), 832 dlnphis_dT() (thermo.eos_mix.VDWMIX method), 348
disobaric_expansion_dT() (thermo.phases.Phase dlnphis_dT() (thermo.equilibrium.EquilibriumState
method), 832 method), 541
disothermal_compressibility_dT() dlnphis_dT() (thermo.phases.CEOSGas method), 865
(thermo.phases.Phase method), 832 dlnphis_dT() (thermo.phases.IdealGas method), 860
dkappa_dT() (thermo.phases.Phase method), 832 dlnphis_dT() (thermo.phases.Phase method), 833
dlambdas_dT() (thermo.wilson.Wilson method), 1100 dlnphis_dzs() (thermo.eos_mix.GCEOSMIX method),
dlnfugacities_dns() (thermo.eos_mix.GCEOSMIX 288
method), 285 dlnphis_dzs() (thermo.eos_mix.PRMIX method), 307
dlnfugacities_dns() (thermo.phases.Phase method), dna_alpha_dns (thermo.eos_mix.GCEOSMIX prop-
833 erty), 290
dlnfugacities_dzs() (thermo.phases.Phase method), dna_alpha_dT_dns (thermo.eos_mix.GCEOSMIX prop-
833 erty), 289
dlngammas_c_dT() (thermo.unifac.UNIFAC method), dnb_dns (thermo.eos_mix.GCEOSMIX property), 290
1013 dnG_dep_dns() (thermo.eos_mix.GCEOSMIX method),
dlngammas_c_dxs() (thermo.unifac.UNIFAC method), 289
1013 dnGE_dns() (thermo.activity.GibbsExcess method), 57
dlngammas_dT() (thermo.unifac.UNIFAC method), dnH_dep_dns() (thermo.eos_mix.GCEOSMIX method),
1014 289
dlngammas_r_dT() (thermo.unifac.UNIFAC method), dnHE_dns() (thermo.activity.GibbsExcess method), 57
1014 dnSE_dns() (thermo.activity.GibbsExcess method), 57
dlngammas_r_dxs() (thermo.unifac.UNIFAC method), dnV_dns() (thermo.eos_mix.GCEOSMIX method), 289
1014 dnV_dns() (thermo.phases.Phase method), 833
dlnGammas_subgroups_dT() (thermo.unifac.UNIFAC dnZ_dns() (thermo.eos_mix.GCEOSMIX method), 289
method), 1012 DOUFIP2016 (in module thermo.unifac), 1025
dlnGammas_subgroups_dxs() (thermo.unifac.UNIFAC DOUFMG (in module thermo.unifac), 1025
method), 1012 DOUFSG (in module thermo.unifac), 1025
dlnGammas_subgroups_pure_dT() dP_dP_A() (thermo.equilibrium.EquilibriumState
(thermo.unifac.UNIFAC method), 1013 method), 522
dlnHenry_matrix_dT() dP_dP_A() (thermo.phases.Phase method), 809
(thermo.phases.GibbsExcessLiquid method), dP_dP_G() (thermo.equilibrium.EquilibriumState
884 method), 523
dlnphi_dns() (thermo.eos_mix.GCEOSMIX method), dP_dP_G() (thermo.phases.Phase method), 809
286 dP_dP_H() (thermo.equilibrium.EquilibriumState
dlnphi_dzs() (thermo.eos_mix.GCEOSMIX method), method), 523
286 dP_dP_H() (thermo.phases.Phase method), 809
dlnphis_dns() (thermo.eos_mix.GCEOSMIX method), dP_dP_S() (thermo.equilibrium.EquilibriumState
288 method), 523
dlnphis_dns() (thermo.equilibrium.EquilibriumState dP_dP_S() (thermo.phases.Phase method), 809
method), 541 dP_dP_T() (thermo.phases.Phase method), 809
dlnphis_dP() (thermo.eos_mix.GCEOSMIX method), dP_dP_U() (thermo.equilibrium.EquilibriumState
286 method), 523

Index 1235
thermo Documentation, Release 0.2.24

dP_dP_U() (thermo.phases.Phase method), 809 dP_dV() (thermo.phases.Phase method), 811

dP_dP_V() (thermo.phases.Phase method), 810 dP_dV() (thermo.phases.VirialGas method), 873
dP_drho() (thermo.phases.Phase method), 812 dP_dV_A() (thermo.equilibrium.EquilibriumState
dP_drho_A() (thermo.equilibrium.EquilibriumState method), 525
method), 526 dP_dV_A() (thermo.phases.Phase method), 811
dP_drho_A() (thermo.phases.Phase method), 812 dP_dV_frozen() (thermo.bulk.Bulk method), 70
dP_drho_g (thermo.eos.GCEOS property), 187 dP_dV_frozen() (thermo.equilibrium.EquilibriumState
dP_drho_G() (thermo.equilibrium.EquilibriumState method), 526
method), 526 dP_dV_G() (thermo.equilibrium.EquilibriumState
dP_drho_G() (thermo.phases.Phase method), 813 method), 525
dP_drho_H() (thermo.equilibrium.EquilibriumState dP_dV_G() (thermo.phases.Phase method), 811
method), 527 dP_dV_H() (thermo.equilibrium.EquilibriumState
dP_drho_H() (thermo.phases.Phase method), 813 method), 525
dP_drho_l (thermo.eos.GCEOS property), 187 dP_dV_H() (thermo.phases.Phase method), 812
dP_drho_S() (thermo.equilibrium.EquilibriumState DP_DV_METHODS (in module thermo.bulk), 75
method), 527 dP_dV_P() (thermo.phases.Phase method), 812
dP_drho_S() (thermo.phases.Phase method), 813 dP_dV_S() (thermo.equilibrium.EquilibriumState
dP_drho_U() (thermo.equilibrium.EquilibriumState method), 526
method), 527 dP_dV_S() (thermo.phases.Phase method), 812
dP_drho_U() (thermo.phases.Phase method), 813 dP_dV_U() (thermo.equilibrium.EquilibriumState
dP_dT() (thermo.bulk.Bulk method), 70 method), 526
dP_dT() (thermo.equilibrium.EquilibriumState method), dP_dV_U() (thermo.phases.Phase method), 812
523 dphi_dP_g (thermo.eos.GCEOS property), 192
dP_dT() (thermo.phases.CEOSGas method), 865 dphi_dP_l (thermo.eos.GCEOS property), 192
dP_dT() (thermo.phases.HelmholtzEOS method), 887 dphi_dT_g (thermo.eos.GCEOS property), 192
dP_dT() (thermo.phases.IdealGas method), 859 dphi_dT_l (thermo.eos.GCEOS property), 192
dP_dT() (thermo.phases.Phase method), 810 dphi_sat_dT() (thermo.eos.GCEOS method), 192
dP_dT() (thermo.phases.VirialGas method), 873 dphis_dP() (thermo.equilibrium.EquilibriumState
dP_dT_A() (thermo.equilibrium.EquilibriumState method), 542
method), 523 dphis_dP() (thermo.phases.IdealGas method), 861
dP_dT_A() (thermo.phases.Phase method), 810 dphis_dP() (thermo.phases.Phase method), 833
dP_dT_frozen() (thermo.bulk.Bulk method), 70 dphis_dT() (thermo.equilibrium.EquilibriumState
dP_dT_frozen() (thermo.equilibrium.EquilibriumState method), 542
method), 525 dphis_dT() (thermo.phases.IdealGas method), 861
dP_dT_G() (thermo.equilibrium.EquilibriumState dphis_dT() (thermo.phases.Phase method), 834
method), 524 dphis_dzs() (thermo.equilibrium.EquilibriumState
dP_dT_G() (thermo.phases.Phase method), 810 method), 542
dP_dT_H() (thermo.equilibrium.EquilibriumState dphis_dzs() (thermo.phases.Phase method), 834
method), 524 dPsat_dT() (thermo.eos.GCEOS method), 187
dP_dT_H() (thermo.phases.Phase method), 810 dpsis_dT() (thermo.unifac.UNIFAC method), 1014
DP_DT_METHODS (in module thermo.bulk), 75 draw_2d() (thermo.chemical.Chemical method), 101
dP_dT_P() (thermo.phases.Phase method), 811 draw_2d() (thermo.mixture.Mixture method), 667
dP_dT_S() (thermo.equilibrium.EquilibriumState draw_3d() (thermo.chemical.Chemical method), 102
method), 524 drho_dP() (thermo.phases.Phase method), 834
dP_dT_S() (thermo.phases.Phase method), 811 drho_dP_A() (thermo.equilibrium.EquilibriumState
dP_dT_U() (thermo.equilibrium.EquilibriumState method), 542
method), 524 drho_dP_A() (thermo.phases.Phase method), 834
dP_dT_U() (thermo.phases.Phase method), 811 drho_dP_g (thermo.eos.GCEOS property), 193
dP_dV() (thermo.bulk.Bulk method), 70 drho_dP_G() (thermo.equilibrium.EquilibriumState
dP_dV() (thermo.equilibrium.EquilibriumState method), method), 542
525 drho_dP_G() (thermo.phases.Phase method), 834
dP_dV() (thermo.phases.CEOSGas method), 865 drho_dP_H() (thermo.equilibrium.EquilibriumState
dP_dV() (thermo.phases.HelmholtzEOS method), 887 method), 542
dP_dV() (thermo.phases.IdealGas method), 859 drho_dP_H() (thermo.phases.Phase method), 835

1236 Index
 thermo Documentation, Release 0.2.24

drho_dP_l (thermo.eos.GCEOS property), 193 drho_dV_U() (thermo.equilibrium.EquilibriumState

drho_dP_S() (thermo.equilibrium.EquilibriumState method), 545
method), 542 drho_dV_U() (thermo.phases.Phase method), 838
drho_dP_S() (thermo.phases.Phase method), 835 drho_mass_dP() (thermo.phases.Phase method), 839
drho_dP_U() (thermo.equilibrium.EquilibriumState drho_mass_dT() (thermo.phases.Phase method), 839
method), 543 DryAirLemmon (class in thermo.phases), 889
drho_dP_U() (thermo.phases.Phase method), 835 dS_dep_dns() (thermo.eos_mix.GCEOSMIX method),
drho_drho_A() (thermo.equilibrium.EquilibriumState 281
method), 545 dS_dep_dP_g (thermo.eos.GCEOS property), 187
drho_drho_A() (thermo.phases.Phase method), 838 dS_dep_dP_g_V (thermo.eos.GCEOS property), 187
drho_drho_G() (thermo.equilibrium.EquilibriumState dS_dep_dP_l (thermo.eos.GCEOS property), 187
method), 545 dS_dep_dP_l_V (thermo.eos.GCEOS property), 188
drho_drho_G() (thermo.phases.Phase method), 838 dS_dep_dT() (thermo.phases.VirialGas method), 873
drho_drho_H() (thermo.equilibrium.EquilibriumState dS_dep_dT_g (thermo.eos.GCEOS property), 188
method), 545 dS_dep_dT_g_V (thermo.eos.GCEOS property), 188
drho_drho_H() (thermo.phases.Phase method), 838 dS_dep_dT_l (thermo.eos.GCEOS property), 188
drho_drho_S() (thermo.equilibrium.EquilibriumState dS_dep_dT_l_V (thermo.eos.GCEOS property), 188
method), 546 dS_dep_dT_sat_g() (thermo.eos.GCEOS method), 188
drho_drho_S() (thermo.phases.Phase method), 838 dS_dep_dT_sat_l() (thermo.eos.GCEOS method), 189
drho_drho_U() (thermo.equilibrium.EquilibriumState dS_dep_dV_g_P (thermo.eos.GCEOS property), 189
method), 546 dS_dep_dV_g_T (thermo.eos.GCEOS property), 189
drho_drho_U() (thermo.phases.Phase method), 839 dS_dep_dV_l_P (thermo.eos.GCEOS property), 189
drho_dT() (thermo.phases.Phase method), 835 dS_dep_dV_l_T (thermo.eos.GCEOS property), 189
drho_dT_A() (thermo.equilibrium.EquilibriumState dS_dep_dzs() (thermo.eos_mix.GCEOSMIX method),
method), 543 281
drho_dT_A() (thermo.phases.Phase method), 835 dS_dns() (thermo.phases.Phase method), 814
drho_dT_g (thermo.eos.GCEOS property), 193 dS_dP() (thermo.equilibrium.EquilibriumState method),
drho_dT_G() (thermo.equilibrium.EquilibriumState 527
method), 543 dS_dP() (thermo.phases.HelmholtzEOS method), 887
drho_dT_G() (thermo.phases.Phase method), 836 dS_dP() (thermo.phases.IdealGas method), 860
drho_dT_H() (thermo.equilibrium.EquilibriumState dS_dP_T() (thermo.equilibrium.EquilibriumState
method), 543 method), 527
drho_dT_H() (thermo.phases.Phase method), 836 dS_dP_T() (thermo.phases.Phase method), 814
drho_dT_l (thermo.eos.GCEOS property), 193 dS_dP_V() (thermo.phases.IdealGas method), 860
drho_dT_S() (thermo.equilibrium.EquilibriumState dS_dT() (thermo.phases.IdealGas method), 860
method), 543 dS_dT_V() (thermo.phases.CEOSGas method), 865
drho_dT_S() (thermo.phases.Phase method), 836 dS_dT_V() (thermo.phases.IdealGas method), 860
drho_dT_U() (thermo.equilibrium.EquilibriumState dS_dV_P() (thermo.equilibrium.EquilibriumState
method), 544 method), 527
drho_dT_U() (thermo.phases.Phase method), 836 dS_dV_P() (thermo.phases.Phase method), 814
drho_dT_V() (thermo.phases.Phase method), 836 dS_dV_T() (thermo.equilibrium.EquilibriumState
drho_dV_A() (thermo.equilibrium.EquilibriumState method), 528
method), 544 dS_dV_T() (thermo.phases.Phase method), 814
drho_dV_A() (thermo.phases.Phase method), 837 dS_mass_dP() (thermo.equilibrium.EquilibriumState
drho_dV_G() (thermo.equilibrium.EquilibriumState method), 528
method), 544 dS_mass_dP() (thermo.phases.Phase method), 814
drho_dV_G() (thermo.phases.Phase method), 837 dS_mass_dP_T() (thermo.equilibrium.EquilibriumState
drho_dV_H() (thermo.equilibrium.EquilibriumState method), 528
method), 544 dS_mass_dP_T() (thermo.phases.Phase method), 814
drho_dV_H() (thermo.phases.Phase method), 837 dS_mass_dP_V() (thermo.equilibrium.EquilibriumState
drho_dV_S() (thermo.equilibrium.EquilibriumState method), 528
method), 545 dS_mass_dP_V() (thermo.phases.Phase method), 814
drho_dV_S() (thermo.phases.Phase method), 837 dS_mass_dT() (thermo.equilibrium.EquilibriumState
drho_dV_T() (thermo.phases.Phase method), 837 method), 528

Index 1237
thermo Documentation, Release 0.2.24

dS_mass_dT() (thermo.phases.Phase method), 815 method), 534

dS_mass_dT_P() (thermo.equilibrium.EquilibriumState dT_drho_U() (thermo.phases.Phase method), 821
method), 529 dT_dT_A() (thermo.equilibrium.EquilibriumState
dS_mass_dT_P() (thermo.phases.Phase method), 815 method), 531
dS_mass_dT_V() (thermo.equilibrium.EquilibriumState dT_dT_A() (thermo.phases.Phase method), 817
method), 529 dT_dT_G() (thermo.equilibrium.EquilibriumState
dS_mass_dT_V() (thermo.phases.Phase method), 815 method), 531
dS_mass_dV_P() (thermo.equilibrium.EquilibriumState dT_dT_G() (thermo.phases.Phase method), 817
method), 529 dT_dT_H() (thermo.equilibrium.EquilibriumState
dS_mass_dV_P() (thermo.phases.Phase method), 815 method), 531
dS_mass_dV_T() (thermo.equilibrium.EquilibriumState dT_dT_H() (thermo.phases.Phase method), 818
method), 529 dT_dT_P() (thermo.phases.Phase method), 818
dS_mass_dV_T() (thermo.phases.Phase method), 816 dT_dT_S() (thermo.equilibrium.EquilibriumState
dSE_dns() (thermo.activity.GibbsExcess method), 56 method), 531
dSE_dT() (thermo.activity.GibbsExcess method), 56 dT_dT_S() (thermo.phases.Phase method), 818
dSE_dxs() (thermo.activity.GibbsExcess method), 56 dT_dT_U() (thermo.equilibrium.EquilibriumState
dspeed_of_sound_dP_T() (thermo.phases.Phase method), 531
method), 839 dT_dT_U() (thermo.phases.Phase method), 818
dspeed_of_sound_dT_P() (thermo.phases.Phase dT_dT_V() (thermo.phases.Phase method), 818
method), 840 dT_dV() (thermo.phases.Phase method), 819
dT_dP() (thermo.phases.Phase method), 816 dT_dV_A() (thermo.equilibrium.EquilibriumState
dT_dP_A() (thermo.equilibrium.EquilibriumState method), 532
method), 529 dT_dV_A() (thermo.phases.Phase method), 819
dT_dP_A() (thermo.phases.Phase method), 816 dT_dV_G() (thermo.equilibrium.EquilibriumState
dT_dP_G() (thermo.equilibrium.EquilibriumState method), 532
method), 530 dT_dV_G() (thermo.phases.Phase method), 819
dT_dP_G() (thermo.phases.Phase method), 816 dT_dV_H() (thermo.equilibrium.EquilibriumState
dT_dP_H() (thermo.equilibrium.EquilibriumState method), 532
method), 530 dT_dV_H() (thermo.phases.Phase method), 819
dT_dP_H() (thermo.phases.Phase method), 816 dT_dV_P() (thermo.phases.Phase method), 819
dT_dP_S() (thermo.equilibrium.EquilibriumState dT_dV_S() (thermo.equilibrium.EquilibriumState
method), 530 method), 532
dT_dP_S() (thermo.phases.Phase method), 817 dT_dV_S() (thermo.phases.Phase method), 819
dT_dP_T() (thermo.phases.Phase method), 817 dT_dV_T() (thermo.phases.Phase method), 820
dT_dP_U() (thermo.equilibrium.EquilibriumState dT_dV_U() (thermo.equilibrium.EquilibriumState
method), 530 method), 533
dT_dP_U() (thermo.phases.Phase method), 817 dT_dV_U() (thermo.phases.Phase method), 820
dT_dP_V() (thermo.phases.Phase method), 817 dtaus_dT() (thermo.nrtl.NRTL method), 633
dT_drho() (thermo.phases.Phase method), 820 dtaus_dT() (thermo.uniquac.UNIQUAC method), 1111
dT_drho_A() (thermo.equilibrium.EquilibriumState dThetas_dxs() (thermo.unifac.UNIFAC method), 1011
method), 533 dU_dP() (thermo.bulk.Bulk method), 70
dT_drho_A() (thermo.phases.Phase method), 820 dU_dP() (thermo.equilibrium.EquilibriumState method),
dT_drho_g (thermo.eos.GCEOS property), 189 534
dT_drho_G() (thermo.equilibrium.EquilibriumState dU_dP() (thermo.phases.Phase method), 821
method), 533 dU_dP_T() (thermo.equilibrium.EquilibriumState
dT_drho_G() (thermo.phases.Phase method), 820 method), 534
dT_drho_H() (thermo.equilibrium.EquilibriumState dU_dP_T() (thermo.phases.Phase method), 821
method), 533 dU_dP_V() (thermo.equilibrium.EquilibriumState
dT_drho_H() (thermo.phases.Phase method), 821 method), 534
dT_drho_l (thermo.eos.GCEOS property), 189 dU_dP_V() (thermo.phases.Phase method), 822
dT_drho_S() (thermo.equilibrium.EquilibriumState dU_dT() (thermo.bulk.Bulk method), 71
method), 533 dU_dT() (thermo.equilibrium.EquilibriumState method),
dT_drho_S() (thermo.phases.Phase method), 821 534
dT_drho_U() (thermo.equilibrium.EquilibriumState dU_dT() (thermo.phases.Phase method), 822

1238 Index
 thermo Documentation, Release 0.2.24

dU_dT_P() (thermo.equilibrium.EquilibriumState Dubnium_atom_mass_flow() (thermo.phases.Phase

method), 534 method), 745
dU_dT_P() (thermo.phases.Phase method), 822 Dubnium_atom_mass_fraction()
dU_dT_V() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
method), 535 463
dU_dT_V() (thermo.phases.Phase method), 822 Dubnium_atom_mass_fraction()
dU_dV_P() (thermo.equilibrium.EquilibriumState (thermo.phases.Phase method), 745
method), 535 dV_dns() (thermo.eos_mix.GCEOSMIX method), 282
dU_dV_P() (thermo.phases.Phase method), 822 dV_dns() (thermo.phases.Phase method), 829
dU_dV_T() (thermo.equilibrium.EquilibriumState dV_dP() (thermo.phases.Phase method), 824
method), 535 dV_dP_A() (thermo.equilibrium.EquilibriumState
dU_dV_T() (thermo.phases.Phase method), 822 method), 537
dU_mass_dP() (thermo.equilibrium.EquilibriumState dV_dP_A() (thermo.phases.Phase method), 825
method), 535 dV_dP_G() (thermo.equilibrium.EquilibriumState
dU_mass_dP() (thermo.phases.Phase method), 823 method), 537
dU_mass_dP_T() (thermo.equilibrium.EquilibriumState dV_dP_G() (thermo.phases.Phase method), 825
method), 535 dV_dP_H() (thermo.equilibrium.EquilibriumState
dU_mass_dP_T() (thermo.phases.Phase method), 823 method), 537
dU_mass_dP_V() (thermo.equilibrium.EquilibriumState dV_dP_H() (thermo.phases.Phase method), 825
method), 536 dV_dP_S() (thermo.equilibrium.EquilibriumState
dU_mass_dP_V() (thermo.phases.Phase method), 823 method), 538
dU_mass_dT() (thermo.equilibrium.EquilibriumState dV_dP_S() (thermo.phases.Phase method), 825
method), 536 dV_dP_T() (thermo.phases.Phase method), 825
dU_mass_dT() (thermo.phases.Phase method), 823 dV_dP_U() (thermo.equilibrium.EquilibriumState
dU_mass_dT_P() (thermo.equilibrium.EquilibriumState method), 538
method), 536 dV_dP_U() (thermo.phases.Phase method), 826
dU_mass_dT_P() (thermo.phases.Phase method), 823 dV_dP_V() (thermo.phases.Phase method), 826
dU_mass_dT_V() (thermo.equilibrium.EquilibriumState dV_drho_A() (thermo.equilibrium.EquilibriumState
method), 536 method), 540
dU_mass_dT_V() (thermo.phases.Phase method), 824 dV_drho_A() (thermo.phases.Phase method), 829
dU_mass_dV_P() (thermo.equilibrium.EquilibriumState dV_drho_G() (thermo.equilibrium.EquilibriumState
method), 536 method), 540
dU_mass_dV_P() (thermo.phases.Phase method), 824 dV_drho_G() (thermo.phases.Phase method), 829
dU_mass_dV_T() (thermo.equilibrium.EquilibriumState dV_drho_H() (thermo.equilibrium.EquilibriumState
method), 537 method), 541
dU_mass_dV_T() (thermo.phases.Phase method), 824 dV_drho_H() (thermo.phases.Phase method), 829
Dubnium_atom_count_flow() dV_drho_S() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 541
462 dV_drho_S() (thermo.phases.Phase method), 829
Dubnium_atom_count_flow() (thermo.phases.Phase dV_drho_U() (thermo.equilibrium.EquilibriumState
method), 745 method), 541
Dubnium_atom_flow() dV_drho_U() (thermo.phases.Phase method), 830
(thermo.equilibrium.EquilibriumState method), dV_dT() (thermo.phases.Phase method), 826
462 dV_dT_A() (thermo.equilibrium.EquilibriumState
Dubnium_atom_flow() (thermo.phases.Phase method), method), 538
745 dV_dT_A() (thermo.phases.Phase method), 826
Dubnium_atom_fraction() dV_dT_G() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 538
462 dV_dT_G() (thermo.phases.Phase method), 826
Dubnium_atom_fraction() (thermo.phases.Phase dV_dT_H() (thermo.equilibrium.EquilibriumState
method), 745 method), 538
Dubnium_atom_mass_flow() dV_dT_H() (thermo.phases.Phase method), 826
(thermo.equilibrium.EquilibriumState method), dV_dT_P() (thermo.phases.Phase method), 827
463 dV_dT_S() (thermo.equilibrium.EquilibriumState

Index 1239
thermo Documentation, Release 0.2.24

method), 539 dZ_dns() (thermo.eos_mix.GCEOSMIX method), 282

dV_dT_S() (thermo.phases.Phase method), 827 dZ_dns() (thermo.phases.Phase method), 831
dV_dT_U() (thermo.equilibrium.EquilibriumState dZ_dP() (thermo.phases.Phase method), 830
method), 539 dZ_dP_g (thermo.eos.GCEOS property), 189
dV_dT_U() (thermo.phases.Phase method), 827 dZ_dP_l (thermo.eos.GCEOS property), 190
dV_dT_V() (thermo.phases.Phase method), 827 dZ_dT() (thermo.phases.Phase method), 830
dV_dV_A() (thermo.equilibrium.EquilibriumState dZ_dT_g (thermo.eos.GCEOS property), 190
method), 539 dZ_dT_l (thermo.eos.GCEOS property), 190
dV_dV_A() (thermo.phases.Phase method), 827 dZ_dV() (thermo.phases.Phase method), 830
dV_dV_G() (thermo.equilibrium.EquilibriumState dZ_dzs() (thermo.eos_mix.GCEOSMIX method), 283
method), 539 dZ_dzs() (thermo.phases.Phase method), 831
dV_dV_G() (thermo.phases.Phase method), 828
dV_dV_H() (thermo.equilibrium.EquilibriumState E
method), 540 economic_status (thermo.chemical.Chemical prop-
dV_dV_H() (thermo.phases.Phase method), 828 erty), 102
dV_dV_P() (thermo.phases.Phase method), 828 economic_status() (in module thermo.law), 627
dV_dV_S() (thermo.equilibrium.EquilibriumState economic_statuses (thermo.equilibrium.EquilibriumState
method), 540 property), 546
dV_dV_S() (thermo.phases.Phase method), 828 economic_statuses (thermo.mixture.Mixture prop-
dV_dV_T() (thermo.phases.Phase method), 828 erty), 668
dV_dV_U() (thermo.equilibrium.EquilibriumState economic_statuses (thermo.phases.Phase property),
method), 540 840
dV_dV_U() (thermo.phases.Phase method), 828 Einsteinium_atom_count_flow()
dV_dzs() (thermo.eos_mix.GCEOSMIX method), 282 (thermo.equilibrium.EquilibriumState method),
dV_dzs() (thermo.phases.Phase method), 830 463
dV_dzs() (thermo.phases.VirialGas method), 873 Einsteinium_atom_count_flow()
dVis_dxs() (thermo.unifac.UNIFAC method), 1011 (thermo.phases.Phase method), 746
dVis_modified_dxs() (thermo.unifac.UNIFAC Einsteinium_atom_flow()
method), 1011 (thermo.equilibrium.EquilibriumState method),
Dysprosium_atom_count_flow() 463
(thermo.equilibrium.EquilibriumState method), Einsteinium_atom_flow() (thermo.phases.Phase
463 method), 746
Dysprosium_atom_count_flow() Einsteinium_atom_fraction()
(thermo.phases.Phase method), 745 (thermo.equilibrium.EquilibriumState method),
Dysprosium_atom_flow() 463
(thermo.equilibrium.EquilibriumState method), Einsteinium_atom_fraction()
463 (thermo.phases.Phase method), 746
Dysprosium_atom_flow() (thermo.phases.Phase Einsteinium_atom_mass_flow()
method), 746 (thermo.equilibrium.EquilibriumState method),
Dysprosium_atom_fraction() 463
(thermo.equilibrium.EquilibriumState method), Einsteinium_atom_mass_flow()
463 (thermo.phases.Phase method), 746
Dysprosium_atom_fraction() (thermo.phases.Phase Einsteinium_atom_mass_fraction()
method), 746 (thermo.equilibrium.EquilibriumState method),
Dysprosium_atom_mass_flow() 463
(thermo.equilibrium.EquilibriumState method), Einsteinium_atom_mass_fraction()
463 (thermo.phases.Phase method), 746
Dysprosium_atom_mass_flow() energy (thermo.equilibrium.EquilibriumState property),
(thermo.phases.Phase method), 746 546
Dysprosium_atom_mass_fraction() energy (thermo.phases.Phase property), 840
(thermo.equilibrium.EquilibriumState method), energy (thermo.stream.EnergyStream property), 912
463 energy (thermo.stream.StreamArgs property), 980
Dysprosium_atom_mass_fraction() energy_balance() (in module thermo.stream), 981
(thermo.phases.Phase method), 746

