Aspen Plus

Aspen Polymers Model of the CO2 Capture

Process by DEPG
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Revision History
Version Description

V7.2 First version

V7.3 Re-verified simulation results using Aspen Plus V7.3
V7.3.2 Include transport properties for DEPGs
V8.2 Update the model to V8.2
V8.4 Update the model to V8.4
V8.6 Update the model to V8.6

Revision History 1
Contents
Revision History ......................................................................................................1

Introduction ............................................................................................................3

1 Components .........................................................................................................5

2 Process Description..............................................................................................6

3 Physical Properties...............................................................................................8
3.1 Aspen Ideal Gas Heat Capacity Model Parameters (CPIG) for Segments.............9
3.2 Copolymer PC-SAFT EOS Model Pure Parameters .......................................... 10
3.3 Copolymer PC-SAFT EOS Model Binary Parameters ....................................... 20
3.4 Transport Property Model........................................................................... 30
3.5 Validation of the Model .............................................................................. 34

4 Simulation Approach ..........................................................................................41

5 Simulation Results .............................................................................................44

6 Conclusions ........................................................................................................47

References ............................................................................................................48

2 Contents
Introduction

This document describes an Aspen Polymers model of the CO2 capture

process with physical solvent DEPG from a gas mixture of CO, CO2, H2, H2O,
N2, Ar, CH4, NH3, and H2S generated from gasification of Illinois No. 6
bituminous coal[1].
DEPG[2] is a mixture of the dimethyl ethers of polyethylene glycol with
formula CH3O(C2H4O)nCH3 where n ranges from 2 to 9. This model treats each
DEPG component as a compound made up of a CH3OCH3 end segment and n
C2H4O repeat segments. Aspen ideal gas heat capacity parameters for
CH3OCH3 and C2H4O segments are regressed against ideal gas heat capacity
data generated from DIPPR correlation[3] for individual DEPG components
(n=2 to 5). The literature data[4-27] of individual DEPG components (n=2 to 5)
for vapor pressure, liquid density and liquid heat capacity are used to
determine parameters for CH3OCH3 and C2H4O segments of the copolymer
PC-SAFT equation of state.
The available vapor-liquid equilibrium data[28-37] for selected gas components
in DEPGs are further used to identify the PC-SAFT binary interaction
parameters for various gas and segment pairs.
The experimental data of individual DEPG components (n=2 to 5) for liquid
viscosity[13-15, 17, 20, 23, 25, 37-47], liquid thermal conductivity[41] and liquid surface
tension[48-50] are used to determine parameters of transport property
correlations for CH3OCH3 and C2H4O segments.
The model is validated with the literature data on vapor pressure, liquid
density, heat capacity, viscosity and thermal conductivity for DEPG solvent[51],
relative solubilities of gas components in the DEPG solvent[52-59] and
commonly accepted design cases[1] for CO2 capture with the DEPG solvent.
The operation data for the CO2 capture process from an engineering
evaluation design case by Energy Systems Division, Argonne National
Laboratory (1994)[1] are used to specify the feed conditions and unit
operation block specifications in the process model. The designed packing
information from the literature[1] is also included in the process model, which
allows rigorous rate-based simulation to be performed. Since only the
equilibrium stage results are available in the literature, the process model
developed here is based on the equilibrium stage distillation model.
The model includes the following key features:
 Copolymer PC-SAFT equation of state model for calculating vapor pressure,
liquid density, heat capacity, and phase equilibrium

Introduction 3
  Equilibrium distillation model for absorber with designed packing
information from the literature[1]
 Transport property models

4 Introduction
1 Components

The components considered in the model are summarized in Table 1. As

already stated, DEPG is the mixture of individual DEPG components (n=2 to 9)
and each DEPG component is made up of a CH3OCH3 end segment and n
C2H4O repeat segments. In other words, DEPGs are defined as oligomers in
the model.

Table 1. Components Used in the Model

ID Type Component name Formula
CO CONV CARBON-MONOXIDE CO
CO2 CONV CARBON-DIOXIDE CO2
H2 CONV HYDROGEN H2
H2O CONV WATER H2O
N2 CONV NITROGEN N2
AR CONV ARGON AR
CH4 CONV METHANE CH4
NH3 CONV AMMONIA H3N
H2S CONV HYDROGEN-SULFIDE H2S
C2H6 CONV ETHANE C2H6
COS CONV CARBONYL-SULFIDE COS
CH2CH2O SEGMENT
H3COCH3 SEGMENT
DEPG2 OLIGOMER DIETHYLENE-GLYCOL-DIMETHYL-ETHER C6H14O3-D1
DEPG3 OLIGOMER TRIETHYLENE-GLYCOL-DIMETHYL-ETHE C8H18O4
DEPG4 OLIGOMER TETRAETHYLENE-GLYCOL-DIMETHYL-ET C10H22O5
DEPG5 OLIGOMER PENTAETHYLENE-GLYCOL-DIMETHYL-ET C12H26O6
DEPG6 OLIGOMER
DEPG7 OLIGOMER
DEPG8 OLIGOMER
DEPG9 OLIGOMER

1 Components 5
2 Process Description

The flowsheet for DEPG-based CO2 capture in the report by Energy Systems
Division, Argonne National Laboratory (ANL)[1] includes an absorber for CO2
absorption by DEPG at elevated pressure, flash tanks to release CO2 and
regenerate solvent at several different pressure levels, and compressors and
turbines to change pressures of streams. However, the process model
presented in this work focuses only on the absorber; the other unit operations
are not included.
The sour gas enters the bottom of the absorber, contacts with lean DEPG
solvent from the top counter-currently and leaves at the top as sweet gas,
while the solvent flows out of the absorber at the bottom as the rich solvent
with absorbed CO2 and some other gas components.
Two pressure levels for absorption were evaluated in the ANL report: 250 psia
and 1000 psia. For each pressure case study, the gas feed into the absorber
is the same, but the solvent flow rate and the number of equilibrium stages
used is different. Typically, to achieve a certain CO2 recovery, the high
pressure case uses less solvent and fewer stages.
Note that, although the flow rates of DEPG solvent are specified in the ANL
report, the composition profile of DEPG solvent is not given. The US patent[59]
reported the homolog distribution of DEPG solvent as follows:

Table 2. Homolog Distribution of CH3O(C2H4O)nCH3[59]

n Component ID Weight percent Average wt%
2 DEPG2 0 0
3 DEPG3 4-9 6
4 DEPG4 22-24 23
5 DEPG5 24-28 26
6 DEPG6 20-22 21
7 DEPG7 13-15 14
8 DEPG8 6-8 7
9 DEPG9 2-4 3

The model assumes the constituents of DEPG solvent to be the average

weight percentage distribution reported in Table 2.
Table 3 presents some key operation data:

6 2 Process Description
 Table 3. Operation Data of the Absorber
Low Pressure Case High Pressure Case

