Forte Theory Manual

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Table of Contents
1. Forte Theory Manual Introduction ......................................................................................................... 1
2. Basic Governing Equations ..................................................................................................................... 3
2.1. Conservation Equations for Turbulent Reacting Flow ......................................................................... 3
2.1.1. Species Conservation Equation ................................................................................................. 4
2.1.2. Fluid Continuity Equation ......................................................................................................... 4
2.1.3. Momentum Conservation Equation .......................................................................................... 4
2.1.4. Energy Conservation Equation ................................................................................................. 5
2.1.5. Gas-phase Mixture Equation of State ........................................................................................ 5
2.1.6. Eulerian Two-Phase Flow Simulation ......................................................................................... 6
2.2. Turbulence Models ........................................................................................................................... 8
2.2.1. Reynolds-Averaged-Navier-Stokes (RANS) Approach ................................................................. 8
2.2.2. Large-Eddy Simulation Approach ........................................................................................... 10
2.3. Chemical Kinetics Formulation ........................................................................................................ 12
2.3.1. Optional Semi-empirical Soot Model ...................................................................................... 13
2.4. Turbulence-Kinetics Interaction Model ............................................................................................ 13
3. Boundary Conditions ............................................................................................................................ 15
3.1. Wall Boundaries .............................................................................................................................. 15
3.1.1. Wall Conditions for the Gas-phase Species and Fluid Continuity Equations .............................. 15
3.1.2. Wall Conditions for the Momentum Equation .......................................................................... 15
3.1.3. Wall Conditions for the Energy Equation ................................................................................. 17
3.1.3.1. Han-Reitz Model ............................................................................................................ 17
3.1.3.2. Amsden Model .............................................................................................................. 19
3.1.3.3. Frictional Heating .......................................................................................................... 19
3.1.4. Turbulence Model Wall Conditions .......................................................................................... 19
3.2. Inflow and Outflow Boundaries ....................................................................................................... 20
3.2.1. Velocity Inflow Boundaries ..................................................................................................... 20
3.2.2. Outflow Boundaries ............................................................................................................... 20
3.2.3. Pressure Inflow Boundaries ..................................................................................................... 20
3.2.4. Pressure Outflow Boundaries .................................................................................................. 21
3.3. Periodic Boundaries ........................................................................................................................ 21
3.4. Axis-of-Symmetry Boundaries ......................................................................................................... 21
4. Initial Conditions ................................................................................................................................... 23
4.1. Initialization of the Fluid Properties ................................................................................................. 23
4.2. Swirl Profiles ................................................................................................................................... 23
5. Discretization and Solution Methods ................................................................................................... 25
5.1. Discretization of the Governing Equations ....................................................................................... 25
5.1.1. Temporal Differencing Method ............................................................................................... 25
5.1.2. Spatial Differencing Method ................................................................................................... 26
5.2. SIMPLE Method .............................................................................................................................. 28
5.2.1. Convective Flux Discretization ................................................................................................ 29
5.3. Chemistry Solver Options ................................................................................................................ 29
5.3.1. Operator Splitting Method and Parallel Implementation ......................................................... 29
5.3.2. Dynamic Adaptive Chemistry ................................................................................................. 31
5.3.3. Dynamic Cell Clustering ......................................................................................................... 32
6. Spray Models ......................................................................................................................................... 35
6.1. Solid-Cone Spray Models ................................................................................................................ 35
6.1.1. Nozzle Flow Model ................................................................................................................. 35
6.1.1.1. Discharge coefficient ..................................................................................................... 36
6.1.1.2. Effective Injection Velocity and Effective Flow Exit Area .................................................. 37

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Theory Manual

6.1.1.3. Spray Angle ................................................................................................................... 38

6.1.1.4. Empirical Nozzle Discharge Coefficient and Spray Angle ................................................. 38
6.1.2. Kelvin-Helmholtz / Rayleigh-Taylor Breakup Model ................................................................. 39
6.1.2.1. Kelvin-Helmholtz Breakup ............................................................................................. 39
6.1.2.2. Rayleigh-Taylor Breakup ................................................................................................ 42
6.1.3. Unsteady Gas-Jet Model ......................................................................................................... 44
6.2. Hollow-Cone Spray Models ............................................................................................................. 46
6.2.1. Linearized Instability Sheet Atomization (LISA) Model ............................................................. 47
6.2.1.1. Film Formation .............................................................................................................. 47
6.2.1.2. Sheet Breakup ............................................................................................................... 48
6.2.1.3. Atomization .................................................................................................................. 49
6.2.2. Taylor-Analog-Breakup Model ................................................................................................ 49
6.3. Fan Spray Models ............................................................................................................................ 50
6.4. Droplet Collision and Coalescence Model ........................................................................................ 52
6.4.1. Radius of Influence (ROI) Collision Model ................................................................................ 54
6.4.2. Collision Mesh Model ............................................................................................................. 55
6.4.3. Adaptive Collision Mesh Model ............................................................................................... 55
6.5. Multi-Component Droplet Vaporization Model ................................................................................ 56
6.5.1. Liquid Phase Balance Equation ............................................................................................... 56
6.5.2. Governing Equations for Gas Phase ........................................................................................ 57
6.5.3. Vapor-Liquid Equilibrium ........................................................................................................ 57
6.5.4. Determination of Surface Temperature ................................................................................... 57
6.5.5. Modeling Boiling, Including Flash Boiling ................................................................................ 58
6.6. Wall Impingement Model ................................................................................................................ 59
6.6.1. Mass Fraction of Secondary Droplets ...................................................................................... 60
6.6.2. Size of Secondary Droplets ..................................................................................................... 60
6.6.3. Velocity of Secondary Droplets ............................................................................................... 60
6.7. Wall Film Model .............................................................................................................................. 61
6.7.1. Wall Film Governing Equations ............................................................................................... 62
6.7.2. Wall Separation Criterion ........................................................................................................ 62
7. Turbulent Flame Propagation Model .................................................................................................... 65
7.1. Discrete Particle Ignition Kernel Flame Model .................................................................................. 65
7.2. Autoignition-Induced Flame Propagation Model ............................................................................. 66
7.3. G-equation Model ........................................................................................................................... 66
7.3.1. General Formulation .............................................................................................................. 66
7.3.2. Laminar and Turbulent Flame Speed Correlations ................................................................... 67
7.3.2.1. Laminar Flame Speeds ................................................................................................... 67
7.3.2.1.1. Power-law Formulation ......................................................................................... 67
7.3.2.1.2. Laminar Flame Speed at Reference State ............................................................... 68
7.3.2.1.3. Temperature and Pressure Dependencies .............................................................. 68
7.3.2.1.4. Diluent Effect ........................................................................................................ 69
7.3.2.1.5. Laminar Flame Speed Through Table Look-up ........................................................ 69
7.3.2.2. Turbulent Flame Speeds ................................................................................................ 69
7.3.2.3. Turbulent Flame Brush Thickness ................................................................................... 70
7.3.3. Flame-front Heat Release Calculation ...................................................................................... 71
7.3.4. Post-flame and End Gas Kinetics ............................................................................................. 72
7.3.5. Flame Quench Model ............................................................................................................. 72
8. Method of Moments .............................................................................................................................. 73
8.1. Description and Properties of a Particle Population .......................................................................... 73
8.1.1. Moments of Particle-Size Distribution Functions ..................................................................... 73
8.1.2. Total Particle Number of a Particle Population ......................................................................... 74

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 Theory Manual

8.1.3. Total and Average Particle Mass .............................................................................................. 74

8.1.4. Total and Average Geometric Properties of a Particle Population ............................................. 75
9. Engine Crevice Model ............................................................................................................................ 77
9.1. Diagram and Assumptions .............................................................................................................. 77
9.1.1. Isentropic ............................................................................................................................... 78
9.1.2. Isothermal ............................................................................................................................. 78
9.2. Input Parameters ............................................................................................................................ 79
10. Radiation Heat Transfer Model ........................................................................................................... 81
10.1. Assumptions and Details ............................................................................................................... 81
Bibliography ............................................................................................................................................... 83

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List of Figures
4.1. Bessel-function swirl velocity profile ...................................................................................................... 24
5.1. The six points used to define the gradient of cell-centered quantity Q on cell face α . ............................ 27
6.1. Flow through nozzle passage ................................................................................................................ 36
6.2. KH/RT breakup model for solid-cone sprays ........................................................................................... 39
6.3. Two-step approach in implementing the KH breakup model .................................................................. 41
6.4. Unsteady gas-jet model ........................................................................................................................ 44
6.5. Jet velocity profile in the unsteady gas-jet model .................................................................................. 46
6.6. Modeled processes in a hollow-cone spray ............................................................................................ 47
6.7. Modeled processes in a fan spray, front view (left) and side view (right) .................................................. 51
6.8. Typical regime map for determining the collision outcome [47] ............................................................. 53
6.9. Wall impingement regimes ................................................................................................................... 59
6.10. Film separation from wall at an expanding corner ................................................................................ 63
7.1. Numerical description of the turbulent flame structure .......................................................................... 71
9.1. Schematic diagram of the crevice volumes and planes used in the model .............................................. 77

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List of Tables
2.1. Constants in the standard and RNG k - ε models[76] ............................................................................. 10
6.1. Definitions of the three curves presented in Figure 6.8:Typical regime map for determining the collision
outcome [47] ............................................................................................................................................. 53
7.1. Values for , , and in the Metghalchi formula ............................................................................. 68
9.1. Crevice model input parameter labels in user interface. ......................................................................... 79

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Chapter 1: Forte Theory Manual Introduction
The Ansys Forte CFD Package is designed for internal combustion engine design applications. The
modeling approach described in this Theory manual is therefore tailored to provide the most accurate
solutions possible for these applications, using computing resources that are practical for every-day
design activities. Ansys Forte takes advantage of well-established theoretical representations of 3-D
fluid flow, spray dynamics and combustion behavior.

The dynamics of spray combustion in diesel engines are controlled by both turbulent mixing dynamics
and fuel combustion kinetics. Spray dynamics and fuel vaporization are typically the dominant contrib-
utors to the creation of stratified fuel/air mixtures. Subsequently, the ignition and combustion chemical
kinetics are controlled by a complex network of reactions between fuel and air species under these
stratified conditions. Both spray dynamics and chemical kinetics contribute to source terms in the react-
ing-flow transport equations. For flame propagation in spark-ignition engine, combustion kinetics in
the end-gas also controls important phenomena, such as engine knocking and emissions production.
For advanced-concept engines that are based on compression-ignition strategies or dual-fuel combustion,
chemical kinetics becomes even more important.

The Ansys Forte CFD Package introduces important breakthroughs in chemistry-solution techniques
that greatly enhance the accuracy achievable by engine simulation within commercial design time lines.
These techniques reduce simulation time by as much as two orders of magnitude when compared to
conventional CFD. Chemistry models that were previously thought of as only practical for 0-D simulations
now become practical for full 3-D engine simulations with moving pistons and valves. Better handling
of chemistry with multi-component fuel representation makes predictive simulation possible within the
schedule constraints of the concept phase of design.

For direct-injection engines, Ansys Forte also sets a new standard for accuracy in the representation of
fuel-spray droplet breakup and vaporization. For example, true multi-component fuel vaporization
models can now work hand-in-hand with multi-component chemistry models. In addition, new ap-
proaches to representing the gas-transport part of the spray reduce the sensitivity of the spray model
to the grid. These advances together with better chemistry allow more accurate simulations at reduced
computational cost, and without the intervention of expert calibration.

Ansys Forte builds on models and sub-models that have been well validated against experimental data
over a broad range of conditions and over many years by engine-simulation experts. This manual de-
scribes the model assumptions and solution techniques employed. The Ansys Forte User's Guide provides
end-user instructions for model inputs and for the mechanics of using the Ansys Forte Simulate user
interface.

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Chapter 2: Basic Governing Equations
2.1. Conservation Equations for Turbulent Reacting Flow
In internal combustion engines, the fuel-air mixture before combustion and the burned products after
combustion are the working fluids. The fluid flows considered are turbulent, multi-phase, and reactive.
Ansys Forte applies a turbulent reacting flow representation, in which the basic fluid dynamics are
governed by the Navier-Stokes equations. Model transport equations of mass, momentum, and energy
conservation laws are formulated for the compressible, gas-phase flows, and represent the turbulent
nature of the flow. When liquid sprays are injected into the flow to simulate fuel injection, exchange
functions are used to account for the interaction between the gas phase and the liquid droplets. Beyond
these models, the main assumptions made in the derivation of the governing equations are the use of
gas-phase thermodynamic equation of state, the use of Fick’s law for mass diffusion, the assumption
of Newtonian fluid, and the use of Fourier’s law for thermal diffusion. In this chapter, we present the
governing equations for the gas phase of the working fluids in the engine. The model equations for
the liquid sprays are presented in Spray Models (p. 35) .

Turbulent flow is characterized by a wide range of flow length scales as well as significant and irregular
variations of the flow field. Ansys Forte offers two options of turbulence modeling. The first option is
the Reynolds-Averaged-Navier-Stokes (RANS) approach, which aims at capturing the ensemble average
of the flow field from many realizations of flows under equivalently set conditions. Since an important
effect of turbulence is more effective transport and mixing of fluid compared to a laminar flow, the
ensemble average of the turbulent transport and mixing is analogous to a large-scale diffusion. The
RANS approach removes the necessity of resolving small-scale structures and fluctuations seen in indi-
vidual flow realizations, while retaining the main effects of turbulence on the averaged flow and com-
bustion characteristics.

To accomplish this, the Favre average is employed to represent an instantaneous quantity, such as the
flow velocity vector , into an ensemble average and a fluctuating part , as . In this approach,
the average part is defined as a conventional density-weighted average by , while the fluc-
tuation is defined to satisfy , where the over-bar represents an averaging operator.

The second option is the Large-eddy Simulation (LES) approach, which simulates individual flow realiz-
ations instead of the ensemble average of the flows. LES is expected to capture a substantial degree
of unsteadiness and smaller flow length scales, which are omitted in the ensemble average. Due to the
restriction on the computational cost, only the larger three-dimensional unsteady turbulent motions
are directly resolved by the mesh resolution, whereas the effects of the smaller-scale motions are
modelled as "sub-grid scale" (SGS) effects. In this approach, the resolved flow field is regarded as a
result of filtering the actual flow field, with the filter size being the mesh size. The filtering eliminates
the need to resolve the flow scales smaller than the filter size, which is accounted for by the SGS
models. In general, the smaller the filter (mesh) size is, the better the scale-resolution of the turbulent
flow field that is expected.

In the LES approach, the instantaneous quantity of the flow field (for example, ), is decomposed into
a filtered component and a residual (or SGS) component, also denoted by and , as . In this

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Basic Governing Equations

approach, Again, the filtered part is defined by the Favre averaging , where is the filtered
density field.

The governing equations in Ansys Forte are formulated to solve the ensemble-averaged flow field in
the RANS approach and to solve the filtered flow field in the LES approach. The basic form of the
equations for the flow field is presented in a unified way as follows, while the turbulence models
themselves are described in Turbulence Models (p. 8) .

2.1.1. Species Conservation Equation

The gas-phase working fluids in the combustion engine are modeled as a mixture of individual gas
components, or species, and this composition changes during the engine cycle due to flow convection,
molecular diffusion, turbulent transport, interactions with fuel sprays, and combustion. The conservation
equation for the mass of species is:

(2.1)

where is the density, subscript is the species index, is the total number of species, is the
flow velocity vector, and is the mass fraction of species . Application of Fick’s Law of dif-
fusion results in a mixture-averaged molecular diffusion coefficient . The Φ term accounts for the
effects of ensemble-averaging or filtering of the convection term, that is, , which has to
be modeled. and are source terms due to chemical reactions and spray evaporation, respectively.

2.1.2. Fluid Continuity Equation

The summation of Equation 2.1 (p. 4) over all species gives the continuity equation for the total gas-
phase fluid:
(2.2)

2.1.3. Momentum Conservation Equation

The momentum equation for the fluid considers the effects of convection, pressure force, viscous
stress, and turbulent transport, as well as the impact from liquid sprays and body force:
(2.3)

where p is the pressure, is the rate of momentum gain per unit volume due to the spray, g is the
specific body force, is the viscous shear stress given by
(2.4)

in which is the laminar kinematic viscosity, I is the identity tensor, and superscript T means transpose
of a tensor. The stress accounts for the effects of ensemble-averaging or filtering of the nonlinear
convection term, that is, . In the RANS approach, it is called the Reynolds stress; in the
LES approach, it is called the SGS stress. In both cases, turbulence models are needed to provide
closure.

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 Conservation Equations for Turbulent Reacting Flow

2.1.4. Energy Conservation Equation

Based on the First Law of Thermodynamics, the change of internal energy has to be balanced by the
pressure work and heat transfer. For the flow problems relevant to internal combustion engines, the
effects of convection, turbulent transport, turbulent dissipation, sprays, chemical reactions, and enthalpy
diffusion of a multi-component flow should also be considered. The internal energy transport equation
is:
(2.5)

where I is the specific internal energy, J is the heat flux vector accounting for contributions due to
heat conduction and enthalpy diffusion:

(2.6)

λ is the thermal conductivity, which is related to the thermal diffusivity α and heat capacity by
, T is the fluid temperature, and h k is the specific enthalpy of species k. is the dissipation
rate of the turbulent kinetic energy, which will be defined in Turbulence Models (p. 8) . and
are source terms due to chemical heat release and spray interactions, respectively. The term accounts
for the effects of ensemble-averaging or filtering of the convection term, that is, . Again,
it needs to be properly modeled from the turbulence approach. is the radiative heat loss, whose
modeling is introduced in Radiation Heat Transfer Model (p. 81) .

2.1.5. Gas-phase Mixture Equation of State

The Equation of State relates thermodynamic properties of pressure, temperature, and density for
the gas-phase mixture, and also provides relations for the internal energy. Ansys Forte supports two
types of Equations of State, the ideal gas law and the real gas model.

The ideal gas law is the simplest and most widely used Equation of State. To apply the ideal gas law,
the mixing of gas components is assumed to follow the Dalton model, that is, each component behaves
as an ideal gas as if it were alone at the temperature and the volume of the mixture,

(2.7)

where is the universal gas constant, and is the molecular weight of species .

