Aspen Plus

Rate-Based Model of the

CO2 Capture Process by
MDEA using Aspen Plus

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Revision History
Version

Description

2006.5

First version

V7.0

Parameters of the electrolyte NRTL model have been regressed again.

The Clarke density model parameters have been regressed again.
Reaction kinetics between CO2 and MDEA has been added.
Mass transfer coefficient method has been changed to Gerster et al.
(1958).
Interfacial area factor has been changed to 2.

V7.1

Update H2S solubility model parameters

V7.1 CP1

Add N2, O2, CO and H2 to the model as Henry components

V7.2

Some mistakes in this document have been fixed:

Remove 4 unused references
Update the reference for kinetics in the introduction part from
Pacheco et al. (1998) to Rinker et al. (1997)
Update the references for CO2 solubility data from Jou et al. (1982,
1993) to Kuranov et al. (1996) and Kamps et al. (2001)
Update Henrys constant of CO2 in H2O by fitting VLE data of Takenouchi
(1964), Tdheide (1963), Dodds (1956), Drummond (1981), Zawisza
(1981), Wiebe (1940) and Houghton (1957). Update Henrys constant
of CO2 in MDEA based on the works of Wang (1992).
Update NRTL parameters between MDEA and H2O by fitting VLE data of
Xu (1991), Voutsas (2004) and Kim (2008), excess enthalpy data of
Posey (1996), Maham (1997) and Maham (2000), and heat capacity
data of Chiu (1999), chen (2001) and Zhang (2002).
Determine DGAQFM, DHAQFM, CPAQ0 of MDEAH+ by fitting VLE data of
Kuranov (1996), Kamps (2001), Ermatchkov (2006), Jou (1982) and
Jou (1993), absorption heat data of Mathonat (1995) and Carson
(2000), heat capacity data of Weiland (1997) and speciation
concentration data of Bottinger (2008) together with the interaction
energy parameters between H2O and (MDEAH+, HCO3-) and those
between MDEA and (MDEAH+, HCO3-).
Update interaction parameters between H2O and (MDEAH+, HS-) and
those between MDEA and (MDEAH+, HS-) by fitting VLE data of Kuranov
(1996), Kamps (2001) and Huang (1998).
Update figures for properties.
Calculate chemical equilibrium constants from Gibbs free energy,
Update kinetics.
Update simulation results.

Revision History

Contents
Introduction ............................................................................................................3
1 Components .........................................................................................................4
2 Process Description..............................................................................................5
3 Physical Properties...............................................................................................6
4 Reactions ...........................................................................................................12
5 Simulation Approaches.......................................................................................15
6 Simulation Results .............................................................................................18
7 Conclusions ........................................................................................................19
References ............................................................................................................20

Contents

Introduction

This file describes an Aspen Plus rate-based model of the CO2 capture process
by aqueous MDEA from a gas mixture of CH4, CO2, H2S and H2O. The model
consists of an absorber. The operation data of Dome's commercial North
Caroline plant in Canada from Ralf (2004)[1] and Daviet et al. (1984)[2] were
used to specify feed conditions and unit operation block specifications in the
model. Thermophysical property models and reaction kinetic models used in
the simulation are based on the works of Austgen et al. (1991)[3], Rinker et
al. (1997)[4] and Pinsent et al. (1956)[5]. Transport property models and
model parameters have been validated against experimental data from open
literature.
The model includes the following key features:

Introduction

True species including ions

Electrolyte NRTL method for liquid and RK equation of state for vapor

Concentration-based reaction kinetics

Electrolyte transport property models

Rate-based model for absorber with valve trays

1 Components

The following components represent the chemical species present in the

process:

Table 1. Components Used in the Model

ID

Type

Name

Formula

MDEA

Conventional

METHYL-DIETHANOLAMINE

C5H13NO2

H2O

Conventional

WATER

H2O

CO2

Conventional

CARBON-DIOXIDE

CO2

H2S

Conventional

HYDROGEN-SULFIDE

H2S

H3O+

Conventional

H3O+

H3O+

OH-

Conventional

OH-

OH-

HCO3-

Conventional

HCO3-

HCO3-

CO3-2

Conventional

CO3--

CO3-2

HS-

Conventional

HS-

HS-

S-2

Conventional

S--

S-2

MDEAH+

Conventional

MDEA+

C5H14NO2+

CH4

Conventional

METHANE

CH4

N2

Conventional

NITROGEN

N2

O2

Conventional

OXYGEN

O2

CO

Conventional

CARBON-MONOXIDE

CO

H2

Conventional

HYDROGEN

H2

1 Components

2 Process Description

The flowsheet for Dome's North Caroline plant of Canada[2] for CO2 capture by
MDEA includes an absorber and a stripper. However, only the absorber data
are reported. Table 2 represents the absorbers typical operation data:

Table 2. Data of the Dome North Caroline Plant of Canada

Absorber
Diameter

1.28m

Valve Tray

21

Weir Height

46.5mm

Weir Length

0.9m

Percentage of Open Area

12%

Hole Diameter

12mm

Pitch of holes

36mm

Sour Gas
Flow rate

37080kmol/day

CO2 in Sour Gas

0.0352(mole fraction)

H2S in Sour Gas

0.000050(mole fraction)

Sweet Gas
CO2 in Sweet Gas

0.0185

H2S in Sweet Gas

0.6ppmv

Lean Amine
Flow rate

15190kmol/day

MDEA concentration

33%(wt)

2 Process Description

3 Physical Properties

The electrolyte NRTL method and RK equation of state are used to compute
liquid and vapor properties, respectively, in the Rate-based MDEA model.
CO2, H2S, N2, O2, CO, H2 and CH4 are selected as Henry-components to which
Henrys law is applied. Henrys constants are specified for these components
with water and MDEA. In the reaction calculations, the activity coefficient
basis for the Henrys components is chosen to be Aqueous. Therefore, in
calculating the unsymmetric activity coefficients (GAMUS) of the solutes, the
infinite dilution activity coefficients will be calculated based on infinite-dilution
condition in pure water, instead of in mixed solvents.
The Henrys constant parameters of CO2 in water are regressed with the
binary VLE data[6-12], and those of CO2 in MDEA are obtained from Wang et al.
(1992)[13]. The NRTL interaction parameters between CO2 and H2O are set to
zero, and those between MDEA and H2O are determined from the regression
with binary VLE data[14-16], excess enthalpy data[17-19] and heat capacity
data[20-22].
The interaction energy parameters between H2O and (MDEAH+, HCO3-), H2O
and (MDEAH+, CO3-2), and those between MDEA and (MDEAH+, HCO3-),
GMELCC, are regressed using the ternary VLE data[23-27], CO2 absorption heat
data [28, 29], ternary heat capacity data[30] and liquid phase concentration data
of MDEA-H2O-CO2 system from NMR spectrum[31].
The interaction energy parameters between H2O and (MDEAH+, HS-) and
those between MDEA and (MDEAH+, HS-), GMELCC and GMELCD, are
regressed with the H2S solubility data in aqueous MDEA solution[23, 24, 32].
The dielectric constants of nonaqueous solvents are calculated by the
following expression:

1 1
T A B
T C

(1)

The parameters A, B and C for MDEA in Aspen Databank are 21.9957,

8992.68 and 298.15.
The liquid molar volume model and transport property models and model
parameters are adapted according to experimental data from literature. The
adaptation includes:

For liquid molar volume, the Clarke model, called VAQCLK in Aspen Plus,
is used with option code of 1 to use the quadratic mixing rule for solvents.

3 Physical Properties

The interaction parameter VLQKIJ for the quadratic mixing rule between
MDEA and H2O is regressed against experimental density data of the
MDEA-H2O system from Bernal-Garcia et al. (2003)[33]. The Clarke model
parameter VLCLK/1 is also regressed for main electrolytes (MDEAH+,

HCO 3 ) and (MDEAH+, CO 3 ) against experimental density data of the

MDEA-H2O-CO2 system form Weiland (1998)[34].