Absorber
Number of Stages 12 10
Diameter, ft 17 11
Packing Height, ft 3 3
Packing Type Pall ring Pall ring
Packing Size, mm 50 50
Sour Gas
Flow rate, lbmol/hr 17614.58 17614.58
CO2 in Sour Gas, mole fraction 0.2461 0.2461
Lean DEPG
Total 23000 6900
DEPG3 2114.04 634.21
DEPG4 6479.74 1949.33
Flow rate, DEPG5 6130.34 1839.10
lbmol/hr DEPG6 4248.67 1284.60
DEPG7 2480.41 744.12
DEPG8 1103.10 330.93
DEPG9 425.70 127.71
Temperature, F 30 30
Pressure, psia 250 1000

2 Process Description 7
3 Physical Properties

The copolymer PC-SAFT equation of state model is used to model vapor

pressure, liquid density, heat capacity and phase equilibrium.
Aspen ideal gas heat capacity model parameters (CPIG) for the CH3OCH3 and
C2H4O segments are regressed against the ideal gas heat capacity data
generated from the DIPPR correlation for individual DEPG (n=2 to 5)[3].
Copolymer PC-SAFT pure component parameters for the CH3OCH3 and C2H4O
segments are regressed to fit vapor pressure, liquid density and liquid heat
capacity data of individual DEPG (n=2 to 5) available in the literature[4-27].
The binary parameters between segments and each gas including CO2, H2,
H2O, N2, Ar, CH4, C2H6, H2S and COS are regressed against vapor-liquid
equilibrium data from the literature[28-37]. Because of the lack of reliable VLE
data between CO and DEPGs, and between NH3 and DEPGs, PC-SAFT binary
interaction parameters for segment-CO and segment-NH3 pairs are set to the
default, zero.
The DIPPR liquid viscosity parameters for CH3OCH3 and C2H4O segments are
regressed against the experimental liquid viscosity of individual DEPG (n=2 to
5)[ 13-15, 17, 20, 23, 25, 37-47]. The DIPPR liquid thermal conductivity parameters for
CH3OCH3 and C2H4O segments are regressed against the experimental liquid
thermal conductivity of individual DEPG components (n=2 to 4)[41]. The IK-
CAPE liquid surface tension parameters for CH3OCH3 and C2H4O segments are
regressed against the experimental liquid surface tension of individual DEPG
components (n=2 to 4)[48-50].
Other pure component scalar parameters required in the simulation, including
TC, PC, VC, ZC, OMEGA, TB, and VB (liquid molar volume at TB) for individual
DEPG (n=6 to 9) are predicted with the estimation methods established in
Aspen Plus.
Finally, the model is validated with the available literature data on vapor
pressure, liquid density, liquid heat capacity, liquid viscosity and liquid
thermal conductivity for DEPG solvent[51] and solubilities of various gases in
DEPG[52-59].

8 3 Physical Properties
 3.1 Aspen Ideal Gas Heat
Capacity Model Parameters
(CPIG) for Segments
The copolymer PC-SAFT equation of state is based on the segment concept.
All the DEPGs are treated as oligomers composed of a CH3OCH3 end segment
and n C2H4O repeat segments.
Aspen ideal gas heat capacity parameters (CPIG) for the two segments are
regressed against the ideal gas heat capacity data generated from DIPPR
correlation[3] for the individual DEPG (n=2 to 5).
Table 4 reports the identified CPIG parameters for segments.

Table 4. CPIG for C2H4O and CH3OCH3 Segment

CPIG, J/kmol-K C2H4O CH3OCH3
C1 14483.03 4115.489
C2 159.3632 242.4027
C3 -0.04882880 -0.1077289
C4 0 0
C5 0 0
C6 0 0
C7 0 0
C8 1000 1000

Figure 1 presents the predicted ideal gas heat capacity for DEPGs with PC-
SAFT, together with the data from the DIPPR correlation.

3 Physical Properties 9
 CPIG of CH3O(C2H4O)nCH3

1.70E+06
DEPG2 Data
DEPG2 Es t.
1.50E+06 DEPG3 Data
DEPG3 Es t.
DEPG4 Data
1.30E+06 DEPG4 Es t.
DEPG5 Data
DEPG5 Es t.
1.10E+06 DEPG6 Es t.
CPIG, J/kmol-K

DEPG7 Es t.
DEPG8 Es t.
9.00E+05 DEPG9 Es t.

7.00E+05

5.00E+05

3.00E+05

1.00E+05
0 200 400 600 800 1000 1200 1400 1600

Tempe rature, K

Figure 1. Ideal Gas Heat Capacity of DEPGs (n=2 to 9)

3.2 Copolymer PC-SAFT EOS

Model Pure Parameters
Combined with the identified CPIG parameters for the CH3OCH3 and C2H4O
segments, PC-SAFT pure component parameters for the two segments are
regressed against experimental vapor pressure data of individual DEPG (n=2
to 4)[4-12], liquid density of individual DEPG (n=2 to 5)[13-27] and liquid heat
capacity of individual DEPG (n=2 to 5)[15, 24]. Table 5 summarizes the
available experimental data in the literature. Table 6 presents the identified
pure component parameters for the CH3OCH3 and C2H4O segments.

Table 5. Available Experimental Vapor Pressure, Liquid

Density and Heat Capacity for DEPGs (n=2 to 5)
DEPG2 DEPG3 DEPG4 DEPG5
Vapor pressure 4-8 4, 9-11 12 -
Liquid density 13-17 18-23 15, 17, 22-27 15
Liquid heat capacity 15 15, 24 15, 24 15

Note: The numbers in this table are numbers of the corresponding

references.

10 3 Physical Properties
 Table 6. Pure Component Parameters for C2H4O and
CH3OCH3 Segment
Parameters Component i Value
PCSFTR C2H4O 0.009883500
PCSFTU C2H4O 345.0572
PCSFTV C2H4O 5.403982
PCSFAU C2H4O 1026.716
PCSFAV C2H4O 0.008868801
PCSFTR CH3OCH3 0.08374086
PCSFTU CH3OCH3 163.9921
PCSFTV CH3OCH3 2.654832
PCSFAU CH3OCH3 0.0
PCSFAV CH3OCH3 0.0

Figures 2-18 present vapor pressure, density and heat capacity predictions
together with literature data.

Vapor Pressure of CH3O(C2H4O)nCH3

100
10
1
0.1
Vapor Pressure, bar

0.01
0.001
n=2 n=3
0.0001
n=4 n=5
1E-05
1E-06 n=6 n=7

1E-07 n=8 n=9

1E-08
1E-09
1E-10
200 300 400 500 600 700 800
Te mpe rature , K

Figure 2. Vapor pressure of DEPGs (n=2 to 9), experimental data[4-12] used in

the regression.