For an ideal gas, the internal energy is only a function of temperature. The specific internal energy
of the gas mixture ( ) is a mass-average of the specific internal energy of individual components ( ),
which are tabulated with respect to temperature:

(2.8)

The real-gas model can more accurately predict thermodynamic property relations at a much wider
range of pressures and temperatures. Forte implements the Peng-Robinson Equation of State, which
writes the pressure-temperature-volume relation as:

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Basic Governing Equations

(2.9)

in which is the molar specific volume of the mixture ( ). The parameters

and are computed based on the Van der Waals mixing rule:

(2.10)

where the parameters for component , and are computed as:

(2.11)

in which is the critical temperature, is the critical pressure, is the reduced temperature,
is a function of the accentric factor .

For a real gas, the specific internal energy is function of temperature and one more independent
variable, the molar specific volume ( ). It is calculated as:

(2.12)

In which is the mixture’s molecular weight, is the specific internal energy at the reference
ideal state, calculated by in Equation 2.8 (p. 5) .

2.1.6. Eulerian Two-Phase Flow Simulation

So far, we have described the governing equations assuming the working fluid as a gas mixture. Ansys
Forte offers the Eulerian two-phase flow simulation option. It considers the working fluid as a two-
phase mixture in general, which can be gas, liquid, or a mixture of both. Both liquid and gas are
treated as a continuum. Therefore, it is different from the spray models (see Spray Models (p. 35)),
which use discrete particles to represent liquid. For simplicity, the two-phase flow model is "mixture-
based," and it does not track or model the phase interface in each cell. The two phases are assumed
to have equal velocities, temperatures, and pressures in the cell, so that single momentum and energy
conservation equations are applied for the two-phase mixture.

In this method, the mass, momentum, and energy conservation equations described in previous
sections can be applied for the two-phase mixture without much modification. When applying the
species conservation equation (Equation 2.1 (p. 4)), the total number of species K is the summation
of gas and liquid species. A different Equation of State is needed to account for the thermodynamics

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 Conservation Equations for Turbulent Reacting Flow

of the fluid. In a general case, a computational cell is filled with a two-phase mixture. It is assumed
that the masses, volumes, and internal energies of each phase add up to those of the mixture,
therefore,

(2.13)

(2.14)

where and are the density and specific internal energy of the two-phase mixture, is the gas
phase mass fraction which could vary between zero and one, and are the densities of the
gas and liquid phases, and and are the specific internal energies of the gas and liquid phases,
respectively.

The gas phase is assumed to obey ideal gas law, so, the thermodynamic relations (Equation 2.7 (p. 5)
and Equation 2.8 in the Ansys Forte Theory Manual (p. 5)) are applied to the gas phase in the two-
phase mixture, and are re-written as:

(2.15)

and

(2.16)

in which subscript refers to species in the gas phase.

For the liquid phase, a linear pressure-density relation is applied to consider the compressibility effects:
(2.17)

where is a reference density of the liquid at the reference pressure, , which is taken as one
atmospheric pressure. The reference density ( ) can be temperature-dependent or constant. Either
one of the three density relations available in Ansys Chemkin-Pro (>Liquid Species Density Models in
the Chemkin-Pro Theory Manual) can be used to specify the reference density, depending on which
type of relation is used when the liquid species are defined in the surface kinetics file. The linear
coefficient is equal to , where is the speed of sound in the liquid.

The specific internal energy of the liquid mixture ( ) is a mass-average of the specific internal energy
of individual liquid species ( ), which are tabulated with respect to temperature:

(2.18)

The Eulerian two-phase flow simulation can be used without considering phase-change effects. In
this case, the phase concentrations of each species, and , are affected by initial conditions
and flow transport. If phase change is considered, it is modeled as a local phenomenon, and is based
on equilibrium theories requiring that the fluid in each cell must be in their most stable thermody-
namic states. Given the mixture's density ( ), specific internal energy ( ), and species mass fraction

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Basic Governing Equations

( ), a Gibbs free energy minimization solver is called to calculate the phase concentrations in each
species, and the pressure and temperature at phase equilibrium. This equilibrium status is enforced
in each CFD cell and in each time step, so the time to reach equilibrium is assumed to be infinitely
fast.

2.2. Turbulence Models

We now describe the turbulence models needed to provide closure to the undetermined terms, , ,
and H, in Equation 2.1 (p. 4), Equation 2.3 (p. 4), and Equation 2.5 (p. 5) , respectively.

2.2.1. Reynolds-Averaged-Navier-Stokes (RANS) Approach

As introduced at the beginning of this chapter, the RANS approach aims aims to simulate the ensemble-
averaged flow field. The most widely used approach is to model the turbulent transport processes
with gradient-diffusion assumptions. For the momentum equation, the deviatoric components of the
Reynolds stress are assumed to be proportional to the mean deviatoric rate of strain. The Reynolds
stress tensor , is defined as
(2.19)

in which is the turbulent kinematic viscosity, and is the turbulent kinetic energy, defined by:
(2.20)

The turbulent viscosity is related to the turbulent kinetic energy and its dissipation rate by:

(2.21)

where is a model constant that varies in different turbulence model formulations, shown in
Table 2.1: Constants in the standard and RNG k - ε models[76] (p. 10) .

The turbulent flux term in the species transport Equation 2.1 (p. 4) is modeled as:
(2.22)

in which is the turbulent diffusivity. Similarly, the turbulent flux term H in the energy Equa-
tion 2.5 (p. 5) is modeled as:

(2.23)

in which is the turbulent thermal conductivity and is related to the turbulent thermal diffusivity
and heat capacity by . The turbulent mass and thermal diffusivity are related to the
turbulent viscosity by:
(2.24)

(2.25)

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 Turbulence Models

where and are the turbulent Schmidt and Prandtl numbers, respectively. As seen in Equa-
tion 2.21 (p. 8) , the calculation of turbulent viscosity requires that the turbulent kinetic energy
and its dissipation rate to be modeled. In Ansys Forte, both the standard and the advanced (based
on Re-Normalized Group Theory) k-ε model formulations are available. These consider velocity
dilatation in the ε- equation and spray-induced source terms for both k and ε equations.

The standard Favre-averaged equations for k and E are given in Equation 2.26 (p. 9) and Equa-
tion 2.27 (p. 9) :

(2.26)

(2.27)

In these equations, , , , , are model constants, which are listed and described in
Table 2.1: Constants in the standard and RNG k - ε models[76] (p. 10) .

The source terms involving are calculated based on the droplet probability distribution function
(cf. Ref. Amsden 1997 [5] (p. 83) ). Physically, is the negative of the rate at which the turbulent
eddies are doing work in dispersing the spray droplets. was suggested by Amsden [5] (p. 83)
based on the postulate of length scale conservation in spray/turbulence interactions.

The advanced (and recommended) version of the k - ε model is derived from Re-Normalized Group
(RNG) theory, as first proposed by Yakhot and Orszag [87] (p. 88) . The k equation in the RNG version
of the model is the same as the standard version, but the ε equation is based on rigorous mathem-
atical derivation rather than on empirically derived constants. The RNG ε equation is written as

(2.28)

where the in the last term of the right-hand side of the equation is defined as

(2.29)

with
(2.30)

(2.31)

and is the mean strain rate tensor,

(2.32)

Compared to the standard ε equation, the RNG model has one extra term, which accounts for non-
isotropic turbulence, as described by Yakhot and Orszag [87] (p. 88) .

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Basic Governing Equations

Values of the model constants , , , and used in the RNG version are also listed in
Table 2.1: Constants in the standard and RNG k - ε models[76] (p. 10) . In the Ansys Forte implement-
ation, the RNG value for the variable is based on the work of Han and Reitz [25] (p. 84) , who
modified the constant to take the compressibility effect into account. According to Han and Reitz
[25] (p. 84) ,

(2.33)

where m =0.5, n =1.4 for an ideal gas, and

(2.34)

with

(2.35)

Using this approach, the value of varies in the range of -0.9 to 1.726 [25] (p. 84) , and in Ansys
Forte is determined automatically, based on the flow conditions and specification of other model
constants, η 0 and β . Han and Reitz [25] (p. 84) applied their version of the RNG k- ε model to engine
simulations and observed improvements in the results compared to the standard k- ε model. For this
reason, the RNG k- ε model is the default and recommended turbulence model in Ansys Forte.

Table 2.1: Constants in the standard and RNG k - ε models[76] (p. 87)

Standard 0.09 1.44 1.92 -1.0 1.0 0.769

RNG 0.0845 1.42 1.68 Equation 2.33

1.39(p. 10) 1.39 4.38 0.012

2.2.2. Large-Eddy Simulation Approach

In the LES approach, the filtered flow quantities are solved by the transport equations on the CFD
mesh. For example, now refers to the filtered flow velocity. The undetermined stress term in
Equation 2.3 (p. 4) is called the sub-grid-scale (SGS) stress tensor, which is essential in LES modeling.
Ansys Forte offers two types of LES models, the Smagorinsky model and the dynamic structure
model.

The Smagorinsky model [72] (p. 87) is based on a viscosity assumption and accounts for the dissipative
nature of turbulent flows, that is, kinetic energy is dissipated from the large-scale to the small-scale
motions. It relates the SGS stress to the strain rate of the filtered flow field:
(2.36)

The SGS viscosity, , is modeled as:

(2.37)

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 Turbulence Models

in which is the local CFD mesh size, is the magnitude of the filtered strain rate tensor (see
Equation 2.31 (p. 9) , but note that the overbar now means filtering), and is a model constant,
0.17. The sub-grid kinetic energy, , is modeled as:
(2.38)

where is a model constant, 0.101. It is noted that both and depend on the CFD mesh
size, .

The sub-grid flux term in the species transport Equation 2.1 (p. 4) is modeled as:

(2.39)

in which is the SGS turbulent diffusivity. Similarly, the sub-grid flux term H in the energy equation
(Equation 2.5 (p. 5) ) is modeled as:

(2.40)

in which is the SGS thermal conductivity and is related to the SGS thermal diffusivity and
heat capacity by . The SGS mass and thermal diffusivity are related to the SGS viscosity
by:
(2.41)

(2.42)

where and are the turbulent Schmidt and Prandtl numbers, respectively. The viscosity-
based assumption makes Smagorinsky model effective in dissipating the kinetic energy from large-
scale to small-scale motions. However, such dissipation can be excessive, and energy-containing flow
structures may not be adequately resolved unless a very fine mesh is used. Although, its numerical
stability in complex flows is an advantage.

The dynamic structure model [58] (p. 86) is a non-viscosity and similarity-based model, relating the
SGS stress to the “Leonard stress” derived from a larger filter:
(2.43)

where L is the Leonard stress tensor, , and . An explicit filtering operation (de-
noted as ) needs to be performed to compute the Leonard stress tensor, and the explicit filter size
is chosen as twice of the local CFD mesh size. Essentially, the first term on the right-hand-side of
Equation 2.43 (p. 11) can be viewed as a similarity model relating the SGS stress to the Leonard stress,
with a dynamic scaling factor of representing the ratio of sub-grid kinetic energy to sub-filter
kinetic energy. The second term is an optional added viscosity-based model [79] (p. 87) . It is suggested
to be activated for fuel injection and spray simulations for numerical stability purposes. The viscosity
is modeled as

(2.44)

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Basic Governing Equations

where and . The symbols and are injection velocity and nozzle diameter in
sprays.

To use the dynamic structure model, the sub-grid flux terms and can still adopt the viscosity-
based models shown in Equation 2.39 (p. 11) and Equation 2.40 (p. 11) . The SGS viscosity is calculated
as:
(2.45)

where . A transport equation for the sub-grid kinetic energy, , needs to be solved to
provide closure

(2.46)

where . The dissipation rate of the sub-grid kinetic energy has been modeled as .

The dynamic structure model offers good prediction of the sub-grid stresses [66] (p. 86) , and has
been validated in a number of benchmark flow problems [79] (p. 87) , [81] (p. 87) . Note that in view
of our best practice recommendations in engine flow simulations, the Smagorinsky model is recom-
mended as the default option due to its superior numerical stability in dealing with flows near compelx
boundaries.

2.3. Chemical Kinetics Formulation

The chemical reactions that occur in combustion simulations can be described by chemical kinetic
mechanisms that define the reaction pathways and the associated reaction rates leading to the change
in species concentrations. In detailed chemical kinetic mechanisms, the reversible (or irreversible) reactions
involving K chemical species can be represented in the general form [14] (p. 83)

(2.47)

The production rate of the k th species in the i th reaction can be written as

(2.48)

where q i is the rate of progress of reaction i.

Ansys Forte uses the Ansys Chemkin-Pro chemistry solver. Details of the various types of reactions
available in Chemkin-Pro can be found in the Chemkin-Pro Theory Manual , in these chapters:

• Chapter 3: Gas-phase Chemical Rate Expressions:

• Chapter 4: Surface Chemical Rate Expressions:

The summation of over all the reactions gives the chemical source term in the species continuity
equation (Equation 2.1 (p. 4) ) as

(2.49)

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 Turbulence-Kinetics Interaction Model

Correspondingly, the chemical heat release term in the energy equation is given by

(2.50)

where Q i is the heat of reaction of reaction i at absolute zero,

(2.51)

and is the heat of formation of species at absolute zero.

2.3.1. Optional Semi-empirical Soot Model

The soot model used in Ansys Forte is the two-step soot model consisting of competing formation
and oxidation steps. The Hiroyasu soot formation [30] (p. 84) and Nagle and Strickland-Constable
oxidation [50] (p. 85) models were used. The governing equations for the soot model are as follows:
(2.52)

(2.53)

(2.54)

(2.55)

where p is pressure, n is a constant, M s is soot mass, with an additional subscript f for "formation"
or o for "oxidation". M pre is the mass of the soot precursor, K f is the soot formation rate, A sf is
the pre-exponential factor for the global soot-formation reaction, E f is the activation energy for
soot formation, MW c is the molecular weight of carbon, ρ s is soot density, D s is the assumed
soot particle diameter, and R total is the Nagle and Strickland-Constable oxidation rate. More details
about the soot model are given by Vishwanathan and Reitz [82] (p. 87) . The default values of model
constants used in FORTÉ are: n=0.5, Asf = 40 cm3/mol-s, Ef =12,500 cal/mol, ρ s=2 g/cm3, and Ds=25
nm.

2.4. Turbulence-Kinetics Interaction Model

Ansys Forte includes a generalized turbulence-chemistry interaction model that is adapted from the
work of Kong et al. [[36] (p. 84) , [37] (p. 85) ], which was previously applied to simulations of Diesel
engines. This model is included in Ansys Forte as an option and is intended for simulating turbulence
effects on combustion kinetics.

This mixing time-scale model considers that the combustion chemistry should be partly controlled by
the breakup of turbulent eddies due to the imperfect mixing of fuel and oxidizer in an actual engine
process. The model assumes every species moves towards its local equilibrium values with a time scale
of τ eff and thus the effective (or actual) production rate of species k are expressed as

(2.56)

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Basic Governing Equations

where the effective time scale is related to the chemical time scale τ chem and the turbulent scalar
mixing time scale τ mix as
(2.57)

The local chemical time scale is defined as the time it would take the mixture to reach equilibrium under
the conditions within the computational cell. The turbulent scalar mixing time scale is obtained from
the local turbulent kinetic energy and dissipation rate:
(2.58)

A relationship between the effective species production rate and the kinetic-only species produc-
tion rate is derived from Equation 2.60 (p. 14) as

(2.59)

The effective species production rates that are directly used in kinetics integration are then
(2.60)

In this way the gas composition and temperature remain consistent.

The model constant C tki is one of the turbulence model constants and is provided as the Mixing
Time Coefficient user input parameter in Ansys Forte when the Turbulence Kinetics Interaction option
is turned on. A value of 1.5 is found to be appropriate, based on engine simulation studies.

To ensure that the effective species production rates do not go to zero when the turbulent mixing time
scale is very large, the Turbulence Kinetics Interaction model is turned OFF when the τ mix value is
above 1 millisecond.

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Chapter 3: Boundary Conditions
There are several types of boundary conditions that can be specified in Ansys Forte. These include inflow,
outflow, rigid (moving or stationary) walls, periodic, and symmetry boundaries. There are several types
of rigid-wall conditions for momentum and energy equations. Wall boundary conditions for the mo-
mentum equation include free-slip velocity, no-slip velocity, and turbulent law-of-the-wall conditions.
Wall boundary condition options for the energy equation include adiabatic walls and fixed-temperature
walls. For in-cylinder engine simulations, the turbulent law-of-the-wall velocity condition and fixed-
temperature walls are usually employed. The following sections describe in more detail each of the
boundary-condition options available.

3.1. Wall Boundaries

Heat transfer between the working fluid and the cylinder wall in an engine can significantly affect engine
performance, efficiency and emissions. The heat flux through the chamber walls is mainly due to gas-
phase convection, fuel-film conduction and radiation. Under typical engine operating conditions, gas-
phase convective heat transfer is the dominant factor [27] (p. 84). At rigid walls, boundary conditions
must be specified or assumed for each of the gas-phase governing equations. Typically, the boundary
layer of an engine in-cylinder flow is thin relative to the practical computational grid size. For this
reason, velocity and temperature wall functions are often employed to solve for the near-wall shear
stress and heat transfer.

3.1.1. Wall Conditions for the Gas-phase Species and Fluid Continuity
Equations
A flux balance at the surface is required for each gas-phase species in the system. The surface
boundary condition for the gas-phase species equation is:
(3.1)

Where g is the number of gas-phase species in the system, u is the convective velocity normal
to the surface, is the diffusive velocity of the species and is the sum of any net external flux
imposed at the boundary. Ansys Forte does not currently allow for the possibility of mass deposition
onto or surface chemistry at wall boundaries, so such net flux would be related to specified flow ve-
locities only. For a no-slip velocity condition, then, the net flux (including diffusive and convective
flux) of each species to the wall must be zero, and the sum of all species fluxes (or the net mass flux
of gas) to the surface is also zero.

3.1.2. Wall Conditions for the Momentum Equation

Fluid momentum boundary conditions on rigid walls are introduced either by imposing a value of
the velocity at the wall wall, or by calculating shear stress at the wall and modifying the local flow
velocity accordingly.

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Boundary Conditions

On no-slip walls, the gas velocity is set equal to the wall velocity:
(3.2)

In this case, the wall shear stress is then determined implicitly through Equation 2.3 (p. 4).

