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Revision History 1
Contents
Revision History ......................................................................................................1
Introduction ............................................................................................................3
1 Components .........................................................................................................4
2 Process Description..............................................................................................6
3 Physical Properties...............................................................................................8
6 Conclusions ........................................................................................................21
References ............................................................................................................22
2 Contents
Introduction
This document describes an Aspen Plus model of the CO2 capture process by
the physical solvent propylene carbonate (PC) from a gas mixture of CO, CO2,
H2, H2O, N2, Ar, CH4, NH3, and H2S from gasification of Illinois No. 6
bituminous coal[1]. The operation data from an engineering evaluation design
case using DEPG as solvent by Energy Systems Division, Argonne National
Laboratory (1994)[1] are used to specify the feed conditions and unit
operation block specifications in this PC process model. Since only the
equilibrium stage results for the DEPG design case are available in the
literature, the process model developed here is based on the equilibrium
stage distillation model instead of the more rigorous rate-based model.
Besides the gases present in the flows of the design case, many other gas
components such as COS, HCN and so on are also included in this model for a
potential need by customers, for which, pure and/or binary parameters have
been determined and included in the model.
Propylene carbonate data for vapor pressure[2], liquid density[2], viscosity[3-9],
thermal conductivity[3,10], and surface tension[11-13] are used to determine
parameters in thermophysical property and transport property models used in
this work. For all other components, thermophysical property models have
been validated against DIPPR correlations[2], which are available in Aspen Plus,
for component vapor pressure and liquid density. Vapor-liquid equilibrium
data from Xu et al. (1992)[14] between DEPG and selected components and
solubility ratios[15] of gases in DEPG and in propylene carbonate are used to
estimate vapor-liquid data between propylene carbonate and gas components
and then adjust binary parameters in thermophysical property models. The
designed packing information from the literature[1] is also included in the
process model, which allows rigorous rate-based simulation to be performed.
The model includes the following key features:
PC-SAFT equation of state model for vapor pressure, liquid density, heat
capacity, and phase equilibrium
Transport property models
Equilibrium distillation model for absorber with packing design information
from the literature[1]
Introduction 3
1 Components
4 1 Components
ID Type Name Formula
C6H12R CONVENTIONAL CYCLOHEXANE C6H12-1
NC8H18 CONVENTIONAL N-OCTANE C8H18-1
AR CONVENTIONAL ARGON AR
1 Components 5
2 Process Description
In this propylene carbonate model, we use the operation data taken from a
CO2 capture design case with DEPG reported by Energy Systems Division,
Argonne National Laboratory (ANL) [1].The reported flowsheet 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 and the
other unit operations are not included.
The sour gas enters the bottom of the absorber, contacts with lean propylene
carbonate 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: 250psia
and 1000psia. For each pressure case study, the gas feed into the absorber is
the same, but solvent flow rates and the number of equilibrium stages used
are different. Typically, to achieve a certain CO2 recovery, the high pressure
case used less solvent and fewer stages. Table 2 shows some operation data.
In this propylene carbonate model, we used the operation data of the low
pressure case.
6 2 Process Description
Table 2. 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
Flow rate, lbmol/hr 23000 6900
Temperature, F 30 30
Pressure, psia 250 1000
2 Process Description 7
3 Physical Properties
8 3 Physical Properties
Propylene carbonate vapor pressure
1.00E+03
1.00E+01
Vapor Presure, bar
1.00E-01
1.00E-03
Data
1.00E-05
PC-SAF
1.00E-07
1.00E-09
0 200 400 600 800 1000
Temperature, K
1400
Liquid density, kg/m3
1200
1000
Data
800
PC-SAF
600
100 200 300 400 500 600
Temperature, K
Figure 2. Propylene carbonate liquid density. PC-SAFT is used to fit data from
the DIPPR correlation[2].
3 Physical Properties 9
CO2 vapor pressure
70
60 Data
Figure 3. CO2 vapor pressure. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for CO2.