3 Physical Properties 11
 Liquid Density of CH3O(C2H4O)nCH3 (1 bar)
1100

1050

1000
Liquid Density, kg/cum
950

900

850
n=2 n=3
800

750 n=4 n=5

700 n=6 n=7

650 n=8 n=9

600
200 300 400 500 600
Te mpe rature , K

Figure 3. Liquid density of DEPGs at 1 bar (n=2 to 9), experimental data[13, 14,
17-20, 24, 25]
used in the regression.

Liquid Density of CH3O(C2H4O)nCH3

1200

1100
Liquid Density, kg/cum

1000

900 DEPG2 Exp. (10 bar)

DEPG2 Est. (10 bar)
800 DEPG4 Exp. (10 bar)

DEPG4 Est. (10 bar)

700 DEPG5 Exp. (10 bar)

DEPG5 Est. (10 bar)

600
200 250 300 350 400 450 500
Te mpe rature , K

Figure 4. Liquid density of DEPGs at 10 bar (n=2, 3 and 5), experimental

data[15] used in the regression.

12 3 Physical Properties
 T=278.15 K
1100

1080

1060

1040
Liquid Density, kg/m3

1020
DEPG3 Exp.
1000
DEPG3 Es t.
980 DEPG4 Exp.
960 DEPG4 Es t.

940

920

900
0 50 100 150 200 250 300

Pressure, bar

Figure 5. Liquid density of DEPGs at 278.15 K (n=3 and 4), experimental

data[22, 26] used in the regression.

T=283.15 K
1100

1080

1060

1040
Liquid Density, kg/m3

1020

1000
DEPG3 Exp.
980 DEPG3 Es t.
DEPG4 Exp.
960
DEPG4 Es t.
940

920

900
0 100 200 300 400 500 600 700

Pressure, bar

Figure 6. Liquid density of DEPGs at 283.15 K (n=3 and 4), experimental

data[21-23] used in the regression.

3 Physical Properties 13
 T=293.15 K
1100

1050

Liquid density, kg/m3

1000

950 DEPG2 Exp.

DEPG2 Est.
900 DEPG3 Exp.
DEPG3 Est.
DEPG4 Exp.
850
DEPG4 Est.

800
0 100 200 300 400 500 600 700
Pressure, bar

Figure 7. Liquid density of DEPGs at 293.15 K (n=2 to 4), experimental

data[16, 21-23] used in the regression.

T=298.15 K
1100

1050
Liquid density, kg/m3

1000

950
DEPG2 Exp.

900 DEPG2 Est.

850

800
0 500 1000 1500 2000 2500
Pressure, bar

Figure 8. Liquid density of DEPGs at 298.15 K (n=2), experimental data[16]

used in the regression.

14 3 Physical Properties
 T=303.15 K
1100

1050

Liquid density, kg/m3

1000

950
DEPG2 Exp.
DEPG2 Est.
900 DEPG3 Exp.
DEPG3 Est.
850 DEPG4 Exp.
DEPG4 Est.
800
0 100 200 300 400 500 600 700
Pressure, bar

Figure 9. Liquid density of DEPGs at 303.15 K (n=2 to 4), experimental

data[16, 21-23] used in the regression.

T=313.15 K
1100

1050
Liquid density, kg/m3

1000

950 DEPG2 Exp.

DEPG2 Est.
900 DEPG3 Exp.
DEPG3 Est.
DEPG4 Exp.
850
DEPG4 Est.

800
0 500 1000 1500 2000 2500
Pressure, bar

Figure 10. Liquid density of DEPGs at 313.15 K (n=2 to 4), experimental

data[17, 21-23] used in the regression.

3 Physical Properties 15
 T=323.15 K
1100

1050

1000
Liquid Density, kg/m 3

950
DEPG2 Exp.
DEPG2 Es t.
900
DEPG3 Exp.
DEPG3 Es t.
850 DEPG4 Exp.
DEPG4 Es t.
800
0 100 200 300 400 500 600 700

Pressure, bar

Figure 11. Liquid density of DEPGs at 323.15 K (n=2 to 4), experimental

data[16, 21-23] used in the regression.

T=328.15 K
1100

1050
Liquid density, kg/m 3

1000

950 DEPG2 Exp.

DEPG2 Es t.
900 DEPG3 Exp.
DEPG3 Es t.

850 DEPG4 Exp.

DEPG4 Es t.

800
0 200 400 600 800 1000 1200 1400 1600 1800 2000
Pressure, bar

Figure 12. Liquid density of DEPGs at 328.15 K (n=2 to 4), experimental

data[17, 22] used in the regression.

16 3 Physical Properties
 T=333.15 K
1100

1050

1000

950
Liquid Density, kg/m3

900 DEPG2 Exp.

DEPG2 Es t.
850
DEPG3 Exp.
DEPG3 Es t.
800
DEPG4 Exp.
750 DEPG4 Es t.

700
0 100 200 300 400 500 600 700

Pressure, bar

Figure 13. Liquid density of DEPGs at 333.15 K (n=2 to 4), experimental

data[16, 21, 23] used in the regression.

T=343.15 K
1100

1050

1000

950
Liquid Density, kg/m3

900 DEPG2 Exp.

DEPG2 Es t.
850
DEPG3 Exp.
800 DEPG3 Es t.
DEPG4 Exp.
750 DEPG4 Es t.

700
0 100 200 300 400 500 600 700

Pressure, bar

Figure 14. Liquid density of DEPGs at 343.15 K (n=2 to 4), experimental

data[16, 21, 23] used in the regression.

3 Physical Properties 17
 T=353.15 K
1100

1050

1000

950
Liquid Density, kg/m3

900
DEPG2 Exp.

850 DEPG2 Es t.
DEPG3 Exp.
800 DEPG3 Es t.
DEPG4 Exp.
750
DEPG4 Es t.

700
0 100 200 300 400 500 600 700

Pressure, bar

Figure 15. Liquid density of DEPGs at 353.15 K (n=2 to 4), experimental

data[16, 21, 23] used in the regression.

T=363.15 K
1100

1050
Liquid density, kg/m3

1000

950

DEPG3 Exp.
900
DEPG3 Est.
DEPG4 Exp.
850
DEPG4 Est.

800
0 100 200 300 400 500 600 700
Pre ssure , bar

Figure 16. Liquid density of DEPGs at 363.15 K (n=3 and 4), experimental
data[21, 27] used in the regression.

18 3 Physical Properties
 T=373.15 K
1100

1050

Liquid density, kg/m3

1000

950

DEPG3 Exp.
900
DEPG3 Est.
DEPG4 Exp.
850 DEPG4 Est.

800
0 100 200 300 400 500 600 700
Pre ssure , bar

Figure 17. Liquid density of DEPGs at 373.15 K (n=3 and 4), experimental
data[21, 27] used in the regression.