On free-slip and turbulent law-of-the-wall boundaries the normal gas velocity is set equal to the
normal wall velocity,
(3.3)

and the two tangential components of the wall shear stress are explicitly specified. For free-slip walls
the tangential components of the wall shear stress are zero. For turbulent flow conditions the tangential
shear stress can be determined by the "law of the wall":

(3.4)

Where is the shear speed or friction velocity, which is related to the wall shear stress by

(3.5)

The tangential velocity is defined as . The Reynolds number based on the

gas velocity relative to the wall is , which is evaluated a distance y from the wall, taken

to be the wall-adjacent cell size. The Reynolds number defines the transition from the logarithmic
regime (when ) to the viscous sublayer regime ( ). In the viscous sublayer regime, the
laminar formula for shear stress is used. In the logarithmic regime's formulation, the wall unit
( ) is replaced with the following approximation to decouple the solution for
[4] (p. 83):
(3.6)

In Equation 3.4 (p. 16), Equation 3.5 (p. 16), and Equation 3.6 (p. 16) it is assumed that the wall-adjacent
cell size y is small enough to be in the logarithmic regime or the laminar sublayer of the turbulent
boundary layer. The constants κ, , , and B in Equation 3.4 (p. 16) are related to the k-ε model
constants. Commonly used values are found in the KIVA-II documentation [4] (p. 83). With the shear
stress ( ) calculated from Equation 3.4 (p. 16) and Equation 3.5 (p. 16), the total change in fluid
momentum occurring in a time step due to wall friction can be calculated in the cell. This change is
apportioned to the vertices in the cell that are on the wall surface, and are effected for the momentum
of those vertices [4] (p. 83).

It is noted that the logarithmic formulation used in Equation 3.4 (p. 16) assumes a smooth wall. If
wall roughness must be considered, the following equation is used:
(3.7)

in which roughness effects is modeled as [13] (p. 83), [6] (p. 83),

(3.8)

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 Wall Boundaries

and , where is the roughness height. is a constant depending on the type of surface
roughness.

3.1.3. Wall Conditions for the Energy Equation

In Ansys Forte, a wall heat transfer model is used to calculate the wall heat transfer flux for turbulent
flows based on the wall temperature and the properties of the near wall fluid. Two heat transfer
models are implemented, one follows the work of Han and Reitz [26] (p. 84) and Rakopoulos et al.
[61] (p. 86), called the Han-Reitz model; the other is by Amsden [5] (p. 83). The wall heat transfer
model formulation can also be customized using a user-defined function.

3.1.3.1. Han-Reitz Model

The energy conservation equation described in Energy Conservation Equation (p. 5) is applied in
the near wall region, with the following assumptions applied:

1. Gradients normal to the wall are much greater than those parallel to the wall;

2. The flow velocity is directed parallel to the flat wall;

3. The spatial gradients of pressure are neglected;

4. Viscous dissipation and enthalpy diffusion effects on energy flux are neglected;

5. Radiation heat transfer is neglected;

6. Turbulent dissipation is small compared to the internal energy, due to low Mach number;

7. No spray source term;

8. Ideal gas law and constant specific heat.

With these assumptions, Equation 2.5 (p. 5) is reduced to a one-dimensional energy conservation
equation in the near wall region, written as
(3.9)

with
(3.10)

Where T is temperature, J is heat flux, y is the normal distance to the wall, is the flow velocity
in the normal-to-wall direction, ρ is the gas density, is the specific heat of the gas mixture, p is
pressure, and is volumetric heat release rate, respectively. k and are laminar and turbulent
thermal conductivity, and are associated with laminar and turbulent viscosity by Prandtl numbers
. According to Rakopoulos et al. [61] (p. 86), the left-hand-side of Equa-
tion 3.9 (p. 17), that is, the term , is negligible, and is assumed to be
zero.

Following the approach taken by Han and Reitz [26] (p. 84), integration of Equation 3.9 (p. 17) over
the distance y from the wall (y=0) with consideration of the variations of gas density, turbulent

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Boundary Conditions

viscosity, and turbulent Prandtl number in the turbulent boundary layer. As a result, a temperature
wall function is formulated as
(3.11)

where , , , and are defined as

(3.12)

and

(3.13)

Here, u* is the friction velocity defined in terms of the turbulence kinetic energy, k , as ,
y is the normal distance to the wall, is the heat flux through the wall (positive if heat goes to
the wall, negative if heat comes from the wall), is the averaged volumetric chemical heat release
rate, is the averaged pressure fluctuation rate, and is the laminar kinematic viscosity. The
corresponding formulation for the wall heat flux is given as

(3.14)

where T and are the gas temperature and wall temperature, respectively. Following the imple-
mentation of Han and Reitz [26] (p. 84), we neglect the source term , such that Equa-
tion 3.14 (p. 18) becomes

(3.15)

As seen in Equation 3.15 (p. 18), the pressure fluctuation rate near the wall could affect
heat transfer. When the pressure is rising during the engine compression stroke and combustion,
it promotes heat transfer to the wall. In contrast, if the pressure is decreasing, it reduces heat
transfer to the wall. However, the pressure fluctuation’s effect is considered secondary when com-
pared to the effect of a temperature difference between the gas and the wall. If the pressure fluc-
tuation’s effect is also neglected, Equation 3.15 (p. 18) becomes

(3.16)

Equation 3.16 (p. 18) states that due to the density variation, the wall heat flux is proportional to
the logarithm of the ratio of the gas temperature to the wall temperature. Note that this equation
is slightly different from Han and Reitz [26] (p. 84), which is written as
. Even though we have largely followed the derivation approach
suggested in Han and Reitz [26] (p. 84), we believe that there was a mathematical error in their
derivation that resulted in this difference. Therefore, our own equation (Equation 3.16 (p. 18)) is
used in Ansys Forte.

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 Wall Boundaries

Other energy-equation boundary conditions on rigid walls are introduced by directly specifying
either the wall temperature or the wall heat flux . For adiabatic walls, we set equal
to zero. For fixed-temperature walls that are also either free slip or no slip, the wall temperature is
prescribed and is determined implicitly from Equation 2.5 (p. 5).

3.1.3.2. Amsden Model

The Amsden model was first implemented in the KIVA-3V code [5] (p. 83). It makes the same as-
sumptions as those in the Han-Reitz model. In the Amsden model, for a given wall temperature
, if the wall uses the turbulent law-of-the-wall condition, heat flux is calculated as

(3.17)

where

(3.18)

and

(3.19)

In these equations, , , are the density, laminar kinematic viscosity, and specific heat at constant
pressure of the fluid, respectively, is the laminar Prandtl number, is the turbulent Prandtl
number, κ is von Karman's constant with value 0.43 in the implementation, and are the tem-
perature and turbulent kinetic energy evaluated at the wall boundary cell center, is the distance
from the cell center to the wall, is a constant in the turbulence model, and is also a model
constant related to the k-ε turbulence model, with value 5.5.

3.1.3.3. Frictional Heating

When a turbulent law-of-the-wall slip condition or no-slip condition is used, frictional heating serves
as a source to the internal energy and it has the form
(3.20)

where is the heating per unit area of wall, and v is the tangential gas velocity relative to the
wall.

3.1.4. Turbulence Model Wall Conditions

In calculations of turbulent flow, boundary conditions are also needed for the turbulent kinetic energy
k and its dissipation rate ε . These are taken to be

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Boundary Conditions

and
(3.21)

where k and ε are evaluated a distance y from the wall and

(3.22)

3.2. Inflow and Outflow Boundaries

The varieties of inflow and outflow boundaries in Ansys Forte are:

• Velocity inflow
• Continuative outflow
• Pressure inflow
• Pressure outflow

The usage and input requirements for each of these are described below.

3.2.1. Velocity Inflow Boundaries

To specify a velocity inflow boundary requires a non-zero value for the normal velocity. The actual u,
v, and w velocity components to be applied will be computed based on the boundary orientation.
The information required at an inflow boundary includes the specific turbulent kinetic energy and
turbulence length scale and species densities. The turbulence parameters are assumed to be constant;
these values can either be specified or borrowed from the initial values of the neighboring region.
The initial species densities outside the boundary are assumed to be at the reference ambient pressure,
which is equal to the initial pressure in the neighboring region. Alternatively, an inlet mass flow rate
can be specified instead of inlet velocity. The mass flow rate will be converted to inlet velocity based
on the flow density and the inlet boundary area.

3.2.2. Outflow Boundaries

For a continuative outflow boundary, the u, v, and w velocity components at the boundary vertex
are set equal to those of the logical inside neighbor vertex. If reverse flow is allowed at such outflow
boundaries, the species composition outside the boundary must also be specified. In Ansys Forte, the
initial species composition in the neighboring region is used for the reverse flow, and the initial
pressure of the neighboring region is used as the reference pressure.

3.2.3. Pressure Inflow Boundaries

For pressure inflow boundaries, a pressure vs. crank angle profile can be specified at the boundary.
The ambient turbulence parameters and mixture composition are specified in a similar way as for the
velocity inflow boundaries (Velocity Inflow Boundaries (p. 20)).

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 Axis-of-Symmetry Boundaries

3.2.4. Pressure Outflow Boundaries

At a pressure outflow boundary, the pressure is imposed either at the boundary or at some distance
beyond the boundary. Using a distance beyond the boundary enables the boundary to absorb
acoustic waves, and reduce any tendency they may have to be reflected back into the system. The
turbulence parameters and mixture composition for reverse flow are specified in a similar way as for
continuative outflow boundaries (Outflow Boundaries (p. 20)).

3.3. Periodic Boundaries

Periodic boundaries are only used when the flow field is assumed to have an N -fold periodicity about
the z-axis. This is the common case, for example, when the in-cylinder geometry of a diesel engine is
represented by a sector mesh. For example, a 45-degree sector mesh would correspond to an eight-
fold ( N =8) periodicity.

When periodic boundaries are used, the computational region is composed of points in a pie-shaped
sector , where θ satisfies and . The periodic
boundaries are those for which θ = 0 and θ = 2 π / N . The conditions imposed on these boundaries
can be inferred from the assumed N -fold periodicity. For a scalar quantity q a constraint sets q(r, θ
,z) = q(r, θ + 2 π /N, z) , where r = g . For a vector v the constraint is that v (r, θ +2 π /N, z) =
R ⋅ v (r, θ , z) , where R is the rotation matrix corresponding to the angle 2 π /N.

3.4. Axis-of-Symmetry Boundaries

Also for periodic geometries (sectors), there will be an axis of symmetry, at which conditions must be
specified. For sectors, an axis-of-symmetry boundary is handled as a degenerate cell face with zero area
that lies on an axis.

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Chapter 4: Initial Conditions
Most Ansys Forte simulations are of transient engine conditions. For transient simulations, initial condi-
tions for all variables and fluid properties are required. This section describes the initial conditions applied
to the governing equations as well as the user input required to establish the initial conditions.

4.1. Initialization of the Fluid Properties

Fluid properties are used to determine the initial values of the state variables and to initialize other
terms in the governing equations. The fluid therefore must be initialized for any transient simulation.
Determination of initial fluid properties requires:

• Initial pressure for each computational region.

• Initial temperature for each computational region.

• Initial species composition for each computational region, in terms of mole or mass fractions. For in-
cylinder regions, this may be the composition of pure air (for example, 79% nitrogen, 21% oxygen),
a mixture of exhaust gas (for exhaust-gas recirculation) and air, or a pre-mixed charge of pre-vaporized
fuel, air, and/or exhaust gas.

• Initial turbulence kinetic-energy density for each computational region. In an internal combustion
engine, the initial turbulence kinetic-energy density (TKEI) is specified as a fraction of the total kinetic
energy that is turbulent kinetic energy, where the total kinetic energy is determined based on the
mean piston speed. In non-engine applications TKEI is the actual turbulent kinetic energy with a value
typically about 10% of the mean flow kinetic energy 0.5* u 2.

• Initial turbulence length scale (TLS) for each computation region. If TLS > 0.0, its value is used to de-
termine an initial (uniform) value of ε , which will be proportional to the TLS value. If TLS = 0.0, the
initial ε value will instead be proportional to the distance from the cell center to the nearest solid
wall.

4.2. Swirl Profiles

In addition to the fluid properties described in Initialization of the Fluid Properties (p. 23), initial mo-
mentum resulting from swirl flow may be important for some types of simulations. Internal combustion
engines in particular are designed to impart a significant amount of swirl motion into the incoming air.
This aids in turbulent mixing and enhances combustion efficiency. From experimental observation,
modelers have determined that a Bessel function profile for the swirl component of the flow more ac-
curately represents the flow under IC engine conditions.

Figure 4.1: Bessel-function swirl velocity profile (p. 24) illustrates the Bessel function velocity profile
provided in Ansys Forte and compares it with a simpler "wheel flow" model that is commonly used in
other CFD representations. The comparison is shown for the same swirl number. The quantity α is a
dimensionless constant that defines the initial azimuthal velocity profile and lies between 0.0 (the wheel

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Initial Conditions

flow limit) and 3.83 (zero velocity at the wall). In Figure 4.1: Bessel-function swirl velocity profile (p. 24),
the Bessel profile is illustrated for different values of α . The Bessel function profile is defined to give
the same angular momentum as wheel flow with the same swirl number. Thus, higher values of α
correspond to the higher initial slope of the Bessel curve. A value suggested by Wahiduzzaman and
Ferguson [83] (p. 87) for typical engine applications is about 3.11. The Bessel function profile in Ansys
Forte is defined such that it gives the same angular momentum as a wheel-flow profile that has the
same swirl number. Thus the initial slope of the α = 3.11 curve is necessarily higher than the corres-
ponding slope for wheel flow.

A second input quantity is the initial swirl ratio of the air rotation rate to crankshaft rotation rate (that
is, rpm). When viewed from the positive z direction (the top of the engine cylinder), the swirl is clockwise
if SWIRL < 0 and counterclockwise if SWIRL > 0.

Figure 4.1: Bessel-function swirl velocity profile

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Chapter 5: Discretization and Solution Methods
5.1. Discretization of the Governing Equations
The governing equations are discretized with respect to the spatial coordinates of the system, on a
computational grid based on a control volume approach. In addition, to provide time-accurate solutions,
the equations are further discretized with respect to time following the operator-splitting method.

5.1.1. Temporal Differencing Method

To integrate the equations in time, a temporal differencing of the equations is performed. For a se-
n n
quence of discrete times t ( n =0, 1, 2,...), the time interval for the next step is given as Δ t =
n+ 1 n
t - t is the time step, and the integer n is referred to as the time "cycle" number. Throughout
n
this documentation, we use a superscript n on a variable to represent "the value at time t ". Addi-
n
tionally, when we use the abbreviated " Δ t " without a superscript, we mean Δ t . Using this
notation, the difference approximation to the derivative δ Q/ δ t is the first-order expression: (Q
n+ 1 n
-Q )/ Δ t.

During time integration, Ansys Forte employs three stages of solution for each time step. The time
stepping employs the operator-splitting method to separate the chemistry and spray source terms
and the flow transport. The flow transport solution is based on the Arbitrary-Lagrangian-Eulerian (ALE)
method [4] (p. 83) . The hydrodynamic time step is adaptively controlled to maximize the solution
efficiency, accuracy and stability. The three stages considered are:

1. Stage 1: This stage solves the chemistry and spray source terms in the species and energy transport
equations. The calculation is based on the Lagrangian coordinate in which cells move with the
fluid and spray droplets are followed through collision, oscillation, and break-up processes, along
with mass and energy terms due to the chemistry, gas and spray interactions.

2. Stage 2: A coupled, implicit solution of the acoustic-mode terms, the spray momentum source
term, and the terms due to diffusion of mass, momentum, and energy. This stage of calculation
also includes the remaining source terms in the turbulence equations. The acoustic-mode terms
include the pressure gradient in the momentum equation and velocity dilation terms in the mass
and energy equations.

3. Stage 3: The third stage is a rezone stage, in which the flow field is frozen and then remapped
onto a revised computational mesh after wall motion is accounted for. The convective transport
is calculated by moving the Lagrangian mesh result from stage 2 to the revised mesh relative to
the fluid.

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Discretization and Solution Methods

5.1.2. Spatial Differencing Method

Ansys Forte uses the Arbitrary Lagrangian-Euler (ALE) method [[31] (p. 84) , [57] (p. 86) ] for spatial
differencing of the governing equations. For 3-D geometries, this considers a mesh consisting of ar-
bitrary hexahedrons. A control-volume or integral-balance approach [31] (p. 84) is employed, which
preserves the local conservation properties of the differential equations. The computational mesh
consists of spatial regions, which are composed of cells, the corners of which are the vertices. The
vertices are allowed to move in an arbitrarily prescribed manner, enabling piston and valve motion,
for example. In addition, when differencing the momentum equations, a different control volume,
called a momentum cell, is used. The momentum cells center about the vertices of regular computa-
tional cells.

An important advantage of locating the velocities at cell vertices in the ALE method is that this requires
no interpolation when determining vertex motion in the Lagrangian stage of the calculation. However,
classical ALE method solutions are susceptible to parasitic modes in the velocity field. This problem
has been alleviated in FORTÉ by the centering of velocities on cell faces, using the method described
by Amsden [3] (p. 83) . Vertex velocities are retained, and momentum associated with the vertices is
conserved, but normal velocity components on cell faces are used to compute cell volume changes
in Stage 2 and the volume of fluid transported across a cell face in Stage 3. Accelerations of the cell-
face velocities due to pressure gradients are calculated by constructing momentum control volumes
centered about the cell faces. The volume of any momentum control volume are calculated once the
volumes of the main computational cells are determined.

In the finite-difference approximations of Ansys Forte, primary velocities are located at the vertices,
such that
(5.1)

Thermodynamic quantities, on the other hand, are primarily located at cell centers:
(5.2)

where Q = p, ρ , T, I, or ρ k , as well as k and ε . Quantities needed at points where they are not
primarily located are obtained by averaging neighboring values.

The discretized equations are formed by integrating the differential term in question over the volume
of each cell (or momentum cell). Volume integrals of gradient or divergence terms are usually converted
into surface area integrals using the divergence theorem. The volume integral of a time derivative is
related to the derivative of the integral using Reynolds’ transport theorem [78] (p. 87) . Volume and
surface area integrals are performed under the assumption that the integrands are uniform within
cells or on cell faces. In this way, area integrals over surfaces of cells are represented as summations
over cell faces (or sub-faces):

(5.3)

When differencing diffusion terms for a cell-centered quantity Q , it is necessary to evaluate (∇ Q )

α ⋅ A α . Explanation of this calculation requires reference to Figure 5.1: The six points used to define
the gradient of cell-centered quantity Q on cell face α . (p. 27) , where the points x l and x r refer
to the centers of the cells on either side of face α , and x t , x b , x f and x d are the centers of
the four edges bounding face α . We first solve for coefficients a l r , a tb , and a fd such that
(5.4)

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 Discretization of the Governing Equations

Note that since the mesh may be non-orthogonal, the vector x l - x r is not necessarily parallel to
A α , and thus a tb and a fd may be nonzero. The finite-difference approximation to (∇ Q ) α ⋅ A
α is obtained by applying a dot product with (∇ Q ) α on both sides of both sides of Equation 5.4 (p. 26)
with (∇ Q ) α and neglecting terms that are second- and higher-order in the cell dimensions:
(5.5)

In Equation 5.5 (p. 27) Q t is a simple average of the values of Q in the four cells surrounding cell
edge " t, " and Q b , Q f , and Q d are defined analogously, relative to edge "b", "f", and "d".

