Combustion Equilibrium Calculations

a1

a2

a3

a4

CH4

7.918404

-11.41722

63.73457

-75.25691

C2H6

2.387968408

34.57751611

2.497260449

-18.36373457

C3H8

6.8008

28.71

62.349

-107.19

n-C4H10

-39.772

412.9

-991.74

1325

n-C5H12

-2.857971878

128.8347906

-90.84176048

48.23747357

N2

7.709928

-5.503897

13.12136

-11.67955

O2

7.361141

-5.369589

20.54179

-25.86526

CO2

4.324933

20.80895

-22.9459

16.84483

H2O

7.98886

-1.506271

6.661376

-4.65597

CO

7.812249

-6.668293

17.28296

-17.28709

NO

8.462334

-10.40669

27.54876

-30.28119

H2

6.183042

4.710657

-10.92135

12.54086

OH

7.6151

-1.936

0.877

2.6153

4.968

5.974134

-4.241883

7.931254

-7.94423

Ar

4.9681

4.826714

20.13927

-22.13612

15.85518

T initial (K)

298.15

0.29815

here we account

T final (K)

1398.2276239704

1.398227624

for units in To and Tfinal

cal to kcal

0.001

N2O

hi0 (cal/mol)

following Prothero (1969)

si0 (cal/mol-K)

Gi0 (cal/mol)

hi0 (J/mol)

CH4

-1291.5186476577

65.4131026519

-92753.9257452035

-5407.3302740132

C2H6

8056.0102168064

90.092023139

-117913.145235508

33728.9035757248

C3H8

15378.6826804305

114.9650087892

-145368.568398632

64387.4686464264

n-C4H10

22275.9065004987

140.0905124934

-173602.517923993

93264.7653362879

n-C5H12

29625.7668508554

164.4085004996

-200254.740163172

124037.160651162

N2

8334.9399238197

57.2008715176

-71644.8987472813

34896.7264730485

O2

8819.5987386839

61.0439092737

-76533.6814829792

36925.8959991215

CO2

-80718.4938188358

68.8365807131

-176967.702511538

-337952.189920702

H2O

-47433.3813619524

59.0803113414

-130041.104712293

-198594.081086223

CO

-17985.1581580725

58.7586334544

-100143.102600822

-75300.2601762181

NO

30208.7947495652

62.1642770884

-56711.0146995227

126478.18185748

H2

7888.8593563422

42.1760145499

-51082.8092563454

33029.0763531335

OH

17441.3837998074

55.0173154601

-59485.3464732321

73023.5856930338

57565.1856358849

35.0693684271

8530.2259458776

241013.919220323

65098.3894323778

46.2920317447

371.591877162

272553.936875479

Ar

5465.2956436473

44.6605229635

-56980.2812649256

22882.0998008226

N2O

33140.5786597774

70.6482291505

-65641.7269230674

138752.974732756

ln KR = -viGi0/RT

KR

Reaction

CO2=CO+.5O2

-13.8782926549

9.391480946082E-007

R2

N2+O2=2NO

-12.5101041789

3.689187997908E-006

R3

H2O=H2+.5O2

-14.6462846714

4.357118653445E-007

R4

H2O=.5H2+OH

-16.2022479144

9.192912709577E-008

R5

H2=2H

-24.527154613

2.228394586673E-011

R6

O2=2O

-27.8146597294

8.322365085688E-013

R7

-15.9343334121

1.201730064457E-007

R8

N2+0.5O2=N2O

From: Above --- Combustion Equilibrium.x

T initial (K)
T final (K)

From: Combustion SI Units.xls

in (g-mol)

yi

CH4

N Total In

1446.910344

C2H6

CH4 In

23.46695211

0.016218664

C3H8

N2 In

1111.566945

0.768234846

n-C4H10

O2 In

298.2113906

0.20610219

n-C5H12

Ar In

13.66505656

0.009444301

N2
O2

23.46695271

CO2
H2O

Hin using the known

CO

inlet temperature

NO

and known h values here

H2

0
i

Hin =
7435243.07802535

OH
cal/s

H
O
Ar

a5

a6

Hf0(cal/mol)

a7

43.29269

-12.56732

1.469695

-17895

10.38081242

-2.320482071

0.1714010338

-20033.4608

69.802

-21.101

2.4476

-24891

-926.75

317.38

-42.031

-30183

-21.97105629

6.792072625

-0.9221203575

-35076.48184

5.233997

-1.173185

0.103883

15.94566

-4.85889

0.5861501

-7.935665

2.121672

-0.2408713

-94054

1.696464

-0.3706212

0.03992444

-57798

8.860125

-2.314819

0.2447785

-26417

17.18511

-4.95726

0.5755281

21580

-7.016263

1.923395

-0.2084091

-2.6909

0.97789

-0.12695

9432

52100

4.403357

-1.271341

0.1491408

59559

-7.265313

1.897833

-0.2117446

19610

cal to joules

si0 (J/mol-K)

4.1868

Gi0 (J/mol)

273.8715781831

-388342.136310018

377.1972824783

-493678.756472023

481.3354987986

-608629.122171393

586.5309577075

-726839.022044172

688.3455098915

-838426.546115168

239.4886088699

-299962.862075117

255.5786393472

-320431.217632937

288.2049961295

-740928.376875307

247.3574475242

-544456.09720943

246.0106465471

-419279.14196912

260.2693953135

-237437.676343962

176.5825377176

-213873.505794467

230.3464963685

-249053.248614128

146.8284317307

35714.3499902002

193.8154785089

1555.780871302

186.9846775437

-238565.04159999

295.7900058074

-274828.782281499

--- Combustion Equilibrium.xls

Tin Comb
298.15
1023.489

From: Combustion SI Units.xls

hi0 (cal/mol)
-8361.441035

Out Estimate

-3947.425979

out (g-mol)

-1641.972637

CH4 Out

58.30174412

N2 Out

1111.566945

2299.425646

O2 Out

251.2774864

5312.61292

Ar Out

13.66505656

5623.16849

CO2 Out

23.46695211

-85765.7591

H2O

46.93390421

-51355.63511

N Total Out (Estimate)

1446.910344

-21047.13847

Hout from program

27084.273

above. Here we will vary T

5112.248866

until Hin = Hout

14608.26757

Hout =

55703.48415

7435243.07804326

63228.45629
3603.556686

Here use Goal Seek to

vary T (B:23) in program

HR1 = (Hout - Hin) =

1.7904676496983E-005

Hf0(J/mol)

Sf0(cal/mol-K)
44.49

-74922.786

CH4

54.9713

-83876.09367744

C2H6

64.355

-104213.6388

C3H8

74.045

-126370.1844

n-C4H10

83.1739

-146858.214167712

n-C5H12

45.77

N2

49.004

O2

51.072

-393785.2872

CO2

45.106

-241988.6664

H2O

47.214

-110602.6956

CO

50.347

90351.144

NO

31.208

H2

43.88

39489.8976

OH

27.392

218132.28

38.468

249361.6212

36.983

Ar

52.546

82103.148

N2O

yi
0
0.768234846
0.173664863
0.009444301
0.016218664
0.032437327