Liquid Heat Capacity of DEPGs

1.10E+06 DEPG2 Exp (10 bar)

DEPG2 Es t (10 bar)
1.00E+06 DEPG3 Exp (1 bar)
Liquid heat capacity , J/kmol-K

DEPG3 Es t (1 bar)
9.00E+05
DEPG3 Exp (10 bar)

8.00E+05 DEPG3 Es t (10 bar)

DEPG4 Exp (1 bar)
7.00E+05 DEPG4 Es t (1 bar)

DEPG4 Exp (10 bar)

6.00E+05
DEPG4 Es t (10 bar)

5.00E+05 DEPG5 Exp (10 bar)

DEPG5 Es t (10 bar)
4.00E+05 DEPG6 Es t (1 bar)
DEPG7 Es t (1 bar)
3.00E+05
DEPG8 Es t (1 bar)

2.00E+05 DEPG9 Es t (1 bar)

250 300 350 400 450

Temperature, K

Figure 18. Liquid heat capacity of DEPGs (n=2 to 9), experimental data[15, 24]
used in the regression.

3 Physical Properties 19
 3.3 Copolymer PC-SAFT EOS
Model Binary Parameters
The binary parameters PCSKIJ for each gas-segment pair are regressed
against vapor-liquid equilibrium (VLE) data for selected gas and DEPGs [28-37].
Table 7 presents the identified binary parameters for the pairs between
segments and CO, CO2, H2, H2O, N2, Ar, CH4, C2H6, H2S, COS and NH3
respectively.
For the CO-DEPGs and NH3-DEPGs systems, PC-SAFT binary interaction
parameters for segment-CO and segment-NH3 pairs are set to be zero.
Khosla et al. (1991)[28] reported VLE data for the CO-DEPG4, CO2-DEPG4, H2-
DEPG4, CH4-DEPG4 and H2O-DEPG4 systems. However the Khosla et al. data
are not used in the regression because the VLE data are found to be
inconsistent with other sources.

20 3 Physical Properties
 Table 7. Binary Parameters for Segments and Gas Pairs
Gas PCSKIJ/1 PCSKIJ/2 PCSKIJ/1 PCSKIJ/2
with CH2CH2O with CH2CH2O with H3COCH3 with H3COCH3
CO 0 0 0 0
CO2 0.37240 -0.32938 0.055891 0
H2 -6.1764 5.0263 1.9195 0
H2O 0.56321 -0.88835 -0.13690 0
N2 0.16696 -0.11045 0.24649 0
AR 0.046204 0 0.15224 0
CH4 0.032202 -0.048742 0.011772 0
C2H6 -0.15913 0.13084 0.065688 0
H2S 0.20861 -0.40092 0.044683 0
COS 0.28462 -0.34090 0 0
NH3 0 0 0 0

Figure 19 shows the experimental data[29] and the predicted VLE at three
temperatures for CO2-DEPG2 binary system.

VLE for CO2-DEPG2

70
Vilcu et al. 1993 (298.15K)
60 PC-SAFT (298.15K)
Vilcu et al. 1993 (313.15K)
PC-SAFT (313.15K)
50
Vilcu et al. 1993 (333.15K)
Total Pressure, bar

PC-SAFT (333.15K)
40

30

20

10

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
CO2 Mole Fraction (Liquid)

Figure 19. Vapor-liquid equilibria of CO2-DEPG2, experimental data[29] used

in the regression.

3 Physical Properties 21
 Figure 20 shows the experimental data[30-32] and the predicted VLE for the
CO2-DEPGs binary system at 0.001 mole fraction of CO2 in the liquid phase.
VLE for CO2-DEPG2 / DEPG3 / DEPG4 (x=0.001)
1
DEPG2 (Henni et al. 2005)
DEPG2 (PC-SAFT)
DEPG3 (Henni et al. 2005)
DEPG3 (Sciamanna and Lynn 1988)
DEPG3 (PC-SAFT)
Partial Pressure, bar

DEPG4 (Henni et al. 2005)

DEPG4 (Sweeney 1984)
DEPG4 (PC-SAFT)
0.1

0.01
250 270 290 310 330 350 370 390
Temperature, K

Figure 20. Vapor-liquid equilibria of CO2-DEPG2/DEPG3/DEPG4,

experimental data[30-32] used in the regression.

Figure 19 shows the model absorbed less CO2 in DEPG2 compared to the
solubility data of Vilcu et al. (1993) while Figure 20 shows the model
absorbed more CO2 in DEPG2 than the data of Henni et al. (2005). Therefore,
it seems the Vilcu et al. (1993) data are inconsistent with the Henni et al.
(2005) data. In spite of this, we choose to use both of them in the regression
due to the limited data available.
Figure 21 and 22 compare the experimental data[29, 33] and the predicted VLE
for the H2-DEPGs binary system.

22 3 Physical Properties
 VLE for H2-DEPG2
35

30

Total Pressure, bar 25

20

15
Vilcu et al. 1993 (298.15K)
PC-SAFT (298.15K)
10 Vilcu et al. 1993 (313.15K)
PC-SAFT (313.15K)
5 Vilcu et al. 1993 (333.15K)
PC-SAFT (333.15K)
0
0 0.002 0.004 0.006 0.008 0.01
H2 Mole Fraction (Liquid)

Figure 21. Vapor-liquid equilibria of H2-DEPG2, experimental data[29] used in

the regression.

VLE for H2-DEPG3 / DEPG4 (298.15K)

3.5
DEPG3 (de la Iglesia et al. 2003)
3 DEPG3 (PC-SAFT)
DEPG4 (de la Iglesia et al. 2003)
2.5 DEPG4 (PC-SAFT)
Partial Pressure, bar

1.5

0.5

0
0 0.0002 0.0004 0.0006 0.0008 0.001 0.0012
H2 Mole Fraction (Liquid)

Figure 22. Vapor-liquid equilibria of H2-DEPG3/DEPG4, experimental data[33]

used in the regression.
Figure 23 compares the experimental data[34] and the predicted VLE for the
H2O-DEPGs binary system.

3 Physical Properties 23
 VLE for H2O-DEPG2

450

440

430
420 Sartakova et al. 1992 (1 atm)
Temperature, K

410 PC-SAFT (1 atm)

400

390

380
370

360

350
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
H2O Mole Fraction (Liquid)

Figure 23. Vapor-liquid equilibria of H2O-DEPG2, experimental data[34] used

in the regression.
Figure 24 and 25 compare the experimental data[29, 33] and the predicted VLE
for the N2-DEPGs binary system.

VLE for N2-DEPG2

40
Vilcu et al. 1993 (298.15K)
35 PC-SAFT (298.15K)
Vilcu et al. 1993 (313.15K)
30 PC-SAFT (313.15K)
Vilcu et al. 1993 (333.15K)
Total Pressure, bar

25 PC-SAFT (333.15K)

20

15

10

0
0 0.002 0.004 0.006 0.008 0.01 0.012 0.014 0.016 0.018
N2 Mole Fraction (Liquid)

Figure 24. Vapor-liquid equilibria of N2-DEPG2, experimental data[29] used in

the regression.