Area integrals over momentum cell faces are ordinarily converted into area integrals over regular cell
faces. This procedure is explained by considering a quantity Q that is uniform within the regular cells,
and then consider the volume of overlap between a regular cell ( i, j, k ) and the momentum cell as-
sociated with one of its vertices. Three faces of this overlap volume (for example, a,b,c ) are faces of
the momentum cell in question, with outward area vectors A ’ α , while the other three (for example,
d,e,f ) are surfaces of the regular cell ( i, j, k ), with outward area vectors ¼ A α . The divergence

theorem shows that the integral over the entire surface of this overlap volume is zero, such
that:
(5.6)

In this way, the integral over the three momentum cell faces in question is represented by

(5.7)

and the area vectors A ’ a do not need to be explicitly evaluated. A similar procedure is used to
express the outward normal areas A " a of faces of the cell-face control volumes in terms of the
regular cell face areas A a .

Figure 5.1: The six points used to define the gradient of cell-centered quantity Q on cell face
α.

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Discretization and Solution Methods

5.2. SIMPLE Method

Ansys Forte employs implicit methods in solving the algebraic finite-volume equations that result from
the differencing methods described in Discretization of the Governing Equations (p. 25) . The advantages
of implicit methods are:

1. In transient (unsteady) flow calculations, the time-step size is limited by the temporal accuracy desired,
not by stability constraints that are typical of explicit methods.

2. When temporal accuracy is not desired, steady states can be achieved much more quickly by using
large time steps.

Specifically, Ansys Forte uses a modified version of the SIMPLE method [55] (p. 86) , which is a two-step
iterative procedure used to solve for the flow field variables. Velocities at each time step in the numer-
ical simulation need to be computed from time-advanced pressure gradients. This requires an iterative
solution procedure, because the time-advanced pressures depend on accelerations and the velocities
computed from the pressures. The SIMPLE method extrapolates the pressure, iteratively solves for velo-
cities, then temperature, and finally the pressure.

Within the Ansys Forte 3-stage time-step advance procedure, Stage 2 involves selecting a predicted
value of the pressure p b . The pressure field is then frozen during solution of other flow quantities
where diffusion terms are handled fully implicitly. Then the resulting values of the diffusion terms are
frozen and we solve for the corrected pressure field using equations that difference the pressure terms
implicitly. In the second step of this iteration Ansys Forte simultaneously solves the cell-face velocity
equations, the volume change equations, and a linearized form of the equation of state. By algebraically
eliminating the volumes and cell-face velocities from these equations in favor of the pressures, we are
essentially solving a Poisson equation for the pressure in this step. Next, the predicted and corrected
pressures are compared. If they agree to within a specified convergence tolerance, the equations have
been solved, and we proceed to Stage 3. If the difference between the pressure fields exceeds the
convergence tolerance, the corrected pressure field becomes the new predicted pressure field, and we
return to the first step of the iteration and repeat the process. Each pass through the two steps is referred
to as an outer iteration.

The mass fractions are used in the calculation of the Stage 2 pressure, but the values of the Stage 2
pressures and velocities do not influence the solution of the mass fractions. Thus the species diffusion
terms are solved to update the species mass fractions before beginning the outer iteration This results
in a considerable computational time savings over other schemes, such as those that calculate implicit
convection during the SIMPLE iteration and which include the mass fraction equations in the outer iter-
ation. We often have many chemical species (10s to 100s) in our combustion applications, such that
solving species and mass equations in the outer iteration would greatly increase computational times.

For the Stage 2 calculation of k and ε , the flow field influences their values through the turbulence
production terms after completion of the outer iteration. The finite-difference equations have been
derived in such a way as to assure this one-way coupling. Mathematically, the values of k and ε influence
the flow through the turbulent diffusivity and the turbulent pressure . This coupling could be ac-
counted for by using Stage 2 values of k and ε to evaluate the turbulent diffusivity and but this
would greatly increase computational times and is not necessary for stability. Furthermore, it is usually
not necessary for accuracy when time steps are used that satisfy the stability constraints. For the Ansys
Forte implementation of the SIMPLE method, then, the only equations in the outer iteration are the
momentum equation, internal energy equation, and the pressure equation.

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 Chemistry Solver Options

5.2.1. Convective Flux Discretization

Convection terms are solved using the quasi-second-order upwind (QSOU) method, as described by
Amsden, et al. [4] (p. 83) .

In Ansys Forte, convection is calculated in Stage 3 in a sub-cycled explicit fashion that offers some
significant advantages over implicit methods. Furthermore, because the equations for the species
mass fractions, k and ε are weakly coupled to the flow-field solution, these equations are not included
in the outer iteration.

5.3. Chemistry Solver Options

One of the major strengths of Ansys Forte is its ability to handle realistic fuel-combustion mechanisms
that include large numbers of species and reactions, within simulation times that are practical for design.
This is accomplished through a number of unique and proprietary solver components within the Ansys
Forte chemistry solver.

The use of large detailed chemical kinetics to model fuel combustion gives rise to a large system of
stiff nonlinear ordinary differential equations (ODEs). In traditional CFD solution approaches, this can
result in very long CPU times. To overcome this CPU time barrier, Ansys Forte employs several advanced
solution strategies that drastically improve the chemistry solution efficiency by two to three orders of
magnitude without compromise of accuracy. The solution techniques include a dynamic adaptive
chemistry (DAC) method [[39] (p. 85) , [40] (p. 85) ], a dynamic cell clustering (DCC) method [41] (p. 85)
and an advanced proprietary sparse-matrix solution methodology developed at Reaction Design. The
DAC and DCC methods are enabled by the use of an operator splitting approach to solving the species-
conservation and energy equations, which is described in Operator Splitting Method and Parallel Imple-
mentation (p. 29) . The DAC and DCC methods are then described in Dynamic Adaptive Chemistry (p. 31)
and Dynamic Cell Clustering (p. 32) , respectively.

5.3.1. Operator Splitting Method and Parallel Implementation

Ansys Forte employs an advanced operator-splitting method to solve the species-conservation and
energy-conservation equations for time-accurate transient simulations. This method splits the transport
equation into two sub-equations and solves the sub-equations with overlapping time-steps; the first
step handles the kinetics and the second step handles the transport (for example, diffusion or con-
vection). The chemistry solver described in this section handles the first step. For this step, the calcu-
lation is performed on a cell-by-cell basis, allowing coupling of all of the species and energy together,
since the transport terms are handled only in the second step. The transport of the species (that is,
the second step) is then handled using the methods described in SIMPLE Method (p. 28) . With the
source term being handled by an advanced chemistry solver, the CFD step is well behaved and can
proceed using reasonable time-step values that are limited only by the desired transport accuracy.

To illustrate the method using equations, we first define the full species equation that we want to
solve in each cell in the computational domain as:

(5.8)

where is the net production rate of species k due to all chemical reactions that occur in that cell,
V cell is the volume of the cell, ρ is the mass density of the fluid, Y k is the species mass fraction, C

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Discretization and Solution Methods

j represents the convective mass flow of the species into a cell from neighboring cell j , and D j is
the diffusive mass flow of the species into a cell from the j th neighboring cell. Note that this equation
is simplified just to illustrate the operator-splitting methodology.

We can approximate the time derivative on the left-hand-side of Equation 5.8 (p. 29) , for a discrete
time step, t , so that the equation becomes:

(5.9)

where the superscript " n " represents evaluation of the terms at the new time and " o " represents
evaluation at the old time. With the convective terms and the production terms all evaluated at the
new time, the equation is fully implicit and fully coupled within the cell. Equation 5.9 (p. 30) can be
rearranged to solve for the new value of the species mass fraction as:

(5.10)

Now, since it is extremely difficult to solve this equation exactly, we choose to split the equation by
letting:
(5.11)

(5.12)

In this way, we lose some implicitness in the chemistry production term, but we gain the fact that
Equation 5.11 (p. 30) is now solved for each cell independently with no influence of the neighboring
cells. This allows efficient solution of all of the species simultaneously instead of equation by equation.
With operator splitting, the first step balances production and destruction of chemical kinetics against
the time-rate-of-change of the species in a cell, neglecting transport into or out of the cell. In this
step the solution algorithm couples all species calculations together within each cell. In this calculation,
there is no transport into or out of the cell, such that each cell can be considered independently of
the others. As a result of this "half" step, the chemistry solver returns a new map of species concen-
trations over all cells, before transport occurs. The second step allows species to transport into/out
of the cell, solving each species one at a time, but over all cells simultaneously. In this "half" step
there is no further production or destruction of the species (that is, there are no chemical source
terms in this sub-step); only transport terms are considered.

The key advantage to the operator splitting is that in the first "half-step", the solution of the net
species production rates due to chemical reaction is achieved on a cell-by-cell basis. On this basis,
we solve for all of the species simultaneously with temperature, which means that the equations are
fully coupled. The second advantage is that we can apply a state-of-the-art ordinary-differential
equation (ODE) solver to the task of integrating the stiff simultaneous equations within each cell. The
operator-splitting approach allows each algorithm to do what it does best. The transport algorithm
is applied to transport in time; the stiff kinetic solver is applied to net production/destruction due to
kinetics and resulting change of species in a "closed" system with time. The "sub-cycling" or integration
of the species equation over the specified transport time-step is done very efficiently using Ansys
Forte's advanced, proprietary ODE solver that performs adaptive time-stepping with strict error control
to assure a highly accurate solution in the most efficient time. The adaptive (sub) time steps are ad-
justed based on the largest rate of change for any species or temperature. The key advantage of this

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 Chemistry Solver Options

method is the adaptive selection of time step and sophistication in resolving both the trace and
major species in the chemistry step. Furthermore, the proprietary ODE solution strategy takes advantage
of the sparsity of the species-to-species reaction matrix in a typical combustion mechanism to further
gain major efficiency benefits.

Ansys Forte also takes advantage of the operator-splitting method through implementation of parallel
solution for the cell-by cell calculations on a parallel platform. In such cases, the chemistry calculation
is easily load balanced over any number of processors.

5.3.2. Dynamic Adaptive Chemistry

The Dynamic Adaptive Chemistry method also takes advantage of the operator-splitting method de-
scribed above in Operator Splitting Method and Parallel Implementation (p. 29) , by focusing on the
local conditions of each cell. This method performs on-the-fly mechanism reduction for each local
condition prior to solving the chemistry terms in the transient chemistry integration step of the oper-
ator-splitting method. The reduction is dynamically applied cell-by-cell (or cluster-by-cluster if the
Dynamic Cell Clustering method is used) at each time step. In this way the dynamic chemistry solution
often uses locally valid, smaller mechanisms instead of the full mechanism, causing significant time
savings for the overall transient integration.

To ensure validity over a wide range of thermochemical conditions, comprehensive kinetic mechanisms
for the combustion of realistic fuels typically include hundreds of species and thousands of elementary
reactions. However, much smaller subsets of species and reactions often are adequate to capture the
dominant reaction pathways for specific, local conditions over a short time span (typically taken to
be the hydrodynamic time step in CFD calculations). To make use of this fact, the dynamic adaptive
chemistry (DAC) method reduces the comprehensive detailed mechanism to locally valid smaller
mechanisms. This operation is performed on the fly (that is, during the dynamic simulation, at every
time step). It is based on a skeletal mechanism-reduction method called Directed-Relation-Graph with
Error Propagation (DRGEP) [44] (p. 85) method, which offers very efficient and very accurate reduction.

Given a detailed kinetic mechanism and a specific thermochemical state X( T, p, yk ), where k is the
species index ( k =1, , K ) and yk is the mass fraction of species k , the directed relation graphs in
the DRGEP method are constructed such that one vertex (species) is connected to all others by directed
edges. These edges are weighted by the immediate dependence of one species on another. This de-
pendence is quantified by the normalized contribution of species B to A , defined by

(5.13)

where i is the reaction index ( i =1, …, I ), υ Ai is the stoichiometric coefficient of species A in the i
th reaction, and ω i is the progress variable of reaction i . r AB is a measure of the error introduced
to the production rate of A due to elimination of all the reactions that contain B . Certain species
deemed of primary importance are selected as initial species in the reduced mechanism. Then starting
from each of these pre-selected initial species, a breadth-first search (BFS) is performed to identify
the species on which the initial species depends to form a subsidiary set. Consequently, the union of
the subsidiary sets of all the initial species forms the active species set of the reduced mechanism.
Thus the mechanism reduction is equivalent to identifying vertices to which there exist "strong" paths
that connect them to a vertex in the initial set.

The strength of the connection between the species being visited and the initial species diminishes
as we proceed along a path. This diminution can be used to control the search depth. To quantify

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Discretization and Solution Methods

the decreasing dependence, an " R -value" is defined at each vertex V with reference to the initial
vertex V 0 :

(5.14)

where Ω is the set of all possible paths leading from V 0 to V , and Π r ij is the chain product of the
weights of the edges along the given path. Based on this definition, vertex V will be marked as
"reachable" if R V 0(V) is larger than a user-defined threshold value ε R . Thus, all the reachable vertices
starting from V 0 constitute the subsidiary set of V 0 , and the union of such sets gives the species
that are active in the reduced mechanism. This method has been tested on both diesel and gasoline
surrogate fuels in Liang et al. [[39] (p. 85) , [40] (p. 85) ]. The studies proved that {fuel, CO and HO2}
is an effective choice for the search-initiating species set, and suggested that ε R be set in the range
of 10 -5 to 10 -4 . Both the search-initiating species set and the search threshold are provided as user
inputs in Ansys Forte (Initial Species and Search Tolerance, respectively).

The DRGEP method extracts a group of active species for the existing local thermochemical conditions.
Consequently, a reaction is included in the reduced mechanism only if all the reactants and products
are active species (third bodies are not counted as participants). Species not in the active set are
treated as inactive, with their mass fractions kept fixed. Given a system that involves m active and
n inactive species , where the superscripts " a " and " i " denote active and
inactive species, respectively, the formulation can be expressed as

(5.15)

In Equation 5.15 (p. 32) Equation 5-15 , ordinary differential equations are formulated with respect
to only active species. When the rate functions are evaluated, however, all the species are considered,
thus eliminating the need to include the third-body species in the reduced mechanisms.

5.3.3. Dynamic Cell Clustering

In the operator-splitting method for transient simulation, the chemistry-solution portion of the species
equations are solved on a cell-by-cell basis. As a result, the equations solved are independent of the
mass and volume of a specific cell. In this way, cells that have the same temperature, pressure, and
initial species mass fractions will yield the same result. To take advantage of this fact, Ansys Forte
uses a Dynamic Cell Clustering (DCC) method to group computational cells of high similarity into
clusters using an efficient data-clustering method and that requires solution of the kinetic equations
only once for each cluster. The optimal number of clusters is dynamically determined for each CFD
time step. The clustering algorithm is solely based on the cells' thermochemical states and is inde-
pendent of their locations in the CFD mesh. In addition, the clustering algorithm is highly automated
and requires minimal user-provided inputs. For typical hydrocarbon combustion computation, cell
temperature and equivalence ratio are employed as the clustering indices. The only user-provided
control parameters are the maximum dispersions of temperature and equivalence ratio allowable in
each cluster. Smaller values will result in a larger number of clusters.

The DCC method includes three major steps: (1) grouping cells into clusters using an evolutionary
data-clustering algorithm; (2) solving chemical kinetic equations based on cluster averaged state

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 Chemistry Solver Options

variables; and (3) mapping the cluster averaged solution back to the individual cells while preserving
the initial temperature and species stratification.

In Ansys Forte, if only one clustering feature is selected, temperature will be the feature. If two features
are selected, both temperature and equivalence ratio will be used by default.

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Chapter 6: Spray Models
Ansys Forte includes advanced models to simulate multi-component fuel-spray dynamics and spray
interactions with flowing multi-component gases. The modeled sub-processes include: nozzle flow,
spray atomization, droplet breakup, droplet collision and coalescence, droplet vaporization, and wall
impingement. Different sub-models are applied to represent the spray atomization and droplet breakup
processes of solid-cone sprays and hollow-cone sprays, respectively. For solid-cone sprays, the initial
spray conditions at a nozzle exit are determined through either a discharge coefficient or a nozzle-flow
model, and the Kelvin-Helmholtz / Rayleigh-Taylor (KH/RT) model [11] (p. 83) is used for droplet
breakup. For hollow-cone sprays, both the spray initialization and breakup processes are represented
by the Linearized Instability Sheet Atomization (LISA) model [67] (p. 86) . Other spray sub-models are
shared by both solid-cone and hollow-cone spray simulations.

The spray-atomization, droplet-breakup and droplet-collision models in Ansys Forte employ several
advanced techniques that minimize the dependency of results on mesh size and time-step size. For
solid-cone sprays, an unsteady gas-jet breakup model is used by default. For both solid-cone and hollow-
cone models, additional options include a radius-of-influence (ROI) collision model and a collision mesh
method. Reducing the mesh-size and time-step dependency enables accurate solutions with less com-
putational time compared to conventional spray models, by allowing a coarser mesh near the nozzle
and larger time steps during spray injection.

This chapter is organized to provide information on the main sub-models used by the various spray
options. Solid-Cone Spray Models (p. 35) describes the solid-cone spray model, which is most often
used for diesel-spray injection, while Hollow-Cone Spray Models (p. 46) describes the hollow-cone spray
model. Sub-models specific to these types of sprays are included within these sections. Droplet Collision
and Coalescence Model (p. 52) provides information regarding additional options that are available for
both types of sprays. Multi-Component Droplet Vaporization Model (p. 56) describes the multi-component
vaporization model and Wall Impingement Model (p. 59) the wall-impingement model.

6.1. Solid-Cone Spray Models

To initialize the spray for solid-cone injections, there are two options: use of an empirical nozzle discharge
coefficient and use of a nozzle-flow model to determine nozzle discharge characteristics. These options
are described in Nozzle Flow Model (p. 35) . Following this discussion are details on the Kelvin-Helmholtz
/ Rayleigh-Taylor droplet-breakup models in Kelvin-Helmholtz / Rayleigh-Taylor Breakup Model (p. 39)
, and the unsteady gas-jet model in Unsteady Gas-Jet Model (p. 44) .