1240 Index
 thermo Documentation, Release 0.2.24

energy_calc (thermo.equilibrium.EquilibriumState eos_pure (thermo.eos_mix.PRSVMIX attribute), 312

property), 546 eos_pure (thermo.eos_mix.PSRK attribute), 344
energy_calc (thermo.phases.Phase property), 840 eos_pure (thermo.eos_mix.RKMIX attribute), 353
energy_calc (thermo.stream.EnergyStream property), eos_pure (thermo.eos_mix.SRKMIX attribute), 329
912 eos_pure (thermo.eos_mix.SRKMIXTranslated at-
energy_calc (thermo.stream.StreamArgs property), 980 tribute), 338
energy_reactive (thermo.equilibrium.EquilibriumState eos_pure (thermo.eos_mix.SRKMIXTranslatedConsistent
property), 546 attribute), 340
energy_reactive (thermo.phases.Phase property), 840 eos_pure (thermo.eos_mix.TWUPRMIX attribute), 316
energy_reactive (thermo.stream.StreamArgs prop- eos_pure (thermo.eos_mix.TWUSRKMIX attribute), 331
erty), 980 eos_pure (thermo.eos_mix.VDWMIX attribute), 349
energy_reactive_calc eos_pures() (thermo.mixture.Mixture method), 668
(thermo.equilibrium.EquilibriumState prop- epsilon (thermo.eos.IG attribute), 250
erty), 546 epsilon (thermo.eos.RK attribute), 247
energy_reactive_calc (thermo.phases.Phase prop- epsilon (thermo.eos.SRK attribute), 230
erty), 840 epsilon (thermo.eos.VDW attribute), 244
energy_reactive_calc (thermo.stream.StreamArgs EpsilonZeroMixingRules (class in thermo.eos_mix),
property), 980 355
EnergyStream (class in thermo.stream), 912 EquilibriumState (class in thermo.equilibrium), 402
enthalpy_sublimation_methods (in module EquilibriumStream (class in thermo.stream), 913
thermo.phase_change), 895 Erbium_atom_count_flow()
enthalpy_vaporization_methods (in module (thermo.equilibrium.EquilibriumState method),
thermo.phase_change), 893 463
EnthalpySublimation (class in thermo.phase_change), Erbium_atom_count_flow() (thermo.phases.Phase
893 method), 746
EnthalpySublimations Erbium_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState prop- method), 463
erty), 463 Erbium_atom_flow() (thermo.phases.Phase method),
EnthalpyVaporization (class in 746
thermo.phase_change), 890 Erbium_atom_fraction()
EnthalpyVaporizations (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState prop- 463
erty), 463 Erbium_atom_fraction() (thermo.phases.Phase
eos (thermo.chemical.Chemical property), 102 method), 746
eos (thermo.mixture.Mixture property), 668 Erbium_atom_mass_flow()
eos_2P_list (in module thermo.eos), 251 (thermo.equilibrium.EquilibriumState method),
eos_in_a_box (thermo.mixture.Mixture attribute), 668 463
eos_list (in module thermo.eos), 251 Erbium_atom_mass_flow() (thermo.phases.Phase
eos_mix_list (in module thermo.eos_mix), 357 method), 746
eos_mix_no_coeffs_list (in module Erbium_atom_mass_fraction()
thermo.eos_mix), 357 (thermo.equilibrium.EquilibriumState method),
eos_pure (thermo.eos_mix.APISRKMIX attribute), 333 463
eos_pure (thermo.eos_mix.IGMIX attribute), 355 Erbium_atom_mass_fraction()
eos_pure (thermo.eos_mix.MSRKMIXTranslated at- (thermo.phases.Phase method), 746
tribute), 342 estimate() (thermo.group_contribution.joback.Joback
eos_pure (thermo.eos_mix.PR78MIX attribute), 310 method), 1123
eos_pure (thermo.eos_mix.PRMIX attribute), 308 estimate_MN() (thermo.eos.MSRKTranslated static
eos_pure (thermo.eos_mix.PRMIXTranslated attribute), method), 240
322 Europium_atom_count_flow()
eos_pure (thermo.eos_mix.PRMIXTranslatedConsistent (thermo.equilibrium.EquilibriumState method),
attribute), 324 463
eos_pure (thermo.eos_mix.PRMIXTranslatedPPJP at- Europium_atom_count_flow() (thermo.phases.Phase
tribute), 326 method), 746
eos_pure (thermo.eos_mix.PRSV2MIX attribute), 315 Europium_atom_flow()

Index 1241
thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), 464

463 Fermium_atom_mass_fraction()
Europium_atom_flow() (thermo.phases.Phase (thermo.phases.Phase method), 747
method), 746 Fis() (thermo.unifac.UNIFAC method), 1000
Europium_atom_fraction() fit_add_model() (thermo.utils.TDependentProperty
(thermo.equilibrium.EquilibriumState method), method), 1042
464 fit_data_to_model()
Europium_atom_fraction() (thermo.phases.Phase (thermo.utils.TDependentProperty class
method), 746 method), 1042
Europium_atom_mass_flow() Flash (class in thermo.flash), 567
(thermo.equilibrium.EquilibriumState method), flash() (thermo.flash.Flash method), 567
464 flash() (thermo.stream.Stream method), 976
Europium_atom_mass_flow() (thermo.phases.Phase flash() (thermo.stream.StreamArgs method), 980
method), 746 flash_caloric() (thermo.mixture.Mixture method),
Europium_atom_mass_fraction() 668
(thermo.equilibrium.EquilibriumState method), flash_convergence (thermo.equilibrium.EquilibriumState
464 attribute), 547
Europium_atom_mass_fraction() flash_convergence (thermo.stream.EquilibriumStream
(thermo.phases.Phase method), 746 attribute), 964
excess_property() (thermo.utils.MixtureProperty flash_specs (thermo.equilibrium.EquilibriumState at-
method), 1057 tribute), 547
extrapolate() (thermo.utils.TDependentProperty flash_specs (thermo.stream.EquilibriumStream at-
method), 1041 tribute), 964
extrapolate() (thermo.utils.TPDependentProperty flash_state() (thermo.stream.StreamArgs method),
method), 1051 980
extrapolation (thermo.utils.TDependentProperty flashed (thermo.equilibrium.EquilibriumState at-
property), 1042 tribute), 547
extrapolation (thermo.utils.TPDependentProperty flashed (thermo.mixture.Mixture attribute), 668
property), 1052 flashed (thermo.stream.EquilibriumStream attribute),
964
F flashed (thermo.stream.Stream attribute), 976
Fedors() (in module thermo.group_contribution), 1126 flashed (thermo.stream.StreamArgs attribute), 980
Fermium_atom_count_flow() flasher (thermo.equilibrium.EquilibriumState at-
(thermo.equilibrium.EquilibriumState method), tribute), 547
464 flasher (thermo.stream.EquilibriumStream attribute),
Fermium_atom_count_flow() (thermo.phases.Phase 964
method), 746 FlashPureVLS (class in thermo.flash), 559
Fermium_atom_flow() FlashVL (class in thermo.flash), 562
(thermo.equilibrium.EquilibriumState method), FlashVLN (class in thermo.flash), 565
464 Flerovium_atom_count_flow()
Fermium_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
746 464
Fermium_atom_fraction() Flerovium_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 747
464 Flerovium_atom_flow()
Fermium_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 746 464
Fermium_atom_mass_flow() Flerovium_atom_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 747
464 Flerovium_atom_fraction()
Fermium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 747 464
Fermium_atom_mass_fraction() Flerovium_atom_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 747

1242 Index
 thermo Documentation, Release 0.2.24

Flerovium_atom_mass_flow() Francium_atom_flow() (thermo.phases.Phase

(thermo.equilibrium.EquilibriumState method), method), 747
464 Francium_atom_fraction()
Flerovium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 747 464
Flerovium_atom_mass_fraction() Francium_atom_fraction() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 747
464 Francium_atom_mass_flow()
Flerovium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 747 465
flow_spec (thermo.stream.StreamArgs property), 980 Francium_atom_mass_flow() (thermo.phases.Phase
flow_specified (thermo.stream.EquilibriumStream method), 747
property), 964 Francium_atom_mass_fraction()
flow_specified (thermo.stream.Stream property), 976 (thermo.equilibrium.EquilibriumState method),
flow_specified (thermo.stream.StreamArgs property), 465
980 Francium_atom_mass_fraction()
Fluorine_atom_count_flow() (thermo.phases.Phase method), 747
(thermo.equilibrium.EquilibriumState method), from_DDBST() (thermo.wilson.Wilson static method),
464 1101
Fluorine_atom_count_flow() (thermo.phases.Phase from_DDBST_as_matrix() (thermo.wilson.Wilson
method), 747 static method), 1102
Fluorine_atom_flow() from_IDs() (thermo.chemical_package.ChemicalConstantsPackage
(thermo.equilibrium.EquilibriumState method), static method), 123
464 from_json() (thermo.activity.GibbsExcess class
Fluorine_atom_flow() (thermo.phases.Phase method), 57
method), 747 from_json() (thermo.chemical_package.ChemicalConstantsPackage
Fluorine_atom_fraction() class method), 123
(thermo.equilibrium.EquilibriumState method), from_json() (thermo.eos.GCEOS class method), 193
464 from_json() (thermo.eos_mix.GCEOSMIX class
Fluorine_atom_fraction() (thermo.phases.Phase method), 290
method), 747 from_json() (thermo.phases.Phase class method), 841
Fluorine_atom_mass_flow() from_json() (thermo.utils.MixtureProperty class
(thermo.equilibrium.EquilibriumState method), method), 1058
464 from_json() (thermo.utils.TDependentProperty class
Fluorine_atom_mass_flow() (thermo.phases.Phase method), 1043
method), 747 from_subgroups() (thermo.unifac.UNIFAC static
Fluorine_atom_mass_fraction() method), 1015
(thermo.equilibrium.EquilibriumState method), fugacities() (thermo.eos_mix.GCEOSMIX method),
464 291
Fluorine_atom_mass_fraction() fugacities() (thermo.equilibrium.EquilibriumState
(thermo.phases.Phase method), 747 method), 547
force_phase (thermo.phases.Phase attribute), 840 fugacities() (thermo.phases.IdealGas method), 861
formulas (thermo.equilibrium.EquilibriumState prop- fugacities() (thermo.phases.Phase method), 841
erty), 547 fugacities_at_zs() (thermo.phases.Phase method),
formulas (thermo.mixture.Mixture property), 668 841
formulas (thermo.phases.Phase property), 840 fugacities_lowest_Gibbs() (thermo.phases.Phase
Francium_atom_count_flow() method), 841
(thermo.equilibrium.EquilibriumState method), fugacity() (thermo.phases.Phase method), 841
464 fugacity_coefficients()
Francium_atom_count_flow() (thermo.phases.Phase (thermo.eos_mix.GCEOSMIX method), 292
method), 747 fugacity_coefficients() (thermo.eos_mix.PRMIX
Francium_atom_flow() method), 308
(thermo.equilibrium.EquilibriumState method), fugacity_coefficients() (thermo.eos_mix.SRKMIX
464 method), 329

Index 1243
thermo Documentation, Release 0.2.24

fugacity_coefficients() G_reactive_mass() (thermo.phases.Phase method),

(thermo.eos_mix.VDWMIX method), 349 749
fugacity_g (thermo.eos.GCEOS property), 194 Gadolinium_atom_count_flow()
fugacity_l (thermo.eos.GCEOS property), 194 (thermo.equilibrium.EquilibriumState method),
467
G Gadolinium_atom_count_flow()
G (thermo.stream.StreamArgs property), 979 (thermo.phases.Phase method), 750
G() (thermo.equilibrium.EquilibriumState method), 465 Gadolinium_atom_flow()
G() (thermo.phases.Phase method), 747 (thermo.equilibrium.EquilibriumState method),
G_dep() (thermo.equilibrium.EquilibriumState method), 467
465 Gadolinium_atom_flow() (thermo.phases.Phase
G_dep() (thermo.phases.Phase method), 748 method), 750
G_dep_flow() (thermo.equilibrium.EquilibriumState Gadolinium_atom_fraction()
method), 465 (thermo.equilibrium.EquilibriumState method),
G_dep_flow() (thermo.phases.Phase method), 748 467
G_dep_mass() (thermo.equilibrium.EquilibriumState Gadolinium_atom_fraction() (thermo.phases.Phase
method), 465 method), 750
G_dep_mass() (thermo.phases.Phase method), 748 Gadolinium_atom_mass_flow()
G_dep_phi_consistency() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 748 467
G_flow() (thermo.equilibrium.EquilibriumState Gadolinium_atom_mass_flow()
method), 465 (thermo.phases.Phase method), 750
G_flow() (thermo.phases.Phase method), 748 Gadolinium_atom_mass_fraction()
G_formation_ideal_gas() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 467
465 Gadolinium_atom_mass_fraction()
G_formation_ideal_gas() (thermo.phases.Phase (thermo.phases.Phase method), 750
method), 748 Gallium_atom_count_flow()
G_formation_ideal_gas_mass() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 467
466 Gallium_atom_count_flow() (thermo.phases.Phase
G_formation_ideal_gas_mass() method), 750
(thermo.phases.Phase method), 748 Gallium_atom_flow()
G_ideal_gas() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
method), 466 467
G_ideal_gas() (thermo.phases.Phase method), 749 Gallium_atom_flow() (thermo.phases.Phase method),
G_ideal_gas_mass() (thermo.equilibrium.EquilibriumState 750
method), 466 Gallium_atom_fraction()
G_ideal_gas_mass() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
749 467
G_mass (thermo.stream.StreamArgs property), 979 Gallium_atom_fraction() (thermo.phases.Phase
G_mass() (thermo.equilibrium.EquilibriumState method), 750
method), 466 Gallium_atom_mass_flow()
G_mass() (thermo.phases.Phase method), 749 (thermo.equilibrium.EquilibriumState method),
G_min() (thermo.phases.Phase method), 749 467
G_min_criteria() (thermo.equilibrium.EquilibriumState Gallium_atom_mass_flow() (thermo.phases.Phase
method), 466 method), 750
G_min_criteria() (thermo.phases.Phase method), 749 Gallium_atom_mass_fraction()
G_reactive() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
method), 466 467
G_reactive() (thermo.phases.Phase method), 749 Gallium_atom_mass_fraction()
G_reactive_mass() (thermo.equilibrium.EquilibriumState (thermo.phases.Phase method), 750
method), 466 gammas() (thermo.activity.GibbsExcess method), 58
gammas() (thermo.phases.GibbsExcessLiquid method),

1244 Index
 thermo Documentation, Release 0.2.24

884 Germanium_atom_mass_fraction()
gammas() (thermo.phases.Phase method), 841 (thermo.phases.Phase method), 750
gammas() (thermo.unifac.UNIFAC method), 1016 get_ip_asymmetric_matrix()
gammas_args() (thermo.unifac.UNIFAC method), 1016 (thermo.interaction_parameters.InteractionParameterDB
gammas_infinite_dilution() method), 623
(thermo.activity.GibbsExcess method), 58 get_ip_automatic() (thermo.interaction_parameters.InteractionParamet
gammas_infinite_dilution() (thermo.phases.Phase method), 624
method), 842 get_ip_specific() (thermo.interaction_parameters.InteractionParamete
gas (thermo.equilibrium.EquilibriumState attribute), 547 method), 624
gas (thermo.stream.EquilibriumStream attribute), 964 get_ip_symmetric_matrix()
gas_beta (thermo.equilibrium.EquilibriumState at- (thermo.interaction_parameters.InteractionParameterDB
tribute), 547 method), 624
gas_beta (thermo.stream.EquilibriumStream attribute), get_tables_with_type()
964 (thermo.interaction_parameters.InteractionParameterDB
gas_count (thermo.equilibrium.EquilibriumState method), 625
attribute), 547 Gf() (thermo.group_contribution.joback.Joback static
gas_count (thermo.stream.EquilibriumStream at- method), 1119
tribute), 964 Gfgs (thermo.equilibrium.EquilibriumState property),
Gasem_a_alpha (class in thermo.eos_alpha_functions), 467
386 Gfgs (thermo.phases.Phase property), 750
Gasem_alpha_pure() (in module Gfgs_mass (thermo.equilibrium.EquilibriumState prop-
thermo.eos_alpha_functions), 402 erty), 467
GCEOS (class in thermo.eos), 152 Gfgs_mass (thermo.phases.Phase property), 750
GCEOSMIX (class in thermo.eos_mix), 259 GHARAGHEIZI_L (in module
GE() (thermo.activity.IdealSolution method), 60 thermo.thermal_conductivity), 985
GE() (thermo.nrtl.NRTL method), 635 Gibbons_Laughton_a_alpha (class in
GE() (thermo.regular_solution.RegularSolution method), thermo.eos_alpha_functions), 386
909 Gibbons_Laughton_alpha_pure() (in module
GE() (thermo.unifac.UNIFAC method), 1000 thermo.eos_alpha_functions), 401
GE() (thermo.uniquac.UNIQUAC method), 1109 GibbsExcess (class in thermo.activity), 51
GE() (thermo.wilson.Wilson method), 1098 GibbsExcessLiquid (class in thermo.phases), 879
Germanium_atom_count_flow() Gold_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
467 467
Germanium_atom_count_flow() Gold_atom_count_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 750 method), 751
Germanium_atom_flow() Gold_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 468
467 Gold_atom_flow() (thermo.phases.Phase method), 751
Germanium_atom_flow() (thermo.phases.Phase Gold_atom_fraction()
method), 750 (thermo.equilibrium.EquilibriumState method),
Germanium_atom_fraction() 468
(thermo.equilibrium.EquilibriumState method), Gold_atom_fraction() (thermo.phases.Phase
467 method), 751
Germanium_atom_fraction() (thermo.phases.Phase Gold_atom_mass_flow()
method), 750 (thermo.equilibrium.EquilibriumState method),
Germanium_atom_mass_flow() 468
(thermo.equilibrium.EquilibriumState method), Gold_atom_mass_flow() (thermo.phases.Phase
467 method), 751
Germanium_atom_mass_flow() (thermo.phases.Phase Gold_atom_mass_fraction()
method), 750 (thermo.equilibrium.EquilibriumState method),
Germanium_atom_mass_fraction() 468
(thermo.equilibrium.EquilibriumState method), Gold_atom_mass_fraction() (thermo.phases.Phase
467 method), 751

Index 1245
thermo Documentation, Release 0.2.24

Grashof() (thermo.chemical.Chemical method), 90 H_ideal_gas() (thermo.equilibrium.EquilibriumState

Grashof() (thermo.mixture.Mixture method), 653 method), 469
Gs() (thermo.nrtl.NRTL method), 634 H_ideal_gas() (thermo.phases.Phase method), 752
GWPs (thermo.equilibrium.EquilibriumState property), H_ideal_gas_mass() (thermo.equilibrium.EquilibriumState
465 method), 469
GWPs (thermo.phases.Phase property), 747 H_ideal_gas_mass() (thermo.phases.Phase method),
753
H H_mass (thermo.stream.StreamArgs property), 979
H (thermo.mixture.Mixture attribute), 653 H_mass() (thermo.equilibrium.EquilibriumState
H (thermo.stream.StreamArgs property), 979 method), 469
H() (thermo.bulk.Bulk method), 65 H_mass() (thermo.phases.Phase method), 753
H() (thermo.equilibrium.EquilibriumState method), 468 H_mass_calc (thermo.stream.StreamArgs property), 979
H() (thermo.phases.CEOSGas method), 863 H_phi_consistency() (thermo.phases.Phase method),
H() (thermo.phases.GibbsExcessLiquid method), 882 753
H() (thermo.phases.HelmholtzEOS method), 886 H_reactive (thermo.stream.StreamArgs property), 979
H() (thermo.phases.IdealGas method), 857 H_reactive() (thermo.bulk.Bulk method), 66
H() (thermo.phases.Phase method), 751 H_reactive() (thermo.equilibrium.EquilibriumState
H_C_ratio() (thermo.equilibrium.EquilibriumState method), 470
method), 468 H_reactive() (thermo.phases.Phase method), 753
H_C_ratio() (thermo.phases.Phase method), 751 H_reactive_calc (thermo.stream.StreamArgs prop-
H_C_ratio_mass() (thermo.equilibrium.EquilibriumState erty), 979
method), 468 H_reactive_mass() (thermo.equilibrium.EquilibriumState
H_C_ratio_mass() (thermo.phases.Phase method), 751 method), 470
H_calc (thermo.equilibrium.EquilibriumState property), H_reactive_mass() (thermo.phases.Phase method),
468 753
H_calc (thermo.phases.Phase property), 751 Hafnium_atom_count_flow()
H_calc (thermo.stream.StreamArgs property), 979 (thermo.equilibrium.EquilibriumState method),
H_dep() (thermo.equilibrium.EquilibriumState method), 470
468 Hafnium_atom_count_flow() (thermo.phases.Phase
H_dep() (thermo.phases.VirialGas method), 870 method), 753
H_dep_flow() (thermo.equilibrium.EquilibriumState Hafnium_atom_flow()
method), 468 (thermo.equilibrium.EquilibriumState method),
H_dep_flow() (thermo.phases.Phase method), 751 470
H_dep_mass() (thermo.equilibrium.EquilibriumState Hafnium_atom_flow() (thermo.phases.Phase method),
method), 469 753
H_dep_mass() (thermo.phases.Phase method), 751 Hafnium_atom_fraction()
H_dep_phi_consistency() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 752 470
H_flow() (thermo.equilibrium.EquilibriumState Hafnium_atom_fraction() (thermo.phases.Phase
method), 469 method), 753
H_flow() (thermo.phases.Phase method), 752 Hafnium_atom_mass_flow()
H_formation_ideal_gas() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 470
469 Hafnium_atom_mass_flow() (thermo.phases.Phase
H_formation_ideal_gas() (thermo.phases.Phase method), 753
method), 752 Hafnium_atom_mass_fraction()
H_formation_ideal_gas_mass() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 470
469 Hafnium_atom_mass_fraction()
H_formation_ideal_gas_mass() (thermo.phases.Phase method), 753
(thermo.phases.Phase method), 752 Haghtalab_a_alpha (class in
H_from_phi() (thermo.phases.Phase method), 752 thermo.eos_alpha_functions), 387
H_ideal_gas() (thermo.bulk.Bulk method), 66 Haghtalab_alpha_pure() (in module
thermo.eos_alpha_functions), 402

1246 Index
 thermo Documentation, Release 0.2.24

Harmens_Knapp_a_alpha (class in method), 471

thermo.eos_alpha_functions), 387 Hc_normal() (thermo.phases.Phase method), 754
Harmens_Knapp_alpha_pure() (in module Hc_standard() (thermo.equilibrium.EquilibriumState
thermo.eos_alpha_functions), 401 method), 471
has_ip_specific() (thermo.interaction_parameters.InteractionParameterDB
Hc_standard() (thermo.phases.Phase method), 754
method), 625 Hc_volumetric_g() (thermo.mixture.Mixture method),
Hassium_atom_count_flow() 653
(thermo.equilibrium.EquilibriumState method), Hc_volumetric_g_lower() (thermo.mixture.Mixture
470 method), 653
Hassium_atom_count_flow() (thermo.phases.Phase Hcm (thermo.mixture.Mixture property), 653
method), 754 Hcm_lower (thermo.mixture.Mixture property), 654
Hassium_atom_flow() Hcs (thermo.equilibrium.EquilibriumState property), 471
(thermo.equilibrium.EquilibriumState method), Hcs (thermo.phases.Phase property), 755
470 Hcs_lower (thermo.equilibrium.EquilibriumState prop-
Hassium_atom_flow() (thermo.phases.Phase method), erty), 471
754 Hcs_lower (thermo.phases.Phase property), 755
Hassium_atom_fraction() Hcs_lower_mass (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), property), 471
470 Hcs_lower_mass (thermo.phases.Phase property), 755
Hassium_atom_fraction() (thermo.phases.Phase Hcs_mass (thermo.equilibrium.EquilibriumState prop-
method), 754 erty), 472
Hassium_atom_mass_flow() Hcs_mass (thermo.phases.Phase property), 755
(thermo.equilibrium.EquilibriumState method), HE() (thermo.activity.GibbsExcess method), 53
470 heat_capacity_gas_methods (in module
Hassium_atom_mass_flow() (thermo.phases.Phase thermo.heat_capacity), 611
method), 754 heat_capacity_gas_mixture_methods (in module
Hassium_atom_mass_fraction() thermo.heat_capacity), 616
(thermo.equilibrium.EquilibriumState method), heat_capacity_liquid_methods (in module
470 thermo.heat_capacity), 608
Hassium_atom_mass_fraction() heat_capacity_liquid_mixture_methods (in mod-
(thermo.phases.Phase method), 754 ule thermo.heat_capacity), 615
Hc (thermo.mixture.Mixture property), 653 heat_capacity_solid_methods (in module
Hc() (thermo.equilibrium.EquilibriumState method), 470 thermo.heat_capacity), 613
Hc() (thermo.phases.Phase method), 754 heat_capacity_solid_mixture_methods (in module
Hc_lower (thermo.mixture.Mixture property), 653 thermo.heat_capacity), 618
Hc_lower() (thermo.equilibrium.EquilibriumState HeatCapacityGas (class in thermo.heat_capacity), 609
method), 470 HeatCapacityGases (thermo.equilibrium.EquilibriumState
Hc_lower() (thermo.phases.Phase method), 754 property), 472
Hc_lower_mass() (thermo.equilibrium.EquilibriumState HeatCapacityGasMixture (class in
method), 471 thermo.heat_capacity), 615
Hc_lower_mass() (thermo.phases.Phase method), 754 HeatCapacityGasMixture
Hc_lower_normal() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState prop-
method), 471 erty), 472
Hc_lower_normal() (thermo.phases.Phase method), HeatCapacityLiquid (class in thermo.heat_capacity),
754 606
Hc_lower_standard() HeatCapacityLiquidMixture (class in
(thermo.equilibrium.EquilibriumState method), thermo.heat_capacity), 613
471 HeatCapacityLiquidMixture
Hc_lower_standard() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState prop-
754 erty), 472
Hc_mass() (thermo.equilibrium.EquilibriumState HeatCapacityLiquids
method), 471 (thermo.equilibrium.EquilibriumState prop-
Hc_mass() (thermo.phases.Phase method), 754 erty), 472
Hc_normal() (thermo.equilibrium.EquilibriumState HeatCapacitySolid (class in thermo.heat_capacity),

Index 1247
thermo Documentation, Release 0.2.24

611 Hf_STPs_mass (thermo.equilibrium.EquilibriumState

HeatCapacitySolidMixture (class in property), 472
thermo.heat_capacity), 616 Hf_STPs_mass (thermo.phases.Phase property), 755
HeatCapacitySolidMixture Hfgs (thermo.equilibrium.EquilibriumState property),
(thermo.equilibrium.EquilibriumState prop- 472
erty), 472 Hfgs (thermo.phases.Phase property), 756
HeatCapacitySolids (thermo.equilibrium.EquilibriumState
Hfgs_mass (thermo.equilibrium.EquilibriumState prop-
property), 472 erty), 473
heaviest_liquid (thermo.equilibrium.EquilibriumState Hfgs_mass (thermo.phases.Phase property), 756
property), 547 Hfus() (thermo.group_contribution.joback.Joback static
Helium_atom_count_flow() method), 1120
(thermo.equilibrium.EquilibriumState method), Hfus_Tms (thermo.equilibrium.EquilibriumState prop-
472 erty), 473
Helium_atom_count_flow() (thermo.phases.Phase Hfus_Tms (thermo.phases.Phase property), 756
method), 755 Hfus_Tms_mass (thermo.equilibrium.EquilibriumState
Helium_atom_flow() (thermo.equilibrium.EquilibriumState property), 473
method), 472 Hfus_Tms_mass (thermo.phases.Phase property), 756
Helium_atom_flow() (thermo.phases.Phase method), high_omega_constants (thermo.eos.PR78 attribute),
755 213
Helium_atom_fraction() Hill (thermo.chemical.Chemical property), 90
(thermo.equilibrium.EquilibriumState method), Hm (thermo.mixture.Mixture attribute), 654
472 Hm (thermo.stream.EnergyStream attribute), 912
Helium_atom_fraction() (thermo.phases.Phase Holmium_atom_count_flow()
method), 755 (thermo.equilibrium.EquilibriumState method),
Helium_atom_mass_flow() 473
(thermo.equilibrium.EquilibriumState method), Holmium_atom_count_flow() (thermo.phases.Phase
472 method), 756
Helium_atom_mass_flow() (thermo.phases.Phase Holmium_atom_flow()
method), 755 (thermo.equilibrium.EquilibriumState method),
Helium_atom_mass_fraction() 473
(thermo.equilibrium.EquilibriumState method), Holmium_atom_flow() (thermo.phases.Phase method),
472 756
Helium_atom_mass_fraction() Holmium_atom_fraction()
(thermo.phases.Phase method), 755 (thermo.equilibrium.EquilibriumState method),
helium_molar_weight() 473
(thermo.equilibrium.EquilibriumState method), Holmium_atom_fraction() (thermo.phases.Phase
547 method), 756
helium_molar_weight() (thermo.phases.Phase Holmium_atom_mass_flow()
method), 842 (thermo.equilibrium.EquilibriumState method),
helium_partial_pressure() 473
(thermo.equilibrium.EquilibriumState method), Holmium_atom_mass_flow() (thermo.phases.Phase
547 method), 756
helium_partial_pressure() (thermo.phases.Phase Holmium_atom_mass_fraction()
method), 842 (thermo.equilibrium.EquilibriumState method),
HelmholtzEOS (class in thermo.phases), 885 473
Heyen_a_alpha (class in thermo.eos_alpha_functions), Holmium_atom_mass_fraction()
388 (thermo.phases.Phase method), 756
Heyen_alpha_pure() (in module Hsub_Tts (thermo.equilibrium.EquilibriumState prop-
thermo.eos_alpha_functions), 401 erty), 473
Hf() (thermo.group_contribution.joback.Joback static Hsub_Tts (thermo.phases.Phase property), 756
method), 1119 Hsub_Tts_mass (thermo.equilibrium.EquilibriumState
Hf_STPs (thermo.equilibrium.EquilibriumState prop- property), 473
erty), 472 Hsub_Tts_mass (thermo.phases.Phase property), 756
Hf_STPs (thermo.phases.Phase property), 755 Hsubs() (thermo.equilibrium.EquilibriumState method),