24 3 Physical Properties
 VLE for N2-DEPG3 / DEPG4 at 298.15 K

2.5

DEPG3 (de la Iglesia et al. 2003)

2 DEPG3 (PC-SAFT)
DEPG4 (de la Iglesia et al. 2003)
Partial Pressure, bar

DEPG4 (PC-SAFT)
1.5

0.5

0
0 0.0002 0.0004 0.0006 0.0008 0.001 0.0012
N2 Mole Fraction (Liquid)

Figure 25. Vapor-liquid equilibria of N2-DEPG3/DEPG4, experimental data[33]

used in the regression.
Figure 26 compares the experimental data[33] and the predicted VLE for the
Ar-DEPGs binary system.

VLE for Ar-DEPG3 / DEPG4 at 298.15 K

3

DEPG3 (de la Iglesia et al. 2003)

2.5 DEPG3 (PC-SAFT)
DEPG4 (de la Iglesia et al. 2003)
Partial Pressure, bar

2 DEPG4 (PC-SAFT)

1.5

0.5

0
0 0.0005 0.001 0.0015 0.002 0.0025 0.003 0.0035
Ar Mole Fraction (Liquid)

Figure 26. Vapor-liquid equilibria of Ar-DEPG3/DEPG4, experimental data[33]

used in the regression.

3 Physical Properties 25
 Figures 27 and 28 compare the experimental data[33, 36] and the predicted VLE
for the CH4-DEPGs binary system.

VLE for CH4-DEPG3 / DEPG4 at 298.15 K

1.8

1.6 DEPG3 (de la Iglesia et al. 2003)

DEPG3 (PC-SAFT)
1.4
DEPG4 (de la Iglesia et al. 2003)
Partial Pressure, bar

1.2
DEPG4 (PC-SAFT)
1

0.8

0.6

0.4

0.2

0
0 0.0005 0.001 0.0015 0.002 0.0025 0.003 0.0035 0.004 0.0045
CH4 Mole Fraction (Liquid)

Figure 27. Vapor-liquid equilibria of CH4-DEPG3/DEPG4, experimental data[33]

used in the regression.

VLE for CH4-DEPG2 / DEPG3 / DEPG4 (x=0.001)

0.6

0.5
Partial Pressure, bar

0.4

DEPG2 (Henni et al. 2006)

0.3
DEPG2 (PC-SAFT)
DEPG3 (Henni et al. 2006)
0.2
DEPG3 (PC-SAFT)
DEPG4 (Henni et al. 2006)
0.1 DEPG4 (PC-SAFT)

0
250 270 290 310 330 350 370 390
Te mpe rature , K

Figure 28. Vapor-liquid equilibria of CH4-DEPG2/DEPG3/DEPG4,

experimental data[36] used in the regression.

26 3 Physical Properties
 Figure 29 and 30 compare the experimental data[33, 36] and the predicted VLE
for the C2H6-DEPGs binary system.

VLE for C2H6-DEPG4

10

de la Iglesia et al. 2003 (x=0.0144)

PC-SAFT (x=0.0144)
Partial Pressure, bar

0.1
250 270 290 310 330 350 370 390
Temperature, K

Figure 29. Vapor-liquid equilibria of C2H6-DEPG4, experimental data[33] used

in the regression.

VLE for C2H6-DEPG2 / DEPG4 (x=0.001)

0.14

0.12

0.1
Partial Pressure, bar

0.08

0.06 DEPG2 (Henni et al. 2006)

DEPG2 (PC-SAFT)
0.04
DEPG4 (Henni et al. 2006)
0.02 DEPG4 (PC-SAFT)

0
250 270 290 310 330 350 370 390
Temperature, K

Figure 30. Vapor-liquid equilibria of C2H6-DEPG2/DEPG4, experimental

data[36] used in the regression.

3 Physical Properties 27
 Figure 31 and 32 compare the experimental data[31, 32, 37] and the predicted
VLE for H2S-DEPGs binary system.

VLE for H2S-DEPG2 / DEPG3 / DEPG4 (x=0.001)

0.1
DEPG2 (Sciamanna and Lynn 1988)
DEPG2 (PC-SAFT)
DEPG3 (Sciamanna and Lynn 1988)
DEPG3 (PC-SAFT)
DEPG4 (Sciamanna and Lynn 1988)
DEPG4 (Sweeney 1984)
Partial Pressure, bar

DEPG4 (PC-SAFT)

0.01

0.001
250 270 290 310 330 350 370 390
Tempe rature , K

Figure 31. Vapor-liquid equilibria of H2S-DEPG2/DEPG3/DEPG4,

experimental data[31, 32] used in the regression.

VLE for H2S-DEPG4 (Partial Pressure=0.98 bar)

400

350
Temperature, K

300
Haertel 1985
PC-SAFT

250
0 0.05 0.1 0.15 0.2 0.25 0.3
H2S Mole Fraction (Liquid)

Figure 32. Vapor-liquid equilibria of H2S-DEPG4, experimental data[37] used

in the regression.

28 3 Physical Properties
 Figure 33 and 34 compare the experimental data[31, 37] and the predicted VLE
for the COS-DEPG4 binary system.

VLE for COS-DEPG4

Partial Pressure, bar 0.1

0.01

Sweeney 1984 (x=0.001)

PC-SAFT

0.001
290 295 300 305 310 315 320 325 330
Temperature, K

Figure 33. Vapor-liquid equilibria of COS-DEPG4, experimental data[31] used

in the regression.

VLE for COS-DEPG4

400

380

360

340
Temperature, K

320

300

280 Haertel 1985 (0.98 bar)

260
PC-SAFT (0.98 bar)
240

220

200
0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1
COS Mole Fraction (Liquid)

Figure 34. Vapor-liquid equilibria of COS-DEPG4, experimental data[37] used

in the regression.

3 Physical Properties 29
 3.4 Transport Property Model
The parameters of DIPPR liquid viscosity model for CH3OCH3 and C2H4O
segments are regressed against the experimental liquid viscosity of individual
DEPGs (n=2 to 5)[ 13-15, 17, 20, 23, 25, 37-47]. The parameters of DIPPR liquid
thermal conductivity model for CH3OCH3 and C2H4O segments are regressed
against the experimental liquid thermal conductivity of individual DEPGs (n=2
to 4)[41]. The parameters of IK-CAPE liquid surface tension model for CH3OCH3
and C2H4O segments are regressed against the experimental liquid surface
tension of individual DEPGs (n=2 to 4)[48-50].
Tables 8-10 report the identified segment parameters for transport property
models.