6.1.1. Nozzle Flow Model

The nozzle-flow model describes the instantaneous flow conditions inside the nozzle. The purpose
of the nozzle-flow model is to provide initial conditions for the spray model. The input parameters
to the nozzle-flow model are:

1. mass flow rate

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Spray Models

2. ambient gas pressure

3. physical properties of the liquid fuel

4. geometrical hole diameter

5. L/D ratio (see Figure 6.1: Flow through nozzle passage (p. 36) )

6. R/D ratio, where R is the radius of curvature of the injector entrance region (see Figure 6.1: Flow
through nozzle passage (p. 36) )

Using these inputs, the nozzle-flow model determines the instantaneous discharge coefficient (Cd),
spray angle, effective injection velocity and effective flow exit area. The flow exit area is then used
to determine the initial injected liquid droplet size.

Figure 6.1: Flow through nozzle passage

6.1.1.1. Discharge coefficient

The volumetric mean flow velocity of the liquid fuel at the inlet of the nozzle passage, , can
be calculated as

(6.1)

where is fuel mass flow rate, is liquid fuel density, A is nozzle cross-sectional area, and D is
nozzle diameter.

The mean mass flow through the nozzle exit is always lower than that predicted by the Bernoulli
equation, because of flow losses. The losses are caused by the acceleration and formation of the
velocity profile at the inlet, the expansion after the vena contracta, and the wall friction. To
quantify this difference, the discharge coefficient, , is defined as:

(6.2)

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 Solid-Cone Spray Models

where p 1 and p 2 are pressures at location 1 and 2, respectively, in Figure 6.1: Flow through nozzle
passage (p. 36) .

By using tabulated inlet loss coefficients (K inlet) and the Blasius or the laminar equation for wall
friction, the discharge coefficient is given by:

(6.3)

with f defined as
(6.4)

and Re D is the Reynolds number based on nozzle diameter.

A first estimation of the inlet pressure, p 1 , for a turbulent flow yields:

(6.5)

Next Ansys Forte checks whether the flow under this condition is already cavitating. Assuming a
flat velocity profile, and using Nurick’s expression for the size of the contraction (Figure 6.1: Flow
through nozzle passage (p. 36) ), continuity gives the velocity at the smallest flow area:
(6.6)

(6.7)

In the case of cavitation the potential flow theory allows the application of the Bernoulli equation
from point 1 to c without any losses:
(6.8)

If p vena is lower than vapor pressure p vapor, it is assumed that the flow must be fully cavitating
and a new inlet pressure and discharge coefficient are calculated by:
(6.9)

(6.10)

6.1.1.2. Effective Injection Velocity and Effective Flow Exit Area

In the cases of non-cavitating turbulent flows, the exit velocity of the droplets is set equal to the
mean velocity, U mean, and the diameter of the jet at the nozzle exit is equal to the nozzle diameter.

When the nozzle is cavitating, those values are calculated as:

(6.11)

(6.12)

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Spray Models

(6.13)

6.1.1.3. Spray Angle

The spray angle in the nozzle flow model is estimated using an aerodynamic model. This approach
is based on Taylor’s analysis of high-speed liquid breakup due to the unstable growth of surface
waves and the resulting mass shedding. In this approach, the spray angle, , is expressed as:

(6.14)

Where A is 3+0.28( L/D) and L/D is the length-to-diameter ratio of the nozzle. The function f(T) is
approximated by

(6.15)

6.1.1.4. Empirical Nozzle Discharge Coefficient and Spray Angle

Instead of applying the nozzle-flow model, you can also specify empirical constant values for dis-
charge coefficient and spray angle. The empirical discharge coefficient is then used to calculate the
effective injection velocity and initial drop size at the nozzle exit.

Two options are provided for specifying the spray cone angle: one is user-specified constant value,
the other is using a correlation. For sprays not involving flash boiling, the user-specified constant
value is an acceptable option, and the default range 12° to 15° is adequate for typical solid cone
sprays.

The cone angle correlation is generated based on spray simulation validation data over a wide
range of conditions, especially flash boiling conditions. Since the flash-boiling injection condition
is typically associated with a wildly expanding cone angle, the cone angle correlation option is re-
commended for simulating flash boiling conditions. The correlation takes the form of a quadratic
function:
(6.16)

In which is a function of several other physical parameters:

(6.17)

, , and represent the pressure ratio, dimensionless surface tension, and fuel molecular weight:

(6.18)

(6.19)

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 Solid-Cone Spray Models

where , , , represent fuel saturation pressure at injection temperature of ,

ambient gas pressure, surface tension, and Boltzmann constant, respectively. is the molecular

surface area defined as , and is the liquid molecular volume.

6.1.2. Kelvin-Helmholtz / Rayleigh-Taylor Breakup Model

The spray atomization and droplet breakup of solid-cone sprays are modeled by the Kelvin-Helmholtz
/ Rayleigh-Taylor (KH /RT) hybrid breakup model [[11] (p. 83) , [73] (p. 87) ]. Figure 6.2: KH/RT breakup
model for solid-cone sprays (p. 39) delineates the way the KH/RT breakup models are applied. The
KH breakup model is applied within a specified Breakup Length, L , from the nozzle exit (region A).
It strips small droplets off the jet (represented by parent parcels, or "blobs"), but the jet still maintains
itself as a dense liquid core. Beyond the Breakup Length (region B), the RT model is used in conjunction
with the KH model to predict secondary break-up [[84] (p. 87) , [11] (p. 83) ].

Figure 6.2: KH/RT breakup model for solid-cone sprays

6.1.2.1. Kelvin-Helmholtz Breakup

The Kelvin-Helmholtz (KH) model is based on linear stability analysis of a liquid jet [38] (p. 85) and
is used to model the jet’s primary breakup [63] (p. 86) region. From the linear stability analysis any
perturbation applied to a liquid-gas interface can be expanded as a Fourier series, with its fastest
growing mode contributing to the eventual breakup and generation of new droplets. The growth
rate and wave length of the fastest growing mode was found numerically [63] (p. 86) to be:

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Spray Models

(6.20)

(6.21)

Here is the wave length of the fastest growing wave, is its growth rate, r p is the jet radius,
is surface tension, the dimensionless gas Weber number We g is defined as:

(6.22)

with U rel being the magnitude of the liquid-gas relative velocity:

(6.23)

Here is the CFD gas-phase velocity, is the local gas-phase turbulent fluctuating velocity
vector, and is the droplet velocity vector. Similarly, the liquid Weber number is defined as:

(6.24)

and the dimensionless Ohnesorge number is:

(6.25)

The Reynolds number is defined as:

(6.26)

where is the dynamic viscosity of the liquid. The last dimensionless number is the Taylor number:
(6.27)

The radius of new droplets (denoted as ), which are created during the primary breakup process,
is related to the wave length as follows:
(6.28)

where is the Size Constant of the KH breakup model.

Ansys Forte employs the concept of "blob injection" [64] (p. 86) , in which the liquid-jet injection
is represented with parcels of blobs that have their initial characteristic sizes equal to the effective
nozzle diameter. Using this concept, primary breakup is modeled as a process where new droplets
(with radius ) are formed from parent droplets (with radius ). The radius change of the parent
droplet due to mass lost to its "child" droplets is described by the rate equation [64] (p. 86) :

(6.29)

where is less than or equal to . Here, the breakup time scale is calculated as:

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 Solid-Cone Spray Models

(6.30)

In Equation 6.30 (p. 41) , is the Time Constant of KH breakup. This is a user-controlled input
for which a general-purpose default value is provided in Ansys Forte.

In general it is impractical to track each droplet formed from the parent droplet. Using the "droplets
in parcel" concept, new droplets cannot leave their parent parcel until their mass reaches or exceeds
3% of the average injected parcel mass. The new droplets are then grouped into a "shed parcel"
(or child parcel) that is separated from its parent. This parcel-shedding process helps to predict a
realistic droplet size distribution in the primary breakup region. Also, as the number of parcels is
increased, the local statistical resolution is improved. The value 3% is provided as a default model
constant in Ansys Forte, which may be adjusted to change the size-distribution resolution.

Therefore, the KH breakup model involves two steps, as depicted in Figure 6.3: Two-step approach
in implementing the KH breakup model (p. 41): the first step gradually reduces the parent droplet
size ( ) by the rate equation (Equation 6.29 (p. 40) ); the second step creates a new child parcel
from the parent, in which the child droplet size ( ) is predicted by Equation 6.28 (p. 40). The
number of droplets in the parent parcel is assumed to remain the same before and after the
breakup, (that is: ).

Figure 6.3: Two-step approach in implementing the KH breakup model

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Spray Models

The problem remains to determine the droplet number in the child parcel ( ), as well as the droplet
size of the parent parcel ( ). Two different options can be used:

• In the first option, the droplet size in the parent parcel will remain the same when splitting with
the child parcel, as . The droplet number of the child parcel is determined by mass con-
servation:

(6.31)

This is the default option used in Ansys Forte.

• In the second option (activated by Impose SMR Conservation in KH Breakup), it is argued that
the second breakup step is a numerical regrouping of droplets and is not an actual breakup
event. The actual breakup event and the associated SMD reduction are already accounted for in
the first breakup step, as governed by Equation 6.29 (p. 40). The splitting of the child parcel from
the parent should not reduce the Sauter Mean Diameter (SMD) of the parent-child parcels,
compared to the SMD of the parent parcel before the splitting. Therefore, in addition to mass
conservation, the SMD of parent-child parcels is also conserved before and after the splitting.
We solve Equation 6.32 (p. 42) and Equation 6.33 (p. 42):
(6.32)

(6.33)

These two equations can be combined into one equation for :

(6.34)

Equation 6.34 (p. 42) is solved by a Newton's iteration, which typically converges in 3 to 4 itera-
tions. Once is obtained, is obtained from Equation 6.32 (p. 42).

Imposing the SMD conservation constraint during child parcel splitting (Equation 6.33 (p. 42))
typically leads to a slower breakup rate and larger SMD in the liquid core compared to the default
option.

6.1.2.2. Rayleigh-Taylor Breakup

Beyond the Breakup Length from the nozzle exit, the Rayleigh-Taylor (RT) model is used together
with the KH model to predict secondary breakup of spray droplets [[73] (p. 87) , [11] (p. 83) ]. The
"breakup length" is defined in Levich's theory [38] (p. 85) as:

(6.35)

in which is a constant with value 10.29. The breakup length is implemented in Ansys Forte as
(6.36)

in which is nozzle diameter and is nozzle cross-sectional area, is set to 10.29, and
is the RT Distance Constant exposed in the Ansys Forte interface. Compared to Levich’s original

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 Solid-Cone Spray Models

definition Equation 6.35 (p. 42) , in Equation 6.36 (p. 42) serves two purposes: one is a conversion
factor from to ; the other is to serve as a knob for model calibration. The recommended
value for is approximately 1.9. The RT model is applied beyond the Breakup Length from the
nozzle exit.

The RT model considers the instability generated when two fluids with different densities accelerate
in a direction that is perpendicular to their interface. The frequency and wavelength of the fastest-
growing wave are given by Bellman [12] (p. 83) as:

(6.37)

(6.38)

In the case of a high-speed droplet moving in air, a is the deceleration due to drag. As in the KH
model, this fastest growing wave is assumed to lead to the breakup of droplets. The radius of the
newly-formed droplet and the time of breakup are predicted as:
(6.39)

(6.40)

in which , are two constants. is the Size Constant of RT Breakup. is the Time Constant
of RT Breakup. Unlike the KH model, the standard implementation of the RT model does not strip
small child droplets off from their parent; instead, a catastrophic breakup of the parent droplet into
small droplets is assumed, and the liquid column is eventually disintegrated and dispersed into the
ambient gas.

To reduce the time step dependency of the RT model, the RT breakup process is modeled by a rate
equation similar to that of the KH model, Equation 6.29 (p. 40) :
(6.41)

in which is predicted by Equation 6.39 (p. 43) . The parent droplet breaks up continuously at
each time step, and the time-step dependency is avoided. Assuming r c and does not change
with time, Equation 6.41 (p. 43) can be solved analytically as:
(6.42)

Here r p,0 is the radius of parent droplet at the start of break-up. Thus, is the characteristic time
required to break the parent droplet.

In practice, neither rate equation (Equation 6.29 (p. 40) ) nor (Equation 6.41 (p. 43) ) can be solved
analytically, since both r c and and (or ) change with time, and can change signific-
antly. Therefore, a sub-cycle approach is used to solve these rate equations to eliminate time-step
dependency.

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Spray Models

6.1.3. Unsteady Gas-Jet Model

Any mesh-dependency of the KH-RT breakup model is mainly due to the calculation of the liquid-gas
relative velocity in Equation 6.23 (p. 40) , in which is taken to be the CFD cell gas velocity.
In Ansys Forte, the unsteady gas jet model [[2] (p. 83) , [63] (p. 86) , [88] (p. 88) ] is used to remove
this mesh-size dependency for the liquid droplet-ambient gas coupling. The gas-jet model is based
on unsteady gas-jet theory [1] (p. 83) , in which the axial droplet-gas relative velocity is modeled
without use of discretization on the CFD mesh (Figure 6.4: Unsteady gas-jet model (p. 44) ).

Figure 6.4: Unsteady gas-jet model

In the gas-jet model, the jet tip develops with respect to time according to:

(6.43)

where x is jet tip penetration, y is the local spray-axial location of the particle, K is an entrainment
constant, U inf,eff is the "effective injection velocity", d eq is the equivalent diameter which is related
to nozzle diameterD and liquid-gas density ratio by:

(6.44)

The downstream spray-axial location x 0 marks the start of jet-velocity decay and is calculated as:

(6.45)

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 Solid-Cone Spray Models

The effective injection velocity is determined as an integral of the response to changes of the injection
speed from the start of injection t 0 to the current time t :

(6.46)

The response function R takes the form:

(6.47)

where is a response time scale, which is related to the local flow time scale by a Stokes number:

(6.48)

This assumption is justified by the fact that a fluid particle responds to a change in the surrounding
gas velocity exponentially [18] (p. 83) . The time scale of the response is determined by how long
the local fluid particle has resided in the flow and by the local spray-axial location of the particle
(denoted as y ).

The local gas-jet speed along the spray-axis direction is correspondingly calculated as:

(6.49)

Assuming axis symmetry, the gas-jet velocity at any radial location r within the jet cross-section can
be calculated as [2] (p. 83) :

(6.50)

Using the gas-jet velocity in Equation 6.50 (p. 45) , the droplet-gas relative motion is modeled

as:

where is the droplet velocity vector, CD is the drag coefficient, is the local gas-phase turbulent
fluctuating velocity vector, and is acceleration due to gravity. is the gas-phase mean flow ve-
locity with the axial component corrected by Equation 6.50 (p. 45) . The radial and azimuthal com-
ponents are retained, so that other flow velocity components are not influenced.

The gas-jet-corrected relative velocity Urel :

(6.51)

only applies beyond a distance x0 from the nozzle. In the near-nozzle region (y < x0 ), where the
droplet velocity is very close to the injection velocity, a parabolic profile is used, which merges with
the profile for y > x0 (see Figure 6.5: Jet velocity profile in the unsteady gas-jet model (p. 46) ), such
that the jet velocity is:

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Spray Models

(6.52)

in which is a constant with a fixed value of 0.6. Applying the parabolic entrained gas-jet velocity
profile along the spray axis is very effective in reducing the mesh-size dependency of the breakup
models.

In Ansys Forte, the Gas Entrainment Constant K in Equation 6.43 (p. 44) is a user-defined input. A
larger value of K promotes gas entrainment and thus reduces spray penetration length.

Figure 6.5: Jet velocity profile in the unsteady gas-jet model

6.2. Hollow-Cone Spray Models

Hollow-cone sprays are typically created by pressure-swirl injectors. The injector contains internal swirl
vanes that produce rotational motion in the liquid. The liquid forms a film along the inside walls of the
injector with an air core in the center. The liquid film becomes a free sheet when exiting the injector,
and the tangential velocity of the liquid becomes radial. As the radial distance from the centerline to
the sheet increases, the rotation decreases due to conservation of angular momentum. Additionally,
because of the conservation of mass, the sheet thins as it progresses, and subsequently disintegrates
into droplets, forming a hollow cone spray. Once droplets are formed, their behavior is governed by
secondary breakup, drag, collision, coalescence and vaporization.

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 Hollow-Cone Spray Models

The modeled processes in Ansys Forte are sketched in Figure 6.6: Modeled processes in a hollow-cone
spray (p. 47) . Both inwardly-opening (with an air core but no pintle) and outwardly opening (with a
pintle but no air core) are considered. These two sub-models governing the behavior of these sprays
are described in the following sub-sections.

Figure 6.6: Modeled processes in a hollow-cone spray

6.2.1. Linearized Instability Sheet Atomization (LISA) Model

The transition from internal injector flow to a fully developed hollow-cone spray is modeled using
the linearized instability sheet atomization (LISA) model [67] (p. 86) . In the LISA model, the process
is divided into three stages:

1. Film formation

2. Sheet breakup

3. Atomization

The modeling of each of these stages is described in the following sub-sections.

6.2.1.1. Film Formation

The centrifugal motion of the liquid within the injector creates a liquid film surrounding an air core.
The thickness of the film, t f, is related to the mass flow rate, , by
(6.53)

where is the liquid density, u the axial component of velocity at the injector exit, d 0 the injector
hole diameter. u is related to the total velocity U by
(6.54)

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Spray Models

where the cone half-angle is a user-specified input parameter for a specific injector. The total
velocity U is related to the pressure drop across the injector exit by

(6.55)

Based on similarity considerations between swirl ports and nozzles, the discharge coefficient k v is
set to a fixed value, 0.7, but to guarantee that the size of the air core is non-negative, the following
expression is used for k v,

(6.56)

6.2.1.2. Sheet Breakup

The sheet-breakup model assumes that a two-dimensional, viscous, incompressible liquid sheet of
thickness 2h moves with velocity U through a quiescent, inviscid, incompressible gas medium. A
spectrum of infinitesimal disturbances of the form
(6.57)

is imposed on the initially steady motion and produces fluctuating velocities and pressures for both
the liquid and the gas, where is the initial wave amplitude, is the wave number, and
is the complex growth rate of the surface disturbances. The most unstable disturbance
has the largest value of , denoted by , and is assumed to be responsible for sheet breakup.
Thus, it is desired to obtain a dispersion relation from which the most unstable disturb-
ance can be deduced.