1248 Index
 thermo Documentation, Release 0.2.24

473 547
Hsubs() (thermo.phases.Phase method), 756 hydrogen_molar_weight() (thermo.phases.Phase
humidity_ratio() (thermo.equilibrium.EquilibriumState method), 842
method), 547 hydrogen_partial_pressure()
humidity_ratio() (thermo.phases.Phase method), 842 (thermo.equilibrium.EquilibriumState method),
Hvap (thermo.chemical.Chemical property), 91 547
Hvap() (thermo.eos.GCEOS method), 164 hydrogen_partial_pressure()
Hvap() (thermo.group_contribution.joback.Joback static (thermo.phases.Phase method), 842
method), 1120 hydrogen_sulfide_molar_weight()
Hvap_298s (thermo.equilibrium.EquilibriumState prop- (thermo.equilibrium.EquilibriumState method),
erty), 474 547
Hvap_298s (thermo.phases.Phase property), 757 hydrogen_sulfide_molar_weight()
Hvap_298s_mass (thermo.equilibrium.EquilibriumState (thermo.phases.Phase method), 842
property), 474 hydrogen_sulfide_partial_pressure()
Hvap_298s_mass (thermo.phases.Phase property), 757 (thermo.equilibrium.EquilibriumState method),
Hvap_Tbs (thermo.equilibrium.EquilibriumState prop- 548
erty), 474 hydrogen_sulfide_partial_pressure()
Hvap_Tbs (thermo.phases.Phase property), 757 (thermo.phases.Phase method), 842
Hvap_Tbs_mass (thermo.equilibrium.EquilibriumState
property), 474 I
Hvap_Tbs_mass (thermo.phases.Phase property), 757 IAPWS95 (class in thermo.phases), 888
Hvapm (thermo.chemical.Chemical property), 91 IAPWS95Gas (class in thermo.phases), 888
Hvapms (thermo.mixture.Mixture property), 654 IAPWS95Liquid (class in thermo.phases), 889
Hvaps (thermo.mixture.Mixture property), 654 iapws_constants (in module
Hvaps() (thermo.equilibrium.EquilibriumState method), thermo.chemical_package), 129
474 iapws_correlations (in module
Hvaps() (thermo.phases.Phase method), 757 thermo.chemical_package), 129
Hydrogen_atom_count_flow() ideal_gas_basis (thermo.phases.Phase attribute), 842
(thermo.equilibrium.EquilibriumState method), IdealGas (class in thermo.phases), 855
474 IdealSolution (class in thermo.activity), 59
Hydrogen_atom_count_flow() (thermo.phases.Phase identify_sort_phases() (in module
method), 758 thermo.phase_identification), 896
Hydrogen_atom_flow() identity_phase_states() (in module
(thermo.equilibrium.EquilibriumState method), thermo.phase_identification), 898
474 IDs (thermo.equilibrium.EquilibriumState property), 475
Hydrogen_atom_flow() (thermo.phases.Phase IG (class in thermo.eos), 248
method), 758 IGMIX (class in thermo.eos_mix), 353
Hydrogen_atom_fraction() InChI_Keys (thermo.equilibrium.EquilibriumState prop-
(thermo.equilibrium.EquilibriumState method), erty), 475
474 InChI_Keys (thermo.mixture.Mixture property), 654
Hydrogen_atom_fraction() (thermo.phases.Phase InChI_Keys (thermo.phases.Phase property), 758
method), 758 InChIs (thermo.equilibrium.EquilibriumState property),
Hydrogen_atom_mass_flow() 475
(thermo.equilibrium.EquilibriumState method), InChIs (thermo.mixture.Mixture property), 654
475 InChIs (thermo.phases.Phase property), 758
Hydrogen_atom_mass_flow() (thermo.phases.Phase INCOMPRESSIBLE_CONST (thermo.phases.Phase at-
method), 758 tribute), 758
Hydrogen_atom_mass_fraction() Indium_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
475 475
Hydrogen_atom_mass_fraction() Indium_atom_count_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 758 method), 758
hydrogen_molar_weight() Indium_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 475

Index 1249
thermo Documentation, Release 0.2.24

Indium_atom_flow() (thermo.phases.Phase method), interpolation_property_inv()

758 (thermo.vapor_pressure.VaporPressure static
Indium_atom_fraction() method), 1064
(thermo.equilibrium.EquilibriumState method), interpolation_T (thermo.phase_change.EnthalpySublimation
475 attribute), 894
Indium_atom_fraction() (thermo.phases.Phase interpolation_T (thermo.phase_change.EnthalpyVaporization
method), 758 attribute), 892
Indium_atom_mass_flow() interpolation_T (thermo.utils.TDependentProperty
(thermo.equilibrium.EquilibriumState method), attribute), 1044
475 interpolation_T (thermo.utils.TPDependentProperty
Indium_atom_mass_flow() (thermo.phases.Phase attribute), 1052
method), 758 interpolation_T() (thermo.vapor_pressure.SublimationPressure
Indium_atom_mass_fraction() static method), 1066
(thermo.equilibrium.EquilibriumState method), interpolation_T() (thermo.vapor_pressure.VaporPressure
475 static method), 1064
Indium_atom_mass_fraction() interpolation_T_inv
(thermo.phases.Phase method), 758 (thermo.utils.TDependentProperty attribute),
InteractionParameterDB (class in 1044
thermo.interaction_parameters), 623 interpolation_T_inv
interpolate() (thermo.utils.TDependentProperty (thermo.utils.TPDependentProperty attribute),
method), 1043 1052
interpolation_property Iodine_atom_count_flow()
(thermo.phase_change.EnthalpySublimation (thermo.equilibrium.EquilibriumState method),
attribute), 894 475
interpolation_property Iodine_atom_count_flow() (thermo.phases.Phase
(thermo.phase_change.EnthalpyVaporization method), 758
attribute), 892 Iodine_atom_flow() (thermo.equilibrium.EquilibriumState
interpolation_property method), 475
(thermo.utils.TDependentProperty attribute), Iodine_atom_flow() (thermo.phases.Phase method),
1044 758
interpolation_property Iodine_atom_fraction()
(thermo.utils.TPDependentProperty attribute), (thermo.equilibrium.EquilibriumState method),
1052 475
interpolation_property() Iodine_atom_fraction() (thermo.phases.Phase
(thermo.vapor_pressure.SublimationPressure method), 758
static method), 1066 Iodine_atom_mass_flow()
interpolation_property() (thermo.equilibrium.EquilibriumState method),
(thermo.vapor_pressure.VaporPressure static 475
method), 1064 Iodine_atom_mass_flow() (thermo.phases.Phase
interpolation_property_inv method), 758
(thermo.phase_change.EnthalpySublimation Iodine_atom_mass_fraction()
attribute), 894 (thermo.equilibrium.EquilibriumState method),
interpolation_property_inv 475
(thermo.phase_change.EnthalpyVaporization Iodine_atom_mass_fraction()
attribute), 892 (thermo.phases.Phase method), 758
interpolation_property_inv ionic_strength() (in module thermo.electrochem),
(thermo.utils.TDependentProperty attribute), 142
1044 IPDB (in module thermo.interaction_parameters), 626
interpolation_property_inv Iridium_atom_count_flow()
(thermo.utils.TPDependentProperty attribute), (thermo.equilibrium.EquilibriumState method),
1052 475
interpolation_property_inv() Iridium_atom_count_flow() (thermo.phases.Phase
(thermo.vapor_pressure.SublimationPressure method), 759
static method), 1066 Iridium_atom_flow()

1250 Index
 thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), is_alkane (thermo.chemical.Chemical property), 103

475 is_alkane() (in module thermo.functional_groups), 574
Iridium_atom_flow() (thermo.phases.Phase method), is_alkene (thermo.chemical.Chemical property), 103
759 is_alkene() (in module thermo.functional_groups), 575
Iridium_atom_fraction() is_alkylaluminium (thermo.chemical.Chemical prop-
(thermo.equilibrium.EquilibriumState method), erty), 103
475 is_alkylaluminium() (in module
Iridium_atom_fraction() (thermo.phases.Phase thermo.functional_groups), 602
method), 759 is_alkyllithium (thermo.chemical.Chemical prop-
Iridium_atom_mass_flow() erty), 103
(thermo.equilibrium.EquilibriumState method), is_alkyllithium() (in module
475 thermo.functional_groups), 602
Iridium_atom_mass_flow() (thermo.phases.Phase is_alkylmagnesium_halide
method), 759 (thermo.chemical.Chemical property), 103
Iridium_atom_mass_fraction() is_alkylmagnesium_halide() (in module
(thermo.equilibrium.EquilibriumState method), thermo.functional_groups), 602
476 is_alkyne (thermo.chemical.Chemical property), 103
Iridium_atom_mass_fraction() is_alkyne() (in module thermo.functional_groups), 575
(thermo.phases.Phase method), 759 is_amide (thermo.chemical.Chemical property), 103
Iron_atom_count_flow() is_amide() (in module thermo.functional_groups), 582
(thermo.equilibrium.EquilibriumState method), is_amidine (thermo.chemical.Chemical property), 103
476 is_amidine() (in module thermo.functional_groups),
Iron_atom_count_flow() (thermo.phases.Phase 582
method), 759 is_amine (thermo.chemical.Chemical property), 103
Iron_atom_flow() (thermo.equilibrium.EquilibriumState is_amine() (in module thermo.functional_groups), 583
method), 476 is_anhydride (thermo.chemical.Chemical property),
Iron_atom_flow() (thermo.phases.Phase method), 759 103
Iron_atom_fraction() is_anhydride() (in module thermo.functional_groups),
(thermo.equilibrium.EquilibriumState method), 579
476 is_aromatic (thermo.chemical.Chemical property), 103
Iron_atom_fraction() (thermo.phases.Phase is_aromatic() (in module thermo.functional_groups),
method), 759 576
Iron_atom_mass_flow() is_azide (thermo.chemical.Chemical property), 103
(thermo.equilibrium.EquilibriumState method), is_azide() (in module thermo.functional_groups), 586
476 is_azo (thermo.chemical.Chemical property), 103
Iron_atom_mass_flow() (thermo.phases.Phase is_azo() (in module thermo.functional_groups), 587
method), 759 is_borinic_acid (thermo.chemical.Chemical prop-
Iron_atom_mass_fraction() erty), 103
(thermo.equilibrium.EquilibriumState method), is_borinic_acid() (in module
476 thermo.functional_groups), 598
Iron_atom_mass_fraction() (thermo.phases.Phase is_borinic_ester (thermo.chemical.Chemical prop-
method), 759 erty), 103
is_acid (thermo.chemical.Chemical property), 103 is_borinic_ester() (in module
is_acid() (in module thermo.functional_groups), 603 thermo.functional_groups), 598
is_acyl_halide (thermo.chemical.Chemical property), is_boronic_acid (thermo.chemical.Chemical prop-
103 erty), 103
is_acyl_halide() (in module is_boronic_acid() (in module
thermo.functional_groups), 579 thermo.functional_groups), 597
is_alcohol (thermo.chemical.Chemical property), 103 is_boronic_ester (thermo.chemical.Chemical prop-
is_alcohol() (in module thermo.functional_groups), erty), 104
576 is_boronic_ester() (in module
is_aldehyde (thermo.chemical.Chemical property), 103 thermo.functional_groups), 598
is_aldehyde() (in module thermo.functional_groups), is_branched_alkane (thermo.chemical.Chemical
577 property), 104

Index 1251
thermo Documentation, Release 0.2.24

is_branched_alkane() (in module 104

thermo.functional_groups), 575 is_disulfide() (in module thermo.functional_groups),
is_bromoalkane (thermo.chemical.Chemical property), 591
104 is_ester (thermo.chemical.Chemical property), 104
is_bromoalkane() (in module is_ester() (in module thermo.functional_groups), 578
thermo.functional_groups), 601 is_ether (thermo.chemical.Chemical property), 104
is_carbamate (thermo.chemical.Chemical property), is_ether() (in module thermo.functional_groups), 578
104 is_fluoroalkane (thermo.chemical.Chemical prop-
is_carbamate() (in module thermo.functional_groups), erty), 104
590 is_fluoroalkane() (in module
is_carbodithio (thermo.chemical.Chemical property), thermo.functional_groups), 600
104 is_haloalkane (thermo.chemical.Chemical property),
is_carbodithio() (in module 104
thermo.functional_groups), 596 is_haloalkane() (in module
is_carbodithioic_acid (thermo.chemical.Chemical thermo.functional_groups), 600
property), 104 is_hydrocarbon() (in module
is_carbodithioic_acid() (in module thermo.functional_groups), 574
thermo.functional_groups), 596 is_hydroperoxide (thermo.chemical.Chemical prop-
is_carbonate (thermo.chemical.Chemical property), erty), 104
104 is_hydroperoxide() (in module
is_carbonate() (in module thermo.functional_groups), thermo.functional_groups), 580
579 is_imide (thermo.chemical.Chemical property), 105
is_carbothioic_o_acid (thermo.chemical.Chemical is_imide() (in module thermo.functional_groups), 586
property), 104 is_imine (thermo.chemical.Chemical property), 105
is_carbothioic_o_acid() (in module is_imine() (in module thermo.functional_groups), 584
thermo.functional_groups), 595 is_inorganic (thermo.chemical.Chemical property),
is_carbothioic_s_acid (thermo.chemical.Chemical 105
property), 104 is_inorganic() (in module thermo.functional_groups),
is_carbothioic_s_acid() (in module 573
thermo.functional_groups), 595 is_iodoalkane (thermo.chemical.Chemical property),
is_carboxylate (thermo.chemical.Chemical property), 105
104 is_iodoalkane() (in module
is_carboxylate() (in module thermo.functional_groups), 601
thermo.functional_groups), 580 is_is_hydrocarbon (thermo.chemical.Chemical prop-
is_carboxylic_acid (thermo.chemical.Chemical erty), 105
property), 104 is_isocyanate (thermo.chemical.Chemical property),
is_carboxylic_acid() (in module 105
thermo.functional_groups), 577 is_isocyanate() (in module
is_carboxylic_anhydride thermo.functional_groups), 587
(thermo.chemical.Chemical property), 104 is_isonitrile (thermo.chemical.Chemical property),
is_carboxylic_anhydride() (in module 105
thermo.functional_groups), 582 is_isonitrile() (in module
is_chloroalkane (thermo.chemical.Chemical prop- thermo.functional_groups), 588
erty), 104 is_isothiocyanate (thermo.chemical.Chemical prop-
is_chloroalkane() (in module erty), 105
thermo.functional_groups), 601 is_isothiocyanate() (in module
is_cyanate (thermo.chemical.Chemical property), 104 thermo.functional_groups), 594
is_cyanate() (in module thermo.functional_groups), is_ketone (thermo.chemical.Chemical property), 105
587 is_ketone() (in module thermo.functional_groups), 577
is_cycloalkane (thermo.chemical.Chemical property), is_mercaptan (thermo.chemical.Chemical property),
104 105
is_cycloalkane() (in module is_mercaptan() (in module thermo.functional_groups),
thermo.functional_groups), 574 591
is_disulfide (thermo.chemical.Chemical property), is_methylenedioxy (thermo.chemical.Chemical prop-

1252 Index
 thermo Documentation, Release 0.2.24

erty), 105 property), 106

is_methylenedioxy() (in module is_primary_aldimine() (in module
thermo.functional_groups), 581 thermo.functional_groups), 585
is_nitrate (thermo.chemical.Chemical property), 105 is_primary_amine (thermo.chemical.Chemical prop-
is_nitrate() (in module thermo.functional_groups), erty), 106
588 is_primary_amine() (in module
is_nitrile (thermo.chemical.Chemical property), 105 thermo.functional_groups), 583
is_nitrile() (in module thermo.functional_groups), is_primary_ketimine (thermo.chemical.Chemical
588 property), 106
is_nitrite (thermo.chemical.Chemical property), 105 is_primary_ketimine() (in module
is_nitrite() (in module thermo.functional_groups), thermo.functional_groups), 585
589 is_pyridyl (thermo.chemical.Chemical property), 106
is_nitro (thermo.chemical.Chemical property), 105 is_pyridyl() (in module thermo.functional_groups),
is_nitro() (in module thermo.functional_groups), 589 590
is_nitroso (thermo.chemical.Chemical property), 105 is_quat (thermo.chemical.Chemical property), 106
is_nitroso() (in module thermo.functional_groups), is_quat() (in module thermo.functional_groups), 584
589 is_secondary_aldimine (thermo.chemical.Chemical
is_organic (thermo.chemical.Chemical property), 105 property), 106
is_organic() (in module thermo.functional_groups), is_secondary_aldimine() (in module
573 thermo.functional_groups), 586
is_orthocarbonate_ester is_secondary_amine (thermo.chemical.Chemical
(thermo.chemical.Chemical property), 105 property), 106
is_orthocarbonate_ester() (in module is_secondary_amine() (in module
thermo.functional_groups), 581 thermo.functional_groups), 583
is_orthoester (thermo.chemical.Chemical property), is_secondary_ketimine (thermo.chemical.Chemical
105 property), 106
is_orthoester() (in module is_secondary_ketimine() (in module
thermo.functional_groups), 581 thermo.functional_groups), 585
is_oxime (thermo.chemical.Chemical property), 105 is_siloxane (thermo.chemical.Chemical property), 106
is_oxime() (in module thermo.functional_groups), 590 is_siloxane() (in module thermo.functional_groups),
is_peroxide (thermo.chemical.Chemical property), 105 597
is_peroxide() (in module thermo.functional_groups), is_silyl_ether (thermo.chemical.Chemical property),
580 106
is_phenol (thermo.chemical.Chemical property), 106 is_silyl_ether() (in module
is_phenol() (in module thermo.functional_groups), 578 thermo.functional_groups), 597
is_phosphate (thermo.chemical.Chemical property), is_solid (thermo.phases.Phase attribute), 842
106 is_sulfide (thermo.chemical.Chemical property), 106
is_phosphate() (in module thermo.functional_groups), is_sulfide() (in module thermo.functional_groups),
600 591
is_phosphine (thermo.chemical.Chemical property), is_sulfinic_acid (thermo.chemical.Chemical prop-
106 erty), 106
is_phosphine() (in module thermo.functional_groups), is_sulfinic_acid() (in module
599 thermo.functional_groups), 592
is_phosphodiester (thermo.chemical.Chemical prop- is_sulfonate_ester (thermo.chemical.Chemical
erty), 106 property), 106
is_phosphodiester() (in module is_sulfonate_ester() (in module
thermo.functional_groups), 599 thermo.functional_groups), 593
is_phosphonic_acid (thermo.chemical.Chemical is_sulfone (thermo.chemical.Chemical property), 106
property), 106 is_sulfone() (in module thermo.functional_groups),
is_phosphonic_acid() (in module 592
thermo.functional_groups), 599 is_sulfonic_acid (thermo.chemical.Chemical prop-
is_polyol (thermo.chemical.Chemical property), 106 erty), 106
is_polyol() (in module thermo.functional_groups), 576 is_sulfonic_acid() (in module
is_primary_aldimine (thermo.chemical.Chemical thermo.functional_groups), 593

Index 1253
thermo Documentation, Release 0.2.24

is_sulfoxide (thermo.chemical.Chemical property), isobaric_expansion (thermo.mixture.Mixture prop-

107 erty), 669
is_sulfoxide() (in module thermo.functional_groups), isobaric_expansion() (thermo.bulk.Bulk method), 71
592 isobaric_expansion()
is_tertiary_amine (thermo.chemical.Chemical prop- (thermo.equilibrium.EquilibriumState method),
erty), 107 548
is_tertiary_amine() (in module isobaric_expansion() (thermo.phases.Phase
thermo.functional_groups), 584 method), 843
is_thial (thermo.chemical.Chemical property), 107 isobaric_expansion_g (thermo.chemical.Chemical
is_thial() (in module thermo.functional_groups), 594 property), 107
is_thiocyanate (thermo.chemical.Chemical property), isobaric_expansion_g (thermo.mixture.Mixture prop-
107 erty), 669
is_thiocyanate() (in module isobaric_expansion_gs (thermo.mixture.Mixture
thermo.functional_groups), 593 property), 669
is_thioketone (thermo.chemical.Chemical property), isobaric_expansion_l (thermo.chemical.Chemical
107 property), 108
is_thioketone() (in module isobaric_expansion_l (thermo.mixture.Mixture prop-
thermo.functional_groups), 594 erty), 669
is_thiolester (thermo.chemical.Chemical property), isobaric_expansion_ls (thermo.mixture.Mixture
107 property), 670
is_thiolester() (in module isothermal_bulk_modulus()
thermo.functional_groups), 595 (thermo.equilibrium.EquilibriumState method),
is_thionoester (thermo.chemical.Chemical property), 548
107 isothermal_bulk_modulus() (thermo.phases.Phase
is_thionoester() (in module method), 843
thermo.functional_groups), 596 isothermal_compressibility()
isentropic_exponent (thermo.chemical.Chemical (thermo.phases.Phase method), 843
property), 107 IUPAC_names (thermo.mixture.Mixture property), 654
isentropic_exponent (thermo.mixture.Mixture prop-
erty), 668 J
isentropic_exponent() J_BIGGS_JOBACK_SMARTS (in module
(thermo.equilibrium.EquilibriumState method), thermo.group_contribution.joback), 1124
548 J_BIGGS_JOBACK_SMARTS_id_dict (in module
isentropic_exponent() (thermo.phases.Phase thermo.group_contribution.joback), 1125
method), 842 Jakob() (thermo.chemical.Chemical method), 92
isentropic_exponent_PT() Jakob() (thermo.mixture.Mixture method), 656
(thermo.equilibrium.EquilibriumState method), Joback (class in thermo.group_contribution.joback),
548 1115
isentropic_exponent_PT() (thermo.phases.Phase Joule_Thomson() (thermo.bulk.Bulk method), 66
method), 843 Joule_Thomson() (thermo.equilibrium.EquilibriumState
isentropic_exponent_PV() method), 476
(thermo.equilibrium.EquilibriumState method), Joule_Thomson() (thermo.phases.Phase method), 759
548 JT (thermo.chemical.Chemical property), 91
isentropic_exponent_PV() (thermo.phases.Phase JT (thermo.mixture.Mixture property), 655
method), 843 JT_METHODS (in module thermo.bulk), 76
isentropic_exponent_TV() JTg (thermo.chemical.Chemical property), 92
(thermo.equilibrium.EquilibriumState method), JTg (thermo.mixture.Mixture property), 655
548 JTgs (thermo.mixture.Mixture property), 655
isentropic_exponent_TV() (thermo.phases.Phase JTl (thermo.chemical.Chemical property), 92
method), 843 JTl (thermo.mixture.Mixture property), 655
isentropic_exponents (thermo.mixture.Mixture prop- JTls (thermo.mixture.Mixture property), 656
erty), 668
isobaric_expansion (thermo.chemical.Chemical K
property), 107 k (thermo.chemical.Chemical property), 108

1254 Index
 thermo Documentation, Release 0.2.24

k (thermo.mixture.Mixture property), 670 Krypton_atom_mass_fraction()

k() (thermo.bulk.Bulk method), 71 (thermo.phases.Phase method), 759
k() (thermo.equilibrium.EquilibriumState method), 549 ks (thermo.mixture.Mixture attribute), 671
k() (thermo.phases.DryAirLemmon method), 889 Ks() (thermo.equilibrium.EquilibriumState method), 476
k() (thermo.phases.IAPWS95 method), 888 kwargs (thermo.eos.GCEOS attribute), 194
K_LL_METHODS (in module thermo.bulk), 75 kwargs_keys (thermo.eos.GCEOS attribute), 194
K_VL_METHODS (in module thermo.bulk), 75 kwargs_linear (thermo.eos_mix.GCEOSMIX at-
kappa() (thermo.bulk.Bulk method), 71 tribute), 292
kappa() (thermo.equilibrium.EquilibriumState method), kwargs_square (thermo.eos_mix.GCEOSMIX at-
549 tribute), 292
kappa() (thermo.phases.Phase method), 844 Kweq_1981() (in module thermo.electrochem), 145
kappa_g (thermo.eos.GCEOS property), 194 Kweq_Arcis_Tremaine_Bandura_Lvov() (in module
kappa_l (thermo.eos.GCEOS property), 194 thermo.electrochem), 144
KAPPA_METHODS (in module thermo.bulk), 76 Kweq_IAPWS() (in module thermo.electrochem), 144
kg (thermo.chemical.Chemical property), 108 Kweq_IAPWS_gas() (in module thermo.electrochem),
kg (thermo.mixture.Mixture property), 670 145
kgs (thermo.mixture.Mixture property), 670
kgs() (thermo.equilibrium.EquilibriumState method), L
549 LAKSHMI_PRASAD (in module
kgs() (thermo.phases.Phase method), 844 thermo.thermal_conductivity), 985
kinematic_viscosity() Laliberte_density() (in module
(thermo.equilibrium.EquilibriumState method), thermo.electrochem), 130
549 Laliberte_density_i() (in module
kinematic_viscosity() (thermo.phases.Phase thermo.electrochem), 131
method), 844 Laliberte_density_mix() (in module
kl (thermo.chemical.Chemical property), 109 thermo.electrochem), 131
kl (thermo.mixture.Mixture property), 671 Laliberte_density_w() (in module
kls (thermo.mixture.Mixture property), 671 thermo.electrochem), 132
kls() (thermo.equilibrium.EquilibriumState method), Laliberte_heat_capacity() (in module
549 thermo.electrochem), 133
kls() (thermo.phases.Phase method), 844 Laliberte_heat_capacity_i() (in module
Krypton_atom_count_flow() thermo.electrochem), 134
(thermo.equilibrium.EquilibriumState method), Laliberte_heat_capacity_mix() (in module
476 thermo.electrochem), 134
Krypton_atom_count_flow() (thermo.phases.Phase Laliberte_heat_capacity_w() (in module
method), 759 thermo.electrochem), 135
Krypton_atom_flow() Laliberte_viscosity() (in module
(thermo.equilibrium.EquilibriumState method), thermo.electrochem), 136
476 Laliberte_viscosity_i() (in module
Krypton_atom_flow() (thermo.phases.Phase method), thermo.electrochem), 137
759 Laliberte_viscosity_mix() (in module
Krypton_atom_fraction() thermo.electrochem), 136
(thermo.equilibrium.EquilibriumState method), Laliberte_viscosity_w() (in module
476 thermo.electrochem), 138
Krypton_atom_fraction() (thermo.phases.Phase lambdas() (thermo.wilson.Wilson method), 1102
method), 759 Lanthanum_atom_count_flow()
Krypton_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 477
476 Lanthanum_atom_count_flow()
Krypton_atom_mass_flow() (thermo.phases.Phase (thermo.phases.Phase method), 760
method), 759 Lanthanum_atom_flow()
Krypton_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 477
476

