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Revision History 1
Version Description
August Use ENRTL-RK method to replace ELECNRTL method; use PC-SAFT EOS
2012 to model vapor-phase fugacity coefficient for its ability to model at high
pressure.
Treat HPZCOO as a zwitterion.
Update the PC-SAFT parameters, Antoine equation parameters and
DIPPR heat of vaporization parameters for PZ.
Update the NRTL parameters between PZ and H2 O, HPZCOO and H2 O,
H2 O and (PZH+, HCO3 - ), H2 O and (PZH+, PZCOO- ), H2 O and (PZH+,
PZ(COO-)2 ), H2 O and (PZH+, HS- ) and those between H2 S and (PZH+,
HS- ).
Update the DGAQFM, DHAQFM, CPAQ0 of PZH+, PZCOO- , PZ(COO- )2 and
HPZCOO.
Update the dielectric constants for PZ.
Update the DIPPR liquid density parameters for PZ and HPZCOO, the
interaction parameters, VLQKIJ, between PZ and H 2 O and those
between HPZCOO and H2 O, the Clark model parameters, VLCLK/1 for
(PZH+, HCO3 - ), (PZH+, PZCOO- ) and (PZH+, PZ(COO- )2 ).
Update the DIPPR liquid viscosity parameters for PZ, the interaction
parameters, MULIJ and MUKIJ, between PZ and H2 O and those between
HPZCOO and H2 O, the Jones-Dole parameters, IONMUB, for PZH+,
PZCOO- and PZ(COO- )2 .
Update the DIPPR liquid surface tension parameters for PZ.
Update the Antoine equation parameters, heat of vaporization
parameters, ideal gas heat capacity parameters and PC-SAFT
parameters for MDEA.
Update the NRTL interaction parameters between MDEA and H 2 O, H2 O
and (MDEAH+, HCO3 - ), H2 O and (MDEAH+, CO3 -2 ), MDEA and (MDEAH+,
HCO3 - ), H2 O and (MDEAH+, HS- ) and those between MDEA and
(MDEAH+, HS- ).
Update the Henry’s constants of CO 2 and H2 S in H2 O and MDEA.
Update DGAQFM, DHAQFM and CPAQ0 of MDEAH+.
Update the interaction parameters, VLQKIJ, between MDEA and H2 O,
the Clarke model parameter, VLCLK/1, for (MDEAH +, HCO3 - ), (MDEAH+,
CO3 -2 ) and (MDEAH+, HS- ).
Update the Jones-Dole model parameters, IONMUB, for MDEAH+ and
HS- .
Update the NRTL parameters between PZ and MDEA, MDEA and (PZH+,
PZCOO- ), H2 O and (MDEAH+, PZ(COO- )2 and those between HPZCOO
and (MDEAH+, HCO3 - )
Update figures for properties.
Update kinetics.
Update flowsheet to Kaiserslautern Pilot Plant
V8.0 Update databank to PURE27.
V8.2 Update databank to PURE28.
Update the simulation results.
V8.6 Update databank to PURE32.
Update the simulation results.
2 Revision History
Version Description
Revision History 3
Contents
Revision History ......................................................................................................1
Contents..................................................................................................................4
Introduction ............................................................................................................5
1 Components .........................................................................................................6
2 Physical Properties...............................................................................................8
3 Reactions ...........................................................................................................22
6 Conclusions ........................................................................................................33
References ............................................................................................................34
4 Contents
Introduction
This file describes an Aspen Plus rate-based model of the CO2 capture process
by the aqueous solutions of mixed piperazine (PZ) and methyldiethanolamine
(MDEA). As there appear to be no public domain industrial or pilot plant data
available for aqueous MDEA/PZ/CO2 separations, the feed conditions and
column specifications in the model were loosely based on a pilot plant study
of CO2 capture with MEA performed at the University of Kaiserslautern [1]. The
flows, feed compositions, reboiler duty, and absorber and stripper packed
heights were adjusted so that the CO2 recovery was greater than 95% using
the HANLEY -STRUC mass transfer correlations. These variables would need to
be adjusted with the choice of different mass transfer correlations.