Two solutions that satisfy the liquid governing equations subject to the boundary conditions at
the upper and lower interfaces [69] (p. 86) . For the first solution, called the sinuous mode, the
waves at both surfaces are exactly in phase. For the second solution, the so-called varicose mode,
the waves are radians out of phase. Typically the sinuous mode is sufficient for representing engine
conditions, and thus a simplified form of the dispersion relation for pressure-swirl atomizers is used:

(6.58)

Here is the liquid kinematic viscosity, Q is the gas/liquid density ratio , and is the surface
tension.

Once the unstable waves on the sheet surface grow to a critical amplitude, ligaments are formed
due to the sheet breakup. The breakup time for this process is formulated based on an analogy
with the breakup length of cylindrical liquid jets, that is,

(6.59)

where is the critical amplitude at breakup, Ω is found by numerically maximizing Equa-

tion 6.58 (p. 48) as a function of k. The corresponding breakup length L is estimated by

(6.60)

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 Hollow-Cone Spray Models

where the quantity is given a constant value 12. Based on a mass balance, the resulting
ligament diameter at the point of breakup is derived as
(6.61)

where K s is the wave number corresponding to the maximum growth rate, Ω. Based on the assump-
tion that the sheet is in the form of a cone with its vertex at a point behind the injector orifice, the
sheet half-thickness h at the breakup position L, is approximately

(6.62)

where
(6.63)

Assuming that breakup occurs when the amplitude of the most unstable wave is equal to the radius
of the ligament dL, then a mass balance gives the drop size d D

(6.64)

where the most unstable wave number KL is given by

(6.65)

based on an analogy to Weber’s result for growing waves on cylindrical, viscous liquid columns.

6.2.1.3. Atomization
As a consequence of the sheet breakup process described above, fuel droplets are introduced into
the computational domain with certain initial conditions. Subsequently, the droplets are subject to
secondary breakup (modeled using the Taylor-Analog-Breakup model), collision and coalescence,
aerodynamic drag, vaporization, and wall impingement. The models used to describe the atomization
physics are described in the following sections.

6.2.2. Taylor-Analog-Breakup Model

The Taylor-Analog-Breakup (TAB) model [54] (p. 86) is used to model the secondary breakup of the
droplets in hollow-cone sprays. The TAB model exploits an analogy between a distorted droplet and
an oscillating spring-mass-system. The external forces acting on the mass, the restoring force of the
spring, and the damping force are analogous to the gas aerodynamic force, the liquid surface tension
force, and the liquid viscosity force, respectively. The force balance on the droplet gives

(6.66)

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Spray Models

where t is time, y is the normalized (by the drop radius) drop distortion parameter, σ is the surface
tension coefficient, and the subscripts g and l denote the gas and liquid phase, respectively. It is as-
sumed that breakup occurs if and only if y > 1 [54] (p. 86) . When this condition is satisfied, the droplet
breaks up into smaller children droplets with sizes determined by an energy balance taken before
(subscript 1) and after (subscript 2) the breakup as

(6.67)

In Ansys Forte’s TAB model used in the present study, the droplet size after breakup, r 2, is assumed
to follow a Rosin-Rammler distribution [4] (p. 83) .

6.3. Fan Spray Models

A fan spray is typically injected from a slit injector installed in certain Direct-Injection-Spark-Ignition
engines [75] (p. 87) , which is designed to achieve a specific fuel-air mixture preparation requirement.
The slit injector uses a planar nozzle with a wide opening angle, allowing spray injected and dispersed
into a large space while inducing sufficient air entrainment. The typical inner structure of a slit injector
and modeling assumptions are illustrated in Figure 6.7: Modeled processes in a fan spray, front view
(left) and side view (right) (p. 51) . It is assumed that a planar liquid sheet is formed when fuel is injected
via the nozzle exit. As in hollow-cone sprays, the liquid sheet expands its surface area and thins as it
progresses downstream. The shear force exerting on the liquid-air interface causes instability and breaks
the sheet into ligaments, where further instability and breakup take place. After the ligaments are broken
into droplets, their dynamic and thermodynamic processes are governed by secondary breakup, drag,
collision, coalescence, and vaporization.

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 Fan Spray Models

Figure 6.7: Modeled processes in a fan spray, front view (left) and side view (right)

The liquid sheet formation process is largely determined by the slit geometry and internal nozzle flow
conditions. The discharge coefficient is calculated as:

(6.68)

in which is the mass flow rate, is the slit nozzle exit area, calculated as , where
is the slit width, is the slit height, and is the slit angle. is the difference between sac pressure
and back pressure. It is assumed that the actual area utilized by flow when liquid fuel exits the nozzle
can be calculated by . As a result, the injection velocity of the liquid sheet is given by:

(6.69)

The process of the liquid sheet breaking into ligaments is modeled in a similar way as the sheet
breakup described in Sheet Breakup (p. 48) . The breakup length is estimated by:

(6.70)

where is the growth rate of the most unstable wave on the surface of the liquid sheet, and the
quantity is a tunable constant, taken as 12 by default. Based on mass conservation principles,
the liquid sheet thickness at the location of breakup is given by:

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Spray Models

(6.71)

And the diameter of the ligament as a result of sheet breakup is calculated as:
(6.72)

where is the wave number corresponding to the maximum growth rate, . As described in Sheet
Breakup (p. 48) , in considering the breakup of ligaments into droplets, another linearized instability
analysis provides the most unstable wave number on the ligament, denoted as and calculated by
Equation 6.65 (p. 49) , which is related to the droplet diameter by Equation 6.64 (p. 49) .

The droplets generated from the liquid sheet and ligament breakup processes will experience secondary
breakup, and this is modeled with the TAB model described in Taylor-Analog-Breakup Model (p. 49) .
The droplets are also subject to collision and coalescence, aerodynamic drag force, evaporation, and
wall impingement; these are the topics of the following sections.

6.4. Droplet Collision and Coalescence Model

Droplet collision and coalescence are important physical phenomena in dense sprays. Droplets collide
with each other, either due to fuel injection arrangement or droplets’ random motion induced by tur-
bulence, affecting droplet property distributions locally and globally. Ansys Forte uses a phenomenolo-
gical model to simulate the outcomes of droplet collisions. Knowing the properties of two colliding
droplets, Forte determines the outcomes of collision from the following possibilities [47] (p. 85) ,
[54] (p. 86) :

1. Bounce Droplets do not contact due to a layer of gas between them.

2. Coalescence Droplets collide and form one larger droplet.

3. Near head-on separation Also known as "reflexive separation;" droplets separate after collision,
possibly forming satellite droplets.

4. Off-center separation Also known as "grazing separation" or "stretching separation;" droplets sep-
arate after collision, possibly forming satellite droplets.

In general, the specific outcome depends on forces acting on the colliding pair of droplets. At low
Weber numbers, surface forces dominate over liquid inertia forces, and the droplets are more likely to
coalesce. At higher Weber numbers, the liquid inertia forces become more important, and separation
after collision is more likely to occur. With further increase of the Weber number, the dominant liquid
inertia forces cause shattering of the colliding droplets as they separate, forming a group of small
droplets.

More specifically, prediction of collision outcomes is governed mainly by three non-dimensional numbers:

1. Droplet size ratio: in which and are the diameters of the smaller and
larger droplets, respectively;

2. Droplet Weber number: in which ρ is the liquid density, U is the magnitude of

relative velocity between droplets, and σ is the surface tension coefficient.

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 Droplet Collision and Coalescence Model

3. Impact parameter: B. The impact parameter defines the geometric orientation of the interacting
droplets. More detailed descriptions can be found in [47] (p. 85) and [34] (p. 84) .

The distribution of collision outcomes in the impact parameter and Weber number space is visualized
in Figure 6.8: Typical regime map for determining the collision outcome [47] (p. 53) , assuming that
the droplet size ratio is one:

Figure 6.8: Typical regime map for determining the collision outcome [47] (p. 85)

The three curves (C1, C2, and C3) that distinguish collision outcome regimes are summarized in
Table 6.1: Definitions of the three curves presented in Figure 6.8: Typical regime map for determining
the collision outcome [47] (p. 53) .

Table 6.1: Definitions of the three curves presented in Figure 6.8: Typical regime map for
determining the collision outcome [47] (p. 53)

C1

C2

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Spray Models

C3

In which Θ' is a shape factor of value 3.351, , , and are functions of Δ and . Detailed definitions
can be found in Ref. [47] (p. 85) .

In the separation outcomes (outcomes 3 and 4), there is a possibility of satellite droplets being produced.
Munnannur’s model [47] (p. 85) predicts the sizes and numbers of these secondary droplets also.

To simulate droplet collision in sprays, it is practical to employ a stochastic and sampling approach
similar to that in [5] (p. 83) . Instead of computing the collision process for every droplet, Ansys Forte
treats droplets in a parcel as a whole when assessing their probability of colliding with droplets in an-
other parcel. All the droplets in parcel A are assumed to behave in the same way, they either do or do
not collide with the droplets in parcel B based on the probability.

The probable number of collisions of the two colliding droplet parcels can be written as:
(6.73)

in which and are the numbers of droplets within the two parcels, and are the droplets radii,
is the magnitude of relative velocity between droplets, is the time step, and is the control
volume in which the parcels are allowed to collide.

As in Amsden’s approach [5] (p. 83) , the probability that the two parcels will collide or not is computed
based on the probable number of collisions (n ). The probability is compared to a random number
chosen in the interval (0,1) to decide whether the collision will happen or not.

Droplets are more likely to collide with those in close neighborhood. However, the definition of close
neighborhood is challenging, considering its validity in physics and the associated numerical issues. In
the collision model of O’Rourke, [54] (p. 86) spray particles are allowed to collide only if they reside in
the same computational cell. In a cylindrical mesh, the cell size around the spray axis can be very small,
preventing collisions from occurring. This treatment introduces dependency of spray collision results
on the CFD mesh size, which is not desirable. Ansys Forte implements three advanced models to remove
the dependency of numerical parameters such as mesh size.

6.4.1. Radius of Influence (ROI) Collision Model

In the collision model of O’Rourke, [54] (p. 86) spray particles are allowed to collide only if they reside
in the same computational cell. In a cylindrical mesh, the cell size around the spray axis can be very
small, preventing collisions from occurring.

The Radius-of-Influence (ROI) collision model [47] (p. 85) is used in Ansys Forte to remove both mesh-
size dependency and time-step dependency for the droplet collision process. In the ROI method, one
particle is allowed to collide with another only if this particle resides within in the radius of influence
of the other. Collision partners of a certain parcel are searched for within a "sphere of influence"
centered at the parcel's location. All parcels within this sphere are possible collision partners for collide
with the centered parcel. This approach removes the dependency on the CFD mesh size (as seen in
O'Rourke's model [54] (p. 86) ), and the dependency on collision mesh size if a separate collision
mesh is used [70] (p. 86) .

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 Droplet Collision and Coalescence Model

The issue of time-step dependency was also investigated in Munnannur 2007 [48] (p. 85) in light of
the observation that the time step must be properly chosen such that the average distance traveled
by a particle within the time step is a fraction of the average cell length. Using the ROI approach, the
" mean collision time" (MCT) for each cell is estimated as:

(6.74)

in which is the maximum droplet velocity magnitude in the cell, is the Radius of Influence,
is the number of parcels in the cell, and is a constant. The global MCT is then the minimum
of the cell MCTs. In Ansys Forte, the MCT is calculated for each parcel based on the ROI concept:

(6.75)

in which is the average droplet velocity magnitude, and is number of parcels in the sphere
of influence. The global MCT is taken as the minimum of all parcels' MCTs. The time step is dynamically
controlled, such that if is smaller than the computational time step, is chosen as the com-
putational time step; if is greater than the time step, collisions occur only when the accumulated
time of is reached.

To avoid imposing a small collision time step on the entire engine simulation, the collision cal-
culations are sub-cycled within the CFD time step if < . After each sub-cycle, all the droplet
properties except their spatial locations are updated to reflect the collision outcomes, and these up-
dated properties are used to predict the collision process in the next sub-cycle.

In the ROI model, the radius-of-influence is an input parameter in Ansys Forte that assumes the sug-
gested value of Munnannur 2007 [48] (p. 85) by default.

6.4.2. Collision Mesh Model

In addition to the ROI model, Ansys Forte includes an alternative approach to mitigating the mesh
dependency of the collision model [74] (p. 87) . This is the collision mesh model, which employs a
pseudo cylindrical collision mesh separate from the CFD computational mesh. The collision mesh is
based on a cylindrical coordinate system that is coaxial with the spray. To further reduce non-
axisymmetry of the predicted spray structure, the collision mesh is rotated at a random angle around
the spray axis at every time step. In this method, only parcels in the same collision mesh cell, instead
of a CFD cell, are allowed to collide.

Use of the collision mesh model requires specification of the diameter, height, and number of grids
along the azimuthal direction of the collision mesh.

6.4.3. Adaptive Collision Mesh Model

The adaptive collision mesh model [32] (p. 84) also uses a pseudo-collision mesh to partition parcels
into collision partners, but is more flexible in that the collision mesh adaptively encloses the evolving
spray structure during simulation. This is unlike the previous model in which a cylindrical collision
mesh is prescribed. It is helpful in modeling collisions when the spray structure is not axisymmetric,
in other words, sprays injected from multi-hole injectors with an asymmetric hole arrangement.

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Spray Models

The adaptive collision mesh is constructed in every time step prior to the spray collision calculation.
It starts with a bounding box enclosing all the spray parcels, and divides the box equally into 8
smaller cells if it contains too many parcels (that is, the number of parcels exceeds a threshold count,
taken as 100). All the cells are recursively checked and divided further if needed, until each cell has
a parcel count less than the threshold and the construction of the collision mesh is completed. Spray
parcels are allowed to collide only if they are stationed in the same collision cell in the current time
step. In each time step, the spray parcels’ coordinates are rotated in a random manner in 3D space,
constructing the initial collision cell, in order to remove any preference in the direction of the collision
mesh.

Spray structures predicted by the adaptive collision mesh model are expected to be similar to those
predicted by the ROI collision model (Radius of Influence (ROI) Collision Model (p. 54)) but the latter
is computationally more expensive when the parcel number is large (>100,000).

6.5. Multi-Component Droplet Vaporization Model

Ansys Forte uses a discrete multi-component (DMC) fuel-vaporization model [60] (p. 86) model to rep-
resent the vaporization of spray droplets. The DMC vaporization model tracks the individual components
(molecules) of an actual surrogate fuel during the evaporation process and allows coupling with the
reaction kinetics of the individual fuel components. In the DMC model, an explicit form of the equation
that determines the heat flux from the surrounding gas mixture to the droplet-gas interface is obtained
from an approximate solution of the quasi-steady energy equation. The model is formulated to track
each component of the fuel regardless of the direction of the process, that is, whether evaporation
from the droplet surface or condensation into the droplet is occurring.

The DMC vaporization model considers a spherical liquid droplet that consists of a finite number of
components vaporizing without chemical reactions in a gaseous environment. Radiation and second-
order effects such as the Soret and Dufour effects are assumed to be negligible.

6.5.1. Liquid Phase Balance Equation

With no absorption of ambient gas into the spherical liquid droplet, a general form of the governing
equation for the change in the liquid fuel distribution is
(6.76)

where y i is the mass fraction of component i in the liquid droplet, ρ i is the mass density of the liquid
fuel, R is the droplet radius, and is the vaporization rate per unit area of species i.

The change of liquid droplet energy is obtained from the conservation equation of energy for the
two phase system consisting of the droplet and the surrounding gas mixture as

(6.77)

where c v,l is the specific heat of the liquid fuel, q i is the heat transfer rate from the droplet surface
to the interior per unit area, and T d and T s are the average droplet temperature and surface temper-
ature, respectively.

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 Multi-Component Droplet Vaporization Model

6.5.2. Governing Equations for Gas Phase

The transport portion of the conservation equation of species in the gas phase is
(6.78)

where v and ρ are the velocity and density of the gas mixture, respectively, and are the mass
fraction and diffusion coefficient of species i, and is the source term from vaporization.

Summation of Equation 6.78 (p. 57) gives the species conservation equation for the two-species system
(fuel and air) as
(6.79)

where yF is the total mass fraction of fuel species, D is the average diffusion coefficient of the fuel
species, and Sg is the total vaporization source term.

The energy conservation equation for the gas phase is

(6.80)

where T is the temperature, is the thermal conductivity, is the mixture specific heat, C PA is the
specific heat of air, and is the average value of the product of specific heat and the diffusion
coefficient of the fuel species. The last term in Equation 6.80 (p. 57) represents energy transport due
to inter-diffusion of species.

6.5.3. Vapor-Liquid Equilibrium

The equilibrium at the interface between the liquid droplet and the surrounding gas is based on the
assumption that the chemical potential for the liquid phase, l, and the vapor phase, v, are equal for
each species, i. Assuming an ideal solution, the surface mass fraction of fuel vapor can be determined
using Raoult’s law. For a mixture of discrete components, Raoult’s law is
(6.81)

where is the partial pressure of species i in the vapor phase at the droplet surface, is the
vapor pressure of species i at temperature T, x is the mole fraction and the subscripts v and l denote
the vapor phase and liquid phases, respectively. The species vapor pressure is given by the Clausius-
Clapeyron equation.

6.5.4. Determination of Surface Temperature

The surface temperature of the droplet is determined from a heat and mass transfer balance at the
interface between the droplet and the surrounding gas. There are two regimes of heat transfer, that
is, heat transfer occurring from the inside of the droplet to the surface, qi, and heat transfer occurring
from the outer gas to the surface, qo. The rate of heat transfer balances the required heat for vapor-
ization at the surface
(6.82)

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Spray Models

where is the latent heat of the fuel at the surface temperature, and is the mass vaporiz-
ation rate.

The heat transfer from inside the droplet is modeled as a convective heat-transfer process with internal
circulation taken into account. The effective heat transfer coefficient for the outer flux is determined
from an approximate solution of the energy equation for the vapor phase with the effects of inter-
diffusion and Stefan flow considered. An explicit equation that relates the vaporization rate, , to
the temperatures of the droplet and the surrounding gas mixture can be derived as [60] (p. 86)

(6.83)

where h i,eff is the heat transfer coefficient inside the droplet, which is determined from the thermal
conductivity, λ, and the unsteady equivalent thickness of the thermal boundary layer, r 0 is the droplet
radius, Sh is the Sherwood number, Nu is the Nusselt number, C p is the average specific heat of the
gas mixture including fuel vapor, K is a correlation factor defined by Ra and Reitz 2003 [59] (p. 86) ,
[CA] is the inter-diffusional difference of energy flux between fuel and air, , is
the average diffusion coefficient of fuel species, y F0 and y Fsur are the mass fractions of fuel at the
interface and far away, respectively, and T sur is the surrounding gas temperature.