For liquid viscosity, the Jones-Dole electrolyte correction model, called

MUL2JONS in Aspen Plus, is used with the mass fraction based ASPEN
liquid mixture viscosity model for the solvent. There are three available
models for electrolyte correction and the MDEA model always uses the
Jones-Dole correction model. The three option codes for MUL2JONS are
set to 1 (mixture viscosity weighted by mass fraction), 1 (always use
Jones and Dole equation when the parameters are available), and 2
(ASPEN liquid mixture viscosity model), respectively. The interaction
parameters between MDEA and H2O in the ASPEN liquid mixture viscosity
model, MUKIJ and MULIJ, are regressed against experimental viscosity
data of the MDEA-H2O system from Teng et al. (1994)[35]. The Jones-Dole
model parameters, IONMUB, for MDEAH+, is regressed against MDEA-H2OCO2 viscosity data from Weiland (1998)[34]; that of CO32- is regressed
against K2CO3-H2O viscosity data from Pac et al. (1984)[36] and that of
HCO3- is regressed against KHCO3-H2O viscosity data from Palaty
(1992)[37].

For liquid surface tension, the Onsager-Samaras model, called SIG2ONSG

in Aspen Plus, is used with its option codes being -9 (exponent in mixing
rule) and 1 (electrolyte system), respectively. The predictions of surface
tension of the MDEA-H2O-CO2 system can be in the range of the
experimental data from Weiland (1996)[38].

For thermal conductivity, the Riedel electrolyte correction model, called

KL2RDL in Aspen Plus, is used.

For binary diffusivity, the Nernst-Hartley model, called DL0NST in Aspen

Plus, is used with its option code set to 1 (mixture viscosity weighted by
mass fraction).

In addition to the updates with the above transport properties, the aqueous
phase Gibbs free energy and heat of formation at infinite dilution and 25C
(DGAQFM and DHAQFM) and heat capacity at infinite dilution (CPAQ0) for
MDEAH+ are regressed with VLE[23-27], absorption heat[28. 29], heat capacity[30]
and liquid phase concentration data[31].
The estimation results of various transport and thermal properties are
summarized in Figures 1-8:

3 Physical Properties

1200

Density, kg/m3

1150
1100
1050
EXP MDEA
EXP MDEA
EXP MDEA
EXP MDEA
EST MDEA
EST MDEA
EST MDEA
EST MDEA

1000
950

30w t%
40w t%
50w t%
60w t%
30w t%
40w t%
50w t%
60w t%

900
0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

CO2 Loading, m ol/m ol

Figure 1. Liquid Density of MDEA-CO2-H2O at 298.15K, experimental data

from Weiland (1998)[34]

Log(Viscosity, mPaS)

1000.00

EXP MDEA
EST MDEA
EXP MDEA
EST MDEA
EXP MDEA
EST MDEA
EXP MDEA
EST MDEA

100.00

30w t%
30w t%
40w t%
40w t%
50w t%
50w t%
60w t%
60w t%

10.00

1.00
0

0.1

0.2

0.3

0.4

0.5

CO2 Loading

Figure 2. Liquid Viscosity of MDEA-CO2-H2O at 298.15K, experimental data

from Weiland (1998)[34]

3 Physical Properties

0.08

EXP MDEA
EST MDEA
EXP MDEA
EST MDEA
EXP MDEA
EST MDEA
EXP MDEA
EST MDEA

Surface Tension, N/m

0.07

30w t%
30w t%
40w t%
40w t%
50w t%
50w t%
60w t%
60w t%

0.06

0.05

0.04

0.03
0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

CO2 Loading

Figure 3. Surface tension of MDEA-CO2-H2O at 298.15K, experimental data

from Weiland (1996)[38]

Thermal Conductivity, Watt/mK

0.4
0.35
0.3
0.25
0.2
0.15
EST MDEA
EST MDEA
EST MDEA
EST MDEA

0.1
0.05

30w t%
40w t%
40w t%
60w t%

0
0

0.1

0.2

0.3

0.4

0.5

CO2 Loading, mol/mol

Figure 4. Liquid Thermal Conductivity of MDEA-CO2-H2O at 298.15K

3 Physical Properties

140

Heat cap acit y, kJ/km o l.K

120
100
80
60
40

30w t% MDEA , EXP

40w t% MDEA , EXP

30w t% MDEA , EST

40w t% MDEA , EST

20

50w t% MDEA , EXP

60w t% MDEA , EXP

50w t% MDEA , EST

60w t% MDEA , EST

0
0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

CO2 lo ad in g , m o l CO2/m o l M DEA

Figure 5. Liquid Heat Capacity of MDEA-CO2-H2O at 298.15K, experimental

data from Weiland (1997)[30]