Index 1255
thermo Documentation, Release 0.2.24

Lanthanum_atom_flow() (thermo.phases.Phase method), 760

method), 760 Lead_atom_mass_flow()
Lanthanum_atom_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 477
477 Lead_atom_mass_flow() (thermo.phases.Phase
Lanthanum_atom_fraction() (thermo.phases.Phase method), 760
method), 760 Lead_atom_mass_fraction()
Lanthanum_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 477
477 Lead_atom_mass_fraction() (thermo.phases.Phase
Lanthanum_atom_mass_flow() (thermo.phases.Phase method), 760
method), 760 legal_status (thermo.chemical.Chemical property),
Lanthanum_atom_mass_fraction() 109
(thermo.equilibrium.EquilibriumState method), legal_status() (in module thermo.law), 628
477 legal_statuses (thermo.equilibrium.EquilibriumState
Lanthanum_atom_mass_fraction() property), 549
(thermo.phases.Phase method), 760 legal_statuses (thermo.mixture.Mixture property),
Lawrencium_atom_count_flow() 671
(thermo.equilibrium.EquilibriumState method), legal_statuses (thermo.phases.Phase property), 844
477 lemmon2000_constants (in module
Lawrencium_atom_count_flow() thermo.chemical_package), 129
(thermo.phases.Phase method), 760 lemmon2000_correlations (in module
Lawrencium_atom_flow() thermo.chemical_package), 129
(thermo.equilibrium.EquilibriumState method), LF (thermo.equilibrium.EquilibriumState property), 477
477 LFLs (thermo.equilibrium.EquilibriumState property),
Lawrencium_atom_flow() (thermo.phases.Phase 477
method), 760 LFLs (thermo.phases.Phase property), 759
Lawrencium_atom_fraction() lightest_liquid (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), property), 550
477 liquid0 (thermo.equilibrium.EquilibriumState at-
Lawrencium_atom_fraction() (thermo.phases.Phase tribute), 550
method), 760 liquid0 (thermo.stream.EquilibriumStream attribute),
Lawrencium_atom_mass_flow() 964
(thermo.equilibrium.EquilibriumState method), liquid1 (thermo.equilibrium.EquilibriumState at-
477 tribute), 550
Lawrencium_atom_mass_flow() liquid1 (thermo.stream.EquilibriumStream attribute),
(thermo.phases.Phase method), 760 964
Lawrencium_atom_mass_fraction() liquid2 (thermo.equilibrium.EquilibriumState at-
(thermo.equilibrium.EquilibriumState method), tribute), 550
477 liquid2 (thermo.stream.EquilibriumStream attribute),
Lawrencium_atom_mass_fraction() 964
(thermo.phases.Phase method), 760 liquid_bulk (thermo.equilibrium.EquilibriumState at-
Lead_atom_count_flow() tribute), 550
(thermo.equilibrium.EquilibriumState method), liquid_count (thermo.equilibrium.EquilibriumState at-
477 tribute), 550
Lead_atom_count_flow() (thermo.phases.Phase liquid_count (thermo.stream.EquilibriumStream
method), 760 attribute), 964
Lead_atom_flow() (thermo.equilibrium.EquilibriumState liquid_zs (thermo.equilibrium.EquilibriumState
method), 477 attribute), 550
Lead_atom_flow() (thermo.phases.Phase method), 760 liquid_zs (thermo.stream.EquilibriumStream at-
Lead_atom_fraction() tribute), 964
(thermo.equilibrium.EquilibriumState method), liquids (thermo.equilibrium.EquilibriumState at-
477 tribute), 550
Lead_atom_fraction() (thermo.phases.Phase liquids (thermo.stream.EquilibriumStream attribute),

1256 Index
 thermo Documentation, Release 0.2.24

964 (thermo.phases.Phase method), 761

liquids_betas (thermo.equilibrium.EquilibriumState LLEMG (in module thermo.unifac), 1029
attribute), 550 LLEUFIP (in module thermo.unifac), 1029
liquids_betas (thermo.stream.EquilibriumStream at- LLEUFSG (in module thermo.unifac), 1029
tribute), 964 lnfugacities() (thermo.phases.Phase method), 844
Lithium_atom_count_flow() lngammas_c() (thermo.unifac.UNIFAC method), 1017
(thermo.equilibrium.EquilibriumState method), lngammas_r() (thermo.unifac.UNIFAC method), 1017
477 lnGammas_subgroups() (thermo.unifac.UNIFAC
Lithium_atom_count_flow() (thermo.phases.Phase method), 1016
method), 760 lnGammas_subgroups_pure() (thermo.unifac.UNIFAC
Lithium_atom_flow() method), 1016
(thermo.equilibrium.EquilibriumState method), lnHenry_matrix() (thermo.phases.GibbsExcessLiquid
477 method), 884
Lithium_atom_flow() (thermo.phases.Phase method), lnphi() (thermo.phases.Phase method), 845
760 lnphi_g (thermo.eos.GCEOS property), 194
Lithium_atom_fraction() lnphi_l (thermo.eos.GCEOS property), 194
(thermo.equilibrium.EquilibriumState method), lnphis() (thermo.equilibrium.EquilibriumState
478 method), 550
Lithium_atom_fraction() (thermo.phases.Phase lnphis() (thermo.phases.CEOSGas method), 865
method), 760 lnphis() (thermo.phases.HelmholtzEOS method), 887
Lithium_atom_mass_flow() lnphis() (thermo.phases.IdealGas method), 861
(thermo.equilibrium.EquilibriumState method), lnphis() (thermo.phases.Phase method), 845
478 lnphis() (thermo.phases.VirialGas method), 874
Lithium_atom_mass_flow() (thermo.phases.Phase lnphis_at_zs() (thermo.phases.Phase method), 845
method), 760 lnphis_G_min() (thermo.phases.Phase method), 845
Lithium_atom_mass_fraction() lnphis_lowest_Gibbs() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 845
478 load_economic_data() (in module thermo.law), 629
Lithium_atom_mass_fraction() load_json() (thermo.interaction_parameters.InteractionParameterDB
(thermo.phases.Phase method), 760 method), 626
Livermorium_atom_count_flow() load_law_data() (in module thermo.law), 629
(thermo.equilibrium.EquilibriumState method), LOG_P_REF_IG (thermo.phases.Phase attribute), 759
478 log_zs() (thermo.equilibrium.EquilibriumState
Livermorium_atom_count_flow() method), 550
(thermo.phases.Phase method), 760 log_zs() (thermo.phases.Phase method), 845
Livermorium_atom_flow() logPs (thermo.equilibrium.EquilibriumState property),
(thermo.equilibrium.EquilibriumState method), 550
478 logPs (thermo.phases.Phase property), 845
Livermorium_atom_flow() (thermo.phases.Phase low_omega_constants (thermo.eos.PR78 attribute),
method), 760 213
Livermorium_atom_fraction() LUFIP (in module thermo.unifac), 1029
(thermo.equilibrium.EquilibriumState method), LUFMG (in module thermo.unifac), 1029
478 LUFSG (in module thermo.unifac), 1029
Livermorium_atom_fraction() Lutetium_atom_count_flow()
(thermo.phases.Phase method), 761 (thermo.equilibrium.EquilibriumState method),
Livermorium_atom_mass_flow() 478
(thermo.equilibrium.EquilibriumState method), Lutetium_atom_count_flow() (thermo.phases.Phase
478 method), 761
Livermorium_atom_mass_flow() Lutetium_atom_flow()
(thermo.phases.Phase method), 761 (thermo.equilibrium.EquilibriumState method),
Livermorium_atom_mass_fraction() 478
(thermo.equilibrium.EquilibriumState method), Lutetium_atom_flow() (thermo.phases.Phase
478 method), 761
Livermorium_atom_mass_fraction() Lutetium_atom_fraction()

Index 1257
thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), Manganese_atom_flow()

478 (thermo.equilibrium.EquilibriumState method),
Lutetium_atom_fraction() (thermo.phases.Phase 479
method), 761 Manganese_atom_flow() (thermo.phases.Phase
Lutetium_atom_mass_flow() method), 762
(thermo.equilibrium.EquilibriumState method), Manganese_atom_fraction()
478 (thermo.equilibrium.EquilibriumState method),
Lutetium_atom_mass_flow() (thermo.phases.Phase 479
method), 761 Manganese_atom_fraction() (thermo.phases.Phase
Lutetium_atom_mass_fraction() method), 762
(thermo.equilibrium.EquilibriumState method), Manganese_atom_mass_flow()
478 (thermo.equilibrium.EquilibriumState method),
Lutetium_atom_mass_fraction() 479
(thermo.phases.Phase method), 761 Manganese_atom_mass_flow() (thermo.phases.Phase
method), 762
M Manganese_atom_mass_fraction()
m (thermo.phases.Phase property), 845 (thermo.equilibrium.EquilibriumState method),
m (thermo.stream.StreamArgs property), 980 479
m() (thermo.equilibrium.EquilibriumState method), 550 Manganese_atom_mass_fraction()
m_calc (thermo.equilibrium.EquilibriumState property), (thermo.phases.Phase method), 762
550 mass_fractions (thermo.chemical.Chemical property),
m_calc (thermo.phases.Phase property), 845 109
m_calc (thermo.stream.StreamArgs property), 980 mass_fractions (thermo.mixture.Mixture property),
Magnesium_atom_count_flow() 671
(thermo.equilibrium.EquilibriumState method), mass_fractionss (thermo.mixture.Mixture property),
478 672
Magnesium_atom_count_flow() Mathias_1983_a_alpha (class in
(thermo.phases.Phase method), 761 thermo.eos_alpha_functions), 389
Magnesium_atom_flow() Mathias_1983_alpha_pure() (in module
(thermo.equilibrium.EquilibriumState method), thermo.eos_alpha_functions), 401
478 Mathias_Copeman_a_alpha (class in
Magnesium_atom_flow() (thermo.phases.Phase thermo.eos_alpha_functions), 389
method), 761 Mathias_Copeman_poly_a_alpha (class in
Magnesium_atom_fraction() thermo.eos_alpha_functions), 390
(thermo.equilibrium.EquilibriumState method), Mathias_Copeman_untruncated_a_alpha (class in
478 thermo.eos_alpha_functions), 390
Magnesium_atom_fraction() (thermo.phases.Phase Mathias_Copeman_untruncated_alpha_pure() (in
method), 761 module thermo.eos_alpha_functions), 401
Magnesium_atom_mass_flow() max_liquid_phases (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), attribute), 550
479 mechanical_critical_point()
Magnesium_atom_mass_flow() (thermo.phases.Phase (thermo.eos_mix.GCEOSMIX method), 292
method), 761 medium (thermo.stream.EnergyStream attribute), 912
Magnesium_atom_mass_fraction() Meitnerium_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
479 479
Magnesium_atom_mass_fraction() Meitnerium_atom_count_flow()
(thermo.phases.Phase method), 762 (thermo.phases.Phase method), 762
Magomedov_mix() (in module thermo.electrochem), 139 Meitnerium_atom_flow()
Manganese_atom_count_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 479
479 Meitnerium_atom_flow() (thermo.phases.Phase
Manganese_atom_count_flow() method), 762
(thermo.phases.Phase method), 762 Meitnerium_atom_fraction()

1258 Index
 thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),

479 479
Meitnerium_atom_fraction() (thermo.phases.Phase Mercury_atom_fraction() (thermo.phases.Phase
method), 762 method), 762
Meitnerium_atom_mass_flow() Mercury_atom_mass_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
479 479
Meitnerium_atom_mass_flow() Mercury_atom_mass_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 762 method), 762
Meitnerium_atom_mass_fraction() Mercury_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
479 480
Meitnerium_atom_mass_fraction() Mercury_atom_mass_fraction()
(thermo.phases.Phase method), 762 (thermo.phases.Phase method), 762
Melhem_a_alpha (class in thermo.eos_alpha_functions), methane_molar_weight()
391 (thermo.equilibrium.EquilibriumState method),
Melhem_alpha_pure() (in module 550
thermo.eos_alpha_functions), 401 methane_molar_weight() (thermo.phases.Phase
Mendelevium_atom_count_flow() method), 845
(thermo.equilibrium.EquilibriumState method), methane_partial_pressure()
479 (thermo.equilibrium.EquilibriumState method),
Mendelevium_atom_count_flow() 550
(thermo.phases.Phase method), 762 methane_partial_pressure() (thermo.phases.Phase
Mendelevium_atom_flow() method), 846
(thermo.equilibrium.EquilibriumState method), method (thermo.utils.MixtureProperty property), 1058
479 method (thermo.utils.TDependentProperty property),
Mendelevium_atom_flow() (thermo.phases.Phase 1044
method), 762 method (thermo.utils.TPDependentProperty property),
Mendelevium_atom_fraction() 1052
(thermo.equilibrium.EquilibriumState method), method_P (thermo.utils.TPDependentProperty prop-
479 erty), 1052
Mendelevium_atom_fraction() mix_kwargs_to_pure (thermo.eos_mix.GCEOSMIX at-
(thermo.phases.Phase method), 762 tribute), 293
Mendelevium_atom_mass_flow() Mixture (class in thermo.mixture), 638
(thermo.equilibrium.EquilibriumState method), mixture_property() (thermo.utils.MixtureProperty
479 method), 1058
Mendelevium_atom_mass_flow() MixtureProperty (class in thermo.utils), 1055
(thermo.phases.Phase method), 762 model_hash() (thermo.activity.GibbsExcess method),
Mendelevium_atom_mass_fraction() 58
(thermo.equilibrium.EquilibriumState method), model_hash() (thermo.eos.GCEOS method), 194
479 model_hash() (thermo.phases.Phase method), 846
Mendelevium_atom_mass_fraction() model_id (thermo.unifac.UNIFAC property), 1017
(thermo.phases.Phase method), 762 module
Mercury_atom_count_flow() thermo.activity, 51
(thermo.equilibrium.EquilibriumState method), thermo.bulk, 62
479 thermo.chemical, 76
Mercury_atom_count_flow() (thermo.phases.Phase thermo.chemical_package, 115
method), 762 thermo.datasheet, 129
Mercury_atom_flow() thermo.electrochem, 130
(thermo.equilibrium.EquilibriumState method), thermo.eos, 151
479 thermo.eos_alpha_functions, 375
Mercury_atom_flow() (thermo.phases.Phase method), thermo.eos_mix, 256
762 thermo.eos_mix_methods, 357
Mercury_atom_fraction() thermo.eos_volume, 362

Index 1259
thermo Documentation, Release 0.2.24

thermo.equilibrium, 402 Molybdenum_atom_mass_flow()

thermo.flash, 559 (thermo.phases.Phase method), 763
thermo.functional_groups, 572 Molybdenum_atom_mass_fraction()
thermo.group_contribution.fedors, 1126 (thermo.equilibrium.EquilibriumState method),
thermo.group_contribution.joback, 1115 480
thermo.group_contribution.wilson_jasperson,Molybdenum_atom_mass_fraction()
1127 (thermo.phases.Phase method), 763
thermo.heat_capacity, 605 more_stable_phase (thermo.eos.GCEOS property),
thermo.interaction_parameters, 623 194
thermo.interface, 618 Moscovium_atom_count_flow()
thermo.law, 627 (thermo.equilibrium.EquilibriumState method),
thermo.mixture, 638 480
thermo.nrtl, 629 Moscovium_atom_count_flow()
thermo.permittivity, 680 (thermo.phases.Phase method), 763
thermo.phase_change, 890 Moscovium_atom_flow()
thermo.phase_identification, 895 (thermo.equilibrium.EquilibriumState method),
thermo.phases, 682 480
thermo.property_package, 895 Moscovium_atom_flow() (thermo.phases.Phase
thermo.regular_solution, 907 method), 763
thermo.stream, 912 Moscovium_atom_fraction()
thermo.thermal_conductivity, 981 (thermo.equilibrium.EquilibriumState method),
thermo.unifac, 994 480
thermo.uniquac, 1105 Moscovium_atom_fraction() (thermo.phases.Phase
thermo.utils, 1032 method), 763
thermo.vapor_pressure, 1062 Moscovium_atom_mass_flow()
thermo.viscosity, 1067 (thermo.equilibrium.EquilibriumState method),
thermo.volume, 1079 480
thermo.wilson, 1094 Moscovium_atom_mass_flow() (thermo.phases.Phase
molar_water_content() (thermo.phases.Phase method), 763
method), 846 Moscovium_atom_mass_fraction()
mole_balance() (in module thermo.stream), 981 (thermo.equilibrium.EquilibriumState method),
molecular_diameters 480
(thermo.equilibrium.EquilibriumState prop- Moscovium_atom_mass_fraction()
erty), 550 (thermo.phases.Phase method), 763
molecular_diameters (thermo.phases.Phase prop- mpmath_volume_ratios (thermo.eos.GCEOS prop-
erty), 846 erty), 195
Molybdenum_atom_count_flow() mpmath_volumes (thermo.eos.GCEOS property), 195
(thermo.equilibrium.EquilibriumState method), mpmath_volumes_float (thermo.eos.GCEOS prop-
480 erty), 195
Molybdenum_atom_count_flow() ms (thermo.phases.Phase property), 846
(thermo.phases.Phase method), 762 ms (thermo.stream.StreamArgs property), 980
Molybdenum_atom_flow() ms() (thermo.equilibrium.EquilibriumState method), 551
(thermo.equilibrium.EquilibriumState method), ms_calc (thermo.equilibrium.EquilibriumState prop-
480 erty), 551
Molybdenum_atom_flow() (thermo.phases.Phase ms_calc (thermo.phases.Phase property), 846
method), 763 ms_calc (thermo.stream.StreamArgs property), 980
Molybdenum_atom_fraction() MSRKMIXTranslated (class in thermo.eos_mix), 340
(thermo.equilibrium.EquilibriumState method), MSRKTranslated (class in thermo.eos), 239
480 mu (thermo.chemical.Chemical property), 109
Molybdenum_atom_fraction() (thermo.phases.Phase mu (thermo.mixture.Mixture property), 672
method), 763 mu() (thermo.bulk.Bulk method), 71
Molybdenum_atom_mass_flow() mu() (thermo.equilibrium.EquilibriumState method), 551
(thermo.equilibrium.EquilibriumState method), mu() (thermo.phases.DryAirLemmon method), 889
480 mu() (thermo.phases.IAPWS95 method), 888

1260 Index
 thermo Documentation, Release 0.2.24

mu() (thermo.phases.Phase method), 846 name (thermo.interface.SurfaceTension attribute), 620

MU_LL_METHODS (in module thermo.bulk), 75 name (thermo.interface.SurfaceTensionMixture attribute),
MU_VL_METHODS (in module thermo.bulk), 75 622
mug (thermo.chemical.Chemical property), 110 name (thermo.permittivity.PermittivityLiquid attribute),
mug (thermo.mixture.Mixture property), 672 682
mugs (thermo.mixture.Mixture property), 672 name (thermo.phase_change.EnthalpySublimation
mugs() (thermo.equilibrium.EquilibriumState method), attribute), 894
551 name (thermo.phase_change.EnthalpyVaporization
mugs() (thermo.phases.Phase method), 846 attribute), 892
mul (thermo.chemical.Chemical property), 110 name (thermo.thermal_conductivity.ThermalConductivityGas
mul (thermo.mixture.Mixture property), 672 attribute), 988
mul() (thermo.group_contribution.joback.Joback name (thermo.thermal_conductivity.ThermalConductivityGasMixture
method), 1123 attribute), 993
mul_coeffs() (thermo.group_contribution.joback.Joback name (thermo.thermal_conductivity.ThermalConductivityLiquid
static method), 1124 attribute), 984
muls (thermo.mixture.Mixture property), 673 name (thermo.thermal_conductivity.ThermalConductivityLiquidMixture
muls() (thermo.equilibrium.EquilibriumState method), attribute), 991
551 name (thermo.utils.MixtureProperty attribute), 1058
muls() (thermo.phases.Phase method), 846 name (thermo.utils.TDependentProperty attribute), 1044
multicomponent (thermo.eos.GCEOS attribute), 195 name (thermo.utils.TPDependentProperty attribute),
multicomponent (thermo.eos_mix.GCEOSMIX at- 1052
tribute), 293 name (thermo.vapor_pressure.SublimationPressure at-
MW (thermo.stream.StreamArgs property), 979 tribute), 1066
MW() (thermo.bulk.Bulk method), 66 name (thermo.vapor_pressure.VaporPressure attribute),
MW() (thermo.equilibrium.EquilibriumState method), 478 1064
MW() (thermo.phases.Phase method), 761 name (thermo.viscosity.ViscosityGas attribute), 1073
MW_inv() (thermo.phases.Phase method), 761 name (thermo.viscosity.ViscosityGasMixture attribute),
MWs (thermo.equilibrium.EquilibriumState property), 478 1078
MWs (thermo.phases.Phase property), 761 name (thermo.viscosity.ViscosityLiquid attribute), 1070
name (thermo.viscosity.ViscosityLiquidMixture attribute),
N 1076
N (thermo.activity.GibbsExcess attribute), 53 name (thermo.volume.VolumeGas attribute), 1085
N (thermo.eos.GCEOS attribute), 165 name (thermo.volume.VolumeGasMixture attribute), 1091
N (thermo.equilibrium.EquilibriumState attribute), 480 name (thermo.volume.VolumeLiquid attribute), 1082
n (thermo.phases.Phase property), 847 name (thermo.volume.VolumeLiquidMixture attribute),
N (thermo.stream.EquilibriumStream attribute), 962 1090
n (thermo.stream.StreamArgs property), 980 name (thermo.volume.VolumeSolid attribute), 1088
n() (thermo.equilibrium.EquilibriumState method), 551 name (thermo.volume.VolumeSolidMixture attribute),
n_calc (thermo.equilibrium.EquilibriumState property), 1093
551 names (thermo.equilibrium.EquilibriumState property),
n_calc (thermo.phases.Phase property), 847 551
n_calc (thermo.stream.StreamArgs property), 980 names (thermo.phases.Phase property), 847
name (thermo.heat_capacity.HeatCapacityGas attribute), Neodymium_atom_count_flow()
610 (thermo.equilibrium.EquilibriumState method),
name (thermo.heat_capacity.HeatCapacityGasMixture 480
attribute), 616 Neodymium_atom_count_flow()
name (thermo.heat_capacity.HeatCapacityLiquid at- (thermo.phases.Phase method), 763
tribute), 608 Neodymium_atom_flow()
name (thermo.heat_capacity.HeatCapacityLiquidMixture (thermo.equilibrium.EquilibriumState method),
attribute), 614 480
name (thermo.heat_capacity.HeatCapacitySolid at- Neodymium_atom_flow() (thermo.phases.Phase
tribute), 612 method), 763
name (thermo.heat_capacity.HeatCapacitySolidMixture Neodymium_atom_fraction()
attribute), 617 (thermo.equilibrium.EquilibriumState method),

Index 1261
thermo Documentation, Release 0.2.24

480 Neptunium_atom_mass_flow() (thermo.phases.Phase

Neodymium_atom_fraction() (thermo.phases.Phase method), 764
method), 763 Neptunium_atom_mass_fraction()
Neodymium_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 481
480 Neptunium_atom_mass_fraction()
Neodymium_atom_mass_flow() (thermo.phases.Phase (thermo.phases.Phase method), 764
method), 763 Nickel_atom_count_flow()
Neodymium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 481
480 Nickel_atom_count_flow() (thermo.phases.Phase
Neodymium_atom_mass_fraction() method), 764
(thermo.phases.Phase method), 763 Nickel_atom_flow() (thermo.equilibrium.EquilibriumState
Neon_atom_count_flow() method), 481
(thermo.equilibrium.EquilibriumState method), Nickel_atom_flow() (thermo.phases.Phase method),
480 764
Neon_atom_count_flow() (thermo.phases.Phase Nickel_atom_fraction()
method), 763 (thermo.equilibrium.EquilibriumState method),
Neon_atom_flow() (thermo.equilibrium.EquilibriumState 481
method), 480 Nickel_atom_fraction() (thermo.phases.Phase
Neon_atom_flow() (thermo.phases.Phase method), 763 method), 764
Neon_atom_fraction() Nickel_atom_mass_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
480 481
Neon_atom_fraction() (thermo.phases.Phase Nickel_atom_mass_flow() (thermo.phases.Phase
method), 763 method), 764
Neon_atom_mass_flow() Nickel_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
480 481
Neon_atom_mass_flow() (thermo.phases.Phase Nickel_atom_mass_fraction()
method), 763 (thermo.phases.Phase method), 764
Neon_atom_mass_fraction() NICOLA (in module thermo.thermal_conductivity), 985
(thermo.equilibrium.EquilibriumState method), NICOLA_ORIGINAL (in module
480 thermo.thermal_conductivity), 985
Neon_atom_mass_fraction() (thermo.phases.Phase Nihonium_atom_count_flow()
method), 763 (thermo.equilibrium.EquilibriumState method),
Neptunium_atom_count_flow() 481
(thermo.equilibrium.EquilibriumState method), Nihonium_atom_count_flow() (thermo.phases.Phase
481 method), 764
Neptunium_atom_count_flow() Nihonium_atom_flow()
(thermo.phases.Phase method), 763 (thermo.equilibrium.EquilibriumState method),
Neptunium_atom_flow() 481
(thermo.equilibrium.EquilibriumState method), Nihonium_atom_flow() (thermo.phases.Phase
481 method), 764
Neptunium_atom_flow() (thermo.phases.Phase Nihonium_atom_fraction()
method), 763 (thermo.equilibrium.EquilibriumState method),
Neptunium_atom_fraction() 481
(thermo.equilibrium.EquilibriumState method), Nihonium_atom_fraction() (thermo.phases.Phase
481 method), 764
Neptunium_atom_fraction() (thermo.phases.Phase Nihonium_atom_mass_flow()
method), 764 (thermo.equilibrium.EquilibriumState method),
Neptunium_atom_mass_flow() 481
(thermo.equilibrium.EquilibriumState method), Nihonium_atom_mass_flow() (thermo.phases.Phase
481 method), 764

1262 Index
 thermo Documentation, Release 0.2.24

Nihonium_atom_mass_fraction() Nitrogen_atom_mass_flow() (thermo.phases.Phase

(thermo.equilibrium.EquilibriumState method), method), 765
481 Nitrogen_atom_mass_fraction()
Nihonium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 764 482
Niobium_atom_count_flow() Nitrogen_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 765
481 nitrogen_molar_weight()
Niobium_atom_count_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 764 552
Niobium_atom_flow() nitrogen_molar_weight() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 847
481 nitrogen_partial_pressure()
Niobium_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
764 552
Niobium_atom_fraction() nitrogen_partial_pressure()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 847
481 Nobelium_atom_count_flow()
Niobium_atom_fraction() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 764 482
Niobium_atom_mass_flow() Nobelium_atom_count_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 765
481 Nobelium_atom_flow()
Niobium_atom_mass_flow() (thermo.phases.Phase (thermo.equilibrium.EquilibriumState method),
method), 764 482
Niobium_atom_mass_fraction() Nobelium_atom_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 765
481 Nobelium_atom_fraction()
Niobium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 764 482
NISTKTUFIP (in module thermo.unifac), 1028 Nobelium_atom_fraction() (thermo.phases.Phase
NISTKTUFMG (in module thermo.unifac), 1028 method), 765
NISTKTUFSG (in module thermo.unifac), 1028 Nobelium_atom_mass_flow()
NISTUFIP (in module thermo.unifac), 1027 (thermo.equilibrium.EquilibriumState method),
NISTUFMG (in module thermo.unifac), 1026 482
NISTUFSG (in module thermo.unifac), 1026 Nobelium_atom_mass_flow() (thermo.phases.Phase
Nitrogen_atom_count_flow() method), 765
(thermo.equilibrium.EquilibriumState method), Nobelium_atom_mass_fraction()
481 (thermo.equilibrium.EquilibriumState method),
Nitrogen_atom_count_flow() (thermo.phases.Phase 482
method), 764 Nobelium_atom_mass_fraction()
Nitrogen_atom_flow() (thermo.phases.Phase method), 765
(thermo.equilibrium.EquilibriumState method), non_pressure_spec_specified
482 (thermo.stream.EquilibriumStream property),
Nitrogen_atom_flow() (thermo.phases.Phase 964
method), 764 non_pressure_spec_specified
Nitrogen_atom_fraction() (thermo.stream.Stream property), 976
(thermo.equilibrium.EquilibriumState method), non_pressure_spec_specified
482 (thermo.stream.StreamArgs property), 980
Nitrogen_atom_fraction() (thermo.phases.Phase nonstate_constants (thermo.eos.GCEOS attribute),
method), 764 196
Nitrogen_atom_mass_flow() nonstate_constants (thermo.eos_mix.GCEOSMIX at-
(thermo.equilibrium.EquilibriumState method), tribute), 293
482 NRTL (class in thermo.nrtl), 630

Index 1263
thermo Documentation, Release 0.2.24

NRTL_gammas() (in module thermo.nrtl), 636 omegas (thermo.phases.Phase property), 847