The rate of mass transport at the droplet surface is calculated using the high mass transfer rate
equation with Spalding’s transfer number [71] (p. 87)
(6.84)

where g m is the mass transfer coefficient determined from , and B M is Spalding’s

transfer number, .

6.5.5. Modeling Boiling, Including Flash Boiling

Assuming that 1) the droplet surface distortion can be neglected so that the droplet maintains its
spherical shape, 2) there is no sudden break-up of the droplet due to internal phenomena such as
micro-explosions, and 3) the droplet surface temperature remains at the boiling temperature as long
as the assumption of equilibrium is valid, a similar formulation to Equation 6.83 (p. 58) is obtained
for the boiling process by setting the surface temperature equal to the boiling temperature, T b, and
the surface mass fraction to unity. The boiling formulation is written as

(6.85)

where is the coefficient for the contribution of heat transfer by internal circulation at the sat-
uration temperature, α sh is the heat transfer enhancement through the effect of nucleation. The
vaporization rate calculated based on Spalding’s mass transfer number (Equation 6.84 (p. 58) ) is no
longer valid under these conditions.

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 Wall Impingement Model

6.6. Wall Impingement Model

When an airborne spray droplet hits a wall surface, the wall impingement model in Ansys Forte determ-
ines the outcome of the collision between the droplet and the wall, depending on the Reynolds number
and Weber number of the incident droplet and the surface condition. Four impingement regimes are
considered, including stick, rebound, spread and splash (Figure 6.9: Wall impingement regimes (p. 59)
). For a wetted surface, the stick regime occurs as the impact energy carried by the incident droplet is
very low and the droplet adheres to the film in nearly spherical form. As the impact energy increases,
the air layer trapped between the droplet and the surface causes low energy loss and the droplet re-
bounds. When the impact energy is further increased to a certain level, the impinging droplet spreads
and merges with the film. Finally, splash occurs at very high impact energy, where the incident droplet
flies away from the impinging site and breaks up into many smaller secondary droplets.

Figure 6.9: Wall impingement regimes

The regime transition criteria for a wetted wall as used in [9] (p. 83) are employed in Ansys Forte:

1. Stick:

2. Rebound:

3. Spread: and

4. Splash:

Re n and We n are the Reynolds number and Weber number of the incident droplet, respectively. They
are defined as:
(6.86)

(6.87)

where is the liquid density, is the droplet’s velocity normal to the impact surface, D is the droplet
diameter, is the liquid viscosity, σ is the surface tension.

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Spray Models

Among these impingement regimes, splash is the most important and complex one. It is commonly
observed in engineering applications, such as port fuel injection engines. The splash threshold is
proposed by Han et al. [24] (p. 84) in the form of:

(6.88)

where β is non-dimensional surface roughness (roughness height/incident droplet diameter), δ is non-

dimensional film thickness (film thickness/incident droplet diameter). The absolute value of surface
roughness is exposed as a user input in Ansys Forte. Typical roughness values range from 0.1 micron
(for very smooth surfaces, such as glass surfaces) to 5 micron (for rough surfaces, such as metal surfaces).

Splash results in the rebounding of many smaller secondary droplets from the impinging location. The
properties of the secondary droplets are modeled statistically, following the formulations derived by
Han et al. [24] (p. 84) . These properties are described below.

6.6.1. Mass Fraction of Secondary Droplets

Experiments show that a fraction of the incident droplet will remain on the surface after splash. Based
on experimental observation, the ratio of the total mass of the secondary droplets m and the incident
droplet mass M increases rapidly from zero to a value around 0.75, and then remains constant. The
correlation for the mass fraction is given as
(6.89)
where

6.6.2. Size of Secondary Droplets

The size of the secondary droplets d is modeled using a Nukiyama-Tanasawa distribution:

(6.90)

The mean size dm is derived as

(6.91)

where D is the incident droplet diameter, ρ l is the liquid density, ρ g is the ambient gas density.

6.6.3. Velocity of Secondary Droplets

The velocity of a secondary droplet is modeled statistically based on experimental observations. The
velocity is given as
(6.92)

where w and v are the normal and tangential velocity components of the incident droplets, is the
unit normal vector to the impinged wall surface, is the unit vector tangent to the impinged surface
and in the plane made by and the incident droplet velocity, and is defined as . The normal
velocity component w is modeled using a Nukiyama-Tanasawa distribution

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 Wall Film Model

(6.93)

where the mean of the distribution w m is defined as a function of the incident angle α (the angle
between the surface normal and the incident droplet velocity) and azimuthal angle ϕ as
(6.94)

The azimuthal angle is defined as the angle made by the tangential velocity of the secondary droplet
and the vector , and it lies in the interval [-π, π ]. It is statistically chosen according to the distribution
proposed by Naber and Reitz [49] (p. 85)
(6.95)

Where P is a random number in the interval [0, 1] and γ is a parameter related to the incident angle
α by
(6.96)

The tangential velocity of the secondary droplet is described by a Gaussian distribution as

(6.97)

Where the mean and variance δ of the distribution are given as

(6.98)

According to Han et al. [24] (p. 84) , the constants are set to be A = 0.7, B = 0.03, c 1 = 0.1, c 2 =
0.02306.

The term ζ in Equation 6.92 (p. 60) is used to describe the radial distance from the edge of the film
to the point of impact at any azimuthal angle ϕ . It is assumed to be proportional to the radial velocity

(6.99)

6.7. Wall Film Model

Liquid film may form on a wall as a consequence of sticking, splashing or spreading impingement. Wall
film dynamics is influenced by the impinging sprays, the wall conditions, and the gas flow near the
wall. The impinging spray affects the film through mass, tangential momentum, and energy addition.
The wall affects the film through the no-slip boundary condition and heat transfer. The gas flow affects
the film dynamics through tangential shear stresses and the mass and energy exchange between the
film and the gas.

The wall film model by O’Rourke and Amsden [[52] (p. 85) , [53] (p. 85) ] is employed in Ansys Forte.
This model uses a particle numerical method to represent the wall film. In the particle method, each
spray particle is tracked as a spherical particle while it moves on the wall surface. In calculating the

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Spray Models

mass and energy exchange between the wall film and the ambient gas through vaporization, the wall
film particles within the same computational cell are converted to a thin film based on the total volume
of the liquid and the boundary surface area associated with the corresponding cell.

6.7.1. Wall Film Governing Equations

The wall film mass equation is

(6.100)

where ρ l is the liquid density, h is the film thickness, is the surface gradient operator, is the
mean velocity of the film, is the wall velocity. is the mass source per unit area due to impinge-
ment, re-entrainment, or vaporization.

The motion of the wall film particles on the wall is governed by the momentum equation

(6.101)

where is the pressure due to impingement, is the pressure difference across the film, is
the shear stress on the gas side of the wall film, is the film viscosity evaluated at the mean film

temperature , and are the momentum and liquid mass source terms (per unit area), re-
spectively, due to impingement, is the unit vector normal to the wall, is the unit vector in the
direction of , is acceleration due to gravity.

Based on Han et al. [24] (p. 84) , the incident droplet velocity of a sticking or spreading particle is
treated as
(6.102)

where w p,0 and v p,0 are the normal and tangential velocity of the incident droplet. , ϕ , , are
defined in the wall impingement model section.

The wall film energy equation is

(6.103)

where C vl is the liquid specific heat, T l is the mean film temperature, T s is the gas temperature at
the film surface, T w is the wall temperature, λ is the heat conductivity of the liquid film, and
are the energy and mass source terms due to impingement. Note that is computed based
on the internal energy of the incident droplets.

6.7.2. Wall Separation Criterion

When the wall film approaches an expanding corner, the effect of its momentum may drive the film
to separate from the wall surface. The separation criterion proposed by Wegener et al. [85] (p. 87) is

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 Wall Film Model

employed in Ansys Forte. This criterion is based on a force balance analysis that considers the surface
tension forces at the top and the bottom of the film, and the gravitational force. A critical force ratio
is derived by solving the momentum equation of the film. For an expanding angle θ shown in Fig-
ure 6.10: Film separation from wall at an expanding corner (p. 63) , the critical force ratio is given as

(6.104)

where is the liquid density, is the velocity magnitude of the film, h is film thickness, σ is surface
tension, g is gravitational acceleration, and is a characteristic breakup length for the thin film
breakup, which takes the form of
(6.105)

For this correlation, the Reynolds number of the film is defined as

(6.106)

And the Weber number is based on the relative velocity between the gas and liquid film

(6.107)

where is the gas density and is the gas velocity magnitude. When the critical force ratio becomes
greater than one, the inertial force is considered to be great enough to trigger the onset of film
separation.

Figure 6.10: Film separation from wall at an expanding corner

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Chapter 7: Turbulent Flame Propagation Model
Spark-ignition engines are characterized by flame initiation near the spark location followed by flame
propagation into the engine cylinder. Ansys Forte employs the G-equation model to track the
propagation of fully developed, premixed or partially premixed, turbulent flames for this application.
When the flame is initiated by the spark, the ignition-kernel flame has a structure that is typically
smaller than the average grid size in the computational mesh. During this time, then, the kernel flame
front is first tracked by a group of discrete "particles". The calculation switches from this kernel flame
model to the G-equation model after the flame structure grows bigger than a characteristic flow length
scale. The Kernel Flame model and the G-Equation model are described in this chapter.

7.1. Discrete Particle Ignition Kernel Flame Model

Ansys Forte tracks the growth of the ignition kernel by using the Discrete Particle Ignition Kernel Flame
(DPIK) model by Fan, Tan, and Reitz [[20] (p. 84) , [77] (p. 87) ]. By assuming a spherical-shaped kernel,
the flame front position is marked by Lagrangian particles, and the flame surface density is obtained
from the number density of these particles in each computational cell. Assuming the temperature inside
the kernel to be uniform, the kernel growth rate is:

(7.1)

where is the kernel radius, is the local unburned gas density, is the gas density inside the kernel
region, and is the turbulent flame speed.

The plasma velocity is given as:

(7.2)

where and are the density and enthalpy of the unburned mixture. and are the density and
internal energy of the mixture inside the kernel. is the electrical energy discharge rate, is the
electrical energy transfer efficiency due to heat loss to the spark plug. and are user-specified
inputs (Energy Release Rate and Energy Transfer Efficiency, respectively) in Ansys Forte. A typical value
of is 0.3, as suggested by Heywood [29] (p. 84) .

The laminar flame speed in Equation 7.8 (p. 67) was multiplied by a stretch factor, , which accounts
for strain and curvature effects, and the modified correlation is used as the turbulent flame speed, ,
in the kernel stage. is the stretch factor input present in the user interface describing the stretching
effect of turbulence on flame speed. A larger value will increase the flame strain cause by turbulence
and reduce flame speed. Its effect can be large when flame propagation is weak, for example, under
high EGR or lean burn conditions. A typical range is 0.5-1.0. follows the suggested expression of
Herweg et al. [28] (p. 84) :

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Turbulent Flame Propagation Model

(7.3)

Note that curvature effects are also considered in the combustion model by the last term of Equa-
tion 7.5 (p. 67) .

The chemistry processes in the kernel-growth stage are treated in the same way as in the G-equation
combustion model (described in G-equation Model (p. 66) ). Although the transport equation of is
not solved here, the field is constructed based on the positions of the kernel particles, thus providing
the necessary information for the chemical heat release calculations.

The transition from the kernel model to the turbulent G-equation model is controlled by a comparison
of the kernel radius with a critical size that is proportional to the locally averaged turbulence integral
length scale, viz.,
(7.4)

where is a model constant and l is the turbulent length scale. is provided as a user input
(Kernel Flame to G-equation Switch Constant) in Ansys Forte with typical value 2.0.

7.2. Autoignition-Induced Flame Propagation Model

Detailed autoignition kinetics is used for ignition. Here we briefly describe the autoignition transition
criteria [68] (p. 86) from ignition kernel to G-equation. Ansys Forte checks two criteria: critical temper-
ature and size of the ignition kernel.

After the ignition kernel is formed, the flame propagation model is activated. Computational cells with
temperatures greater than the critical temperature become ignition sites. For each of these cells, if the
ignition kernel radius is greater than the TLS (turbulent length scale), a G (x ,t) = 0 surface is initialized.
This surface divides the areas where the gas temperature is lower or higher than the critical temperature.
The area inside the surface is the area of ignition.

7.3. G-equation Model

7.3.1. General Formulation

The G-equation combustion model is based on the turbulent premixed combustion flamelet theory
of Peters (2000) [56] (p. 86) . This theory addresses two regimes of practical interest:

1. The corrugated flamelet regime where the entire reactive-diffusive flame structure is assumed to
be embedded within eddies of the size of the Kolmogorov length scale η; and

2. The thin reaction zone regime where the Kolmogorov eddies can penetrate into the chemically
inert preheat zone of the reactive-diffusive flame structure, but cannot enter the inner layer where
the chemical reactions occur.

For application of the G-equation model to IC engine applications, this theory was further developed
by Tan et al. [77] (p. 87) and by Liang et al. [[42] (p. 85) , [43] (p. 85) ].

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 G-equation Model

The G-equation model consists of a set of Favre-averaged level-set equations. This includes the
equations for the Favre mean, , and its variance, , as well as a model equation for the turbu-
lent/laminar flame surface area ratio . Application of the equation for the turbulent/laminar flame
surface area ratio results in an explicit expression for the turbulent flame speed . Together with
the Reynolds-averaged Navier-Stokes equations and the turbulence modeling equations, these provide
a complete set of equations to describe premixed turbulent flame-front propagation. The equation
set used in Ansys Forte is:

(7.5)

(7.6)

where denotes the tangential gradient operator; is the fluid velocity; is the velocity of
the moving vertex; and are the average densities of the unburned and burned mixtures, respect-
ively; is the turbulent diffusivity; is the Favre mean flame front curvature; , , , and are
modeling constants (cf. ref. [56] (p. 86) ] ); and are the Favre mean turbulent kinetic energy and
its dissipation rate from the RNG k-ε model; is the turbulence intensity.

7.3.2. Laminar and Turbulent Flame Speed Correlations

The prediction of the turbulent burning velocity plays a crucial role in the modeling of SI engine
combustion. The laminar flame speed is one of the most important scaling factors in most of the
published correlations for the turbulent flame speed.

7.3.2.1. Laminar Flame Speeds

Laminar flame speed is an intrinsic property of a premixed fuel/air mixture for given unburned
temperature, pressure, and composition (species mass fractions). The composition can be charac-
terized using two derived parameters: equivalence ratio and diluent fraction. Equivalence ratio can
be defined using the concentrations of C, H, and O atoms as:

(7.7)

Diluent fraction can be estimated by assuming the inert diluent mixture as complete combustion
products. The diluent may consist of CO2 , H2 O, N2 , as well as excess O2 for lean mixtures. It is a
function of equivalence ratio, mass fractions of CO2, H2O, and the C/H/O ratio in the fuel species.

In Ansys Forte, two options are available to specify laminar flame speeds. One is using the power-
law correlations, the other is through table look-up. For details on using table look-up, see Laminar
Flame Speed Through Table Look-up (p. 69) .

7.3.2.1.1. Power-law Formulation

The "power law" formula [46] (p. 85) can be written as:

(7.8)

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Turbulent Flame Propagation Model

where the subscript ref means the reference condition (typically at 298 K and 1 atm) and the
superscript 0 means the flame is planar and unstretched. is a factor accounting for the diluent’s
effect.

7.3.2.1.2. Laminar Flame Speed at Reference State

The reference flame speed can be specified using two different formulas.

The first formula is:

(7.9)

Values for , and for selected fuels are listed inTable 7.1: Values for , , and in
the Metghalchi formula (p. 68) according to Metghalchi et al. 21 .

Table 7.1: Values for , , and in the Metghalchi formula

Fuel (cm/sec) (cm/sec)

methanol 36.9 -140.5 1.11
propane 34.2 -138.7 1.08
iso-octane 26.3 -84.7 1.13
gasoline 30.5 -54.9 1.21

Unfortunately, Equation 7.9 (p. 68) gives negative flame speeds for very lean or very rich mixtures.
One practical solution to this problem is to follow the expression proposed by Gülder 14 in which
the flame speed will never be driven negative, viz.,
(7.10)

where , , , and are data-fitting coefficients. For iso-octane, a group of values for the coeffi-
cients in Equation 7.10 (p. 68) can be obtained by correlating the data of Metghalchi et al. within
the range 0.65 < f < 1.6. For example, then, coefficients obtained for iso-octane's reference flame
speed are:

=26.9; = -0.134; =3.86; =1.146

7.3.2.1.3. Temperature and Pressure Dependencies

The exponents and in Equation 7.8 (p. 67) describe the temperature and pressure depend-
encies. These exponents were treated as generic for all fuel types in Metghalchi et al. 21 and
correlated as functions of equivalence ratio as:
(7.11)
(7.12)

Values obtained using least-squares fits are given as

= 2.98; = -0.8; =1

= -0.38; = 0.22; =1

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 G-equation Model

An additional set of parameters for gasoline were reported by Rhodes et al. 57 (p. ?) :

= 2.4; = -0.271; = 3.51

= -0.357; = 0.14; = 2.77

7.3.2.1.4. Diluent Effect

This effect by the diluent is usually accounted for by a term such as in Equation 7.8 (p. 67)
. The expressions for this factor take the form:
(7.13)

or
(7.14)

depending on whether mole fraction or mass fraction is selected, where is the mole fraction
of diluent; is the mass fraction of diluent; are empirical constants. Fitted
values from the literature are:
(7.15)
(7.16)

7.3.2.1.5. Laminar Flame Speed Through Table Look-up

The laminar flame speed value returned by table look-up is the unstretched flame speed, which
is comparable to the value calculated using Equation 7.8 (p. 67) . It does not contain the stretch
factor described in Equation 7.3 (p. 66) . The details of working with flame speed table lookup
is described in Flame-Speed Table Editor in the Ansys Forte User's Guide.