1300
1200
Liquid density, kg/m3
1100
1000
900
Data
800
PC-SAFT
700
600
500
200 220 240 260 280 300 320
Temperature, K
Figure 4. CO2 liquid density. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for CO2.
10 3 Physical Properties
H2S vapor pressure
80
70
Figure 5. H2S vapor pressure. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for H2S.
1100
1000
Liquid density, kg/m3
900
800
700
Data
600
PC-SAFT
500
400
300
180 230 280 330 380
Temperature, K
Figure 6. H2S liquid density. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for H2S.
3 Physical Properties 11
CO vapor pressure
40
35
Figure 7. CO vapor pressure. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for CO.
CO liquid density
850
800
Liquid density, kg/m3
750
700
650
600 Data
550 PC-SAFT
500
450
400
70 90 110 130
Temperature, K
Figure 8. CO liquid density. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for CO.
12 3 Physical Properties
NH3 vapor pressure
90
80
Figure 9. NH3 vapor pressure. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for NH3.
750
700
Liquid density, kg/m3
650
600
550 Data
500 PC-SAFT
450
400
200 250 300 350 400
Temperature, K
Figure 10. NH3 liquid density. PC-SAFT is used to fit data generated from the
DIPPR correlation[2] for NH3.
3 Physical Properties 13
VLE for CO2-Propylene carbonate
0.02
0.01
0.005 Data
PC-SAFT
0
290 300 310 320 330 340 350
Temperature, K
0.01
Data
Pressure, MPa
PC-SAFT
0.005
0
290 300 310 320 330 340 350
Temperature, K
14 3 Physical Properties
Surface tension of Propylene Carbonate
0.06
0.05 DIPPR
Surface tension (N/m) Data
0.04
0.03
0.02
0.01
0
200 300 400 500 600
Temperature (K)
Figure 13. Propylene carbonate liquid surface tension. The DIPPR correlation
model[2] is used to fit data[11-13] .
3.00E-02
2.50E-02
Viscosity (Pa.s)
2.00E-02 Data
DIPPR
1.50E-02
1.00E-02
5.00E-03
0.00E+00
200 300 400 500 600
Temperature (K)
3 Physical Properties 15
Thermal conductivity of Propylene Carbonate
0.25
0.19
0.17
0.15
0.13
200 250 300 350 400 450 500 550
Temperature (K)
16 3 Physical Properties
4 Simulation Approach
GASOU T
LEANIN
ABSORBER
GASIN
RIC HOUT
4 Simulation Approach 17
Unit Operations – Major unit operations in this model have been
represented by Aspen Plus Blocks as outlined in Table 3.
ABSORBER 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
18 4 Simulation Approach
5 Simulation Results
The simulation was performed using Aspen Plus with the absorber calculation
type set to Equilibrium. Key simulation results are presented in Figures 17
and 18, together with the simulation results of the DEPG model using the low
pressure case operation data.
As shown by Figures 17 and 18, with the same flow rate (23000lbmol/hr) and
temperature (30˚F) for the solvent fed to the absorber, DEPG (squares in
Figures 17 and 18) has a much higher removal capacity than propylene
carbonate (solid line in Figures 17 and 18) with similar temperature increase.
To achieve a similar CO2 removal to DEPG, the propylene carbonate flow rate
should be increased to about 60700lbmol/hr (dashed lines in Figures 17 and
18), which is about 2.6 times DEPG’s flow rate.
According to Table 1 in reference [15], at 25°C, CO2 solubility is
0.485ft3/gallonDEPG and 0.455ft3/gallon propylene carbonate. At 25°C
specific gravity is 1030kg/m3 for DEPG, whose molecular weight is 280, and
1195kg/m3 for propylene carbonate, whose molecular weight is 102. If
transformed to a mole-solvent base, CO2 solubility in DEPG is about 3.5 times
of the solubility in propylene carbonate at 25°C.