80

A b so rp t io n h eat , kJ/m o l

70
60
50
40
30
20
10

313K, EXP

313K, EST

353K, EXP

353K, EST

393K, EXP

393K, EST

0
0

0.5

1.5

CO2 lo ad in g , m o l CO2/ m o l M DEA

Figure 6. Integral CO2 absorption heat in aqueous MDEA solution (MDEA

mass fraction = 0.30), experimental data from Mathonat (1995)[28]

10

3 Physical Properties

10000
1000

CO2 pressure, kPa

100
10
1
0.1
0.01

EXP 313K
EXP 353K
EXP 393K
EST 313K
EST 373K

0.001
0.0001
0.0001

0.001

0.01

EXP 313K
EXP 373K
EXP 393K
EST 353K
EST 393K

0.1

10

CO2 loading, mol CO2/mol MDEA

Figure 7. VLE of MDEA-CO2-H2O (MDEA mass fraction is around 0.50). Empty

symbols represent experimental data from Jou et al. (1982)[26] and full
symbols represent experimental data from Ermatchkov et al. (2006)[25]

10000

H2S Pressure, kPa

1000
100
10
EXP 40C
EST 40C
EXP 70C
EST 70C
EXP 100C
EST 100C
EXP 120C
EST 120C

1
0.1
0.01
0.001
0.001

0.01

0.1

10

H2S loading

Figure 8. VLE of MDEA-H2S-H2O (MDEA mass fraction = 0.50), experimental

data from Huang et al. (1998)[32]

3 Physical Properties

11

4 Reactions

MDEA is a tertiary ethanolamine, as shown below in Figure 9. It can associate

with H+ to form MDEAH+ but cannot react with CO2 to produce carbamate as
primary or secondary ethanolamines can.

Figure 9. MDEA Molecular Structure

The electrolyte solution chemistry has been modeled with a CHEMISTRY

model with CHEMISTRY ID = MDEA. This CHEMISTRY ID is used as the global
electrolyte calculation option in the simulation by specifying it on the Global
sheet of the Properties | Specifications form. Chemical equilibrium is
assumed with all the ionic reactions in the CHEMISTRY MDEA. In addition, a
REACTION model called MDEA-REA has been created. In MDEA-REA, all
reactions are assumed to be in chemical equilibrium except that of CO2 with
OH- and CO2 with MDEA.

A. Chemistry ID: MDEA

12

Equilibrium

MDEAH H 2 O MDEA H 3 O

Equilibrium

CO 2 2H 2 O H 3 O HCO 3

Equilibrium

HCO 3 H 2 O H 3 O CO 32

Equilibrium

2H 2 O H 3 O OH

Equilibrium

H 2 O H 2S HS H 3 O

Equilibrium

H 2 O HS S 2 H 3 O

4 Reactions

B. Reaction ID: MDEA-REA

1

Equilibrium

MDEAH H 2 O MDEA H 3 O

Equilibrium

2H 2 O H 3 O OH

Equilibrium

HCO 3 H 2 O H 3 O CO 32

Kinetic

CO 2 OH HCO 3

Kinetic

HCO 3 CO 2 OH

Equilibrium

H 2 O H 2S HS H 3 O

Equilibrium

H 2 O HS S 2 H 3 O

Kinetic

MDEA H 2 O CO 2 MDEAH HCO3

Kinetic

MDEAH HCO3 MDEA H 2 O CO 2

The equilibrium constants for reactions 1-4 in MDEA are calculated from the
standard Gibbs free energy change. DGAQFM. DHAQFM and CPAQ0 of
MDEAH+, which are used to calculate the standard AMPH+ Gibbs free energy,
are determined in this work. The DGAQFM (or DGFORM), DHAQFM (or
DHFORM) and CPAQ0 (or CPIG) parameters of the other components can be
obtained from the databank of Aspen Plus. The equilibrium constants for
reactions 5-6 in MDEA are obtained from Austgen et al. (1988) [39].
The power law expressions (T0 not specified) are used for the rate-controlled
reactions (reactions 4-5 and 8-9 in MDEA-REA):

E 1 1 N
n
a
r k T T0 exp
C i i
R T T0 i 1

(2)