Thermophysical property models and reaction kinetic models are based on our
recent work and those of Bishnoi and Rochelle (2000, 2002) [2-3]. Transport
property models and model parameters have been validated against available
experimental data from open literature.
The model is meant to be used as a guide for modeling the CO 2 capture
process with mixed PZ and MDEA. Users may use it as a starting point for
more sophisticated models for process development, debottlenecking, plant
and equipment design, among others. Further validation of this PZ+MDEA
model will be done when industrial or pilot plant data become available.
The model includes the following key features:
True species including ions
Unsymmetric electrolyte NRTL activity coefficient model for liquid and PC-
SAFT equation of state for vapor
Activity-based reaction kinetics
Electrolyte transport property models
Rate-based models for columns with structured packing
Introduction 5
1 Components
6 1 Components
energy are calculated as molecular solutes using the aqueous phase Gibbs
free energy and heat of formation at infinite dilution and 25°C, DGAQFM and
DHAQFM, and the infinite dilution heat capacity, CPAQ0. PLXANT/1 is set
to -1E20 for zwitterions so that they are non-volatile.
1 Components 7
2 Physical Properties
The PC-SAFT parameters of PZ are regressed from the vapor pressure data [7-
9]
, liquid heat capacity data[8, 10] and liquid density data[8].Those of MDEA are
regressed from the vapor pressure data[11-13], the liquid heat capacity data[14-
16]
and the liquid density data[17-18]. Those of H2O are obtained from Gross and
Sadowski (2002) [19], and those of the other components are retrieved from
the Aspen Databank.
The Antoine equation parameters of PZ are fitted to the vapor pressure data [7-
9]
. The DIPPR heat of vaporization parameters of PZ are determined from the
heat vaporization data generated from the PC-SAFT equation of state. The
ideal-gas heat capacity correlation parameters of PZ are retrieved from the
Aspen Databank.
8 2 Physical Properties
The Antoine equation parameters of MDEA are regressed from the recently
available vapor pressure data[11-13]. The heat of vaporization (from 293 K to
473 K) generated with the regressed Antoine equation parameters through
the Clausius-Clapeyron equation are used to determine the DIPPR heat of
vaporization equation parameters for MDEA. The ideal-gas heat capacity
correlation parameters are obtained by fitting to the liquid heat capacity
data[14-16].
The characteristic volume parameters of H 2O for the Brelvi-O’Connell Model,
VLBROC, are obtained from Brelvi and O’Connell (1972) [20], those of CO2 are
obtained from Yan and Chen (2010) [2], and those of PZ, MDEA, H2S, N2, O2,
CO and H2 are defaulted to their critical volume in the Aspen Databank.
Unless specified otherwise, all molecule-molecule binary parameters and
electrolyte-electrolyte binary parameters are defaulted to zero. All molecule-
electrolyte binary parameters are defaulted to (8, -4), average values of the
parameters as reported for the electrolyte NRTL model [21]. The
nonrandomness factor is fixed at 0.2.
The NRTL interaction parameters between PZ and H 2O are determined from
the regression with binary VLE data[22] and heat capacity data[10, 22]. Those
between MDEA and H 2O are determined from the regression with binary VLE
data[23-25], excess enthalpy data[14, 26-27] and heat capacity data[15-16, 28].
The interaction energy parameters between H 2O and (PZH+, HCO3-), H2O and
(PZH+, PZCOO-), and those parameters between H2O and (PZH+, PZ(COO-)2),
GMELCC, and the NRTL interaction parameters between H2O and HPZCOO,
are regressed using the VLE data[22, 29-32], heat of absorption data[22], heat
capacity data[22] and NMR speciation data[33] of the PZ-H2O-CO2 system and
the VLE data of the PZ-MDEA-H2O-CO2 system[34-37].