7.3.2.2. Turbulent Flame Speeds

The ratio between turbulent flame speed and laminar flame speed is given as

(7.17)

is the laminar flame speed; and are the turbulence integral length scale and the laminar
flame thickness, respectively. The term in Equation 7.17 (p. 69) is a progress variable, which takes
the form

(7.18)

in Equation 7.18 (p. 69) is the Flame Development Coefficient, a model constant relevant to
spark ignition. Physically, the progress variable models the increasingly disturbing effect of the
surrounding eddies on the flame front surface as the ignition kernel grows from the laminar flame
stage into the fully developed turbulent stage. is needed only when a spark exists. The model
constant is available in the User Interface under Models > Spark Ignition. It is provided with an

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Turbulent Flame Propagation Model

appropriate default value that is applicable in most cases. Increasing the value of this variable will
expedite the transition from the laminar kernel flame to the fully developed turbulent flame. See
Spark Ignition in the Ansys Forte User's Guide .

The other model constants, , and are generic for any turbulent flame (both kernel flame or
fully developed flame). They need to be provided as long as the G-equation model is used. Suggested
values were provided by Peters 2000 56 (p. 86) , and options for user definition are available in the
User Interface. Here we present brief explanations of these constants:

: Coefficient in equation , where is fully-developed turbulent flame speed, is turbu-

lence velocity, defined as sqrt(2/3*k), with being turbulent kinetic energy. The suggested value
is 3.0, which was obtained by fitting experimental data.

: Coefficient in equation , where and are turbulent diffusivity and

laminar diffusivity, respectively. Suggested value is 1.0, which is based on Damkohler's publication
in 1940 8 . A subsequent DNS study by Wenzel [86] (p. 87) suggested a similar value, 1.07.

: Coefficient in equation , where is turbulent diffusivity , is turbulence velocity, is

turbulence integral length scale. Suggested value is 0.78.

The turbulent flame speed correlation described above (Equation 7.17 (p. 69) ) is based on the
theory of Peters 56 (p. 86) . This correlation requires the turbulence integral length scale, , as an
input. However, the integral length scale is not well defined in LES models, and a correlation not
dependent on is needed when the G-equation model is used with the LES model. For this purpose,
an alternative correlation by Clavin and Williams 17 (p. 83) is provided:

(7.19)

When , the Clavin-Williams correlation reduces to , which is consistent with the Peters
correlation (Equation 7.17 (p. 69) ). is the only adjustable model input to this correlation. When
used with LES, since is the subgrid turbulence velocity, is expected to be larger than the value
used with RANS correlations, by two-to-three times.

7.3.2.3. Turbulent Flame Brush Thickness

The turbulent flame brush thickness is defined as the square root of the Favre variance of G,
:

(7.20)

For fully developed flames, the turbulent flame brush thickness is correlated with turbulence integral
length scale as 47 (p. 85) ,
(7.21)

where = 1.78.

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 G-equation Model

In the context of spark ignition, the progress variable defined in Equation 7.18 (p. 69) is used to
describe the growth of flame brush thickness from the laminar stage to the fully developed stage.
Thus, the flame brush thickness in spark ignition engine is modeled as

(7.22)

7.3.3. Flame-front Heat Release Calculation

For turbulent premixed or partially premixed flames in SI engines, the heat release due to turbulent
flame-front propagation constitutes a major portion of the total in-cylinder heat release. For this
reason, we refer to this as the "primary heat release."

The Ansys Forte G-equation model assumes a flame structure shown schematically in Figure 7.1: Nu-
merical description of the turbulent flame structure (p. 71) . For the heat-release calculation, the Ansys
Forte model builds on this assumption using the method described by Liang et al. [43] (p. 85) . This
method uses the sub-grid scale unburned/burned volumes of the flame-containing cells and assumes
that the mean flame-front surface cuts every flame-containing cell into two parts, an unburned volume
and a burned volume , as shown in Figure 7.1: Numerical description of the turbulent flame
structure (p. 71) . As the mean flame front sweeps forward, the mixture within the sweeping volume
tends to reach a local instantaneous thermodynamic equilibrium, following a constant pressure,
constant enthalpy process. The pressure is assumed to be homogeneous across the flame within the
cell, consistent with deflagration wave theory. The sub-grid scale volumes are tracked for every time
step based on the coordinate information of the cell vertices and the flame surface piercing points.

Figure 7.1: Numerical description of the turbulent flame structure

The species conversion rate and the associated primary heat release rate are calculated by first de-
termining the equilibrium concentration and adiabatic flame temperature under constant pressure
and constant-enthalpy constraints. Then for a flame-containing cell, we assume the mean flame front
sweeps throughout the unburned volume within time step dt. Taking into account the portion
of the mixture within the swept volume that reaches the equilibrium state, the species conversion
rate of species k for time step dt reads:

(7.23)

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Turbulent Flame Propagation Model

where ρ and are cell-averaged densities of the total mixture and species k and where the swept
volume is approximated by
(7.24)

where is the mean flame-front area within the cell, and the turbulent flame speed.

Finally the conversion rate of species k can be written as

(7.25)

Numerical integration of Equation 7.25 (p. 72) using an explicit Euler method gives the updated
species density .

7.3.4. Post-flame and End Gas Kinetics

In Ansys Forte, the species conversion and heat release in the regions outside the turbulent flame
brush are modeled as chemical-kinetics-controlled processes. Specifically, the computational cells in
the post-flame zone and the end-gas zone are simulated in the same manner as described in Chemistry
Solver Options (p. 29) . In these zones, the chemical processes are assumed to be primarily controlled
by the reaction pathways defined by the chemical kinetic mechanisms. The turbulence-kinetics inter-
action model can also be included for this portion in these regions.

7.3.5. Flame Quench Model

For partially premixed turbulent flames, the unburned mixture at certain locations can be leaned out
with excess air and therefore the flame may stop propagating due to charge stratification. This section
briefly describes how the method in Ansys Forte for modeling such local flame-quenching phenomena.

For laminar flames, the flammability property of an unburned mixture is mainly governed by a balance
between the heat transfer to the preheat zone due to chemical heat release and the heat loss from
the preheat zone to the unburned mixture, while for turbulent flames, disturbances from turbulence
have significant additional influence on the heat transfer balance. In the present combustion model,
local flame quenching is modeled by examining whether the local flame condition crosses the border
between the thin reaction-zone regime and the broken reaction-zone regime. Local laminar flame
thickness will increase with a decrease of laminar flame speed , thus resulting in a proportional in-
crease of the inner layer thickness. If the local laminar flame inner layer thickness is large enough
so that the inner layer can be disturbed by the Kolmogorov eddies, the chemical reactions in the inner
layer will cease due to excess heat and active species losses to the preheat zone, resulting in local
flame quenching. Therefore, a comparison between the inner layer thickness and the Kolmogorov
length scale is used as the criterion for local flame quenching, that is, flame quenching occurs
when the relation
(7.26)

is satisfied, where is determined based on the turbulence model, and is a model constant with
a typical value of 1.0.

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Chapter 8: Method of Moments
The Particle Tracking option allows inclusion of dispersed, condensed-phase material in the form of
particles. The Particle Tracking feature accounts for particle formation and destruction, and can be used
to determine properties about the amount of particulates in the system.

To describe some of the theory behind the Particle Tracking feature, we first need to define particles
in this context. Like gaseous species, each type of particle corresponds to a symbolic representation in
the chemistry set and has properties associated with it. To form particles from the gas phase, one or
more nucleation events need to be defined to identify the particle properties at inception. Chemical
composition and thermodynamic properties of the particle are defined in this way. The definition of
the particle and its properties are described in Description and Properties of Particles in the Chemkin-
Pro Input Manual.

The nucleation "reaction" is used to define how the particle (or nucleus) is created from gas-phase
species. The nucleation reaction is an irreversible reaction that provides the particle inception rate and
defines the size and the surface coverage of the nucleus. After the nuclei are formed, they start to interact
with each other as well as with the gas mixture around them. While particle-particle interactions such
as coagulation are non-chemical processes, interactions between particles and the surrounding gas
mixture can result in chemical processes taking place on the particle surface. These surface processes
might result in mass growth or reduction of the particle or might just simply recondition the particle
surface. To include the effects from all these surface processes, a surface mechanism is needed to describe
all surface reactions and associated surface species on the particle. The Particle Tracking feature then
determines the impact of individual surface reactions on the particle sizes from the expression of the
surface reactions

The sections below describe the concept and theory behind the Particle Tracking computations along
with implementation and numerical solution considerations.

8.1. Description and Properties of a Particle Population

8.1.1. Moments of Particle-Size Distribution Functions

The application of the method of moments to soot-particle formation was first reported by Frenklach
and coworkers [[21] (p. 84) , [7] (p. 83) , [22] (p. 84) ]. This method describes the average properties
of a particle population. The method of moments tracks the evolution of an aerosol system by moments
of its particle-size distribution function. The use of moments rather than the actual form of the particle-
size distribution function overlooks variations among individual particles in the aerosol system. Also,
the actual particle-size distribution function cannot be derived from its moments unless an assumption
is made regarding the form of the distribution function. Since in many practical applications only the
average properties of the aerosol system are sought, the history and properties of individual particles
may not be important such that this approximation can still be quite useful. The loss in details of the
particle-size distribution function due to the use of method of moments is compensated by compu-
tational speed with which the moments are calculated, which reduces the demand for computing

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Method of Moments

resources. Detailed descriptions of the method of moments are reported elsewhere by Frenklach et
al. [[21] (p. 84) , [7] (p. 83) , [22] (p. 84) ].

Without making any assumptions about the form of the particle-size distribution function, the
method of moments can provide overall properties of a particle system such as number density, total
particle volume fraction, total particle surface area density, and average particle size. To express these
overall properties in terms of particle-size moments, we first define the particle-size moments.

Given a particle-size distribution function , where represents a measure of particle size,

for example, particle mass or particle diameter, the r -th moment of this particle-size distribution
function is defined in Equation 8.1 (p. 74) .

(8.1)

The Particle Tracking module uses particle class, which is defined as the number of bulk species mo-
lecules in a particle core, as the measure of particle size. Both particle mass, and particle volume, are
proportional to particle class. Because particle classes are discrete numbers, the number of class
particles can be represented by a discrete function and Equation 8.1 (p. 74) is equivalent to
Equation 8.2 (p. 74) .

(8.2)

In the following sections, the summation notation of Equation 8.2 (p. 74) will be used in formulation
expressions and derivations.

8.1.2. Total Particle Number of a Particle Population

From Equation 8.1 (p. 74) we see that the zero-th moment is the total particle number of the particle
population, as shown in Equation 8.3 (p. 74) .

(8.3)

8.1.3. Total and Average Particle Mass

Since the mass of a particle is proportional to its class, the total mass of a particle population can be
calculated as :

(8.4)

Note that is the mass of a bulk species molecule comprising the particle core and is constant. The
total mass of a particle population can be expressed in a simple form as Equation 8.5 (p. 74) .
(8.5)

Here,

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 Description and Properties of a Particle Population

is the first moment of the discrete particle-size distribution function . The average particle mass of
the population can be obtained by dividing the total particle mass by the number of particles and is
given in Equation 8.6 (p. 75) ,

(8.6)

where is the average particle class of the population.

8.1.4. Total and Average Geometric Properties of a Particle Population

Similarly, the total particle volume is found to be
(8.7)

where [g/cm 3 ] is the bulk density of the particle core. By assuming that the particles are spherical,
an average particle diameter can be obtained as

(8.8)

The total sphere-equivalent surface area of a particle population is given as

(8.9)

With these equations, all basic properties of a particle population are defined for the moment method.
Several sections in the Chemkin-Pro Theory Manual, Method of Moments chapter, discuss the kinetics
models used by the Particle Tracking feature to describe formation, growth, reduction, and interaction
of the particles.

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Chapter 9: Engine Crevice Model
This model can be used to capture crevice effects when the crevice region around the piston is not
explicitly represented in the computational mesh.

9.1. Diagram and Assumptions

The schematic for the crevice model is given in Figure 9.1: Schematic diagram of the crevice volumes
and planes used in the model (p. 77) , which reproduces Figure 15 of Namazian and Heywood [51] (p. 85)
.

The flow between regions 1 through 5 is pressure driven. In the model the pressure in region 1 is
defined to be equal to the cylinder pressure, and zone 5 is at atmospheric pressure. The continuity
equations, which give expressions for the pressure in zones 2, 3, and 4, are given in equation (6) of
Namazian and Heywood [51] (p. 85) , and are reproduced here for completeness.

Figure 9.1: Schematic diagram of the crevice volumes and planes used in the model

(9.1)

(9.2)

(9.3)

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Engine Crevice Model

where the subscript ‘o’ refers to a reference condition such as the one at intake valve closing, m is
mass, p is pressure, t is time, and the double subscript means the flow from the first to the second
number. For example, in Equation 9.1 (p. 77) , the 12 subscript refers to mass flow from region 1 above
the top ring to region 2 behind the first ring.

To determine the mass flow rates in equations, two types of flow conditions are used in the theory:
isothermal and isentropic. They are used in the following situations:

9.1.1. Isentropic
Isentropic flow is assumed when the flow is at high velocity through a small orifice. This holds for
the flow through the two ring gaps at all times. It is also true for the flow over the rings when the
ring lifts off of the seat. For example, if the top ring were "airborne", there would be a small opening
connecting zones 1 and 2 and another small opening between zones 2 and 3. The flow in this case
will move quickly because of the lower restriction between zones 1 and 3, so it is assumed to be is-
entropic.

The governing equations for this flow are as follows:

(9.4)

for the mass flow rate where C d is the discharge coefficient, A g is the cross-sectional area
available to the flow, ρ is the local gas density, c is the local speed of sound and η is defined as

(9.5)

where γ is the ratio of specific heats (usually 1.4) and the subscript, ‘i’, on the pressure terms denotes
the region where the properties are calculated, with acceptable values running from 1 to 4.

Equation 9.4 (p. 78) is equation (8) and Equation 9.5 (p. 78) is equation (2) in Namazian and Heywood
[51] (p. 85) .

9.1.2. Isothermal
This is the case when the flow is relatively slow. This occurs when the flow is into or out of regions
2 and 4, with the ring sealing one of the upper or lower surfaces of the groove in the piston. In essence,
these two zones have one inlet unless the ring is not touching a surface, and therefore offer higher
resistance to the flow.

In Ansys Forte, the isothermal flow is also considered to be laminar due to the small gaps in the rings.
The governing equation in this case reduces to

(9.6)

where A is the area perpendicular to the mass flow, h is the distance between the ring and the ring
groove, the subscripts u and d represent upstream and downstream pressure, W r is the width of
the ring (the distance from the wall to where the ring touches zone 2), μ is the gas viscosity, R is
the ideal gas constant, and T is the temperature of the gas.

Equation 9.6 (p. 78) is reproduced from (9b) in Namazian and Heywood [51] (p. 85) .

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 Input Parameters

9.2. Input Parameters

Table 9.1: Crevice model input parameter labels in user interface.

Label in Interface Description

Crevice Height Top-to-Land Height of the crevice region between the top of the
crevice and the first compression ring.
Crevice Thickness Distance between the Piston edge and the Cylinder Liner,
or thickness of the crevice region.
Top Ring Gap Area Cross-sectional flow area for crevice flow between the
cylinder and the region beyond the first compression ring.
Second Ring Gap Area Cross-sectional flow area for crevice flow between the
first o-ring and the region beyond the second compression
ring.
Volume Behind Top Ring Volume behind the top compression ring.
Volume Between Ring 1 and Volume of the region between the first (top) compression
2 ring and the second compression ring.
Volume Behind Second Ring Volume behind the second compression ring.
First Ring Thickness Thickness of the first (top) compression ring.
Second Ring Thickness Thickness of the second compression ring.
First Ring Width Width (lateral) of the first compression ring.
Second Ring Width Width (lateral) of the second compression ring.
Mass of the First Ring Mass of the first (top) compression ring.
Mass of the Second Ring Mass of the second compression ring.
Bottom Clearance - First Clearance distance on the bottom side of the first
Ring compression ring.
Bottom Clearance - Second Clearance distance on the bottom side of the second
Ring compression ring.
Top Clearance - First Ring Clearance distance on the top side of the first compression
ring.
Top Clearance - Second Clearance distance on the top side of the second
Ring compression ring.

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Chapter 10: Radiation Heat Transfer Model
This chapter describes the model implemented in ANSYS Forte for radiation heat transfer.

10.1. Assumptions and Details

In internal combustion engines, radiation heat transfer mainly comes from two sources: (1) the high
temperature burned gas, and (2) soot particles. Radiation heat transfer is not negligible compared to
the convective heat transfer when there is substantial amount of soot or high temperature flame in the
combustion chamber. The radiative gas species that consist of polar gas molecules as well as soot
particles emit radiation at high temperature, which is transmitted through the combustion chamber
gas and absorbed by the walls.

A simplified model is implemented in Ansys Forte by introducing the “Optically Thin” assumption
[10] (p. 83) . Under this assumption, local gas does not absorb radiation from other parts of the gas,
and each radiating point has an unimpeded, isotropic view of the cold surroundings. If we consider the
radiating zone to have a high temperature ( ), and the surroundings as the combustion chamber walls
at a lower temperature ( ), the radiative heat loss per unit volume in the radiative region is calculated
as:

(10.1)

in which σ is the Stefan-Boltzmann constant, is the partial pressure of species in the gas mixture,
is the Planck mean absorption coefficient of species , is the mean absorption coefficient of
the soot particles.

The radiative loss term ( ) is applied per fluid cell and is one of the source terms in the fluid flow’s
energy conservation equation (see Equation 2.5 (p. 5) ). The total amount of radiative loss in a region
is calculated by adding up the loss term ( ) in each fluid cell in the region. Due to energy conservation,
the radiation heat is transferred from the fluid to the walls in the region, whose averaged temperature
is defined as the surrounding temperature ( ) in Equation 10.1 (p. 81) .

The Planck mean absorption coefficient of individual gas species is calculated as polynomial fit with
respect to temperature. Refer to Gas Species Radiation Absorption Coefficients in the Chemkin-Pro Input
Manual for more details about how the polynomial fit is set up.

The mean absorption coefficient of the soot particles is approximately calculated as:

(10.2)
in which is the soot volume fraction, and is a user input and has dimensions of [length * tem-
perature]-1. It has a default value of 700 m-1K-1. For more details about the derivation of Equa-
tion 10.2 (p. 81) , refer to Particulate Absorption Coefficient in the Chemkin-Pro Theory Manual .

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Bibliography
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[4] Amsden, A. A., P. J. O'Rourke, and T. D. Butler, "KIVA-II: A Computer Program for Chemically Reactive
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Laboratory, 1989..

[5] Amsden, A. A., "KIVA-3V: A Block-structured KIVA Program for Engines with Vertical or Canted Valves,"
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[11] Beale, J.C., R.D. Reitz, "Modeling spray atomization with the Kelvin-Helmholtz / Rayleigh-Taylor
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