NRTL_gammas_binaries() (in module thermo.nrtl), 637 Osmium_atom_count_flow()
ns (thermo.phases.Phase property), 847 (thermo.equilibrium.EquilibriumState method),
ns (thermo.stream.StreamArgs property), 980 482
ns() (thermo.equilibrium.EquilibriumState method), 552 Osmium_atom_count_flow() (thermo.phases.Phase
ns_calc (thermo.equilibrium.EquilibriumState prop- method), 765
erty), 552 Osmium_atom_flow() (thermo.equilibrium.EquilibriumState
ns_calc (thermo.phases.Phase property), 847 method), 482
ns_calc (thermo.stream.StreamArgs property), 980 Osmium_atom_flow() (thermo.phases.Phase method),
nu (thermo.chemical.Chemical property), 110 765
nu (thermo.mixture.Mixture property), 673 Osmium_atom_fraction()
nu() (thermo.equilibrium.EquilibriumState method), 552 (thermo.equilibrium.EquilibriumState method),
nu() (thermo.phases.Phase method), 847 482
nug (thermo.chemical.Chemical property), 110 Osmium_atom_fraction() (thermo.phases.Phase
nug (thermo.mixture.Mixture property), 673 method), 765
nugs (thermo.mixture.Mixture property), 673 Osmium_atom_mass_flow()
nul (thermo.chemical.Chemical property), 111 (thermo.equilibrium.EquilibriumState method),
nul (thermo.mixture.Mixture property), 674 482
nuls (thermo.mixture.Mixture property), 674 Osmium_atom_mass_flow() (thermo.phases.Phase
method), 765
O Osmium_atom_mass_fraction()
obj_references (thermo.phases.Phase attribute), 847 (thermo.equilibrium.EquilibriumState method),
ODPs (thermo.equilibrium.EquilibriumState property), 482
482 Osmium_atom_mass_fraction()
ODPs (thermo.phases.Phase property), 765 (thermo.phases.Phase method), 765
Oganesson_atom_count_flow() Oxygen_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
482 483
Oganesson_atom_count_flow() Oxygen_atom_count_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 765 method), 765
Oganesson_atom_flow() Oxygen_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 483
482 Oxygen_atom_flow() (thermo.phases.Phase method),
Oganesson_atom_flow() (thermo.phases.Phase 765
method), 765 Oxygen_atom_fraction()
Oganesson_atom_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 483
482 Oxygen_atom_fraction() (thermo.phases.Phase
Oganesson_atom_fraction() (thermo.phases.Phase method), 766
method), 765 Oxygen_atom_mass_flow()
Oganesson_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 483
482 Oxygen_atom_mass_flow() (thermo.phases.Phase
Oganesson_atom_mass_flow() (thermo.phases.Phase method), 766
method), 765 Oxygen_atom_mass_fraction()
Oganesson_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 483
482 Oxygen_atom_mass_fraction()
Oganesson_atom_mass_fraction() (thermo.phases.Phase method), 766
(thermo.phases.Phase method), 765 oxygen_molar_weight()
omega (thermo.eos.RK attribute), 247 (thermo.equilibrium.EquilibriumState method),
omega (thermo.eos.VDW attribute), 244 552
omegas (thermo.equilibrium.EquilibriumState property), oxygen_molar_weight() (thermo.phases.Phase
552 method), 847

1264 Index
 thermo Documentation, Release 0.2.24

oxygen_partial_pressure() Palladium_atom_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
552 483
oxygen_partial_pressure() (thermo.phases.Phase Palladium_atom_fraction() (thermo.phases.Phase
method), 847 method), 766
Palladium_atom_mass_flow()
P (thermo.equilibrium.EquilibriumState method),
P (thermo.equilibrium.EquilibriumState attribute), 483 483
P (thermo.stream.EquilibriumStream attribute), 962 Palladium_atom_mass_flow() (thermo.phases.Phase
P (thermo.stream.StreamArgs property), 979 method), 767
P_calc (thermo.equilibrium.EquilibriumState property), Palladium_atom_mass_fraction()
483 (thermo.equilibrium.EquilibriumState method),
P_calc (thermo.phases.Phase property), 766 483
P_calc (thermo.stream.StreamArgs property), 979 Palladium_atom_mass_fraction()
P_default (thermo.mixture.Mixture attribute), 656 (thermo.phases.Phase method), 767
P_discriminant_zero_g() (thermo.eos.GCEOS Parachor (thermo.chemical.Chemical property), 92
method), 167 Parachor (thermo.mixture.Mixture property), 656
P_discriminant_zero_l() (thermo.eos.GCEOS Parachors (thermo.equilibrium.EquilibriumState prop-
method), 167 erty), 483
P_discriminant_zeros() (thermo.eos.GCEOS Parachors (thermo.mixture.Mixture property), 656
method), 168 Parachors (thermo.phases.Phase property), 767
P_discriminant_zeros_analytical() partial_pressures()
(thermo.eos.GCEOS static method), 168 (thermo.equilibrium.EquilibriumState method),
P_discriminant_zeros_analytical() 552
(thermo.eos.VDW static method), 242 partial_pressures() (thermo.phases.Phase method),
P_max_at_V() (thermo.eos.GCEOS method), 169 848
P_max_at_V() (thermo.eos.PR method), 208 partial_property() (thermo.utils.MixtureProperty
P_max_at_V() (thermo.eos.SRK method), 229 method), 1058
P_max_at_V() (thermo.phases.Phase method), 766 Pbubble (thermo.mixture.Mixture property), 657
P_MAX_FIXED (thermo.phases.Phase attribute), 766 Pc() (thermo.group_contribution.joback.Joback static
P_MIN_FIXED (thermo.phases.Phase attribute), 766 method), 1121
P_PIP_transition() (thermo.eos.GCEOS method), Pcs (thermo.equilibrium.EquilibriumState property), 483
166 Pcs (thermo.phases.Phase property), 767
P_REF_IG (thermo.equilibrium.EquilibriumState at- Pdew (thermo.mixture.Mixture property), 657
tribute), 483 Peclet_heat() (thermo.chemical.Chemical method), 93
P_REF_IG (thermo.phases.Phase attribute), 766 Peclet_heat() (thermo.mixture.Mixture method), 657
P_REF_IG_INV (thermo.equilibrium.EquilibriumState at- permittivites (thermo.mixture.Mixture property), 674
tribute), 483 permittivity (thermo.chemical.Chemical property),
P_REF_IG_INV (thermo.phases.Phase attribute), 766 111
P_transitions() (thermo.phases.Phase method), 766 permittivity_methods (in module
P_zero_g_cheb_limits (thermo.eos.GCEOS at- thermo.permittivity), 682
tribute), 169 PermittivityLiquid (class in thermo.permittivity),
P_zero_l_cheb_limits (thermo.eos.GCEOS at- 681
tribute), 169 PermittivityLiquids
Palladium_atom_count_flow() (thermo.equilibrium.EquilibriumState prop-
(thermo.equilibrium.EquilibriumState method), erty), 484
483 Phase (class in thermo.phases), 683
Palladium_atom_count_flow() phase (thermo.equilibrium.EquilibriumState property),
(thermo.phases.Phase method), 766 552
Palladium_atom_flow() phase (thermo.mixture.Mixture attribute), 674
(thermo.equilibrium.EquilibriumState method), phase_count (thermo.equilibrium.EquilibriumState at-
483 tribute), 553
Palladium_atom_flow() (thermo.phases.Phase phase_count (thermo.stream.EquilibriumStream at-
method), 766 tribute), 964

Index 1265
thermo Documentation, Release 0.2.24

phase_STPs (thermo.equilibrium.EquilibriumState prop- Platinum_atom_flow() (thermo.phases.Phase

erty), 553 method), 767
phase_STPs (thermo.phases.Phase property), 848 Platinum_atom_fraction()
phases (thermo.equilibrium.EquilibriumState attribute), (thermo.equilibrium.EquilibriumState method),
553 484
phases (thermo.stream.EquilibriumStream attribute), Platinum_atom_fraction() (thermo.phases.Phase
964 method), 767
phi() (thermo.phases.Phase method), 848 Platinum_atom_mass_flow()
phi_g (thermo.eos.GCEOS property), 196 (thermo.equilibrium.EquilibriumState method),
phi_l (thermo.eos.GCEOS property), 196 484
phi_sat() (thermo.eos.GCEOS method), 196 Platinum_atom_mass_flow() (thermo.phases.Phase
phis() (thermo.equilibrium.EquilibriumState method), method), 767
553 Platinum_atom_mass_fraction()
phis() (thermo.phases.IdealGas method), 861 (thermo.equilibrium.EquilibriumState method),
phis() (thermo.phases.Phase method), 848 484
phis() (thermo.uniquac.UNIQUAC method), 1111 Platinum_atom_mass_fraction()
phis_sat() (thermo.phases.GibbsExcessLiquid (thermo.phases.Phase method), 767
method), 885 plot_isobar() (thermo.utils.MixtureProperty method),
Phosphorus_atom_count_flow() 1059
(thermo.equilibrium.EquilibriumState method), plot_isobar() (thermo.utils.TPDependentProperty
484 method), 1053
Phosphorus_atom_count_flow() plot_isotherm() (thermo.utils.MixtureProperty
(thermo.phases.Phase method), 767 method), 1059
Phosphorus_atom_flow() plot_isotherm() (thermo.utils.TPDependentProperty
(thermo.equilibrium.EquilibriumState method), method), 1053
484 plot_property() (thermo.utils.MixtureProperty
Phosphorus_atom_flow() (thermo.phases.Phase method), 1060
method), 767 plot_PT() (thermo.flash.Flash method), 569
Phosphorus_atom_fraction() plot_Pxy() (thermo.flash.Flash method), 570
(thermo.equilibrium.EquilibriumState method), plot_T_dependent_property()
484 (thermo.utils.TDependentProperty method),
Phosphorus_atom_fraction() (thermo.phases.Phase 1044
method), 767 plot_ternary() (thermo.flash.Flash method), 571
Phosphorus_atom_mass_flow() plot_TP() (thermo.flash.Flash method), 570
(thermo.equilibrium.EquilibriumState method), plot_TP_dependent_property()
484 (thermo.utils.TPDependentProperty method),
Phosphorus_atom_mass_flow() 1052
(thermo.phases.Phase method), 767 plot_Txy() (thermo.flash.Flash method), 571
Phosphorus_atom_mass_fraction() plot_xy() (thermo.flash.Flash method), 571
(thermo.equilibrium.EquilibriumState method), Plutonium_atom_count_flow()
484 (thermo.equilibrium.EquilibriumState method),
Phosphorus_atom_mass_fraction() 484
(thermo.phases.Phase method), 767 Plutonium_atom_count_flow()
PIP() (thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 767
483 Plutonium_atom_flow()
PIP() (thermo.phases.Phase method), 766 (thermo.equilibrium.EquilibriumState method),
Platinum_atom_count_flow() 484
(thermo.equilibrium.EquilibriumState method), Plutonium_atom_flow() (thermo.phases.Phase
484 method), 767
Platinum_atom_count_flow() (thermo.phases.Phase Plutonium_atom_fraction()
method), 767 (thermo.equilibrium.EquilibriumState method),
Platinum_atom_flow() 484
(thermo.equilibrium.EquilibriumState method), Plutonium_atom_fraction() (thermo.phases.Phase
484 method), 767

1266 Index
 thermo Documentation, Release 0.2.24

Plutonium_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),

(thermo.equilibrium.EquilibriumState method), 485
484 Potassium_atom_flow() (thermo.phases.Phase
Plutonium_atom_mass_flow() (thermo.phases.Phase method), 768
method), 767 Potassium_atom_fraction()
Plutonium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 485
484 Potassium_atom_fraction() (thermo.phases.Phase
Plutonium_atom_mass_fraction() method), 768
(thermo.phases.Phase method), 767 Potassium_atom_mass_flow()
Pmc() (thermo.bulk.Bulk method), 66 (thermo.equilibrium.EquilibriumState method),
Pmc() (thermo.equilibrium.EquilibriumState method), 485
484 Potassium_atom_mass_flow() (thermo.phases.Phase
Pmc() (thermo.phases.Phase method), 768 method), 768
pointer_reference_dicts (thermo.phases.Phase at- Potassium_atom_mass_fraction()
tribute), 848 (thermo.equilibrium.EquilibriumState method),
pointer_references (thermo.phases.Phase attribute), 485
848 Potassium_atom_mass_fraction()
Polonium_atom_count_flow() (thermo.phases.Phase method), 768
(thermo.equilibrium.EquilibriumState method), Poynting (thermo.chemical.Chemical property), 93
484 Poyntings() (thermo.phases.GibbsExcessLiquid
Polonium_atom_count_flow() (thermo.phases.Phase method), 883
method), 768 PR (class in thermo.eos), 206
Polonium_atom_flow() Pr (thermo.chemical.Chemical property), 93
(thermo.equilibrium.EquilibriumState method), Pr (thermo.mixture.Mixture property), 657
484 PR78 (class in thermo.eos), 212
Polonium_atom_flow() (thermo.phases.Phase PR78MIX (class in thermo.eos_mix), 308
method), 768 PR_a_alpha_and_derivatives_vectorized() (in
Polonium_atom_fraction() module thermo.eos_alpha_functions), 378
(thermo.equilibrium.EquilibriumState method), PR_a_alphas_vectorized() (in module
485 thermo.eos_alpha_functions), 375
Polonium_atom_fraction() (thermo.phases.Phase Prandtl() (thermo.equilibrium.EquilibriumState
method), 768 method), 485
Polonium_atom_mass_flow() Prandtl() (thermo.phases.Phase method), 768
(thermo.equilibrium.EquilibriumState method), Praseodymium_atom_count_flow()
485 (thermo.equilibrium.EquilibriumState method),
Polonium_atom_mass_flow() (thermo.phases.Phase 485
method), 768 Praseodymium_atom_count_flow()
Polonium_atom_mass_fraction() (thermo.phases.Phase method), 768
(thermo.equilibrium.EquilibriumState method), Praseodymium_atom_flow()
485 (thermo.equilibrium.EquilibriumState method),
Polonium_atom_mass_fraction() 485
(thermo.phases.Phase method), 768 Praseodymium_atom_flow() (thermo.phases.Phase
Poly_a_alpha (class in thermo.eos_alpha_functions), method), 768
391 Praseodymium_atom_fraction()
polynomial_from_method() (thermo.equilibrium.EquilibriumState method),
(thermo.utils.TDependentProperty method), 485
1044 Praseodymium_atom_fraction()
Potassium_atom_count_flow() (thermo.phases.Phase method), 768
(thermo.equilibrium.EquilibriumState method), Praseodymium_atom_mass_flow()
485 (thermo.equilibrium.EquilibriumState method),
Potassium_atom_count_flow() 485
(thermo.phases.Phase method), 768 Praseodymium_atom_mass_flow()
Potassium_atom_flow() (thermo.phases.Phase method), 768

Index 1267
thermo Documentation, Release 0.2.24

Praseodymium_atom_mass_fraction() property_max (thermo.heat_capacity.HeatCapacityLiquid

(thermo.equilibrium.EquilibriumState method), attribute), 608
485 property_max (thermo.heat_capacity.HeatCapacityLiquidMixture
Praseodymium_atom_mass_fraction() attribute), 614
(thermo.phases.Phase method), 768 property_max (thermo.heat_capacity.HeatCapacitySolid
Prg (thermo.chemical.Chemical property), 94 attribute), 612
Prg (thermo.mixture.Mixture property), 657 property_max (thermo.heat_capacity.HeatCapacitySolidMixture
Prgs (thermo.mixture.Mixture property), 657 attribute), 617
Prl (thermo.chemical.Chemical property), 94 property_max (thermo.interface.SurfaceTension at-
Prl (thermo.mixture.Mixture property), 658 tribute), 620
Prls (thermo.mixture.Mixture property), 658 property_max (thermo.interface.SurfaceTensionMixture
PRMIX (class in thermo.eos_mix), 300 attribute), 622
PRMIXTranslated (class in thermo.eos_mix), 317 property_max (thermo.permittivity.PermittivityLiquid
PRMIXTranslatedConsistent (class in attribute), 682
thermo.eos_mix), 322 property_max (thermo.phase_change.EnthalpySublimation
PRMIXTranslatedPPJP (class in thermo.eos_mix), 324 attribute), 895
Promethium_atom_count_flow() property_max (thermo.phase_change.EnthalpyVaporization
(thermo.equilibrium.EquilibriumState method), attribute), 892
485 property_max (thermo.thermal_conductivity.ThermalConductivityGas
Promethium_atom_count_flow() attribute), 988
(thermo.phases.Phase method), 768 property_max (thermo.thermal_conductivity.ThermalConductivityGasMix
Promethium_atom_flow() attribute), 993
(thermo.equilibrium.EquilibriumState method), property_max (thermo.thermal_conductivity.ThermalConductivityLiquid
485 attribute), 984
Promethium_atom_flow() (thermo.phases.Phase property_max (thermo.thermal_conductivity.ThermalConductivityLiquidM
method), 769 attribute), 991
Promethium_atom_fraction() property_max (thermo.utils.MixtureProperty attribute),
(thermo.equilibrium.EquilibriumState method), 1061
485 property_max (thermo.utils.TDependentProperty
Promethium_atom_fraction() (thermo.phases.Phase attribute), 1045
method), 769 property_max (thermo.utils.TPDependentProperty at-
Promethium_atom_mass_flow() tribute), 1053
(thermo.equilibrium.EquilibriumState method), property_max (thermo.vapor_pressure.SublimationPressure
485 attribute), 1066
Promethium_atom_mass_flow() property_max (thermo.vapor_pressure.VaporPressure
(thermo.phases.Phase method), 769 attribute), 1064
Promethium_atom_mass_fraction() property_max (thermo.viscosity.ViscosityGas attribute),
(thermo.equilibrium.EquilibriumState method), 1073
485 property_max (thermo.viscosity.ViscosityGasMixture
Promethium_atom_mass_fraction() attribute), 1078
(thermo.phases.Phase method), 769 property_max (thermo.viscosity.ViscosityLiquid at-
prop_cached (thermo.utils.MixtureProperty attribute), tribute), 1070
1060 property_max (thermo.viscosity.ViscosityLiquidMixture
properties (thermo.chemical_package.ChemicalConstantsPackage attribute), 1076
attribute), 124 property_max (thermo.volume.VolumeGas attribute),
properties() (thermo.mixture.Mixture method), 674 1086
property_derivative_P() property_max (thermo.volume.VolumeGasMixture at-
(thermo.utils.MixtureProperty method), 1060 tribute), 1092
property_derivative_T() property_max (thermo.volume.VolumeLiquid attribute),
(thermo.utils.MixtureProperty method), 1061 1082
property_max (thermo.heat_capacity.HeatCapacityGas property_max (thermo.volume.VolumeLiquidMixture
attribute), 610 attribute), 1090
property_max (thermo.heat_capacity.HeatCapacityGasMixture
property_max (thermo.volume.VolumeSolid attribute),
attribute), 616 1088

1268 Index
 thermo Documentation, Release 0.2.24

property_max (thermo.volume.VolumeSolidMixture at- property_min (thermo.volume.VolumeLiquid attribute),

tribute), 1093 1082
property_min (thermo.heat_capacity.HeatCapacityGas property_min (thermo.volume.VolumeLiquidMixture
attribute), 610 attribute), 1090
property_min (thermo.heat_capacity.HeatCapacityGasMixture
property_min (thermo.volume.VolumeSolid attribute),
attribute), 616 1088
property_min (thermo.heat_capacity.HeatCapacityLiquid property_min (thermo.volume.VolumeSolidMixture at-
attribute), 608 tribute), 1093
property_min (thermo.heat_capacity.HeatCapacityLiquidMixture
property_package_constants
attribute), 614 (thermo.mixture.Mixture attribute), 674
property_min (thermo.heat_capacity.HeatCapacitySolid PropertyCorrelationsPackage (class in
attribute), 612 thermo.chemical_package), 126
property_min (thermo.heat_capacity.HeatCapacitySolidMixture
Protactinium_atom_count_flow()
attribute), 617 (thermo.equilibrium.EquilibriumState method),
property_min (thermo.interface.SurfaceTension at- 486
tribute), 620 Protactinium_atom_count_flow()
property_min (thermo.interface.SurfaceTensionMixture (thermo.phases.Phase method), 769
attribute), 622 Protactinium_atom_flow()
property_min (thermo.permittivity.PermittivityLiquid (thermo.equilibrium.EquilibriumState method),
attribute), 682 486
property_min (thermo.phase_change.EnthalpySublimationProtactinium_atom_flow() (thermo.phases.Phase
attribute), 895 method), 769
property_min (thermo.phase_change.EnthalpyVaporization Protactinium_atom_fraction()
attribute), 892 (thermo.equilibrium.EquilibriumState method),
property_min (thermo.thermal_conductivity.ThermalConductivityGas 486
attribute), 988 Protactinium_atom_fraction()
property_min (thermo.thermal_conductivity.ThermalConductivityGasMixture
(thermo.phases.Phase method), 769
attribute), 993 Protactinium_atom_mass_flow()
property_min (thermo.thermal_conductivity.ThermalConductivityLiquid
(thermo.equilibrium.EquilibriumState method),
attribute), 984 486
property_min (thermo.thermal_conductivity.ThermalConductivityLiquidMixture
Protactinium_atom_mass_flow()
attribute), 991 (thermo.phases.Phase method), 769
property_min (thermo.utils.MixtureProperty attribute), Protactinium_atom_mass_fraction()
1061 (thermo.equilibrium.EquilibriumState method),
property_min (thermo.utils.TDependentProperty 486
attribute), 1045 Protactinium_atom_mass_fraction()
property_min (thermo.utils.TPDependentProperty at- (thermo.phases.Phase method), 769
tribute), 1053 PRSV (class in thermo.eos), 213
property_min (thermo.vapor_pressure.SublimationPressure PRSV2 (class in thermo.eos), 216
attribute), 1066 PRSV2_a_alpha_and_derivatives_vectorized()
property_min (thermo.vapor_pressure.VaporPressure (in module thermo.eos_alpha_functions), 381
attribute), 1064 PRSV2_a_alphas_vectorized() (in module
property_min (thermo.viscosity.ViscosityGas attribute), thermo.eos_alpha_functions), 377
1074 PRSV2MIX (class in thermo.eos_mix), 312
property_min (thermo.viscosity.ViscosityGasMixture PRSV_a_alpha_and_derivatives_vectorized() (in
attribute), 1078 module thermo.eos_alpha_functions), 380
property_min (thermo.viscosity.ViscosityLiquid at- PRSV_a_alphas_vectorized() (in module
tribute), 1070 thermo.eos_alpha_functions), 376
property_min (thermo.viscosity.ViscosityLiquidMixture PRSVMIX (class in thermo.eos_mix), 310
attribute), 1076 PRTranslated (class in thermo.eos), 223
property_min (thermo.volume.VolumeGas attribute), PRTranslatedConsistent (class in thermo.eos), 225
1086 PRTranslatedPoly (class in thermo.eos), 222
property_min (thermo.volume.VolumeGasMixture at- PRTranslatedPPJP (class in thermo.eos), 227
tribute), 1092 PRTranslatedTwu (class in thermo.eos), 224

Index 1269
thermo Documentation, Release 0.2.24

Psat (thermo.chemical.Chemical property), 94 PubChems (thermo.phases.Phase property), 770

Psat() (thermo.eos.GCEOS method), 169 pure_objs() (thermo.utils.MixtureProperty method),
Psat() (thermo.eos_mix.GCEOSMIX method), 271 1061
Psat_298s (thermo.equilibrium.EquilibriumState prop- pure_reference_types (thermo.phases.Phase at-
erty), 486 tribute), 849
Psat_298s (thermo.phases.Phase property), 769 pure_reference_types (thermo.utils.MixtureProperty
Psat_cheb_range (thermo.eos.GCEOS attribute), 170 attribute), 1061
Psat_errors() (thermo.eos.GCEOS method), 170 pure_references (thermo.phases.Phase attribute), 849
Psats (thermo.mixture.Mixture property), 658 pure_references (thermo.utils.MixtureProperty
Psats() (thermo.equilibrium.EquilibriumState method), attribute), 1061
486 pures() (thermo.eos_mix.GCEOSMIX method), 294
Psats() (thermo.phases.Phase method), 769
Psats_poly_fit (thermo.phases.Phase attribute), 769 Q
pseudo_a (thermo.eos_mix.GCEOSMIX property), 293 Q (thermo.equilibrium.EquilibriumState property), 487
pseudo_omega (thermo.eos_mix.GCEOSMIX property), Q (thermo.phases.Phase property), 770
293 Q (thermo.stream.EnergyStream attribute), 912
pseudo_omega() (thermo.equilibrium.EquilibriumState Q (thermo.stream.EquilibriumStream property), 962
method), 553 Q (thermo.stream.StreamArgs property), 979
pseudo_omega() (thermo.phases.Phase method), 849 Q_calc (thermo.equilibrium.EquilibriumState property),
pseudo_Pc (thermo.eos_mix.GCEOSMIX property), 293 487
pseudo_Pc() (thermo.equilibrium.EquilibriumState Q_calc (thermo.phases.Phase property), 770
method), 553 Q_calc (thermo.stream.EquilibriumStream property),
pseudo_Pc() (thermo.phases.Phase method), 848 962
pseudo_Tc (thermo.eos_mix.GCEOSMIX property), 293 Q_liquid_ref (thermo.stream.EquilibriumStream prop-
pseudo_Tc() (thermo.equilibrium.EquilibriumState erty), 963
method), 553 Qg (thermo.equilibrium.EquilibriumState property), 487
pseudo_Tc() (thermo.phases.Phase method), 848 Qg (thermo.phases.Phase property), 770
pseudo_Vc() (thermo.equilibrium.EquilibriumState Qg (thermo.stream.StreamArgs property), 979
method), 553 Qg_calc (thermo.equilibrium.EquilibriumState prop-
pseudo_Vc() (thermo.phases.Phase method), 849 erty), 487
pseudo_Zc() (thermo.equilibrium.EquilibriumState Qg_calc (thermo.phases.Phase property), 770
method), 553 Qg_calc (thermo.stream.StreamArgs property), 979
pseudo_Zc() (thermo.phases.Phase method), 849 Qgs (thermo.equilibrium.EquilibriumState property), 487
psis() (thermo.unifac.UNIFAC method), 1017 Qgs (thermo.phases.Phase property), 770
PSRK (class in thermo.eos_mix), 342 Qgs (thermo.stream.EquilibriumStream property), 963
PSRK_groups (thermo.chemical.Chemical property), 92 Qgs (thermo.stream.StreamArgs property), 979
PSRK_groups (thermo.equilibrium.EquilibriumState Qgs_calc (thermo.equilibrium.EquilibriumState prop-
property), 483 erty), 487
PSRK_groups (thermo.mixture.Mixture property), 656 Qgs_calc (thermo.phases.Phase property), 770
PSRK_groups (thermo.phases.Phase property), 766 Qgs_calc (thermo.stream.StreamArgs property), 979
PSRKIP (in module thermo.unifac), 1030 Ql (thermo.equilibrium.EquilibriumState property), 487
PSRKMG (in module thermo.unifac), 1030 Ql (thermo.phases.Phase property), 771
PSRKMixingRules (class in thermo.eos_mix), 355 Ql (thermo.stream.EquilibriumStream property), 963
PSRKSG (in module thermo.unifac), 1030 Ql (thermo.stream.StreamArgs property), 979
Psubs() (thermo.equilibrium.EquilibriumState method), Ql_calc (thermo.equilibrium.EquilibriumState prop-
486 erty), 488
Psubs() (thermo.phases.Phase method), 769 Ql_calc (thermo.phases.Phase property), 771
PT_surface_special() (thermo.eos.GCEOS method), Ql_calc (thermo.stream.EquilibriumStream property),
165 963
Pts (thermo.equilibrium.EquilibriumState property), 486 Ql_calc (thermo.stream.StreamArgs property), 979
Pts (thermo.phases.Phase property), 770 Qls (thermo.equilibrium.EquilibriumState property), 488
PubChems (thermo.equilibrium.EquilibriumState prop- Qls (thermo.phases.Phase property), 771
erty), 486 Qls (thermo.stream.EquilibriumStream property), 963
PubChems (thermo.mixture.Mixture property), 658 Qls (thermo.stream.StreamArgs property), 979

