Scribd
Upload
33 views10 pages

POLYMATH NLE Migration Document: Ka 0.00478187 Po 1 Ptot 2 T 773 X F (X)

This document contains equations and variables for modeling the conversion of a reactant (X) at different temperatures and pressures. It provides conversion (X), equilibrium constant (ka), and percentage of conversion (%X) for temperatures ranging from 573K to 973K and pressures of 1, 30, 100, and 200 atm. Conversion increases with increasing temperature and decreasing pressure as expected.

Uploaded by

Damaris Fabian
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as XLSX, PDF, TXT or read online on Scribd
33 views10 pages

POLYMATH NLE Migration Document: Ka 0.00478187 Po 1 Ptot 2 T 773 X F (X)

This document contains equations and variables for modeling the conversion of a reactant (X) at different temperatures and pressures. It provides conversion (X), equilibrium constant (ka), and percentage of conversion (%X) for temperatures ranging from 573K to 973K and pressures of 1, 30, 100, and 200 atm. Conversion increases with increasing temperature and decreasing pressure as expected.

Uploaded by

Damaris Fabian
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as XLSX, PDF, TXT or read online on Scribd

POLYMATH NLE Migration Document

Explicit Eqs

Implicit Vars
Implicit Eqs

Variable
Ka
Po
Ptot
T
X
f(X)

Value
0.00478187
1
2
773
0.5
-1.14991867

Polymath Equation
Ka=10 ^ (2.10 + 1 / 4.571 * (9591 / T - 0.000 + 0.85e-6 * T ^ 2) - 4.98 / 1.985 * log(T))
Po=1
Ptot=2
T=773
X(0)=0.5
f(X)=Ka - X * (2 - X) / (((1 - X) / 2) ^ 0.5 * (3 * (1 - X) / 2) ^ 1.5 * (Ptot / Po))

Comments
000 + 0.85e-6 * T ^ 2) - 4.98 / 1.985 * log(T))

(3 * (1 - X) / 2) ^ 1.5 * (Ptot / Po))

POLYMATH NLE Migration Document


Explicit Eqs

Implicit Vars
Implicit Eqs

Variable
intCpS_T
intCpS_To
intCpS
dSo
dSr
intCpH_T
intCpH_To
intCpH
dHo
dHr
t
to
A1
A2
A3
B1
B2
B3
C1
C2
C3
D1
D2
D3
E1
F1
F2
F3
G1
G2
G3
H
E2
E3
Po
Ptot
To
T
dGr
R
ka
X
f(X)

Value
43.8488683
63.3608849
-71.9594199
-117.548993
-189.508413
-19.4772181
-9.98902214
-9.48819598
-55.6470316
-55656.5198
1.073
0.298
19.99563
33.066178
19.50583
49.77119
-11.363417
19.88705
-15.37599
11.432816
-8.598535
1.921168
-2.772874
1.369784
0.189174
-53.30667
-9.980797
-4.935202
203.8591
172.707974
212.39
-45.89806
-0.158558
0.527601
1
200
298
1073
147686.007
8.315
8
0.5
-0.01154694

ation Document

Polymath Equation
intCpS_T=(A1 - 1 / 2 * A3 - 3 / 2 * A2) * ln(t) + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * t + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * t ^ 2 / 2 + (D1 - 1 / 2 * D3 - 3 / 2 *
intCpS_To=(A1 - 1 / 2 * A3 - 3 / 2 * A2) * ln(to) + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * to + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * to ^ 2 / 2 + (D1 - 1 / 2 * D3 - 3
intCpS=intCpS_T - intCpS_To
dSo=(A1 - 1 / 2 * A3 - 3 / 2 * A2) * ln(t) + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * t + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * t ^ 2 / 2 + (D1 - 1 / 2 * D3 - 3 / 2 * D2) *
dSr=dSo + intCpS
intCpH_T=(A1 - 1 / 2 * A3 - 3 / 2 * A2) * t + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * t ^ 2 / 2 + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * t ^ 3 / 3 + (D1 - 1 / 2 * D3 - 3 /
intCpH_To=(A1 - 1 / 2 * A3 - 3 / 2 * A2) * to + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * to ^ 2 / 2 + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * to ^ 3 / 3 + (D1 - 1 / 2 * D3
intCpH=intCpH_T - intCpH_To
dHo=-46.2 + (A1 - 1 / 2 * A3 - 3 / 2 * A2) * t + (B1 - 1 / 2 * B3 - 3 / 2 * B2) * t ^ 2 / 2 + (C1 - 1 / 2 * C3 - 3 / 2 * C2) * t ^ 3 / 3 + (D1 - 1 / 2 * D3 - 3
dHr=1000 * dHo + intCpH
t=T / 1000
to=To / 1000
A1=19.99563
A2=33.066178
A3=19.50583
B1=49.77119
B2=-11.363417
B3=19.88705
C1=-15.37599
C2=11.432816
C3=-8.598535
D1=1.921168
D2=-2.772874
D3=1.369784
E1=0.189174
F1=-53.30667
F2=-9.980797
F3=-4.935202
G1=203.8591
G2=172.707974
G3=212.39
H=-45.89806
E2=-0.158558
E3=0.527601
Po=1
Ptot=200
To=298
T=1073
dGr=dHr - T * dSr
R=8.315
ka=exp(-dGr / (R * T))
X(0)=0.5
f(X)=ka - X * (2 - X) / (((1 - X) / 2) ^ 0.5 * (3 * (1 - X) / 2) ^ 1.5 * (Ptot / Po))

Comments
* E3 - 3 / 2 * E2) * (2 * t ^ 2)
- 1 / 2 * E3 - 3 / 2 * E2) * (2 * to ^ 2)