Table 8. Liquid Viscosity Parameters for C2H4O and

CH3OCH3 Segment
MULDIP, Pa-s C2H4O CH3OCH3
C1 -67.938 1.8876
C2 3443.6 205.74
C3 8.4759 -0.34593
C4-5 0 0
C6 0 0
C7 1000 1000

Table 9. Liquid Thermal Conductivity Parameters for

C2H4O and CH3OCH3 Segment
KLDIP, Watt/m-K C2H4O CH3OCH3
C1 0.22898 -4.791E-04
C2 -2.792E-04 1.445E-05
C3-5 0 0
C6 0 0
C7 1000 1000

Table 10. Liquid Surface Tension Parameters for C2H4O

and CH3OCH3 Segment
SIGPO, N/m C2H4O CH3OCH3
C1 0.06049 7.547E-04
C2 -1.189E-04 4.570E-06
C3-10 0 0
C11 0 0
C12 1000 1000

When the transport property model parameters for the CH3OCH3 and C2H4O
segments are available, the transport property model parameters for

30 3 Physical Properties
 individual DEPG components (n=2 to 9) are then calculated from the
constituent segment number according to the following equations.
For liquid viscosity:

ln  l   N seg , A ln  Al (T ) (1)
A

Where

ln  l : Liquid viscosity of DEPG component, Pa-s

ln  Al : Liquid viscosity contribution of segment A, Pa-s

N frag , A : Number of segment A in the DEPG component
For liquid thermal conductivity:

l   N seg , A lA (T ) (2)

A

Where

l : Liquid thermal conductivity of DEPG component, Watt/m-K

lA : Liquid thermal conductivity contribution of segment A, Watt/m-K

For liquid surface tension:

 l   N seg , A Al (T ) (3)
A

Where

 l : Liquid surface tension of DEPG component, N/m

 Al : Liquid surface tension contribution of segment A, N/m

Tables 11-13 present the calculated model parameters of DEPGs (n=2 to 9)
for liquid viscosity, thermal conductivity and surface tension.

Table 11. Liquid Viscosity Parameters for DEPGs in Pa-s

MULDIP DEPG2 DEPG3 DEPG4 DEPG5 DEPG6 DEPG7 DEPG8 DEPG9

C1 -64.163 -62.276 -60.388 -58.501 -56.613 -54.726 -52.838 -50.951

C2 3855.0 4060.8 4266.5 4472.3 4678.0 4883.7 5089.5 5295.2
C3 7.7841 7.4382 7.0922 6.7463 6.4004 6.0544 5.7085 5.3626
C4-5 0 0 0 0 0 0 0 0
C6 0 0 0 0 0 0 0 0
C7 1000 1000 1000 1000 1000 1000 1000 1000

3 Physical Properties 31
 Table 12. Liquid Thermal Conductivity Parameters for
DEPGs in Watt/m-K
KLDIP DEPG2 DEPG3 DEPG4 DEPG5 DEPG6 DEPG7 DEPG8 DEPG9

C1 0.22803 0.22755 0.22707 0.22659 0.22611 0.22563 0.22515 0.22467

C2 -2.503E-4 -2.358E-4 -2.214E-4 -2.069E-4 -1.925E-4 -1.780E-4 -1.636E-4 -1.491E-4
C3-5 0 0 0 0 0 0 0 0
C6 0 0 0 0 0 0 0 0
C7 910 960 1000 1000 1000 1000 1000 1000

Table 13. Liquid Surface Tension Parameters for DEPGs in

N/m
SIGPO DEPG2 DEPG3 DEPG4 DEPG5 DEPG6 DEPG7 DEPG8 DEPG9

C1 0.06200 0.06276 0.06351 0.06427 0.06502 0.06578 0.06653 0.06728

C2 -1.098E-4 -1.052E-4 -1.006E-4 -9.605E-5 -9.148E-5 -8.691E-5 -8.23E-5 -7.777E-5
C3-10 0 0 0 0 0 0 0 0
C11 0 0 0 0 0 0 0 0
C12 560 590 630 660 710 750 800 860

Figures 35-37 present the predicted liquid viscosity, thermal conductivity,

surface tension for DEPGs, together with the experimental data.

Liquid Viscosity of CH3O(C2H4O)nCH3

100

n=2 n=3
10
n=4 n=5

n=6 n=7
Liquid Viscosity, Pa-s

1
n=8 n=9

0.1

0.01

0.001

0.0001
100 200 300 400 500 600 700
Temperature, K

Figure 35. Liquid viscosity of DEPGs (n=2 to 9), experimental data[13-15, 17, 20,
23, 25, 37-47]
used in the regression.

32 3 Physical Properties
 Liquid Thermal Conductivity of CH3O(C2H4O)nCH3

0.25

n=2 n=3

Liquid Thermal Conductivity, Watt/m-K 0.2

n=4 n=5
n=6 n=7
n=8 n=9
0.15

0.1

0.05

0
100 200 300 400 500 600 700 800 900

Tempera ture, K

Figure 36. Liquid thermal conductivity of DEPGs (n=2 to 9), experimental

data[41] used in the regression.

Liquid Surface Tension of CH3O(C2H4O)nCH3

0.05

0.045 n=2 n=3

n=4 n=5
Liquid Surface Tension, N/m

0.04
n=6 n=7
0.035
n=8 n=9
0.03

0.025

0.02

0.015

0.01

0.005

0
100 200 300 400 500 600 700 800

Temperature, K

3 Physical Properties 33
 Figure 37. Liquid surface tension of DEPGs (n=2 to 9), experimental data[48-
50]
used in the regression.

3.5 Validation of the Model

With the identification of the copolymer PC-SAFT pure component parameters
for segments and binary interaction parameters for various gas and segment
pairs, the PC-SAFT EOS can be used to predict vapor pressure, liquid density,
and liquid heat capacity of the DEPG solvent, solubilities of gas components in
the DEPG solvent, etc. In addition, with the available transport property
correlation parameters for all individual DEPG components, the liquid viscosity,
liquid thermal conductivity and liquid surface tension for the DEPG solvent can
be predicted.
Figures 38-40 show the predicted vapor pressure, liquid density and heat
capacity of DEPG solvent with PC-SAFT and the data from Coastal Chemical[51].
Figures 41 and 42 show the predicted liquid viscosity and thermal
conductivity of DEPG solvent and the data from Coastal Chemical. The DEPG
composition for the Coastal AGR solvent is assumed to be same as those
given in Table 2 taken from the US patent[59].

Vapor Pressure of Coastal AGR

100
10
1
0.1
Vapor Pressure, bar

0.01
0.001
0.0001
Data
1E-05
PC-SAFT
1E-06
1E-07
1E-08
1E-09
1E-10
200 300 400 500 600 700
Te mperature, K

Figure 38. Vapor pressure of DEPG solvent (Coastal AGR), experimental data
from Coastal Chemical[51].

34 3 Physical Properties
 Liquid Density of Coastal AGR
1200

1100

Liquid Density, kg/cum 1000

900

800
Data
700
PC-SAFT

600

500
200 300 400 500 600 700
Temperature, K

Figure 39. Liquid density of DEPG solvent (Coastal AGR), experimental data
from Coastal Chemical[51].