1270 Index
 thermo Documentation, Release 0.2.24

Qls_calc (thermo.equilibrium.EquilibriumState prop- Radon_atom_mass_flow()

erty), 488 (thermo.equilibrium.EquilibriumState method),
Qls_calc (thermo.phases.Phase property), 771 489
Qls_calc (thermo.stream.EquilibriumStream property), Radon_atom_mass_flow() (thermo.phases.Phase
963 method), 772
Qls_calc (thermo.stream.StreamArgs property), 979 Radon_atom_mass_fraction()
quality (thermo.equilibrium.EquilibriumState prop- (thermo.equilibrium.EquilibriumState method),
erty), 554 489
Radon_atom_mass_fraction() (thermo.phases.Phase
R method), 772
R (thermo.phases.Phase attribute), 771 RAISE_PROPERTY_CALCULATION_ERROR
R2 (thermo.phases.Phase attribute), 771 (thermo.utils.MixtureProperty attribute),
R_inv (thermo.phases.Phase attribute), 771 1056
R_specific (thermo.chemical.Chemical property), 94 ranked_methods (thermo.heat_capacity.HeatCapacityGas
R_specific (thermo.mixture.Mixture property), 658 attribute), 611
Radium_atom_count_flow() ranked_methods (thermo.heat_capacity.HeatCapacityGasMixture
(thermo.equilibrium.EquilibriumState method), attribute), 616
488 ranked_methods (thermo.heat_capacity.HeatCapacityLiquid
Radium_atom_count_flow() (thermo.phases.Phase attribute), 608
method), 771 ranked_methods (thermo.heat_capacity.HeatCapacityLiquidMixture
Radium_atom_flow() (thermo.equilibrium.EquilibriumState attribute), 614
method), 488 ranked_methods (thermo.heat_capacity.HeatCapacitySolid
Radium_atom_flow() (thermo.phases.Phase method), attribute), 613
772 ranked_methods (thermo.heat_capacity.HeatCapacitySolidMixture
Radium_atom_fraction() attribute), 617
(thermo.equilibrium.EquilibriumState method), ranked_methods (thermo.interface.SurfaceTension at-
488 tribute), 620
Radium_atom_fraction() (thermo.phases.Phase ranked_methods (thermo.interface.SurfaceTensionMixture
method), 772 attribute), 622
Radium_atom_mass_flow() ranked_methods (thermo.permittivity.PermittivityLiquid
(thermo.equilibrium.EquilibriumState method), attribute), 682
488 ranked_methods (thermo.phase_change.EnthalpySublimation
Radium_atom_mass_flow() (thermo.phases.Phase attribute), 895
method), 772 ranked_methods (thermo.phase_change.EnthalpyVaporization
Radium_atom_mass_fraction() attribute), 892
(thermo.equilibrium.EquilibriumState method), ranked_methods (thermo.thermal_conductivity.ThermalConductivityGas
488 attribute), 988
Radium_atom_mass_fraction() ranked_methods (thermo.thermal_conductivity.ThermalConductivityGasM
(thermo.phases.Phase method), 772 attribute), 993
Radon_atom_count_flow() ranked_methods (thermo.thermal_conductivity.ThermalConductivityLiqui
(thermo.equilibrium.EquilibriumState method), attribute), 984
488 ranked_methods (thermo.thermal_conductivity.ThermalConductivityLiqui
Radon_atom_count_flow() (thermo.phases.Phase attribute), 991
method), 772 ranked_methods (thermo.utils.MixtureProperty at-
Radon_atom_flow() (thermo.equilibrium.EquilibriumState tribute), 1061
method), 488 ranked_methods (thermo.utils.TDependentProperty at-
Radon_atom_flow() (thermo.phases.Phase method), tribute), 1045
772 ranked_methods (thermo.utils.TPDependentProperty
Radon_atom_fraction() attribute), 1054
(thermo.equilibrium.EquilibriumState method), ranked_methods (thermo.vapor_pressure.SublimationPressure
488 attribute), 1066
Radon_atom_fraction() (thermo.phases.Phase ranked_methods (thermo.vapor_pressure.VaporPressure
method), 772 attribute), 1064
ranked_methods (thermo.viscosity.ViscosityGas at-

Index 1271
thermo Documentation, Release 0.2.24

tribute), 1074 Rhenium_atom_count_flow() (thermo.phases.Phase

ranked_methods (thermo.viscosity.ViscosityGasMixture method), 772
attribute), 1078 Rhenium_atom_flow()
ranked_methods (thermo.viscosity.ViscosityLiquid at- (thermo.equilibrium.EquilibriumState method),
tribute), 1070 489
ranked_methods (thermo.viscosity.ViscosityLiquidMixture Rhenium_atom_flow() (thermo.phases.Phase method),
attribute), 1076 772
ranked_methods (thermo.volume.VolumeGas attribute), Rhenium_atom_fraction()
1086 (thermo.equilibrium.EquilibriumState method),
ranked_methods (thermo.volume.VolumeGasMixture 489
attribute), 1092 Rhenium_atom_fraction() (thermo.phases.Phase
ranked_methods (thermo.volume.VolumeLiquid at- method), 772
tribute), 1082 Rhenium_atom_mass_flow()
ranked_methods (thermo.volume.VolumeLiquidMixture (thermo.equilibrium.EquilibriumState method),
attribute), 1090 489
ranked_methods (thermo.volume.VolumeSolid at- Rhenium_atom_mass_flow() (thermo.phases.Phase
tribute), 1088 method), 772
ranked_methods (thermo.volume.VolumeSolidMixture Rhenium_atom_mass_fraction()
attribute), 1093 (thermo.equilibrium.EquilibriumState method),
ranked_methods_P (thermo.thermal_conductivity.ThermalConductivityGas
489
attribute), 988 Rhenium_atom_mass_fraction()
ranked_methods_P (thermo.thermal_conductivity.ThermalConductivityLiquid
(thermo.phases.Phase method), 772
attribute), 984 rho (thermo.chemical.Chemical property), 111
ranked_methods_P (thermo.viscosity.ViscosityGas at- rho (thermo.mixture.Mixture property), 674
tribute), 1074 rho (thermo.stream.StreamArgs property), 980
ranked_methods_P (thermo.viscosity.ViscosityLiquid rho() (thermo.equilibrium.EquilibriumState method),
attribute), 1070 554
ranked_methods_P (thermo.volume.VolumeGas at- rho() (thermo.phases.Phase method), 849
tribute), 1086 rho_g (thermo.eos.GCEOS property), 196
ranked_methods_P (thermo.volume.VolumeLiquid at- rho_l (thermo.eos.GCEOS property), 196
tribute), 1082 rho_mass (thermo.stream.StreamArgs property), 980
rdkitmol (thermo.chemical.Chemical property), 111 rho_mass() (thermo.equilibrium.EquilibriumState
rdkitmol_Hs (thermo.chemical.Chemical property), 111 method), 554
reacted (thermo.equilibrium.EquilibriumState at- rho_mass() (thermo.phases.Phase method), 849
tribute), 554 rho_mass_liquid_ref()
reconcile_flows() (thermo.stream.StreamArgs (thermo.equilibrium.EquilibriumState method),
method), 980 554
reference_pointer_dicts (thermo.phases.Phase at- rho_mass_liquid_ref() (thermo.phases.Phase
tribute), 849 method), 849
regress_binary_parameters() rhocs (thermo.equilibrium.EquilibriumState property),
(thermo.uniquac.UNIQUAC class method), 554
1111 rhocs (thermo.phases.Phase property), 850
regular_solution_gammas_binaries() (in module rhocs_mass (thermo.equilibrium.EquilibriumState prop-
thermo.regular_solution), 911 erty), 554
RegularSolution (class in thermo.regular_solution), rhocs_mass (thermo.phases.Phase property), 850
907 Rhodium_atom_count_flow()
resolve_full_alphas() (thermo.eos.GCEOS (thermo.equilibrium.EquilibriumState method),
method), 196 489
result (thermo.phases.Phase attribute), 849 Rhodium_atom_count_flow() (thermo.phases.Phase
Reynolds() (thermo.chemical.Chemical method), 95 method), 772
Reynolds() (thermo.mixture.Mixture method), 659 Rhodium_atom_flow()
Rhenium_atom_count_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 489
489 Rhodium_atom_flow() (thermo.phases.Phase method),

1272 Index
 thermo Documentation, Release 0.2.24

772 rhos_Tms (thermo.equilibrium.EquilibriumState prop-

Rhodium_atom_fraction() erty), 555
(thermo.equilibrium.EquilibriumState method), rhos_Tms (thermo.phases.Phase property), 850
489 rhos_Tms_mass (thermo.equilibrium.EquilibriumState
Rhodium_atom_fraction() (thermo.phases.Phase property), 555
method), 772 rhos_Tms_mass (thermo.phases.Phase property), 851
Rhodium_atom_mass_flow() rhosm (thermo.chemical.Chemical property), 113
(thermo.equilibrium.EquilibriumState method), rhosms (thermo.mixture.Mixture property), 677
489 rhoss (thermo.mixture.Mixture property), 678
Rhodium_atom_mass_flow() (thermo.phases.Phase RI_Ts (thermo.equilibrium.EquilibriumState property),
method), 772 488
Rhodium_atom_mass_fraction() RI_Ts (thermo.phases.Phase property), 771
(thermo.equilibrium.EquilibriumState method), rings (thermo.chemical.Chemical property), 114
489 ringss (thermo.mixture.Mixture property), 678
Rhodium_atom_mass_fraction() RIs (thermo.equilibrium.EquilibriumState property), 488
(thermo.phases.Phase method), 772 RIs (thermo.phases.Phase property), 771
rhog (thermo.chemical.Chemical property), 112 RK (class in thermo.eos), 245
rhog (thermo.mixture.Mixture property), 675 RK_a_alpha_and_derivatives_vectorized() (in
rhog_STP (thermo.mixture.Mixture property), 675 module thermo.eos_alpha_functions), 383
rhog_STPs (thermo.equilibrium.EquilibriumState prop- RK_a_alphas_vectorized() (in module
erty), 554 thermo.eos_alpha_functions), 378
rhog_STPs (thermo.phases.Phase property), 850 RKMIX (class in thermo.eos_mix), 349
rhog_STPs_mass (thermo.equilibrium.EquilibriumState Roentgenium_atom_count_flow()
property), 555 (thermo.equilibrium.EquilibriumState method),
rhog_STPs_mass (thermo.phases.Phase property), 850 489
rhogm (thermo.chemical.Chemical property), 112 Roentgenium_atom_count_flow()
rhogm (thermo.mixture.Mixture property), 675 (thermo.phases.Phase method), 772
rhogm_STP (thermo.mixture.Mixture property), 675 Roentgenium_atom_flow()
rhogms (thermo.mixture.Mixture property), 676 (thermo.equilibrium.EquilibriumState method),
rhogs (thermo.mixture.Mixture property), 676 489
rhol (thermo.chemical.Chemical property), 112 Roentgenium_atom_flow() (thermo.phases.Phase
rhol (thermo.mixture.Mixture property), 676 method), 772
rhol_60Fs (thermo.equilibrium.EquilibriumState prop- Roentgenium_atom_fraction()
erty), 555 (thermo.equilibrium.EquilibriumState method),
rhol_60Fs (thermo.phases.Phase property), 850 489
rhol_60Fs_mass (thermo.equilibrium.EquilibriumState Roentgenium_atom_fraction()
property), 555 (thermo.phases.Phase method), 773
rhol_60Fs_mass (thermo.phases.Phase property), 850 Roentgenium_atom_mass_flow()
rhol_STP (thermo.mixture.Mixture property), 676 (thermo.equilibrium.EquilibriumState method),
rhol_STPs (thermo.equilibrium.EquilibriumState prop- 489
erty), 555 Roentgenium_atom_mass_flow()
rhol_STPs (thermo.phases.Phase property), 850 (thermo.phases.Phase method), 773
rhol_STPs_mass (thermo.equilibrium.EquilibriumState Roentgenium_atom_mass_fraction()
property), 555 (thermo.equilibrium.EquilibriumState method),
rhol_STPs_mass (thermo.phases.Phase property), 850 489
rholm (thermo.chemical.Chemical property), 113 Roentgenium_atom_mass_fraction()
rholm (thermo.mixture.Mixture property), 676 (thermo.phases.Phase method), 773
rholm_STP (thermo.mixture.Mixture property), 677 Rubidium_atom_count_flow()
rholms (thermo.mixture.Mixture property), 677 (thermo.equilibrium.EquilibriumState method),
rhols (thermo.mixture.Mixture property), 677 489
rhom (thermo.chemical.Chemical property), 113 Rubidium_atom_count_flow() (thermo.phases.Phase
rhom (thermo.mixture.Mixture property), 677 method), 773
rhos (thermo.chemical.Chemical property), 113 Rubidium_atom_flow()
rhos (thermo.mixture.Mixture attribute), 677 (thermo.equilibrium.EquilibriumState method),

Index 1273
thermo Documentation, Release 0.2.24

489 (thermo.equilibrium.EquilibriumState method),

Rubidium_atom_flow() (thermo.phases.Phase 490
method), 773 Rutherfordium_atom_fraction()
Rubidium_atom_fraction() (thermo.phases.Phase method), 773
(thermo.equilibrium.EquilibriumState method), Rutherfordium_atom_mass_flow()
489 (thermo.equilibrium.EquilibriumState method),
Rubidium_atom_fraction() (thermo.phases.Phase 490
method), 773 Rutherfordium_atom_mass_flow()
Rubidium_atom_mass_flow() (thermo.phases.Phase method), 773
(thermo.equilibrium.EquilibriumState method), Rutherfordium_atom_mass_fraction()
489 (thermo.equilibrium.EquilibriumState method),
Rubidium_atom_mass_flow() (thermo.phases.Phase 490
method), 773 Rutherfordium_atom_mass_fraction()
Rubidium_atom_mass_fraction() (thermo.phases.Phase method), 773
(thermo.equilibrium.EquilibriumState method),
490 S
Rubidium_atom_mass_fraction() S (thermo.stream.StreamArgs property), 979
(thermo.phases.Phase method), 773 S() (thermo.bulk.Bulk method), 66
Ruthenium_atom_count_flow() S() (thermo.equilibrium.EquilibriumState method), 490
(thermo.equilibrium.EquilibriumState method), S() (thermo.phases.CEOSGas method), 864
490 S() (thermo.phases.GibbsExcessLiquid method), 883
Ruthenium_atom_count_flow() S() (thermo.phases.HelmholtzEOS method), 886
(thermo.phases.Phase method), 773 S() (thermo.phases.IdealGas method), 857
Ruthenium_atom_flow() S() (thermo.phases.Phase method), 773
(thermo.equilibrium.EquilibriumState method), S0gs (thermo.equilibrium.EquilibriumState property),
490 490
Ruthenium_atom_flow() (thermo.phases.Phase S0gs (thermo.phases.Phase property), 773
method), 773 S0gs_mass (thermo.equilibrium.EquilibriumState prop-
Ruthenium_atom_fraction() erty), 490
(thermo.equilibrium.EquilibriumState method), S0gs_mass (thermo.phases.Phase property), 774
490 S_dep() (thermo.equilibrium.EquilibriumState method),
Ruthenium_atom_fraction() (thermo.phases.Phase 491
method), 773 S_dep() (thermo.phases.VirialGas method), 870
Ruthenium_atom_mass_flow() S_dep_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 491
490 S_dep_flow() (thermo.phases.Phase method), 774
Ruthenium_atom_mass_flow() (thermo.phases.Phase S_dep_mass() (thermo.equilibrium.EquilibriumState
method), 773 method), 491
Ruthenium_atom_mass_fraction() S_dep_mass() (thermo.phases.Phase method), 774
(thermo.equilibrium.EquilibriumState method), S_dep_phi_consistency() (thermo.phases.Phase
490 method), 774
Ruthenium_atom_mass_fraction() S_flow() (thermo.equilibrium.EquilibriumState
(thermo.phases.Phase method), 773 method), 491
Rutherfordium_atom_count_flow() S_flow() (thermo.phases.Phase method), 775
(thermo.equilibrium.EquilibriumState method), S_formation_ideal_gas()
490 (thermo.equilibrium.EquilibriumState method),
Rutherfordium_atom_count_flow() 491
(thermo.phases.Phase method), 773 S_formation_ideal_gas() (thermo.phases.Phase
Rutherfordium_atom_flow() method), 775
(thermo.equilibrium.EquilibriumState method), S_formation_ideal_gas_mass()
490 (thermo.equilibrium.EquilibriumState method),
Rutherfordium_atom_flow() (thermo.phases.Phase 492
method), 773 S_formation_ideal_gas_mass()
Rutherfordium_atom_fraction() (thermo.phases.Phase method), 775

1274 Index
 thermo Documentation, Release 0.2.24

S_from_phi() (thermo.phases.Phase method), 775 SATO_RIEDEL (in module thermo.thermal_conductivity),

S_ID_METHODS (in module thermo.phase_identification), 985
898 saturation_prop_plot() (thermo.eos.GCEOS
S_ideal_gas() (thermo.bulk.Bulk method), 67 method), 196
S_ideal_gas() (thermo.equilibrium.EquilibriumState scalar (thermo.activity.GibbsExcess attribute), 58
method), 492 scalar (thermo.eos.GCEOS attribute), 197
S_ideal_gas() (thermo.phases.Phase method), 775 scalar (thermo.eos_mix.GCEOSMIX attribute), 294
S_ideal_gas_mass() (thermo.equilibrium.EquilibriumStatescalar (thermo.phases.Phase attribute), 851
method), 492 ScalarParameterDB (class in
S_ideal_gas_mass() (thermo.phases.Phase method), thermo.interaction_parameters), 626
775 Scandium_atom_count_flow()
S_mass (thermo.stream.StreamArgs property), 979 (thermo.equilibrium.EquilibriumState method),
S_mass() (thermo.equilibrium.EquilibriumState 493
method), 492 Scandium_atom_count_flow() (thermo.phases.Phase
S_mass() (thermo.phases.Phase method), 776 method), 776
S_phi_consistency() (thermo.phases.Phase method), Scandium_atom_flow()
776 (thermo.equilibrium.EquilibriumState method),
S_reactive() (thermo.bulk.Bulk method), 67 493
S_reactive() (thermo.equilibrium.EquilibriumState Scandium_atom_flow() (thermo.phases.Phase
method), 492 method), 776
S_reactive() (thermo.phases.Phase method), 776 Scandium_atom_fraction()
S_reactive_mass() (thermo.equilibrium.EquilibriumState (thermo.equilibrium.EquilibriumState method),
method), 492 493
S_reactive_mass() (thermo.phases.Phase method), Scandium_atom_fraction() (thermo.phases.Phase
776 method), 776
Saffari_a_alpha (class in Scandium_atom_mass_flow()
thermo.eos_alpha_functions), 392 (thermo.equilibrium.EquilibriumState method),
Saffari_alpha_pure() (in module 493
thermo.eos_alpha_functions), 402 Scandium_atom_mass_flow() (thermo.phases.Phase
Samarium_atom_count_flow() method), 777
(thermo.equilibrium.EquilibriumState method), Scandium_atom_mass_fraction()
493 (thermo.equilibrium.EquilibriumState method),
Samarium_atom_count_flow() (thermo.phases.Phase 493
method), 776 Scandium_atom_mass_fraction()
Samarium_atom_flow() (thermo.phases.Phase method), 777
(thermo.equilibrium.EquilibriumState method), Schwartzentruber_a_alpha (class in
493 thermo.eos_alpha_functions), 393
Samarium_atom_flow() (thermo.phases.Phase Schwartzentruber_alpha_pure() (in module
method), 776 thermo.eos_alpha_functions), 402
Samarium_atom_fraction() score_phases_S() (in module
(thermo.equilibrium.EquilibriumState method), thermo.phase_identification), 899
493 score_phases_VL() (in module
Samarium_atom_fraction() (thermo.phases.Phase thermo.phase_identification), 898
method), 776 SE() (thermo.activity.GibbsExcess method), 53
Samarium_atom_mass_flow() Seaborgium_atom_count_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
493 493
Samarium_atom_mass_flow() (thermo.phases.Phase Seaborgium_atom_count_flow()
method), 776 (thermo.phases.Phase method), 777
Samarium_atom_mass_fraction() Seaborgium_atom_flow()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
493 493
Samarium_atom_mass_fraction() Seaborgium_atom_flow() (thermo.phases.Phase
(thermo.phases.Phase method), 776 method), 777

Index 1275
thermo Documentation, Release 0.2.24

Seaborgium_atom_fraction() set_dnzs_derivatives_and_departures()
(thermo.equilibrium.EquilibriumState method), (thermo.eos_mix.GCEOSMIX method), 294
493 set_eos() (thermo.chemical.Chemical method), 114
Seaborgium_atom_fraction() (thermo.phases.Phase set_eos() (thermo.mixture.Mixture method), 678
method), 777 set_extensive_flow() (thermo.stream.Stream
Seaborgium_atom_mass_flow() method), 976
(thermo.equilibrium.EquilibriumState method), set_extensive_properties() (thermo.stream.Stream
493 method), 976
Seaborgium_atom_mass_flow() set_from_PT() (thermo.eos.GCEOS method), 197
(thermo.phases.Phase method), 777 set_poly_fit_coeffs()
Seaborgium_atom_mass_fraction() (thermo.utils.MixtureProperty method), 1061
(thermo.equilibrium.EquilibriumState method), set_properties_from_solution()
493 (thermo.eos.GCEOS method), 197
Seaborgium_atom_mass_fraction() set_property_package() (thermo.mixture.Mixture
(thermo.phases.Phase method), 777 method), 678
Selenium_atom_count_flow() set_ref() (thermo.chemical.Chemical method), 114
(thermo.equilibrium.EquilibriumState method), set_thermo() (thermo.chemical.Chemical method), 114
493 set_TP_sources() (thermo.chemical.Chemical
Selenium_atom_count_flow() (thermo.phases.Phase method), 114
method), 777 set_TP_sources() (thermo.mixture.Mixture method),
Selenium_atom_flow() 678
(thermo.equilibrium.EquilibriumState method), settings (thermo.equilibrium.EquilibriumState at-
493 tribute), 555
Selenium_atom_flow() (thermo.phases.Phase settings (thermo.stream.EquilibriumStream attribute),
method), 777 964
Selenium_atom_fraction() Sfgs (thermo.equilibrium.EquilibriumState property),
(thermo.equilibrium.EquilibriumState method), 493
493 Sfgs (thermo.phases.Phase property), 777
Selenium_atom_fraction() (thermo.phases.Phase Sfgs_mass (thermo.equilibrium.EquilibriumState prop-
method), 777 erty), 494
Selenium_atom_mass_flow() Sfgs_mass (thermo.phases.Phase property), 777
(thermo.equilibrium.EquilibriumState method), SG (thermo.chemical.Chemical property), 95
493 SG (thermo.mixture.Mixture property), 659
Selenium_atom_mass_flow() (thermo.phases.Phase SG() (thermo.equilibrium.EquilibriumState method), 490
method), 777 SG() (thermo.phases.Phase method), 774
Selenium_atom_mass_fraction() SG_gas() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 491
493 SG_gas() (thermo.phases.Phase method), 774
Selenium_atom_mass_fraction() SGg (thermo.chemical.Chemical property), 95
(thermo.phases.Phase method), 777 SGg (thermo.mixture.Mixture property), 659
set_chemical_constants() (thermo.mixture.Mixture SGl (thermo.chemical.Chemical property), 95
method), 678 SGl (thermo.mixture.Mixture property), 659
set_Chemical_property_objects() SGs (thermo.chemical.Chemical property), 95
(thermo.mixture.Mixture method), 678 SGs (thermo.mixture.Mixture property), 659
set_chemical_TP() (thermo.mixture.Mixture method), SHEFFY_JOHNSON (in module
678 thermo.thermal_conductivity), 985
set_constant_sources() (thermo.chemical.Chemical sigma (thermo.chemical.Chemical property), 114
method), 114 sigma (thermo.mixture.Mixture property), 678
set_constant_sources() (thermo.mixture.Mixture sigma() (thermo.bulk.Bulk method), 71
method), 678 sigma() (thermo.equilibrium.EquilibriumState method),
set_constants() (thermo.chemical.Chemical method), 555
114 sigma() (thermo.phases.Phase method), 851
set_constants() (thermo.mixture.Mixture method), SIGMA_LL_METHODS (in module thermo.bulk), 76
678

1276 Index
 thermo Documentation, Release 0.2.24

sigma_STPs (thermo.equilibrium.EquilibriumState prop- 494

erty), 556 Silver_atom_mass_flow() (thermo.phases.Phase
sigma_STPs (thermo.phases.Phase property), 851 method), 778
sigma_Tbs (thermo.equilibrium.EquilibriumState prop- Silver_atom_mass_fraction()
erty), 556 (thermo.equilibrium.EquilibriumState method),
sigma_Tbs (thermo.phases.Phase property), 851 494
sigma_Tms (thermo.equilibrium.EquilibriumState prop- Silver_atom_mass_fraction()
erty), 556 (thermo.phases.Phase method), 778
sigma_Tms (thermo.phases.Phase property), 851 similarity_variables
sigmas (thermo.mixture.Mixture property), 679 (thermo.equilibrium.EquilibriumState prop-
sigmas() (thermo.equilibrium.EquilibriumState erty), 556
method), 556 similarity_variables (thermo.mixture.Mixture prop-
sigmas() (thermo.phases.Phase method), 851 erty), 679
Silicon_atom_count_flow() similarity_variables (thermo.phases.Phase prop-
(thermo.equilibrium.EquilibriumState method), erty), 851
494 Skins (thermo.equilibrium.EquilibriumState property),
Silicon_atom_count_flow() (thermo.phases.Phase 494
method), 777 Skins (thermo.phases.Phase property), 778
Silicon_atom_flow() skip_method_validity_check
(thermo.equilibrium.EquilibriumState method), (thermo.utils.MixtureProperty attribute),
494 1061
Silicon_atom_flow() (thermo.phases.Phase method), skip_prop_validity_check
777 (thermo.utils.MixtureProperty attribute),
Silicon_atom_fraction() 1061
(thermo.equilibrium.EquilibriumState method), smiless (thermo.equilibrium.EquilibriumState prop-
494 erty), 556
Silicon_atom_fraction() (thermo.phases.Phase smiless (thermo.mixture.Mixture property), 679
method), 777 smiless (thermo.phases.Phase property), 851
Silicon_atom_mass_flow() Soave_1972_a_alpha (class in
(thermo.equilibrium.EquilibriumState method), thermo.eos_alpha_functions), 393
494 Soave_1972_alpha_pure() (in module
Silicon_atom_mass_flow() (thermo.phases.Phase thermo.eos_alpha_functions), 401
method), 777 Soave_1979_a_alpha (class in
Silicon_atom_mass_fraction() thermo.eos_alpha_functions), 394
(thermo.equilibrium.EquilibriumState method), Soave_1979_alpha_pure() (in module
494 thermo.eos_alpha_functions), 401
Silicon_atom_mass_fraction() Soave_1984_a_alpha (class in
(thermo.phases.Phase method), 778 thermo.eos_alpha_functions), 394
Silver_atom_count_flow() Soave_1984_alpha_pure() (in module
(thermo.equilibrium.EquilibriumState method), thermo.eos_alpha_functions), 401
494 Soave_1993_a_alpha (class in
Silver_atom_count_flow() (thermo.phases.Phase thermo.eos_alpha_functions), 395
method), 778 Soave_1993_alpha_pure() (in module
Silver_atom_flow() (thermo.equilibrium.EquilibriumState thermo.eos_alpha_functions), 402
method), 494 Sodium_atom_count_flow()
Silver_atom_flow() (thermo.phases.Phase method), (thermo.equilibrium.EquilibriumState method),
778 494
Silver_atom_fraction() Sodium_atom_count_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 778
494 Sodium_atom_flow() (thermo.equilibrium.EquilibriumState
Silver_atom_fraction() (thermo.phases.Phase method), 494
method), 778 Sodium_atom_flow() (thermo.phases.Phase method),
Silver_atom_mass_flow() 778
(thermo.equilibrium.EquilibriumState method), Sodium_atom_fraction()

Index 1277
thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), sort_phases() (in module

494 thermo.phase_identification), 906
Sodium_atom_fraction() (thermo.phases.Phase sorted_volumes (thermo.eos.GCEOS property), 199
method), 778 specified_composition_vars
Sodium_atom_mass_flow() (thermo.stream.EquilibriumStream property),
(thermo.equilibrium.EquilibriumState method), 964
494 specified_composition_vars (thermo.stream.Stream
Sodium_atom_mass_flow() (thermo.phases.Phase property), 976
method), 778 specified_flow_vars
Sodium_atom_mass_fraction() (thermo.stream.EquilibriumStream property),
(thermo.equilibrium.EquilibriumState method), 964
494 specified_flow_vars (thermo.stream.Stream prop-
Sodium_atom_mass_fraction() erty), 976
(thermo.phases.Phase method), 778 specified_flow_vars (thermo.stream.StreamArgs
solid_bulk (thermo.equilibrium.EquilibriumState at- property), 980
tribute), 556 specified_state_vars
solid_count (thermo.equilibrium.EquilibriumState at- (thermo.stream.EquilibriumStream property),
tribute), 556 964
solid_count (thermo.stream.EquilibriumStream at- specified_state_vars (thermo.stream.Stream prop-
tribute), 964 erty), 976
solids (thermo.equilibrium.EquilibriumState attribute), specified_state_vars (thermo.stream.StreamArgs
556 property), 980
solids (thermo.stream.EquilibriumStream attribute), speed_of_sound (thermo.mixture.Mixture property),
964 679
solids_betas (thermo.equilibrium.EquilibriumState at- speed_of_sound() (thermo.bulk.Bulk method), 72
tribute), 556 speed_of_sound() (thermo.equilibrium.EquilibriumState
solids_betas (thermo.stream.EquilibriumStream method), 556
attribute), 964 speed_of_sound() (thermo.phases.Phase method), 852
solubility_parameter (thermo.chemical.Chemical speed_of_sound_g (thermo.mixture.Mixture property),
property), 114 680
solubility_parameters speed_of_sound_ideal_gas()
(thermo.equilibrium.EquilibriumState prop- (thermo.equilibrium.EquilibriumState method),
erty), 556 557
solubility_parameters (thermo.mixture.Mixture speed_of_sound_ideal_gas() (thermo.phases.Phase
property), 679 method), 852
solubility_parameters (thermo.phases.Phase prop- speed_of_sound_ideal_gas_mass()
erty), 852 (thermo.equilibrium.EquilibriumState method),
solve() (thermo.eos.GCEOS method), 199 557
solve_missing_volumes() (thermo.eos.GCEOS speed_of_sound_ideal_gas_mass()
method), 199 (thermo.phases.Phase method), 852
solve_property() (thermo.utils.TDependentProperty speed_of_sound_l (thermo.mixture.Mixture property),
method), 1045 680
solve_property() (thermo.utils.TPDependentProperty speed_of_sound_mass()
method), 1054 (thermo.equilibrium.EquilibriumState method),
solve_T() (thermo.eos.APISRK method), 235 557
solve_T() (thermo.eos.GCEOS method), 199 speed_of_sound_mass() (thermo.phases.Phase
solve_T() (thermo.eos.IG method), 250 method), 852
solve_T() (thermo.eos.PR method), 211 SPEED_OF_SOUND_METHODS (in module thermo.bulk), 76
solve_T() (thermo.eos.PRSV method), 215 SRK (class in thermo.eos), 228
solve_T() (thermo.eos.PRSV2 method), 218 SRK_a_alpha_and_derivatives_vectorized() (in
solve_T() (thermo.eos.RK method), 247 module thermo.eos_alpha_functions), 379
solve_T() (thermo.eos.SRK method), 230 SRK_a_alphas_vectorized() (in module
solve_T() (thermo.eos.VDW method), 244 thermo.eos_alpha_functions), 375
solve_T() (thermo.eos_mix.GCEOSMIX method), 294 SRKMIX (class in thermo.eos_mix), 326