- 3 / 2 * E2) * (2 * t ^ 2) + (G1 - 1 / 2 * G3 - 3 / 2 * G2)

1 / 2 * E3 - 3 / 2 * E2) * (1 / t)
(E1 - 1 / 2 * E3 - 3 / 2 * E2) * (1 / to)

- 1 / 2 * E3 - 3 / 2 * E2) * (1 / t) + (F1 - 1 / 2 * F3 - 3 / 2 * F2) - H

Ptot
473
573
673
773
873
973
1073
1173
1273
473
573
673
773
873
973
1073
1173
1273
473
573
673
773
873
973
1073
1173
1273
473
573
673
773
873
973
1073
1173
1273

1
0.2849975
1
0.0482424
1
0.0102996
1
0.0030915
1
0.0011982
1
0.0005599
1
0.0003011
1
0.0001807
1
0.0001182
30 0.8164509
30 0.5072362
30 0.2161756
30 0.0818943
30 0.0341760
30 0.0163984
30 0.0089172
30 0.0053768
30 0.0035283
100 0.8982592
100 0.7037539
100 0.4313209
100 0.2146126
100 0.1020009
100 0.0517277
100 0.0288354
100 0.0175930
100 0.0116179
200 0.9278715
200 0.7857692
200 0.5608104
200 0.3321997
200 0.1780506
200 0.0961763
200 0.0553061
200 0.0342917
200 0.0228455

ka
0.735985
0.080017
0.016106
0.004782
0.001848
0.000863
0.000464
0.000278
0.000182
0.735985
0.080017
0.016106
0.004782
0.001848
0.000863
0.000464
0.000278
0.000182
0.735985
0.080017
0.016106
0.004782
0.001848
0.000863
0.000464
0.000278
0.000182
0.735985
0.080017
0.016106
0.004782
0.001848
0.000863
0.000464
0.000278
0.000182

100%X
28.50
4.82
1.03
0.31
0.12
0.06
0.03
0.02
0.01
81.65
50.72
21.62
8.19
3.42
1.64
0.89
0.54
0.35
89.83
70.38
43.13
21.46
10.20
5.17
2.88
1.76
1.16
92.79
78.58
56.08
33.22
17.81
9.62
5.53
3.43
2.28

100.00

Conversin vs Temperatura y Presi

90.00

80.00

70.00
1
atm

60.00

30
atm

50.00 de Conversin
Porcentaje

40.00

30.00

20.00

10.00

0.00
400

500

600

700

800

900 1000 1100 1200

Temperatura (K)

peratura y Presin

1
atm
30
atm

900 1000 1100 1200 1300 1400

atura (K)

Ptot
473
573
673
773
873
973
1073
573
673
773
873
973
1073
573
673
773
873
973
1073
573
673
773
873
973
1073

1
1
1
1
1
1
1
30
30
30
30
30
30
100
100
100
100
100
100
200
200
200
200
200
200

ka

0.1129

0.208565

0.009482
0.001434
0.000344
0.000114
4.71E-05
2.31E-05
0.203717
0.0405
0.010175
0.003395
0.001411
0.000692
0.415169
0.118637
0.032759
0.011185
0.004681
0.002299
0.545806
0.203096
0.062497
0.022005
0.009297
0.004582

0.014809
0.002212
0.00053
0.000175
7.26E-05
3.55E-05
0.014809
0.002212
0.00053
0.000175
7.26E-05
3.55E-05
0.014809
0.002212
0.00053
0.000175
7.26E-05
3.55E-05
0.014809
0.002212
0.00053
0.000175
7.26E-05
3.55E-05

100%X
11.29
0.95
0.14
0.03
0.01
0.00
0.00
20.37
4.05
1.02
0.34
0.14
0.07
41.52
11.86
3.28
1.12
0.47
0.23
54.58
20.31
6.25
2.20
0.93
0.46

Conversin vs Temperatura y P
60.00
50.00
40.00
1
Porcentaje de conversin

30.00

30

10
20.00
10.00
0.00

1000
500 1500

Temperatura (K)

20

Temperatura y Presin

rsin

60.00
50.00
40.00
1 atm
30.00

30 atm
100 atm

20.00
10.00
0.00

1000
500 1500

Temperatura (K)

200 atm

Temperatura
(K)
573
673
773
873
973
573
673
773
873
973
573
673
773
873
973
573
673
773
873
973

Presin
(atm)
1
1
1
1
1
30
30
30
30
30
100
100
100
100
100
200
200
200
200
200

Conversin (X)
Corr. HR
Gibbs
0.0482424
###
0.0102996
###
0.0030915
###
0.0011982
###
0.0005599
###

###
###
###
###
###
###
###
###
###
###
0.785769
0.56081
0.3322
0.178051
0.096176

###
###
###
###
###
###
###
###
###
###
###
###
###
###
###

Cte. Equilibrio (ka)


Corr. HR
Gibbs

0.080017
0.016106
0.004782
0.001848
0.000863
0.080017
0.016106
0.004782
0.001848
0.000863
0.080017
0.016106
0.004782
0.001848
0.000863
0.080017
0.016106
0.004782
0.001848
0.000863

###
###
###
###
###
###
###
###
###
###
###
###
###
###
###
###
###
###
###
###

%X
Corr. HR
Gibbs
4.82
0.95
1.03
0.14
0.31
0.03
0.12
0.01
0.06
0.00
50.72
20.37
21.62
4.05
8.19
1.02
3.42
0.34
1.64
0.14
70.38
41.52
43.13
11.86
21.46
3.28
10.20
1.12
5.17
0.47
78.58
54.58
56.08
20.31
33.22
6.25
17.81
2.20
9.62
0.93

You might also like