The interaction energy parameters between H2O and (MDEAH+, HCO3-), H2O
and (MDEAH+, CO3-2), and those between MDEA and (MDEAH +, HCO3-),
GMENCC, are regressed using the ternary VLE data [38-40], CO2 absorption heat
data[41-42], ternary heat capacity data[43] and liquid phase concentration data
of MDEA-H2O-CO2 system from NMR spectrum [44].
The interaction energy parameters between H 2O and (PZH+, HS-) and those
between H2S and (PZH+, HS-), GMENCC and GMENCD, are regressed with the
H2S solubility data in aqueous PZ solution[45-46].
The interaction energy parameters between H 2O and (MDEAH+, HS-) and
those between MDEA and (MDEAH +, HS-), GMENCC, are regressed with the
H2S solubility data in aqueous MDEA solution [46-49].
The NRTL interaction energy parameters between PZ and MDEA, and the
interaction parameters between MDEA and (PZH +, PZCOO-), H2O and
(MDEAH+, PZ(COO-)2) and those between HPZCOO and (MDEAH +, HCO3-),
GMENCC, are regressed with the VLE data of the PZ-MDEA-H2O-CO2
system [34-37].
The dielectric constants of nonaqueous solvents are calculated by the
following expression:
1 1
T A B (1)
T C
10 2 Physical Properties
For thermal conductivity, the Riedel electrolyte correction model, called
KL2RDL in Aspen Plus, is used. The DIPPR thermal conductivity
parameters for HPZCOO are set to those of PZ.
For binary diffusivity, the Nernst-Hartley model, called DL1NST in Aspen
Plus, is used with option code of 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 25°C
(DGAQFM and DHAQFM) of PZH+ are determined from the dissociation
constant of PZ [62], DGAQFM and DHAQFM of HPZCOO, PZCOO- and PZ(COO-)2,
and heat capacity at infinite dilution (CPAQ0) for PZH+, HPZCOO, PZCOO- and
PZ(COO-)2 are determined by fitting the CO2 absorption heat data[22], heat
capacity data[22], CO2 solubility data[22, 29-32] and liquid phase concentration
data[33]. DGAQFM, DHAQFM and CPAQ0 for MDEAH+ are regressed with heat
of absorption[41-42], VLE[38-40], heat capacity[43] and liquid phase concentration
data[44].
The estimation results of various transport and thermal properties are
summarized in Figures 1-10. Note that CO2 loading is defined as the ratio of
the moles of apparent CO2 to the moles of apparent amines. Apparent means
before reaction, so for example if 1 mole of PZ and 1 mole of MDEA are added
to 8 moles of water, and then 0.3 moles of CO2 is added to this mixture at
sufficient pressure to dissolve all the CO2, then the CO2 loading is 0.3/(1+1)
= 0.15, regardless of the forms of CO2, PZ and MDEA after reacting. Weight
percent of amine is calculated without CO2, so in the above example, it is
calculated from the mixture of 1 mole of PZ, 1 mole of MDEA and 8 moles of
water. Since PZ has a molecular weight of 86.139, MDEA has a molecular
weight of 119.164, and water has a molecular weight of 18.015, this equals
86.139/(86.139+119.164+8*18.015) = 0.24652 or about 25 wt% PZ and
119.164/(86.139+119.164+8*18.015) = 0.34103 or about 34 % MDEA.