1278 Index
 thermo Documentation, Release 0.2.24

SRKMIXTranslated (class in thermo.eos_mix), 333 495

SRKMIXTranslatedConsistent (class in Strontium_atom_mass_flow() (thermo.phases.Phase
thermo.eos_mix), 338 method), 779
SRKTranslated (class in thermo.eos), 236 Strontium_atom_mass_fraction()
SRKTranslatedConsistent (class in thermo.eos), 237 (thermo.equilibrium.EquilibriumState method),
SRKTranslatedPPJP (class in thermo.eos), 238 495
stabiliy_iteration_Michelsen() Strontium_atom_mass_fraction()
(thermo.eos_mix.GCEOSMIX method), 295 (thermo.phases.Phase method), 779
state_hash() (thermo.activity.GibbsExcess method), sublimation_pressure_methods (in module
58 thermo.vapor_pressure), 1067
state_hash() (thermo.eos.GCEOS method), 200 SublimationPressure (class in
state_hash() (thermo.phases.Phase method), 852 thermo.vapor_pressure), 1065
state_specified (thermo.stream.EquilibriumStream SublimationPressures
property), 964 (thermo.equilibrium.EquilibriumState prop-
state_specified (thermo.stream.Stream property), erty), 495
976 subset() (thermo.chemical_package.ChemicalConstantsPackage
state_specified (thermo.stream.StreamArgs prop- method), 124
erty), 980 subset() (thermo.chemical_package.PropertyCorrelationsPackage
state_specs (thermo.eos.GCEOS property), 200 method), 129
state_specs (thermo.stream.EquilibriumStream prop- subset() (thermo.eos_mix.GCEOSMIX method), 295
erty), 964 Sulfur_atom_count_flow()
state_specs (thermo.stream.Stream property), 976 (thermo.equilibrium.EquilibriumState method),
state_specs (thermo.stream.StreamArgs property), 980 495
STELs (thermo.equilibrium.EquilibriumState property), Sulfur_atom_count_flow() (thermo.phases.Phase
491 method), 779
STELs (thermo.phases.Phase property), 774 Sulfur_atom_flow() (thermo.equilibrium.EquilibriumState
StielPolars (thermo.equilibrium.EquilibriumState method), 495
property), 494 Sulfur_atom_flow() (thermo.phases.Phase method),
StielPolars (thermo.phases.Phase property), 778 779
Stockmayers (thermo.equilibrium.EquilibriumState Sulfur_atom_fraction()
property), 495 (thermo.equilibrium.EquilibriumState method),
Stockmayers (thermo.phases.Phase property), 778 495
Stream (class in thermo.stream), 965 Sulfur_atom_fraction() (thermo.phases.Phase
stream (thermo.stream.StreamArgs property), 981 method), 779
StreamArgs (class in thermo.stream), 977 Sulfur_atom_mass_flow()
StreamArgs() (thermo.stream.EquilibriumStream (thermo.equilibrium.EquilibriumState method),
method), 963 495
Strontium_atom_count_flow() Sulfur_atom_mass_flow() (thermo.phases.Phase
(thermo.equilibrium.EquilibriumState method), method), 779
495 Sulfur_atom_mass_fraction()
Strontium_atom_count_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.phases.Phase method), 778 495
Strontium_atom_flow() Sulfur_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method), (thermo.phases.Phase method), 779
495 supports_lnphis_args (thermo.phases.Phase at-
Strontium_atom_flow() (thermo.phases.Phase tribute), 853
method), 778 surface_tension_methods (in module
Strontium_atom_fraction() thermo.interface), 620
(thermo.equilibrium.EquilibriumState method), surface_tension_mixture_methods (in module
495 thermo.interface), 623
Strontium_atom_fraction() (thermo.phases.Phase SurfaceTension (class in thermo.interface), 618
method), 778 SurfaceTensionMixture (class in thermo.interface),
Strontium_atom_mass_flow() 621
(thermo.equilibrium.EquilibriumState method), SurfaceTensionMixture

Index 1279
thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState prop- tabulate_constants() (in module thermo.datasheet),

erty), 495 129
SurfaceTensions (thermo.equilibrium.EquilibriumState tabulate_gas() (in module thermo.datasheet), 129
property), 495 tabulate_liq() (in module thermo.datasheet), 129
synonymss (thermo.mixture.Mixture property), 680 tabulate_solid() (in module thermo.datasheet), 129
tabulate_streams() (in module thermo.datasheet),
T 129
T (thermo.activity.GibbsExcess attribute), 54 Tantalum_atom_count_flow()
T (thermo.equilibrium.EquilibriumState attribute), 495 (thermo.equilibrium.EquilibriumState method),
T (thermo.stream.EquilibriumStream attribute), 963 496
T (thermo.stream.StreamArgs property), 979 Tantalum_atom_count_flow() (thermo.phases.Phase
T_calc (thermo.equilibrium.EquilibriumState property), method), 779
496 Tantalum_atom_flow()
T_calc (thermo.phases.Phase property), 779 (thermo.equilibrium.EquilibriumState method),
T_calc (thermo.stream.StreamArgs property), 979 496
T_default (thermo.mixture.Mixture attribute), 659 Tantalum_atom_flow() (thermo.phases.Phase
T_dependent_property() method), 779
(thermo.utils.TDependentProperty method), Tantalum_atom_fraction()
1035 (thermo.equilibrium.EquilibriumState method),
T_dependent_property_derivative() 496
(thermo.utils.TDependentProperty method), Tantalum_atom_fraction() (thermo.phases.Phase
1035 method), 779
T_dependent_property_integral() Tantalum_atom_mass_flow()
(thermo.utils.TDependentProperty method), (thermo.equilibrium.EquilibriumState method),
1035 496
T_dependent_property_integral_over_T() Tantalum_atom_mass_flow() (thermo.phases.Phase
(thermo.utils.TDependentProperty method), method), 780
1036 Tantalum_atom_mass_fraction()
T_discriminant_zero_g() (thermo.eos.GCEOS (thermo.equilibrium.EquilibriumState method),
method), 170 496
T_discriminant_zero_l() (thermo.eos.GCEOS Tantalum_atom_mass_fraction()
method), 171 (thermo.phases.Phase method), 780
T_discriminant_zeros_analytical() taus() (thermo.nrtl.NRTL method), 633
(thermo.eos.RK method), 246 taus() (thermo.uniquac.UNIQUAC method), 1113
T_discriminant_zeros_analytical() Tautoignitions (thermo.equilibrium.EquilibriumState
(thermo.eos.VDW method), 243 property), 496
T_limits (thermo.utils.TDependentProperty attribute), Tautoignitions (thermo.phases.Phase property), 780
1036 Tb() (thermo.group_contribution.joback.Joback static
T_limits (thermo.utils.TPDependentProperty attribute), method), 1121
1049 Tbs (thermo.equilibrium.EquilibriumState property), 496
T_max_at_V() (thermo.eos.GCEOS method), 171 Tbs (thermo.phases.Phase property), 780
T_max_at_V() (thermo.phases.Phase method), 779 Tbubble (thermo.mixture.Mixture property), 659
T_MAX_FIXED (thermo.phases.Phase attribute), 779 Tc() (thermo.group_contribution.joback.Joback static
T_MAX_FLASH (thermo.phases.Phase attribute), 779 method), 1122
T_min_at_V() (thermo.eos.GCEOS method), 172 Tcs (thermo.equilibrium.EquilibriumState property), 496
T_MIN_FIXED (thermo.phases.Phase attribute), 779 Tcs (thermo.phases.Phase property), 780
T_MIN_FLASH (thermo.phases.Phase attribute), 779 TDependentProperty (class in thermo.utils), 1032
T_REF_IG (thermo.equilibrium.EquilibriumState at- Tdew (thermo.mixture.Mixture property), 659
tribute), 496 Technetium_atom_count_flow()
T_REF_IG (thermo.phases.Phase attribute), 779 (thermo.equilibrium.EquilibriumState method),
T_REF_IG_INV (thermo.equilibrium.EquilibriumState at- 496
tribute), 496 Technetium_atom_count_flow()
T_REF_IG_INV (thermo.phases.Phase attribute), 779 (thermo.phases.Phase method), 780
Technetium_atom_flow()

1280 Index
 thermo Documentation, Release 0.2.24

(thermo.equilibrium.EquilibriumState method), Tennessine_atom_fraction()

496 (thermo.equilibrium.EquilibriumState method),
Technetium_atom_flow() (thermo.phases.Phase 497
method), 780 Tennessine_atom_fraction() (thermo.phases.Phase
Technetium_atom_fraction() method), 780
(thermo.equilibrium.EquilibriumState method), Tennessine_atom_mass_flow()
496 (thermo.equilibrium.EquilibriumState method),
Technetium_atom_fraction() (thermo.phases.Phase 497
method), 780 Tennessine_atom_mass_flow()
Technetium_atom_mass_flow() (thermo.phases.Phase method), 781
(thermo.equilibrium.EquilibriumState method), Tennessine_atom_mass_fraction()
496 (thermo.equilibrium.EquilibriumState method),
Technetium_atom_mass_flow() 497
(thermo.phases.Phase method), 780 Tennessine_atom_mass_fraction()
Technetium_atom_mass_fraction() (thermo.phases.Phase method), 781
(thermo.equilibrium.EquilibriumState method), Terbium_atom_count_flow()
496 (thermo.equilibrium.EquilibriumState method),
Technetium_atom_mass_fraction() 497
(thermo.phases.Phase method), 780 Terbium_atom_count_flow() (thermo.phases.Phase
Tellurium_atom_count_flow() method), 781
(thermo.equilibrium.EquilibriumState method), Terbium_atom_flow()
496 (thermo.equilibrium.EquilibriumState method),
Tellurium_atom_count_flow() 497
(thermo.phases.Phase method), 780 Terbium_atom_flow() (thermo.phases.Phase method),
Tellurium_atom_flow() 781
(thermo.equilibrium.EquilibriumState method), Terbium_atom_fraction()
496 (thermo.equilibrium.EquilibriumState method),
Tellurium_atom_flow() (thermo.phases.Phase 497
method), 780 Terbium_atom_fraction() (thermo.phases.Phase
Tellurium_atom_fraction() method), 781
(thermo.equilibrium.EquilibriumState method), Terbium_atom_mass_flow()
496 (thermo.equilibrium.EquilibriumState method),
Tellurium_atom_fraction() (thermo.phases.Phase 497
method), 780 Terbium_atom_mass_flow() (thermo.phases.Phase
Tellurium_atom_mass_flow() method), 781
(thermo.equilibrium.EquilibriumState method), Terbium_atom_mass_fraction()
497 (thermo.equilibrium.EquilibriumState method),
Tellurium_atom_mass_flow() (thermo.phases.Phase 497
method), 780 Terbium_atom_mass_fraction()
Tellurium_atom_mass_fraction() (thermo.phases.Phase method), 781
(thermo.equilibrium.EquilibriumState method), test_method_validity()
497 (thermo.heat_capacity.HeatCapacityGas
Tellurium_atom_mass_fraction() method), 611
(thermo.phases.Phase method), 780 test_method_validity()
Tennessine_atom_count_flow() (thermo.heat_capacity.HeatCapacityGasMixture
(thermo.equilibrium.EquilibriumState method), method), 616
497 test_method_validity()
Tennessine_atom_count_flow() (thermo.heat_capacity.HeatCapacityLiquid
(thermo.phases.Phase method), 780 method), 608
Tennessine_atom_flow() test_method_validity()
(thermo.equilibrium.EquilibriumState method), (thermo.heat_capacity.HeatCapacityLiquidMixture
497 method), 614
Tennessine_atom_flow() (thermo.phases.Phase test_method_validity()
method), 780 (thermo.heat_capacity.HeatCapacitySolid

Index 1281
thermo Documentation, Release 0.2.24

method), 613 method), 1076

test_method_validity() test_method_validity() (thermo.volume.VolumeGas
(thermo.heat_capacity.HeatCapacitySolidMixture method), 1086
method), 617 test_method_validity()
test_method_validity() (thermo.volume.VolumeGasMixture method),
(thermo.interface.SurfaceTension method), 1092
620 test_method_validity()
test_method_validity() (thermo.volume.VolumeLiquid method), 1082
(thermo.interface.SurfaceTensionMixture test_method_validity()
method), 622 (thermo.volume.VolumeLiquidMixture method),
test_method_validity() 1090
(thermo.permittivity.PermittivityLiquid test_method_validity()
method), 682 (thermo.volume.VolumeSolid method), 1088
test_method_validity() test_method_validity()
(thermo.phase_change.EnthalpySublimation (thermo.volume.VolumeSolidMixture method),
method), 895 1093
test_method_validity() test_method_validity_P()
(thermo.phase_change.EnthalpyVaporization (thermo.thermal_conductivity.ThermalConductivityGas
method), 892 method), 989
test_method_validity() test_method_validity_P()
(thermo.thermal_conductivity.ThermalConductivityGas (thermo.thermal_conductivity.ThermalConductivityLiquid
method), 989 method), 984
test_method_validity() test_method_validity_P()
(thermo.thermal_conductivity.ThermalConductivityGasMixture
(thermo.viscosity.ViscosityGas method),
method), 993 1074
test_method_validity() test_method_validity_P()
(thermo.thermal_conductivity.ThermalConductivityLiquid (thermo.viscosity.ViscosityLiquid method),
method), 984 1071
test_method_validity() test_method_validity_P()
(thermo.thermal_conductivity.ThermalConductivityLiquidMixture
(thermo.volume.VolumeGas method), 1086
method), 991 test_method_validity_P()
test_method_validity() (thermo.volume.VolumeLiquid method), 1083
(thermo.utils.TDependentProperty method), test_property_validity()
1045 (thermo.utils.MixtureProperty class method),
test_method_validity() 1061
(thermo.utils.TPDependentProperty method), test_property_validity()
1054 (thermo.utils.TDependentProperty class
test_method_validity() method), 1045
(thermo.vapor_pressure.SublimationPressure test_property_validity()
method), 1066 (thermo.utils.TPDependentProperty class
test_method_validity() method), 1054
(thermo.vapor_pressure.VaporPressure Tflashs (thermo.equilibrium.EquilibriumState prop-
method), 1064 erty), 497
test_method_validity() Tflashs (thermo.phases.Phase property), 781
(thermo.viscosity.ViscosityGas method), Thallium_atom_count_flow()
1074 (thermo.equilibrium.EquilibriumState method),
test_method_validity() 497
(thermo.viscosity.ViscosityGasMixture Thallium_atom_count_flow() (thermo.phases.Phase
method), 1078 method), 781
test_method_validity() Thallium_atom_flow()
(thermo.viscosity.ViscosityLiquid method), (thermo.equilibrium.EquilibriumState method),
1070 497
test_method_validity() Thallium_atom_flow() (thermo.phases.Phase
(thermo.viscosity.ViscosityLiquidMixture method), 781

1282 Index
 thermo Documentation, Release 0.2.24

Thallium_atom_fraction() thermo.activity
(thermo.equilibrium.EquilibriumState method), module, 51
497 thermo.bulk
Thallium_atom_fraction() (thermo.phases.Phase module, 62
method), 781 thermo.chemical
Thallium_atom_mass_flow() module, 76
(thermo.equilibrium.EquilibriumState method), thermo.chemical_package
497 module, 115
Thallium_atom_mass_flow() (thermo.phases.Phase thermo.datasheet
method), 781 module, 129
Thallium_atom_mass_fraction() thermo.electrochem
(thermo.equilibrium.EquilibriumState method), module, 130
497 thermo.eos
Thallium_atom_mass_fraction() module, 151
(thermo.phases.Phase method), 781 thermo.eos_alpha_functions
thermal_conductivity_gas_methods (in module module, 375
thermo.thermal_conductivity), 989 thermo.eos_mix
thermal_conductivity_gas_methods_P (in module module, 256
thermo.thermal_conductivity), 989 thermo.eos_mix_methods
thermal_conductivity_gas_mixture_methods (in module, 357
module thermo.thermal_conductivity), 994 thermo.eos_volume
thermal_conductivity_liquid_methods (in module module, 362
thermo.thermal_conductivity), 985 thermo.equilibrium
thermal_conductivity_liquid_methods_P (in mod- module, 402
ule thermo.thermal_conductivity), 985 thermo.flash
thermal_conductivity_liquid_mixture_methods module, 559
(in module thermo.thermal_conductivity), 991 thermo.functional_groups
thermal_conductivity_Magomedov() (in module module, 572
thermo.electrochem), 138 thermo.group_contribution.fedors
thermal_diffusivity() module, 1126
(thermo.equilibrium.EquilibriumState method), thermo.group_contribution.joback
557 module, 1115
thermal_diffusivity() (thermo.phases.Phase thermo.group_contribution.wilson_jasperson
method), 853 module, 1127
ThermalConductivityGas (class in thermo.heat_capacity
thermo.thermal_conductivity), 986 module, 605
ThermalConductivityGases thermo.interaction_parameters
(thermo.equilibrium.EquilibriumState prop- module, 623
erty), 497 thermo.interface
ThermalConductivityGasMixture (class in module, 618
thermo.thermal_conductivity), 992 thermo.law
ThermalConductivityGasMixture module, 627
(thermo.equilibrium.EquilibriumState prop- thermo.mixture
erty), 497 module, 638
ThermalConductivityLiquid (class in thermo.nrtl
thermo.thermal_conductivity), 981 module, 629
ThermalConductivityLiquidMixture (class in thermo.permittivity
thermo.thermal_conductivity), 990 module, 680
ThermalConductivityLiquidMixture thermo.phase_change
(thermo.equilibrium.EquilibriumState prop- module, 890
erty), 498 thermo.phase_identification
ThermalConductivityLiquids module, 895
(thermo.equilibrium.EquilibriumState prop- thermo.phases
erty), 498 module, 682

Index 1283
thermo Documentation, Release 0.2.24

thermo.property_package method), 781

module, 895 Thulium_atom_flow()
thermo.regular_solution (thermo.equilibrium.EquilibriumState method),
module, 907 498
thermo.stream Thulium_atom_flow() (thermo.phases.Phase method),
module, 912 781
thermo.thermal_conductivity Thulium_atom_fraction()
module, 981 (thermo.equilibrium.EquilibriumState method),
thermo.unifac 498
module, 994 Thulium_atom_fraction() (thermo.phases.Phase
thermo.uniquac method), 782
module, 1105 Thulium_atom_mass_flow()
thermo.utils (thermo.equilibrium.EquilibriumState method),
module, 1032 498
thermo.vapor_pressure Thulium_atom_mass_flow() (thermo.phases.Phase
module, 1062 method), 782
thermo.viscosity Thulium_atom_mass_fraction()
module, 1067 (thermo.equilibrium.EquilibriumState method),
thermo.volume 498
module, 1079 Thulium_atom_mass_fraction()
thermo.wilson (thermo.phases.Phase method), 782
module, 1094 Tin_atom_count_flow()
Thetas() (thermo.unifac.UNIFAC method), 1000 (thermo.equilibrium.EquilibriumState method),
thetas() (thermo.uniquac.UNIQUAC method), 1113 498
Thetas_pure() (thermo.unifac.UNIFAC method), 1000 Tin_atom_count_flow() (thermo.phases.Phase
Thorium_atom_count_flow() method), 782
(thermo.equilibrium.EquilibriumState method), Tin_atom_flow() (thermo.equilibrium.EquilibriumState
498 method), 498
Thorium_atom_count_flow() (thermo.phases.Phase Tin_atom_flow() (thermo.phases.Phase method), 782
method), 781 Tin_atom_fraction()
Thorium_atom_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 498
498 Tin_atom_fraction() (thermo.phases.Phase method),
Thorium_atom_flow() (thermo.phases.Phase method), 782
781 Tin_atom_mass_flow()
Thorium_atom_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 498
498 Tin_atom_mass_flow() (thermo.phases.Phase
Thorium_atom_fraction() (thermo.phases.Phase method), 782
method), 781 Tin_atom_mass_fraction()
Thorium_atom_mass_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 498
498 Tin_atom_mass_fraction() (thermo.phases.Phase
Thorium_atom_mass_flow() (thermo.phases.Phase method), 782
method), 781 Titanium_atom_count_flow()
Thorium_atom_mass_fraction() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 498
498 Titanium_atom_count_flow() (thermo.phases.Phase
Thorium_atom_mass_fraction() method), 782
(thermo.phases.Phase method), 781 Titanium_atom_flow()
Thulium_atom_count_flow() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 498
498 Titanium_atom_flow() (thermo.phases.Phase
Thulium_atom_count_flow() (thermo.phases.Phase method), 782

1284 Index
 thermo Documentation, Release 0.2.24

Titanium_atom_fraction() attribute), 617

(thermo.equilibrium.EquilibriumState method), Tmin (thermo.interface.SurfaceTensionMixture attribute),
498 622
Titanium_atom_fraction() (thermo.phases.Phase Tmin (thermo.permittivity.PermittivityLiquid property),
method), 782 681
Titanium_atom_mass_flow() Tmin (thermo.thermal_conductivity.ThermalConductivityGasMixture
(thermo.equilibrium.EquilibriumState method), attribute), 993
499 Tmin (thermo.thermal_conductivity.ThermalConductivityLiquid
Titanium_atom_mass_flow() (thermo.phases.Phase property), 983
method), 782 Tmin (thermo.utils.MixtureProperty attribute), 1056
Titanium_atom_mass_fraction() Tmin (thermo.viscosity.ViscosityGas property), 1073
(thermo.equilibrium.EquilibriumState method), Tmin (thermo.viscosity.ViscosityGasMixture attribute),
499 1078
Titanium_atom_mass_fraction() Tmin (thermo.viscosity.ViscosityLiquid property), 1070
(thermo.phases.Phase method), 782 Tmin (thermo.viscosity.ViscosityLiquidMixture attribute),
Tm() (thermo.group_contribution.joback.Joback static 1076
method), 1122 Tmin (thermo.volume.VolumeGas property), 1085
Tmax (thermo.heat_capacity.HeatCapacityGasMixture Tmin (thermo.volume.VolumeGasMixture attribute), 1091
attribute), 615 Tmin (thermo.volume.VolumeLiquid property), 1081
Tmax (thermo.heat_capacity.HeatCapacityLiquidMixture Tmin (thermo.volume.VolumeLiquidMixture attribute),
attribute), 614 1089
Tmax (thermo.heat_capacity.HeatCapacitySolidMixture Tmin (thermo.volume.VolumeSolidMixture attribute),
attribute), 617 1093
Tmax (thermo.interface.SurfaceTensionMixture attribute), Tms (thermo.equilibrium.EquilibriumState property), 499
622 Tms (thermo.phases.Phase property), 782
Tmax (thermo.permittivity.PermittivityLiquid property), to() (thermo.eos.GCEOS method), 200
681 to() (thermo.eos_mix.GCEOSMIX method), 295
Tmax (thermo.thermal_conductivity.ThermalConductivityGasMixture
to() (thermo.phases.Phase method), 853
attribute), 993 to() (thermo.phases.VirialCSP method), 879
Tmax (thermo.thermal_conductivity.ThermalConductivityLiquid
to_mechanical_critical_point()
property), 983 (thermo.eos_mix.GCEOSMIX method), 300
Tmax (thermo.utils.MixtureProperty attribute), 1056 to_PV() (thermo.eos.GCEOS method), 200
Tmax (thermo.viscosity.ViscosityGas property), 1073 to_PV() (thermo.eos_mix.GCEOSMIX method), 296
Tmax (thermo.viscosity.ViscosityGasMixture attribute), to_PV_zs() (thermo.eos_mix.GCEOSMIX method), 296
1078 to_T_xs() (thermo.activity.IdealSolution method), 61
Tmax (thermo.viscosity.ViscosityLiquid property), 1069 to_T_xs() (thermo.nrtl.NRTL method), 632
Tmax (thermo.viscosity.ViscosityLiquidMixture attribute), to_T_xs() (thermo.regular_solution.RegularSolution
1075 method), 911
Tmax (thermo.volume.VolumeGas property), 1085 to_T_xs() (thermo.unifac.UNIFAC method), 1017
Tmax (thermo.volume.VolumeGasMixture attribute), 1091 to_T_xs() (thermo.uniquac.UNIQUAC method), 1113
Tmax (thermo.volume.VolumeLiquid property), 1081 to_T_xs() (thermo.wilson.Wilson method), 1103
Tmax (thermo.volume.VolumeLiquidMixture attribute), to_TP() (thermo.eos.GCEOS method), 201
1089 to_TP() (thermo.eos_mix.GCEOSMIX method), 297
Tmax (thermo.volume.VolumeSolidMixture attribute), to_TP_zs() (thermo.eos_mix.GCEOSMIX method), 298
1093 to_TP_zs() (thermo.phases.CEOSGas method), 865
Tmc() (thermo.bulk.Bulk method), 67 to_TP_zs() (thermo.phases.HelmholtzEOS method),
Tmc() (thermo.equilibrium.EquilibriumState method), 887
499 to_TP_zs() (thermo.phases.Phase method), 853
Tmc() (thermo.phases.Phase method), 782 to_TP_zs_fast() (thermo.eos_mix.GCEOSMIX
Tmin (thermo.heat_capacity.HeatCapacityGasMixture method), 299
attribute), 615 to_TPV_pure() (thermo.eos_mix.GCEOSMIX method),
Tmin (thermo.heat_capacity.HeatCapacityLiquidMixture 298
attribute), 614 to_TV() (thermo.eos.GCEOS method), 201
Tmin (thermo.heat_capacity.HeatCapacitySolidMixture to_TV() (thermo.eos_mix.GCEOSMIX method), 299

Index 1285
thermo Documentation, Release 0.2.24

TP_dependent_property() 396
(thermo.utils.TPDependentProperty method), Twu91_alpha_pure() (in module
1048 thermo.eos_alpha_functions), 401
TP_dependent_property_derivative_P() TWUPR (class in thermo.eos), 219
(thermo.utils.TPDependentProperty method), TwuPR95_a_alpha (class in
1048 thermo.eos_alpha_functions), 397
TP_dependent_property_derivative_T() TWUPRMIX (class in thermo.eos_mix), 315
(thermo.utils.TPDependentProperty method), TWUSRK (class in thermo.eos), 231
1048 TwuSRK95_a_alpha (class in
TP_or_T_dependent_property() thermo.eos_alpha_functions), 399
(thermo.utils.TPDependentProperty method), TWUSRKMIX (class in thermo.eos_mix), 329
1049
TP_zs_ws_cached (thermo.utils.MixtureProperty U
attribute), 1056 U (thermo.chemical.Chemical property), 96
TPDependentProperty (class in thermo.utils), 1046 u (thermo.eos_mix.PSRKMixingRules attribute), 356
translated (thermo.eos_mix.GCEOSMIX attribute), U (thermo.mixture.Mixture property), 660
300 U (thermo.stream.StreamArgs property), 979
Trebble_Bishnoi_a_alpha (class in U() (thermo.equilibrium.EquilibriumState method), 499
thermo.eos_alpha_functions), 395 U() (thermo.phases.Phase method), 783
Trebble_Bishnoi_alpha_pure() (in module U_dep() (thermo.equilibrium.EquilibriumState method),
thermo.eos_alpha_functions), 401 500
Tsat() (thermo.chemical.Chemical method), 96 U_dep() (thermo.phases.Phase method), 783
Tsat() (thermo.eos.GCEOS method), 172 U_dep_flow() (thermo.equilibrium.EquilibriumState
Tts (thermo.equilibrium.EquilibriumState property), 499 method), 500
Tts (thermo.phases.Phase property), 782 U_dep_flow() (thermo.phases.Phase method), 783
Tungsten_atom_count_flow() U_dep_g (thermo.eos.GCEOS property), 172
(thermo.equilibrium.EquilibriumState method), U_dep_l (thermo.eos.GCEOS property), 172
499 U_dep_mass() (thermo.equilibrium.EquilibriumState
Tungsten_atom_count_flow() (thermo.phases.Phase method), 500
method), 782 U_dep_mass() (thermo.phases.Phase method), 784
Tungsten_atom_flow() U_flow() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 500
499 U_flow() (thermo.phases.Phase method), 784
Tungsten_atom_flow() (thermo.phases.Phase U_formation_ideal_gas()
method), 782 (thermo.equilibrium.EquilibriumState method),
Tungsten_atom_fraction() 500
(thermo.equilibrium.EquilibriumState method), U_formation_ideal_gas() (thermo.phases.Phase
499 method), 784
Tungsten_atom_fraction() (thermo.phases.Phase U_formation_ideal_gas_mass()
method), 783 (thermo.equilibrium.EquilibriumState method),
Tungsten_atom_mass_flow() 501
(thermo.equilibrium.EquilibriumState method), U_formation_ideal_gas_mass()
499 (thermo.phases.Phase method), 784
Tungsten_atom_mass_flow() (thermo.phases.Phase U_ideal_gas() (thermo.equilibrium.EquilibriumState
method), 783 method), 501
Tungsten_atom_mass_fraction() U_ideal_gas() (thermo.phases.Phase method), 784
(thermo.equilibrium.EquilibriumState method), U_ideal_gas_mass() (thermo.equilibrium.EquilibriumState
499 method), 501
Tungsten_atom_mass_fraction() U_ideal_gas_mass() (thermo.phases.Phase method),
(thermo.phases.Phase method), 783 784
TWAs (thermo.equilibrium.EquilibriumState property), U_mass (thermo.stream.StreamArgs property), 979
495 U_mass() (thermo.equilibrium.EquilibriumState
TWAs (thermo.phases.Phase property), 779 method), 501
Twu91_a_alpha (class in thermo.eos_alpha_functions), U_mass() (thermo.phases.Phase method), 784