Where:
r = Rate of reaction;
k = Pre-exponential factor;
T = Absolute temperature;
T0 = Reference temperature;
n = Temperature exponent;
E = Activation energy;
R = Universal gas constant;
N = Number of components in the reaction;
Ci = Concentration of component i;
ai = The stoichiometric coefficient of component i in the reaction equation.
If T0 is not specified, the reduced power law expression is used:

r kT n exp (

4 Reactions

E N
a
) C i i
RT i 1

(3)

13

In this work, the reduced expression is used. In equation (3), the

concentration basis is Molarity, the factor n is zero, k and E are given in
Table 3.
The kinetic parameters for reaction 4 in Table 3 are taken from the work of
Pinsent et al. (1956)[5]. The kinetic parameters for reaction 5 are calculated
by using the kinetic parameters of reaction 4 and the equilibrium constants of
the reversible reactions 4 and 5. The kinetic parameters for reaction 8 are
taken from the work of Rinker et al. (1997)[4] and the kinetic parameters for
reaction 9 are calculated by using the kinetic parameters of reaction 8 and
the equilibrium constants of the reversible reactions 8 and 9.

Table 3. Parameters k and E in Equation (1)

14

Reaction No.

E , cal/mol

4.32e+13

13249

2.38e+17

29451

2.22e+07

9029

1.39e+12

19141

4 Reactions

5 Simulation Approaches

Case 3 of the North Caroline plant[2] is used in the simulation.

Simulation Flowsheet The absorber of the North Caroline plant has been
modeled with the following simulation flowsheet in Aspen Plus, shown in
Figure 10.

GASOU T

LEANIN
ABSOR BER
GASIN
RICHOUT

Figure 10. Rate-Based MDEA Flowsheet in Aspen Plus

5 Simulation Approaches

15

Unit Operations - Major unit operations in this model have been represented
by Aspen Plus blocks as outlined in Table 4.

Table 4. Aspen Plus Unit Operation Blocks Used in the

Rate-Based MDEA Model
Unit Operation

Aspen Plus Block

Comments / Specifications

Absorber

RadFrac

1. Calculation type: Rate-Based

2. 21 Stages
3. Top Pressure: 55 bar
4. Reaction: Reaction ID is MDEA-REA for all stages; when
calculation type is equilibrium, Holdup is used, and in this
file, Holdup=0.028 m3, which is close to the scaled value
calculated by Holdup correlation
5. Tray Type: Glitsch Ballast
6. Tray Diameter: 1.28m
7. Weir height: 46.5mm
8. Number of valves per active area: 151.7 1/m2
9. Mass transfer coefficient method: Gerster et al. (1958)
10. Interfacial area method: Scheffe and Weiland (1987)
11. Interfacial area factor: 1
12. Heat transfer coefficient method: Chilton and Colburn
13. Holdup correlation: Bennett et al. (1983)
14. Holdup scale factor: 1
15. Film resistance: Discrxn for liquid film; Film for vapor
film
16. Additional discretization points for liquid film: 5
17. Flow model: Mixed

16

5 Simulation Approaches

Streams - Feeds to the absorber are gas stream GASIN containing H2S, CH4,
CO2 and H2O and liquid solvent stream LEANIN containing aqueous MDEA
solution loaded with some CO2 and H2S. Feed conditions are summarized in
Table 5.

Table 5. Feed specification

Stream ID

GASIN

LEANIN

Temperature: K

305.37

317.04

Pressure: bar

55.158

55

H2O

0.399

238.26

MDEA

17.75

CO2

15.83

0.1038

H2S

0.0256

0.00158

CH4

440.03

Substream: MIXED

Mole-flow: mol/sec

Prop-Sets - A Prop-Set, XAPP, has been created to report apparent mole

fraction of CO2 and MDEA in liquid streams to facilitate calculations of CO2
loading of the streams.

5 Simulation Approaches

17

6 Simulation Results

The simulation was performed using Aspen Plus V7.2. Key simulation results
are presented in Table 6 and Figure 11. Figure 11 displays both the results
using Mixed flow model (the solid line) for the tray and the results using the
CounterCurrent flow model for the tray (the dashed line). As shown by this
figure, the Mixed flow model is much better for this model, which is using a
tray column.