1300
1250
1200
Density, kg/cum
1150
1100
1050
1000
950
0 0.2 0.4 0.6 0.8 1 1.2
CO2 loading, mol CO2/mol PZ
1300
1250
1200
Density, kg/cum
1150
1100
1050
1000
950
0 0.2 0.4 0.6 0.8 1 1.2
CO2 Loading, mol CO2/mol MDEA
1.0E+00
Viscosity, Pa.S
1.0E-01
1.0E-02
1.0E-03
0 0.2 0.4 0.6 0.8 1
12 2 Physical Properties
0.1
0.08
0.04
0.02
0
0 0.2 0.4 0.6 0.8 1
0.6
Thermal conductivity, Watt/m.K
0.5
0.4
0.3
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1
0.4
0.3
0.2
0.1
0
0 0.2 0.4 0.6 0.8 1
100
Heat capacity, J/mol.K
90
80
70
60
300 320 340 360 380 400
Temperature, K
14 2 Physical Properties
120
100
60
40
20
0
0 0.2 0.4 0.6 0.8 1
120
100
Absorption heat, kJ/mol
80
60
40
20
0
0 0.2 0.4 0.6 0.8 1
40
20
0
0 0.3 0.6 0.9 1.2 1.5
Figure 6b. Integral CO2 absorption heat in aqueous MDEA solution, MDEA
concentration is 3.6 m (30 wt%), experimental data from Mathonat
(1995)[41], (○) 313 K, (△)353 K, (□)393 K; (—)313 K, (—•—)353 K, (——)393
K
60
50
Heat of absorption, kJ/mol
40
30
20
10
0
0 0.5 1 1.5 2 2.5
16 2 Physical Properties
60
50
30
20
10
0
0 0.5 1 1.5 2 2.5
Figure 7b. Differential H2S absorption heat in aqueous MDEA solution, MDEA
concentration is 3.6 m (30 wt%), experimental data from Oscarson and Izatt
(1990)[63], (○)300 K, (△)350 K, (□)400 K; (—)300 K, (—•—)350 K, (——) 400
K
1.0E+04
CO 2 pressure, kPa
1.0E+02
1.0E+00
1.0E-02
0 0.2 0.4 0.6 0.8 1
CO 2 pressure, kPa
1.0E+02
1.0E+00
1.0E-02
0 0.2 0.4 0.6 0.8 1
1.0E+04
CO 2 pressure, kPa
1.0E+02
1.0E+00
1.0E-02
0 0.2 0.4 0.6 0.8 1
18 2 Physical Properties
1.0E+04
H 2S pressure, kPa
1.0E+02
1.0E+00
1.0E-02
0 0.5 1 1.5 2 2.5
1.E+04
H 2S pressure, kPa
1.E+02
1.E+00
1.E-02
0 0.5 1 1.5 2 2.5
Figure 9b. VLE of MDEA-H 2S-H 2O, MDEA concentration is 8.4 m (50wt%),
(□)313 K, experimental data from Jou (1982)[48] and Huang (1998)[66], (◇
)353 K, experimental data from Jou (1982)[48] and Huang (1998)[66], (△)393
K, experimental data from Jou (1982)[48] and Huang (1998)[66]
Speciation, kmol/cum
1.2
0.8
0.4
0
0 0.2 0.4 0.6 0.8 1
1.0E-01
Speciation, mole fraction
1.0E-02
1.0E-03
1.0E-04
0 0.2 0.4 0.6 0.8 1
20 2 Physical Properties
0.08
0.04
0.02
0
0 0.2 0.4 0.6 0.8 1
22 3 Reactions
4 Equilibrium PZH H 2 O PZ H 3 O
5 Equilibrium PZ HCO 3- PZCOO - H 2 O
6 Equilibrium HPZCOO H2O PZCOO - H 3 O
7 Equilibrium
PZCOO - HCO 3- PZ COO -
2 H 2O
8 Equilibrium MDEAH H 2 O MDEA H 3 O
9 Equilibrium H 2 S H 2 O HS H 3 O
3 Reactions 23
E 1 1 N
r k T T0 exp xi i i
n a
(2)
R T T0 i 1
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;
xi = Mole fraction of component i;
γi = Activity coefficient 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:
E N
r kT n exp ( ) xi i i
a
(3)
RT i 1
In this work, the reduced expression is used. In equation (3), the
concentration basis is mole fraction, the factor n is zero, k and E are given
in Table 3.