Liquid He at Capacity of Coastal AGR

8.00E+05

7.00E+05
Liquid Heat Capacity, J/kmol-K

6.00E+05

Data (1 bar)
5.00E+05
PC-SAFT (1 bar)

4.00E+05
250 300 350 400 450 500
Temperature, K

Figure 40. Liquid heat capacity of DEPG solvent (Coastal AGR), experimental
data from Coastal Chemical[51].

3 Physical Properties 35
 Liquid Viscosity of Coastal AGR
1

Data
0.1
Liquid Viscosity, Pa-s Est.

0.01

0.001

0.0001
200 250 300 350 400 450
Temperature, K

Figure 41. Liquid viscosity of DEPG solvent (Coastal AGR), experimental data
from Coastal Chemical[51].

Liquid T hermal Conductivity of Coastal AGR

0.25

0.2
Liquid Thermal Conductivity, Watt/m-K

0.15

0.1 Data

Est.

0.05

0
200 250 300 350 400 450
Temperature, K

Figure 42. Liquid thermal conductivity of DEPG solvent (Coastal AGR),

experimental data from Coastal Chemical[51].

Figures 43 and 44 respectively show the literature VLE data[52] for the CO2-
Selexol system and the H2S-Selexol system, together with the predicted

36 3 Physical Properties
 results. The DEPG composition for Selexol[52] is assumed to be those given in
Table 2 taken from the US patent[59].

VLE for CO2-Selexol

Xu et al. 1992 (x=0.001)

PC-SAFT (x=0.001)
Partial Pressure, bar

0.1

0.01
295 300 305 310 315 320 325 330 335
Temperature, K

Figure 43. Vapor-liquid equilibria of CO2-Selexol, experimental data from Xu

1992[52].

VLE for H2S-Selexol

0.1

Xu et al. 1992 (x=0.001)

PC-SAFT
Partial Pressure, bar

0.01

0.001
295 300 305 310 315 320 325 330 335
Temperature, K

Figure 44. Vapor-liquid equilibria of H2S-Selexol, experimental data from Xu

1992[52].

3 Physical Properties 37
 Gainar and Anitescu (1995)[53] reported solubilities of CO2, H2 and N2 in
DEPG2 to 7 mixture. They also reported the exact DEPG composition in the
DEPG2 to 7 mixture. Figure 45 to 47 compare the predicted VLE results with
the experimental data.

VLE for CO2-DEPG Mixture

60
Gainar et al. 1995 (298.15K)
PC-SAFT (298.15K)
50
Gainar et al. 1995 (313.15K)
PC-SAFT (313.15K)
Vapor Pressure, bar

40 Gainar et al. 1995 (333.15K)

PC-SAFT (333.15K)

30

20

10

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7
CO2 Mole Fraction (Liquid)

Figure 45. Vapor-liquid equilibria of CO2-DEPG2 to 7 mixture, experimental

data from Gainar and Anitescu 1995[53].

VLE for H2-DEPG Mixture

60
Gainer et al. 1995 (298.15K)
50 PC-SAFT (298.15K)
Gainer et al. 1995 (313.15K)
PC-SAFT (313.15K)
Vapor Pressure, bar

40
Gainer et al. 1995 (333.15K)
PC-SAFT (333.15K)
30

20

10

0
0 0.005 0.01 0.015 0.02 0.025
H2 Mole Fraction (Liquid)

Figure 46. Vapor-liquid equilibria of H2- DEPG2 to 7 mixture, experimental

data from Gainar and Anitescu 1995 [53].

38 3 Physical Properties
 VLE for N2-DEPG Mixture
45
Gainar et al. 1995 (298.15K)
40 PC-SAFT (298.15K)
Gainar et al. 1995 (313.15K)
35
Total Pressure, bar PC-SAFT (313.15K)
30 Gainar et al. 1995 (333.15K)
PC-SAFT (333.15K)
25

20

15

10

0
0 0.005 0.01 0.015 0.02 0.025
N2 Mole Fraction (Liquid)

Figure 47. Vapor-liquid equilibria of N2- DEPG2 to 7 mixture, experimental

data from Gainar and Anitescu 1995 [53].

Table 14 compares the solubilities of gases in the DEPG solvent[54, 55] with PC-
SAFT predictions.

Table 14. Solubilities of Selected Gases in DEPG (1 atm

and 25°C) in Volume Gas/Volume Solvent
[54] [55]
Gas Experimental Data ProMax2.0 (SRK) This Model
CO2 3.63 3.69 3.51
H2 0.047 0.018 0.045
CO 0.1 0.062 0.116
CH4 0.24 0.23 0.23
COS 8.46 12.2 10.7
H2S 32.4 37 32.1

Table 15 summarizes the available relative solubilities of various gases in

DEPG solvent relative to CO2 at 25°C taken from three literatures[56-58].
Considered that the pressure of these experimental data is not specified, we
just report the predicted solubility of the selected gases relative to CO2 at
25°C and 1 atm.

Table 15. Relative Solubilities of Gases in DEPG at 25°C

Gas Relative to CO2[56] Relative to CO2[57] Relative to CO2 [58] This Model
H2 0.013 0.0132 0.0133 0.013

3 Physical Properties 39
 Gas Relative to CO2[56] Relative to CO2[57] Relative to CO2 [58] This Model
N2 0.02 0.0197 - 0.016
CO 0.028 0.0289 0.0533 0.033
CH4 0.066 0.0658 0.0667 0.067
C2H6 0.42 - - 0.43
CO2 1 1 1 1
COS 2.33 2.30 2.33 3.04
NH3 4.87 - - 6.02
H2S 8.93 8.82 8.93 9.13
H2O 733 723.68 733.33 *
HCN 1200 1250 2533.33 -

* H2O will be completely dissolved with DEPG at 25°C and 1 atm.

Table 16 compares the experimental solubilities of CO2 and H2S in DEPG[59], in
terms of total system pressure, with the predictions.

Table 16. Equilibrium Solubility of CO2 and H2S in DEPG at

81°F, 100°F and 120°F
Gas Temperature Dissolved Gas in Total Predicted
Mixture Liquid Pressure[59] Pressure

°F wt% psia psia

H2S 14.3
81 96 70
CO2 1.13
H2S 3.33
81 212 152
CO2 7.26
H2S 3.45
100 57 50
CO2 1.16
H2S 11.3
120 323 253
CO2 6.43

40 3 Physical Properties
4 Simulation Approach

The low pressure case and high pressure case are included in the process
model as two separate absorber columns. The absorbers are modeled with
the Equilibrium calculation type instead of the more rigorous rate-based
calculation type because the literature design cases[1] are based on
equilibrium stage calculations. However, the designed packing information
from the literature is included in the model so that the rate-based calculation
type can be used. As shown above, transport properties have been validated.
Therefore, this model is ready for rate-based calculations.
Simulation Flowsheet – The absorbers for the two cases have been
modeled with the following simulation flowsheet in Aspen Plus with Aspen
Polymers. Shown in Figure 48, ABSORB-H is the absorber for the high
pressure case and ABSORB-L is the absorber for the low pressure case.