Table 6. Key Simulation Results

CO2 mole fraction in GASOUT

Measurement

Rate-Based MDEA model

(Mixed flow model)

1.34%

1.56%

250

Temperture, F

200

150

100
Measurement
A spenPlus: Mixed Flow Model

50

A spenPlus: CounterCurrent Flow Model

0
0

10

15

20

Stage number

Figure 11. Absorber Liquid Temperature Profile

18

6 Simulation Results

7 Conclusions

The Rate-Based MDEA model provides a rate-based rigorous simulation of the

process. Key features of this rigorous simulation include electrolyte
thermodynamics and solution chemistry, reaction kinetics for the liquid phase
reactions, rigorous transport property modeling, rate-based multi-stage
simulation with Aspen Rate-Based Distillation which incorporates heat and
mass transfer correlations accounting for columns specifics and hydraulics.
The model is meant to be used as a guide for modeling the CO2 capture
process with MDEA. You may use it as a starting point for more sophisticated
models for process development, debottlenecking, plant and equipment
design, among others.

7 Conclusions

19

References

[1] G. Ralf, Mathematische Modellierung des MDEA Absorptionsprozesses.

PhD Diss., the Rheinisch Westfli technical university at Aachen, 2004
[2] G. R. Daviet., R. Sundermann, S. T. Donelly, J. A. Bullin, Domes North
Caroline Plant Conversion to MDEA. Proceedings of Gas Processors
Association Convention, New Orleans, LA, 69 (1984)
[3] D.M. Austgen, G.T. Rochelle, C.-C. Chen, Model of Vapor-Liquid Equilibria
for Aqueous Acid Gas-Alkanolamine Systems. 2. Representation of H2S and
CO2 Solubility in Aqueous MDEA and CO2 Solubility in Aqueous Mixtures of
MDEA with MEA and DEA, Ind. Eng. Chem. Res., 30, 543-555 (1991)
[4] E.B. Rinker, S.S. Ashour, O.C. Sandall, Experimental Absorption Rate
Measurements and Reaction Kinetics for H2S and CO2 n Aqueous DEA, MDEA
and Blends of DEA and MDEA, GPA Research Report, No. 159, 1997
[5] B.R. Pinsent, L. Pearson, F.J.W. Roughton, The Kinetics of Combination of
Carbon Dioxide with Hydroxide Ions, Trans. Faraday Soc., 52, 1512-1520
(1956)
[6] S. Takenouchi and G.C. Kennedy, The Binary System H2OCO2 at High
Temperatures and Pressures. Am. J. Sci., 262, 10551074 (1964)
[7] K. Tdheide and E.U. Franck, Zeitschrift fur Physikalische Chemie Neue
Folge, BD. 37, S.387-401 (1963)
[8] W.S. Dodds, L.F. Stutzman and B.J. Sollami, "Carbon Dioxide Solubility in
Water", industrial and engineering chemistry, 1 (1), 92-95 (1956)
[9] S.E. Drummond, Boiling and Mixing of Hydrothermal Fluids: Chemical
Effects on Mineral Precipitation, Ph.D. Thesis, Pennsylvania State University,
(1981)
[10] A. Zawisza and B. Malesiska, Solubility of Carbon Dioxide in Liquid
Water and of Water in Gaseous Carbon Dioxide in the Range 0.2-5 Mpa and at
Temperature up to 473K", J. Chem. Eng. Data, 26, 388-391 (1981)
[11] R. Wiebe and V.L. Gaddy, The solubility of Carbon Dioxide in Water at
Various Temperatures from 12 to 40 C and at Pressures to 500 atm, J. Am.
Chem. Soc., 62, 815817 (1940)
[12] G. Houghton, A.M. Mclean, and P.D. Ritchie, "Compressibility, Fugacity,
and Water-solubility of Carbon Dioxide in the Region 0-36 atm and 0-100 C",
Chemical engineering science, 6, 132-137 (1957)

20

References

[13] Y. W. Wang, S. Xu, F. D. Otto, A. E. Mather, Solubility of N2O in

Alkanolamines and in mixed solvents, Chem. Eng. J. 48, 31-40 (1992)
[14] S. Xu, S. Qing, Z. Zhen, C. Zhang, J. Carroll, Vapor Pressure
Measurements of Aqueous N-Methyldiethanolamine Solutions, Fluid Phase
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