The kinetic parameters for reactions 8 are taken from the work of Pinsent et
al. (1956)[67], and the kinetic parameters for corresponding reversible
reactons 9 are calculated by using the kinetic parameters of reaction 8 and
the equilibrium constants of the reversible reactions 8 and 9. The kinetic
parameters for reactions 10-13 in Table 3 are derived from the work of
Bishnoi and Rochelle (2000, 2002) [2-3], and those for reactions 14 and 15 are
derived from the work of Rinker et al. (1997) [68].
24 3 Reactions
4 Simulation Approach
The flowsheet is based off of the pilot plant study by Notz, Mangalapally and
Hasse (2012) [1] for CO2 capture by aqueous MEA solutions. The flowsheet has
been modified to accommodate a PZ/MDEA solvent. Table 4 represents the
operating conditions of the simulation.
4 Simulation Approach 25
Unit Operations - Major unit operations in this model have been represented
by Aspen Plus blocks as outlined in Table 4.
26 4 Simulation Approach
Unit Aspen Plus Block Comments / Specifications
Operation
4 Simulation Approach 27
Streams - Feeds to the absorber are gas stream FLUEGAS containing H2O,
CO2, N2 and O2 and liquid solvent stream LEANIN containing aqueous PZ and
MDEA solution loaded with some CO2. Feed conditions are summarized in
Table 5.
Balance Blocks – The water makeup stream flowrate was determined using
a standard balance block. The inlet stream was FLUEGAS and the water
makeup stream for the water balance. The outlet streams were GASOUT,
CO2OUT, and COND.
Because the amine can be lost in the stream COND in an ionized form,
makeup amine was calculated using a design specification block. The total
amine in COND was calculated using the WAPP property set for the total flow
of amine in all speciated forms. Amine was also lost through CO2OUT and
GASOUT.
28 4 Simulation Approach
5 Simulation Results
The simulation has been run successfully in Aspen Plus. Key simulation results
are presented in Table 6. Here the RICHOUT and LEANOUT compositions are
the mole fraction of apparent components.
5 Simulation Results 29
65
60
Temperature, C
55
50 Hanley&Chen, L
Hanley&Chen, V
45
0 4 8 12 16
125
120
Temperature, C
115
Hanley&Chen, L
110
Hanley&Chen, V
105
0 1 2 3 4 5 6
30 5 Simulation Results
0.30
0.20
0.15
0.10
0.05
Hanley&Chen
0.00
0 4 8 12 16
0.30
CO2 loading, mol CO2/mol amine
0.25
0.20
0.15
0.10
0.05 Hanley&Chen
0.00
0 1 2 3 4 5 6
5 Simulation Results 31
0.030
0.025
0.015
0.010
0.005
Hanley&Chen
0.000
0 4 8 12 16
0.030
0.025
CO2 mass fraction
0.020
0.015
0.010
0.005
Hanley&Chen
0.000
0 1 2 3 4 5 6
The Hanleystruc (2010) correlation [48] is used to calculate the mass transfer
coefficient and interfacial area in the simulation. The Bravo (1985)
correlation[71] is an alternative for the mass transfer calculation. The results
will be changed if the Bravo (1985) correlation is applied.
32 5 Simulation Results
6 Conclusions
6 Conc lusions 33
References
34 References
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Re fere nces 35
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Loading Region”, J. Chem. Eng. Data, 54, 1905-19-9 (2009)
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University of Texas at Austin, (2011)
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Dissertation, University of Texas at Austin, (2011)
[38] G. Kuranov, B. Rumpf, N. A. Smirnova, G. Maurer, “Solubility of Single
Gases Carbon Dioxide and Hydrogen Sulfide in Aqueous Solutions of N-
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