5 Simulation Results 19
1
2
3
4
Stage Number 5
6
7
8 DEPG 23000 30F
9 PC 23000 30F
10
PC 60700 30F
11
12
0 5 10 15 20 25 30 35 40 45 50 55 60 65
Temperature, F
1
2
3
4
Stage Number
5
6
7
8 DEPG 23000 30F
9
PC 23000 30F
10
11 PC 60700 30F
12
0 0.1 0.2 0.3
20 5 Simulation Results
6 Conclusions
6 Conclusions 21
References
[1] R.D. Doctor, J.C. Molburg, P.R. Thimmapuram, G.F. Berry, C.D. Livengood,
“Gasification Combined Cycle: Carbon Dioxide Recovery, Transport, and
Disposal”, Energy System Division, Argonne National Laboratory (1994)
[2] DIPPR® 801 database, BYU-Thermophysical Properties Laboratory (2007)
[3] Ethylene Carbonate, Propylene Carbonate, Texaco Chemical Company,
Texaco, Inc. (1982)
[4] G. Moumouzias, G. Ritzoulis, "Viscosities and Densities for Propylene
Carbonate + Toluene at 15, 20, 25, 30 and 35 C" J. Chem. Eng. Data, 37,
482-483 (1992)
[5] P.K. Muhuri, D.K. Hazra, "Density and Viscosity for Propylene Carbonate +
1,2-Dimethoxyethane at 298.15, 308.15, and 318.15 K" J. Chem. Eng. Data,
39, 375 (1994)
[6] B.B. Tanganov, M.M. Baldanov, M.V. Mokhosev, "Multiple Regressions of
the Physicochemical Characteristics of the Nonaqueous Solvents on an
Expanded Parameter Basis," Russ. J. Phys. Chem., 66, 786 (1992)
[7] M. Salomon, "Conductance of Solutions of Lithium
Bis(Trifluoromethanesulfone)imide in Water, Propylene Carbonate, Acetonitrile
and Methyl Formate at 25 C, " J. Sol. Chem., 22, 715 (1993)
[8] J.M. Sullivan, D.C. Hanson, R. Keller, "Diffusion Coefficients in Propylene
Carbonate, Dimethyl Formamide, Acetonitrile, and Methyl Formate, " J.
Electrochem. Soc., 117, 779 (1970)
[9] Harris, U.S. Atomic Energy Comm. UCRL-8381, 6 (1958)
[10] A. Missenard, "Conductivite Thermique des Solides, Liquides, Gaz et de
Leurs Melanges, " Editions Eyrolles, Paris, 5 (1965); Also see Missenard, A.,
Comptes Rendus, 260, 5521 (1965)
[11] S. Sugden, "The Variation of Surface Tension with Temperature and
Some Related Functions," J. Chem. Soc. (London, Transactions), 125, 32
(1924)
[12] J.A. Riddick, W.B. Bunger, T.K. Sakano, "Organic Solvents: Physical
Properties and Methods of Purification, 4th ed.," Wiley Interscience, New York
(1986)
22 References
[13] M.K. Bernett, W.A. Zismann, "Relation of Wettability by Aqueous
Solutions to the Surface Constitution of Low-Energy Solids," J. Phys. Chem.,
63, 1241 (1959)
[14] Y. Xu, R.P. Schutte, L.G. Helper, “Solubilities of Carbon Dioxide,
Hydrogen Sulfide and Sulfur Dioxide in Physical Solvents,” Can. J. Chem. Eng.,
70, 569-573 (1992)
[15] R. Epps, “Processing of Landfill Gas for Commercial Applications: the
SELEXOL Solvent Process,” Union Carbide Chemicals & Plastics Technology
Corporation, June, 1992. (Prepared for Presentation at ECO WORLD ’92, June
15, 1992, Washington D. C.)
[16] J. Gross, G. Sadowski, “Perturbed-Chain SAFT: An Equation of State
Based on a Perturbation Theory for Chain Molecules,” Ind. Eng. Chem. Res.,
40, 1244-1260 (2001)
[17] J. Gross, G. Sadowski, “Application of the Perturbed-Chain SAFT
Equation of State to Associating Systems”, Ind. Eng. Chem. Res., 41, 5510-
5515 (2002)
References 23