GASOUT-L GASOUT-H

LEAN-L LEAN-H
ABSORB-L ABSORB-H

GASIN-L GASIN-H

RICH-L RICH-H

Figure 48. DEPG-based CO2 Capture Process Flowsheet in Aspen Plus

4 Simulation Approach 41
 Unit Operations – Major unit operations in this model have been
represented by Aspen Plus blocks as outlined in Table 17.

Table 17. Aspen Plus Unit Operation Blocks Used in the

DEPG Model
Unit Aspen Plus Block Comments / Specifications
Operation
ABSORB-L RadFrac The absorber for the low pressure case with the
following settings:
1. Calculation type: Equilibrium stage
2. Number of stages: 12
3. Top Pressure: 250psia
4. Column diameter: 17ft
5. Packing Type: Pall ring
6. Packing Size: 50mm(2in)
7. Packing Height per stage: 3ft
ABSORB-H RadFrac The absorber for the high pressure case with
the following settings:
1. Calculation type: Equilibrium stage
2. Number of stages: 10
3. Top Pressure: 1000psia
4. Column diameter: 11ft
5. Packing Type: Pall ring
6. Packing Size: 50mm(2in)
7. Packing Height per stage: 3ft

42 4 Simulation Approach
 Streams – The gas feeds are GASIN-H for the high pressure absorber
ABSOR-H and GASIN-L for the low pressure absorber ABSORB-L. Both gas
feeds contain CO, CO2, H2, H2O, N2, Ar, CH4, NH3, and H2S.
The solvent liquid feeds are LEAN-H for the high pressure absorber ABSORB-H
and LEAN-L for the low pressure absorber ABSORB-L. Both solvent feeds
contain DEPG and a small amount of CO2 and H2O.
The feed conditions are summarized in Table 18. The DEPG solvent
compositions are specified according to the US patent[59].

Table 18. Feed Specifications

Low Pressure High Pressure
Substream: MIXED GASIN-L LEAN-L GASIN-H LEAN-H
Temperature, F 68.13 30 68.17 30
Pressure, psia 248 250 998 1000
Mole-flow, lbmol/hr
CO 77.37 0 77.37 0
CO2 4335.99 395 4335.99 115.55
H2 5611.86 0 5611.86 0
H2O 61.91 2.25 61.91 0.07
N2 7306.65 0 7306.65 0
AR 88.6 0 88.6 0
CH4 128.77 0 128.77 0
NH3 2.99 0 2.99 0
H2S 0.4 0 0.4 0
DEPG2 0 0 0 0
DEPG3 0 2114.04 0 634.21
DEPG4 0 6497.74 0 1949.33
DEPG5 0 6130.34 0 1839.1
DEPG6 0 4248.67 0 1274.6
DEPG7 0 2480.41 0 744.12
DEPG8 0 1103.1 0 330.93
DEPG9 0 425.7 0 127.71
Total 17614.54 23397.25 17614.54 7015.62

4 Simulation Approach 43
5 Simulation Results

The simulation was performed using Aspen Polymers with the absorbers'
calculation type set to Equilibrium. Key simulation results are presented in
Tables 19 and 20 and Figures 49 and 50, together with available design data
from the report of the Energy Systems Division, Argonne National
Laboratory[1].
Overall the model predictions are in line with the literature design for both the
low pressure case and the high pressure case. The model does give slightly
better CO2 absorption than those reported in the literature design cases.

Table 19. Key Simulation Results for the Low Pressure

Case
Steam ID GASOUT-L RICH-L
[1]
Literature This Model Literature[1] This Model
Temperature, F 30 29.8 46.68 48.1
Flow rate, lbmol/hr
CO 76.60 74.78 - 2.594
CO2 218.15 187.82 4514.19 4543.17
H2 5601.15 5559.57 - 52.29
H2O 0.49 <0.001 - 64.16
N2 7284.41 7186.26 - 120.39
AR 88.56 85.86 - 2.74
CH4 123.62 119.79 - 8.98
NH3 0.25 TRACE - 2.99
H2S 0.05 TRACE - 0.4
DEPG 0 - 23000 -
DEPG3 - <0.001 - 2114.04
DEPG4 - <0.001 - 6497.74
DEPG5 - TRACE - 6130.34
DEPG6 - TRACE - 4248.67
DEPG7 - TRACE - 2480.41
DEPG8 - TRACE - 1103.10
DEPG9 - TRACE - 425.70

44 5 Simulation Results
 Table 20. Key Simulation Results for the High Pressure
Case
Steam ID GASOUT-H RICH-H
[1]
Literature This Model Literature[1] This Model
Temperature, F 30 29.8 83.32 80.0
Flow rate, lbmol/h
CO 76.60 73.24 - 4.13
CO2 216.93 78.71 4234.61 4372.83
H2 5601.15 5477.18 - 134.68
H2O 0.30 trace - 61.98
N2 7294.29 7098.14 - 208.51
AR 88.39 84.03 - 4.58
CH4 124.90 116.16 - 12.61
NH3 0.18 TRACE - 2.99
H2S 0.04 TRACE - 0.4
DEPG 0 - 6900 -
DEPG3 - <0.001 - 634.21
DEPG4 - <0.001 - 1949.33
DEPG5 - TRACE - 1839.10
DEPG6 - TRACE - 1274.60
DEPG7 - TRACE - 744.12
DEPG8 - TRACE - 330.93
DEPG9 - TRACE - 127.71

5 Simulation Results 45
 1
2

3
4
5
Stage Number

7
8
9 ABSORB-L
10

11
12
0 5 10 15 20 25 30 35 40 45 50 55 60 65
Temperature, F

Figure 49. Absorber Temperature Profile for the Low Pressure Case

4
Stage Number

7
ABSORB-H
8

10
0 10 20 30 40 50 60 70 80 90 100
Temperature, F

Figure 50. Absorber Temperature Profile for the High Pressure Case

46 5 Simulation Results
6 Conclusions

The Aspen Polymers model provides a simulation example for modeling the
CO2 capture process with DEPG solvent. Key features of this model include
the copolymer PC-SAFT equation of state for calculating vapor pressure, liquid
density, liquid heat capacity, and phase equilibrium, transport property
modeling, equilibrium stage simulation with RadFrac and packing information
from the literature.
The model is meant to be used as a guide for modeling the CO2 capture
process with DEPG solvent. Users may use it as a starting point for further
refined models for process development, debottlenecking, plant and
equipment design, among other uses.

6 Conclusions 47
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