Chemical Equilibrium by Gibbs Energy Minimization (S-R-K EOS is used)

Starting Component
CH4
Starting Moles
T, K
1000
P, Bar
1
R, kJ/mol.K
0.008314
RT, kJ/mol
8.314
Ideal Gas (y/n)?
n

initial. Est
ni, mol
yi
Gfi
Tci, K
Pci, Bar
i
ai
bi
Tr
i
a_i
B_i

a
CH4
0.180101
0.180101
0.020846
19.40135
190.55
45.8
0.012
0.023425
0.029969
5.247966
0.126722
0.002969
0.003605

Atomic Matrix (aji)

CH4
C
H
O

H2O
2

CO
3

CO2
0

H2
0

element in system
moles of element in system

Use binary interaction parameters (y/n)?

c
d
e
CO
CO2
H2
1.494475 0.325424 5.785121
1.494475 0.325424 5.785121 8.639798
0.172976 0.037666 0.66959
-200.235 -396.271
0
132.8
303.95
33.3
35
73
12.8
0.048
0.224
-0.216
0.014889 0.037395 0.00256 0.134932
0.027331 0.029992 0.01874
7.53012 3.290015 30.03003
0.000921
0.09937 0.11286
1.37E-05 0.003716 0.000289
0.003287 0.003607 0.002254

H2O

CO
0
2
1

Binary interaction parameters, kij

CH4
H2O
CH4
0
H2O
0
CO
0.03
CO2
0.09
H2
0

CO2
1
0
1

CO
0
0
0
0
0

H2
1
0
2

CO2
0.03
0
0
0.3
0

0
2
0

H2
0.09
0
0.3
0
0

0
0
0
0
0

CO
CO2
0.000205
0.00316
0.000698 0.011476
1.37E-05 0.000173
0.000173 0.003716
8.03E-05 0.001321

H2
0.001129
0.003731
8.03E-05
0.001321
0.000289

(a)ij
CH4
H2O
CO
CO2
H2

H
2

b
H2O
0.854677
0.854677
0.098923
-192.809
647.15
218.4
0.345
0.056662
0.021344
1.545237
0.556866
0.031553
0.002567

1
4
0

CH4
0.002969
0.009812
0.000205
0.00316
0.001129

H2O
0.009812
0.031553
0.000698
0.011476
0.003731

O
14

yj_a_ij
0.001943 0.006463 0.000136 0.002268
yiyj_a_ij
4.05E-05 0.000639 2.36E-05 8.54E-05
a
A_
B_
1.07169E-05 0.003605

Z
1.003594

0.0007437
4.98E-04

1.29E-03
F(Z)
7.34E-10

ln i :
ln 2
ln 3
ln 4
ln 5
ln 1
0.006545526 0.004581 0.005997 0.006545 0.004105

C-balance
H-balance
O-balance
(niGfi)
nRT ln P
RT(ni ln yi)
RT(ni ln i)
nG

2
14
3
-589.49751
0
-72.198394
0.33200449
-661.3639

3.494202 -164.789 -299.246

0
0
0
-0.6971 -1.97722 -2.62221
0.001179 0.003915 0.008963

-128.956
0
0
0
-1.06707 -2.32035
0.00213 0.023746

1000
H

CH4
H2O
CO
CO2
H2

S
-74.8
-241.8
-110.5
-393.5
0

186.3
188.7
197.5
213.7
130.6

G
Gf standar
-186375
-50.5
-188942
-228.6
-197611
-137.2
-214094
-394.4
-130600
0

A
CH4
H2O
CO
CO2
H2

-75.262 7.59E-02
1.93E-10 1.93E-07
-109.885 -9.22E-02
-393.36 -3.82E-03
0.000193
0

Gf

C
0.00002
0.00019
1.45E-06
1.33E-06
0

19.363
192.809
-200.6483
-395.849
0

Chemical Equilibrium by Gibbs Energy Minimization (S-R-K EOS is used)

Starting Component
CH4
Starting Moles
T, K
1000
P, Bar
1
R, kJ/mol.K
0.008314
RT, kJ/mol
8.314
Ideal Gas (y/n)?
n

initial. Est
ni, mol
yi
Gfi
Tci, K
Pci, Bar
i
ai
bi
Tr
i
a_i
B_i

a
CH4
1.676923
1.676923
0.297003
19.363
190.55
45.8
0.012
0.023425
0.029969
5.247966
0.126722
0.002969
0.003605

Atomic Matrix (aji)

CH4
C
H
O

H2O
2

CO
3

CO2
0

H2
0

element in system
moles of element in system

Use binary interaction parameters (y/n)?

c
d
e
CO
CO2
H2
0.138461 0.184615 1.153846
0.138461 0.184615 1.153846 5.646154
0.024523 0.032698 0.20436
-200.648 -395.849
0
132.8
303.95
33.3
35
73
12.8
0.048
0.224
-0.216
0.014889 0.037395 0.00256 0.134932
0.027331 0.029992 0.01874
7.53012 3.290015 30.03003
0.000921
0.09937 0.11286
1.37E-05 0.003716 0.000289
0.003287 0.003607 0.002254

H2O

CO

1
4
0

0
2
1

CO2
1
0
1

CO
0
0
0
0
0

H2
1
0
2

CO2
0.03
0
0
0.3
0

0
2
0

H2
0.09
0
0.3
0
0

0
0
0
0
0

(a)ij
CH4
0.002969
0.009812
0.000205

H
2
2

b
H2O
2.492308
2.492308
0.441417
192.809
647.15
218.4
0.345
0.056662
0.021344
1.545237
0.556866
0.031553
0.002567

Binary interaction parameters, kij

CH4
H2O
CH4
0
H2O
0
CO
0.03
CO2
0.09
H2
0

CH4
H2O
CO

H2O
CO
CO2
H2
0.009812 0.000205
0.00316 0.001129
0.031553 0.000698 0.011476 0.003731
0.000698 1.37E-05 0.000173 8.03E-05

O
14

CO2
H2

0.00316 0.011476 0.000173

0.001129 0.003731 8.03E-05

0.003716 0.001321
0.001321 0.000289

yj_a_ij
0.001943 0.006463 0.000136 0.002268
yiyj_a_ij
4.05E-05 0.000639 2.36E-05 8.54E-05
a
A_
B_
1.07169E-05 0.003605

Z
1.003594

0.0007437
4.98E-04

1.29E-03
F(Z)
7.34E-10

ln i :
ln 2
ln 3
ln 4
ln 5
ln 1
0.006545526 0.004581 0.005997 0.006545 0.004105

C-balance
H-balance
O-balance
(niGfi)
nRT ln P
RT(ni ln yi)
RT(ni ln i)
nG

2
14
3
412.14783
0
-58.621975
0.24250153
353.768357

0
2

0
14

32.47026 480.5394
0
0
-2.03581 -2.03812
0.010976 0.011417

-27.7821 -73.0798
0
0
0
0
-0.51343 -0.63147 -1.83216
0.00083 0.001208 0.004736