1286 Index
 thermo Documentation, Release 0.2.24

U_reactive() (thermo.equilibrium.EquilibriumState units (thermo.heat_capacity.HeatCapacityLiquidMixture

method), 501 attribute), 615
U_reactive() (thermo.phases.Phase method), 785 units (thermo.heat_capacity.HeatCapacitySolid at-
U_reactive_mass() (thermo.equilibrium.EquilibriumState tribute), 613
method), 501 units (thermo.heat_capacity.HeatCapacitySolidMixture
U_reactive_mass() (thermo.phases.Phase method), attribute), 618
785 units (thermo.interface.SurfaceTension attribute), 620
UFIP (in module thermo.unifac), 1024 units (thermo.interface.SurfaceTensionMixture at-
UFLs (thermo.equilibrium.EquilibriumState property), tribute), 623
499 units (thermo.permittivity.PermittivityLiquid attribute),
UFLs (thermo.phases.Phase property), 783 682
UFMG (in module thermo.unifac), 1024 units (thermo.phase_change.EnthalpySublimation at-
UFSG (in module thermo.unifac), 1024 tribute), 895
Um (thermo.chemical.Chemical property), 97 units (thermo.phase_change.EnthalpyVaporization at-
Um (thermo.mixture.Mixture property), 660 tribute), 893
UNIFAC (class in thermo.unifac), 994 units (thermo.thermal_conductivity.ThermalConductivityGas
UNIFAC_Dortmund_groups (thermo.chemical.Chemical attribute), 989
property), 96 units (thermo.thermal_conductivity.ThermalConductivityGasMixture
UNIFAC_Dortmund_groups attribute), 994
(thermo.equilibrium.EquilibriumState prop- units (thermo.thermal_conductivity.ThermalConductivityLiquid
erty), 499 attribute), 985
UNIFAC_Dortmund_groups (thermo.mixture.Mixture units (thermo.thermal_conductivity.ThermalConductivityLiquidMixture
property), 660 attribute), 991
UNIFAC_Dortmund_groups (thermo.phases.Phase prop- units (thermo.utils.MixtureProperty attribute), 1062
erty), 783 units (thermo.utils.TDependentProperty attribute), 1046
UNIFAC_gammas() (in module thermo.unifac), 1018 units (thermo.utils.TPDependentProperty attribute),
UNIFAC_group_assignment_DDBST() (in module 1054
thermo.unifac), 1023 units (thermo.vapor_pressure.SublimationPressure at-
UNIFAC_groups (thermo.chemical.Chemical property), tribute), 1067
96 units (thermo.vapor_pressure.VaporPressure attribute),
UNIFAC_groups (thermo.equilibrium.EquilibriumState 1065
property), 500 units (thermo.viscosity.ViscosityGas attribute), 1074
UNIFAC_groups (thermo.mixture.Mixture property), 660 units (thermo.viscosity.ViscosityGasMixture attribute),
UNIFAC_groups (thermo.phases.Phase property), 783 1078
UNIFAC_psi() (in module thermo.unifac), 1020 units (thermo.viscosity.ViscosityLiquid attribute), 1071
UNIFAC_Q (thermo.chemical.Chemical property), 96 units (thermo.viscosity.ViscosityLiquidMixture at-
UNIFAC_Qs (thermo.equilibrium.EquilibriumState prop- tribute), 1076
erty), 500 units (thermo.volume.VolumeGas attribute), 1086
UNIFAC_Qs (thermo.mixture.Mixture property), 660 units (thermo.volume.VolumeGasMixture attribute),
UNIFAC_Qs (thermo.phases.Phase property), 783 1092
UNIFAC_R (thermo.chemical.Chemical property), 96 units (thermo.volume.VolumeLiquid attribute), 1083
UNIFAC_RQ() (in module thermo.unifac), 1021 units (thermo.volume.VolumeLiquidMixture attribute),
UNIFAC_Rs (thermo.equilibrium.EquilibriumState prop- 1090
erty), 500 units (thermo.volume.VolumeSolid attribute), 1088
UNIFAC_Rs (thermo.mixture.Mixture property), 660 units (thermo.volume.VolumeSolidMixture attribute),
UNIFAC_Rs (thermo.phases.Phase property), 783 1094
UNIQUAC (class in thermo.uniquac), 1105 update() (thermo.stream.StreamArgs method), 981
UNIQUAC_gammas() (in module thermo.uniquac), 1114 Uranium_atom_count_flow()
units (thermo.heat_capacity.HeatCapacityGas at- (thermo.equilibrium.EquilibriumState method),
tribute), 611 501
units (thermo.heat_capacity.HeatCapacityGasMixture Uranium_atom_count_flow() (thermo.phases.Phase
attribute), 616 method), 785
units (thermo.heat_capacity.HeatCapacityLiquid Uranium_atom_flow()
attribute), 608 (thermo.equilibrium.EquilibriumState method),

Index 1287
thermo Documentation, Release 0.2.24

501 V_liquid_ref() (thermo.equilibrium.EquilibriumState

Uranium_atom_flow() (thermo.phases.Phase method), method), 503
785 V_liquid_ref() (thermo.phases.Phase method), 787
Uranium_atom_fraction() V_liquids_ref() (thermo.equilibrium.EquilibriumState
(thermo.equilibrium.EquilibriumState method), method), 503
501 V_mass() (thermo.equilibrium.EquilibriumState
Uranium_atom_fraction() (thermo.phases.Phase method), 503
method), 785 V_mass() (thermo.phases.Phase method), 787
Uranium_atom_mass_flow() V_MAX_FIXED (thermo.phases.Phase attribute), 785
(thermo.equilibrium.EquilibriumState method), V_MIN_FIXED (thermo.phases.Phase attribute), 785
501 V_over_F (thermo.mixture.Mixture attribute), 660
Uranium_atom_mass_flow() (thermo.phases.Phase V_phi_consistency() (thermo.phases.Phase method),
method), 785 787
Uranium_atom_mass_fraction() valid_methods() (thermo.utils.TDependentProperty
(thermo.equilibrium.EquilibriumState method), method), 1046
502 valid_methods() (thermo.utils.TPDependentProperty
Uranium_atom_mass_fraction() method), 1054
(thermo.phases.Phase method), 785 valid_methods_P() (thermo.utils.TPDependentProperty
method), 1054
V validate_table() (thermo.interaction_parameters.InteractionParameterD
V (thermo.stream.StreamArgs property), 979 method), 626
V() (thermo.bulk.Bulk method), 67 value() (thermo.equilibrium.EquilibriumState method),
V() (thermo.equilibrium.EquilibriumState method), 502 557
V() (thermo.phases.Phase method), 785 value() (thermo.phases.Phase method), 854
V() (thermo.phases.VirialGas method), 870 value() (thermo.stream.StreamArgs method), 981
V_dep() (thermo.equilibrium.EquilibriumState method), Van_der_Waals_area (thermo.chemical.Chemical
502 property), 97
V_dep() (thermo.phases.Phase method), 785 Van_der_Waals_area() (in module thermo.unifac),
V_dep_g (thermo.eos.GCEOS property), 172 1022
V_dep_l (thermo.eos.GCEOS property), 173 Van_der_Waals_areas
V_from_phi() (thermo.phases.Phase method), 785 (thermo.equilibrium.EquilibriumState prop-
V_g_mpmath (thermo.eos.GCEOS property), 173 erty), 503
V_g_sat() (thermo.eos.GCEOS method), 173 Van_der_Waals_areas (thermo.mixture.Mixture prop-
V_gas() (thermo.equilibrium.EquilibriumState method), erty), 660
502 Van_der_Waals_areas (thermo.phases.Phase prop-
V_gas() (thermo.phases.Phase method), 786 erty), 787
V_gas_normal() (thermo.equilibrium.EquilibriumState Van_der_Waals_volume (thermo.chemical.Chemical
method), 502 property), 97
V_gas_normal() (thermo.phases.Phase method), 786 Van_der_Waals_volume() (in module thermo.unifac),
V_gas_standard() (thermo.equilibrium.EquilibriumState 1022
method), 502 Van_der_Waals_volumes
V_gas_standard() (thermo.phases.Phase method), 786 (thermo.equilibrium.EquilibriumState prop-
V_ideal_gas() (thermo.equilibrium.EquilibriumState erty), 503
method), 503 Van_der_Waals_volumes (thermo.mixture.Mixture
V_ideal_gas() (thermo.phases.Phase method), 786 property), 661
V_iter() (thermo.bulk.Bulk method), 67 Van_der_Waals_volumes (thermo.phases.Phase prop-
V_iter() (thermo.equilibrium.EquilibriumState erty), 787
method), 503 Vanadium_atom_count_flow()
V_iter() (thermo.phases.CEOSGas method), 864 (thermo.equilibrium.EquilibriumState method),
V_iter() (thermo.phases.HelmholtzEOS method), 886 504
V_iter() (thermo.phases.Phase method), 786 Vanadium_atom_count_flow() (thermo.phases.Phase
V_l_mpmath (thermo.eos.GCEOS property), 173 method), 787
V_l_sat() (thermo.eos.GCEOS method), 173 Vanadium_atom_flow()
(thermo.equilibrium.EquilibriumState method),

1288 Index
 thermo Documentation, Release 0.2.24

504 VF_calc (thermo.equilibrium.EquilibriumState prop-

Vanadium_atom_flow() (thermo.phases.Phase erty), 502
method), 787 VF_calc (thermo.phases.Phase property), 785
Vanadium_atom_fraction() VF_calc (thermo.stream.StreamArgs property), 980
(thermo.equilibrium.EquilibriumState method), Vfgs (thermo.stream.StreamArgs property), 980
504 Vfgs() (thermo.equilibrium.EquilibriumState method),
Vanadium_atom_fraction() (thermo.phases.Phase 504
method), 787 Vfgs() (thermo.mixture.Mixture method), 661
Vanadium_atom_mass_flow() Vfgs() (thermo.phases.Phase method), 788
(thermo.equilibrium.EquilibriumState method), Vfgs_calc (thermo.equilibrium.EquilibriumState prop-
504 erty), 504
Vanadium_atom_mass_flow() (thermo.phases.Phase Vfgs_calc (thermo.phases.Phase property), 788
method), 787 Vfls (thermo.stream.StreamArgs property), 980
Vanadium_atom_mass_fraction() Vfls() (thermo.equilibrium.EquilibriumState method),
(thermo.equilibrium.EquilibriumState method), 504
504 Vfls() (thermo.mixture.Mixture method), 661
Vanadium_atom_mass_fraction() Vfls() (thermo.phases.Phase method), 788
(thermo.phases.Phase method), 787 Vfls_calc (thermo.equilibrium.EquilibriumState prop-
vapor_pressure_methods (in module erty), 504
thermo.vapor_pressure), 1065 Vfls_calc (thermo.phases.Phase property), 788
vapor_score_Bennett_Schmidt() (in module Vfls_calc (thermo.stream.StreamArgs property), 980
thermo.phase_identification), 906 VirialCSP (class in thermo.phases), 874
vapor_score_PIP() (in module VirialGas (class in thermo.phases), 867
thermo.phase_identification), 905 Vis() (thermo.unifac.UNIFAC method), 1001
vapor_score_Poling() (in module Vis_modified() (thermo.unifac.UNIFAC method),
thermo.phase_identification), 904 1001
vapor_score_Tpc() (in module viscosity_gas_methods (in module thermo.viscosity),
thermo.phase_identification), 900 1074
vapor_score_Tpc_Vpc() (in module viscosity_gas_methods_P (in module
thermo.phase_identification), 902 thermo.viscosity), 1074
vapor_score_Tpc_weighted() (in module viscosity_gas_mixture_methods (in module
thermo.phase_identification), 902 thermo.viscosity), 1079
vapor_score_traces() (in module viscosity_liquid_methods (in module
thermo.phase_identification), 900 thermo.viscosity), 1071
vapor_score_Vpc() (in module viscosity_liquid_methods_P (in module
thermo.phase_identification), 901 thermo.viscosity), 1071
vapor_score_Wilson() (in module viscosity_liquid_mixture_methods (in module
thermo.phase_identification), 903 thermo.viscosity), 1076
VaporPressure (class in thermo.vapor_pressure), 1062 ViscosityGas (class in thermo.viscosity), 1071
VaporPressures (thermo.equilibrium.EquilibriumState ViscosityGases (thermo.equilibrium.EquilibriumState
property), 504 property), 504
Vc (thermo.eos.GCEOS property), 173 ViscosityGasMixture (class in thermo.viscosity), 1077
Vc() (thermo.group_contribution.joback.Joback static ViscosityGasMixture
method), 1123 (thermo.equilibrium.EquilibriumState prop-
Vcs (thermo.equilibrium.EquilibriumState property), 504 erty), 504
Vcs (thermo.phases.Phase property), 788 ViscosityLiquid (class in thermo.viscosity), 1067
VDI_PPDS (in module thermo.thermal_conductivity), 985 ViscosityLiquidMixture (class in thermo.viscosity),
VDI_TABULAR (in module thermo.thermal_conductivity), 1075
985 ViscosityLiquidMixture
VDW (class in thermo.eos), 241 (thermo.equilibrium.EquilibriumState prop-
VDWMIX (class in thermo.eos_mix), 344 erty), 504
VF (thermo.equilibrium.EquilibriumState property), 502 ViscosityLiquids (thermo.equilibrium.EquilibriumState
VF (thermo.phases.Phase property), 785 property), 504
VF (thermo.stream.StreamArgs property), 979 VL_ID_METHODS (in module

Index 1289
thermo Documentation, Release 0.2.24

thermo.phase_identification), 898 volume_solutions() (thermo.eos.IG static method),

Vls() (thermo.equilibrium.EquilibriumState method), 250
504 volume_solutions_a1() (in module
Vls() (thermo.phases.Phase method), 788 thermo.eos_volume), 365
Vm (thermo.chemical.Chemical property), 97 volume_solutions_a2() (in module
Vm (thermo.mixture.Mixture property), 661 thermo.eos_volume), 366
Vmc() (thermo.bulk.Bulk method), 67 volume_solutions_Cardano() (in module
Vmc() (thermo.equilibrium.EquilibriumState method), thermo.eos_volume), 363
505 volume_solutions_fast() (in module
Vmc() (thermo.phases.Phase method), 788 thermo.eos_volume), 364
Vmg (thermo.chemical.Chemical property), 97 volume_solutions_full() (thermo.eos.GCEOS static
Vmg (thermo.mixture.Mixture property), 662 method), 203
Vmg_ideal (thermo.chemical.Chemical property), 98 volume_solutions_halley() (in module
Vmg_STP (thermo.mixture.Mixture property), 662 thermo.eos_volume), 369
Vmg_STPs (thermo.equilibrium.EquilibriumState prop- volume_solutions_ideal() (in module
erty), 505 thermo.eos_volume), 368
Vmg_STPs (thermo.phases.Phase property), 788 volume_solutions_mp() (thermo.eos.GCEOS static
Vmgs (thermo.mixture.Mixture property), 662 method), 204
Vml (thermo.chemical.Chemical property), 98 volume_solutions_mpmath() (in module
Vml (thermo.mixture.Mixture property), 662 thermo.eos_volume), 372
Vml_60Fs (thermo.equilibrium.EquilibriumState prop- volume_solutions_mpmath_float() (in module
erty), 505 thermo.eos_volume), 373
Vml_60Fs (thermo.phases.Phase property), 788 volume_solutions_NR() (in module
Vml_STP (thermo.mixture.Mixture property), 662 thermo.eos_volume), 369
Vml_STPs (thermo.equilibrium.EquilibriumState prop- volume_solutions_NR_low_P() (in module
erty), 505 thermo.eos_volume), 370
Vml_STPs (thermo.phases.Phase property), 788 volume_solutions_numpy() (in module
Vml_Tms (thermo.equilibrium.EquilibriumState prop- thermo.eos_volume), 367
erty), 505 volume_solutions_sympy() (in module
Vml_Tms (thermo.phases.Phase property), 789 thermo.eos_volume), 373
Vmls (thermo.mixture.Mixture property), 663 VolumeGas (class in thermo.volume), 1083
Vms (thermo.chemical.Chemical property), 98 VolumeGases (thermo.equilibrium.EquilibriumState
Vms (thermo.mixture.Mixture attribute), 663 property), 505
Vms_Tms (thermo.equilibrium.EquilibriumState prop- VolumeGasMixture (class in thermo.volume), 1090
erty), 505 VolumeGasMixture (thermo.equilibrium.EquilibriumState
Vms_Tms (thermo.phases.Phase property), 789 property), 505
Vmss (thermo.mixture.Mixture property), 663 VolumeLiquid (class in thermo.volume), 1079
volume_error() (thermo.eos.GCEOS method), 202 VolumeLiquidMixture (class in thermo.volume), 1088
volume_errors() (thermo.eos.GCEOS method), 202 VolumeLiquidMixture
volume_gas_methods (in module thermo.volume), 1086 (thermo.equilibrium.EquilibriumState prop-
volume_gas_mixture_methods (in module erty), 505
thermo.volume), 1092 VolumeLiquids (thermo.equilibrium.EquilibriumState
volume_liquid_methods (in module thermo.volume), property), 505
1083 VolumeSolid (class in thermo.volume), 1087
volume_liquid_methods_P (in module VolumeSolidMixture (class in thermo.volume), 1092
thermo.volume), 1083 VolumeSolidMixture (thermo.equilibrium.EquilibriumState
volume_liquid_mixture_methods (in module property), 506
thermo.volume), 1090 VolumeSolids (thermo.equilibrium.EquilibriumState
volume_solid_methods (in module thermo.volume), property), 506
1088 Vs_mpmath() (thermo.eos.GCEOS method), 173
volume_solid_mixture_methods (in module Vss() (thermo.equilibrium.EquilibriumState method),
thermo.volume), 1094 506
volume_solutions() (thermo.eos.GCEOS static Vss() (thermo.phases.Phase method), 789
method), 203 VTPRIP (in module thermo.unifac), 1031

1290 Index
 thermo Documentation, Release 0.2.24

VTPRMG (in module thermo.unifac), 1031 Wobbe_index_lower_standard()

VTPRSG (in module thermo.unifac), 1031 (thermo.phases.Phase method), 790
Wobbe_index_mass() (thermo.equilibrium.EquilibriumState
W method), 507
water_index (thermo.equilibrium.EquilibriumState Wobbe_index_mass() (thermo.phases.Phase method),
property), 558 790
water_molar_weight() Wobbe_index_normal()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
558 507
water_molar_weight() (thermo.phases.Phase Wobbe_index_normal() (thermo.phases.Phase
method), 854 method), 790
water_partial_pressure() Wobbe_index_standard()
(thermo.equilibrium.EquilibriumState method), (thermo.equilibrium.EquilibriumState method),
558 507
water_partial_pressure() (thermo.phases.Phase Wobbe_index_standard() (thermo.phases.Phase
method), 854 method), 790
water_phase (thermo.equilibrium.EquilibriumState ws (thermo.stream.StreamArgs property), 981
property), 558 ws() (thermo.equilibrium.EquilibriumState method), 558
water_phase_index (thermo.equilibrium.EquilibriumStatews() (thermo.phases.Phase method), 854
property), 558 ws_calc (thermo.equilibrium.EquilibriumState prop-
Watson_exponent (thermo.phase_change.EnthalpyVaporization erty), 558
attribute), 892 ws_calc (thermo.phases.Phase property), 854
Weber() (thermo.chemical.Chemical method), 98 ws_calc (thermo.stream.StreamArgs property), 981
Weber() (thermo.mixture.Mixture method), 663 ws_no_water() (thermo.equilibrium.EquilibriumState
Wilson (class in thermo.wilson), 1094 method), 558
Wilson_gammas() (in module thermo.wilson), 1103 ws_no_water() (thermo.phases.Phase method), 854
wilson_gammas_binaries() (in module
thermo.wilson), 1104 X
Wilson_Jasperson() (in module Xenon_atom_count_flow()
thermo.group_contribution), 1127 (thermo.equilibrium.EquilibriumState method),
with_new_constants() 507
(thermo.chemical_package.ChemicalConstantsPackage
Xenon_atom_count_flow() (thermo.phases.Phase
method), 125 method), 790
Wobbe_index() (thermo.equilibrium.EquilibriumState Xenon_atom_flow() (thermo.equilibrium.EquilibriumState
method), 506 method), 507
Wobbe_index() (thermo.phases.Phase method), 789 Xenon_atom_flow() (thermo.phases.Phase method),
Wobbe_index_lower() 790
(thermo.equilibrium.EquilibriumState method), Xenon_atom_fraction()
506 (thermo.equilibrium.EquilibriumState method),
Wobbe_index_lower() (thermo.phases.Phase method), 507
789 Xenon_atom_fraction() (thermo.phases.Phase
Wobbe_index_lower_mass() method), 790
(thermo.equilibrium.EquilibriumState method), Xenon_atom_mass_flow()
506 (thermo.equilibrium.EquilibriumState method),
Wobbe_index_lower_mass() (thermo.phases.Phase 507
method), 789 Xenon_atom_mass_flow() (thermo.phases.Phase
Wobbe_index_lower_normal() method), 790
(thermo.equilibrium.EquilibriumState method), Xenon_atom_mass_fraction()
506 (thermo.equilibrium.EquilibriumState method),
Wobbe_index_lower_normal() (thermo.phases.Phase 507
method), 789 Xenon_atom_mass_fraction() (thermo.phases.Phase
Wobbe_index_lower_standard() method), 790
(thermo.equilibrium.EquilibriumState method), xs (thermo.activity.GibbsExcess attribute), 58
506 xs (thermo.mixture.Mixture attribute), 680

Index 1291
thermo Documentation, Release 0.2.24

Xs() (thermo.unifac.UNIFAC method), 1001 Yttrium_atom_mass_fraction()

Xs_pure() (thermo.unifac.UNIFAC method), 1001 (thermo.phases.Phase method), 791
Yu_Lu_a_alpha (class in thermo.eos_alpha_functions),
Y 400
ys (thermo.mixture.Mixture attribute), 680 Yu_Lu_alpha_pure() (in module
Ytterbium_atom_count_flow() thermo.eos_alpha_functions), 401
(thermo.equilibrium.EquilibriumState method),
507 Z
Ytterbium_atom_count_flow() Z (thermo.chemical.Chemical property), 98
(thermo.phases.Phase method), 790 Z (thermo.mixture.Mixture property), 663
Ytterbium_atom_flow() Z() (thermo.equilibrium.EquilibriumState method), 508
(thermo.equilibrium.EquilibriumState method), Z() (thermo.phases.Phase method), 791
507 Zc (thermo.eos.IG attribute), 249
Ytterbium_atom_flow() (thermo.phases.Phase Zc (thermo.eos.PR attribute), 209
method), 791 Zc (thermo.eos.RK attribute), 247
Ytterbium_atom_fraction() Zc (thermo.eos.SRK attribute), 229
(thermo.equilibrium.EquilibriumState method), Zc (thermo.eos.VDW attribute), 244
507 Zcs (thermo.equilibrium.EquilibriumState property), 508
Ytterbium_atom_fraction() (thermo.phases.Phase Zcs (thermo.phases.Phase property), 791
method), 791 Zg (thermo.chemical.Chemical property), 99
Ytterbium_atom_mass_flow() Zg (thermo.mixture.Mixture property), 663
(thermo.equilibrium.EquilibriumState method), Zg_STP (thermo.mixture.Mixture property), 664
508 Zgs (thermo.mixture.Mixture property), 664
Ytterbium_atom_mass_flow() (thermo.phases.Phase Zinc_atom_count_flow()
method), 791 (thermo.equilibrium.EquilibriumState method),
Ytterbium_atom_mass_fraction() 508
(thermo.equilibrium.EquilibriumState method), Zinc_atom_count_flow() (thermo.phases.Phase
508 method), 791
Ytterbium_atom_mass_fraction() Zinc_atom_flow() (thermo.equilibrium.EquilibriumState
(thermo.phases.Phase method), 791 method), 508
Yttrium_atom_count_flow() Zinc_atom_flow() (thermo.phases.Phase method), 791
(thermo.equilibrium.EquilibriumState method), Zinc_atom_fraction()
508 (thermo.equilibrium.EquilibriumState method),
Yttrium_atom_count_flow() (thermo.phases.Phase 508
method), 791 Zinc_atom_fraction() (thermo.phases.Phase
Yttrium_atom_flow() method), 791
(thermo.equilibrium.EquilibriumState method), Zinc_atom_mass_flow()
508 (thermo.equilibrium.EquilibriumState method),
Yttrium_atom_flow() (thermo.phases.Phase method), 508
791 Zinc_atom_mass_flow() (thermo.phases.Phase
Yttrium_atom_fraction() method), 791
(thermo.equilibrium.EquilibriumState method), Zinc_atom_mass_fraction()
508 (thermo.equilibrium.EquilibriumState method),
Yttrium_atom_fraction() (thermo.phases.Phase 508
method), 791 Zinc_atom_mass_fraction() (thermo.phases.Phase
Yttrium_atom_mass_flow() method), 791
(thermo.equilibrium.EquilibriumState method), Zirconium_atom_count_flow()
508 (thermo.equilibrium.EquilibriumState method),
Yttrium_atom_mass_flow() (thermo.phases.Phase 508
method), 791 Zirconium_atom_count_flow()
Yttrium_atom_mass_fraction() (thermo.phases.Phase method), 791
(thermo.equilibrium.EquilibriumState method), Zirconium_atom_flow()
508 (thermo.equilibrium.EquilibriumState method),
508

1292 Index
 thermo Documentation, Release 0.2.24

Zirconium_atom_flow() (thermo.phases.Phase
method), 791
Zirconium_atom_fraction()
(thermo.equilibrium.EquilibriumState method),
508
Zirconium_atom_fraction() (thermo.phases.Phase
method), 791
Zirconium_atom_mass_flow()
(thermo.equilibrium.EquilibriumState method),
508
Zirconium_atom_mass_flow() (thermo.phases.Phase
method), 792
Zirconium_atom_mass_fraction()
(thermo.equilibrium.EquilibriumState method),
509
Zirconium_atom_mass_fraction()
(thermo.phases.Phase method), 792
Zl (thermo.chemical.Chemical property), 99
Zl (thermo.mixture.Mixture property), 664
Zl_STP (thermo.mixture.Mixture property), 664
Zls (thermo.mixture.Mixture property), 664
Zmc() (thermo.bulk.Bulk method), 68
Zmc() (thermo.equilibrium.EquilibriumState method),
509
Zmc() (thermo.phases.Phase method), 792
Zs (thermo.chemical.Chemical property), 99
zs (thermo.equilibrium.EquilibriumState attribute), 558
zs (thermo.stream.EquilibriumStream attribute), 965
zs (thermo.stream.StreamArgs property), 981
zs_calc (thermo.equilibrium.EquilibriumState prop-
erty), 558
zs_calc (thermo.phases.Phase property), 854
zs_calc (thermo.stream.StreamArgs property), 981
zs_no_water() (thermo.equilibrium.EquilibriumState
method), 558
zs_no_water() (thermo.phases.Phase method), 854
Zss (thermo.mixture.Mixture property), 665

Index 1293