Turbine Combustion Kinetics PSR-1; CVODE starts at line 100 on EXCEL Sheet

a1

a2

a3

a4

N2

7.709928

-5.503897

13.12136

-11.67955

O2

7.361141

-5.369589

20.54179

-25.86526

NO

8.462334

-10.40669

27.54876

-30.28119

5.974134

-4.241883

7.931254

-7.94423

4.966526

0.01150479

-0.03333487

0.04616989

CH4

7.918404

-11.41722

63.73457

-75.25691

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

H2

6.183042

4.710657

-10.92135

12.54086

Only Change B16!!!

T initial (K)

298.15

0.29815

here we account

T final (K)

1613

1.613

for units in To and Tfinal

cal to kcal

0.001

hi0 (cal/mol)

following Prothero (1969)

si0 (cal/mol-K)

Gi0 (cal/mol)

hi0 (J/mol)

N2

10124.5030697078

58.3912249961

-84060.5428490479

42389.2694522528

O2

10696.3300511779

62.2922821652

-89781.1210813678

44783.3946582718

NO

32045.3268877428

63.3859294566

-70196.1773257206

134167.374613601

66168.2806191829

47.0038461117

-9648.9231589114

277033.357296395

119497.167338958

45.0012460087

46910.1575269609

500310.740214749

CH4

3153.6689208075

68.3686756348

-107125.004878103

13203.7810376368

CO2

-77720.6331745369

70.8306258738

-191970.432708996

-325400.746975151

H2O

-45018.8192703685

60.6858753054

-142905.136137966

-188484.792521179

CO

-16176.9894935893

59.9613856839

-112894.704601701

-67729.8196117597

H2

9546.6780348031

43.2785900223

-60261.6876711155

39970.0315961134

Reaction

ln KR = -vi Gi0/RT

KR

Reaction

NO+N=O+N2

21.9727816078

3488653240.77701

R1

2.70E+13

N+O2=NO+O

11.5362805945

102362.999629478

R2

9.00E+09

O+O+M=O2+M

21.9914486829

3.5544E+09

R3

1.20E+17

CH4+H2O=CO+3H2

13.6190965388

8.2167E+05

R4

3.00E+08

2CH4+O2=2CO+4H2

50.7967096263

1.1501E+22

R5

4.40E+11

2H2+O2=2H2O

23.5585165486

1.7035E+10

R6

6.80E+15

CO+H2O=CO2+H2

-1.1131625122

3.2852E-01

R7

2.75E+09

Temperature Out (K)

see (row 16, col 2)

Copied

Pressure Out (atm)

10

Solution from the

Residence Time (sec)

1.00E-03

CVODE Code

Outlet Conditions

see line 135 below

Solution from CVODE

N_out

[g-moles/cm ]

yi

Weight fraction Out

Molar Flow Out

1.1143754116865E-005

0.147497

O2

0.1658740457

357.6936312797

5.7914926497505E-005

0.766554

N2

0.7546916702

1858.9606470983

3.2312443088154E-011

4.27683E-07

NO

0.000000451

0.0010371689

1.6580347814139E-010

2.19455E-06

0.000001234

0.005321981

3.1556704710244E-018

4.17680E-14

2.0560832607E-014 1.012911105239E-010

5.68E-13

7.51754E-09

CH4

4.2386029702E-009 1.823067734032E-005

4.31E-06

0.057069

H2O

0.0361327552

138.3964907954

1.3808486280958E-007

0.001828

CO

0.0017992062

4.4322654184

1.7263622739914E-008

0.000228

H2

1.6189102154E-005

0.5541299496

2.0263813403312E-006

0.026821

CO2

0.0414844443

65.0430449541

sum yi / wi

2425.0865868762

from CVODE

2425.0865868762

MW_Mixout
CVODE MW_out

28.4537304249
28.45373042

R=

82.05746

cm3-atm/gmol-K

M (molar density) =

7.5552277907684E-005

mol/cm3

Volume =

32098.13

cm3

MW_O2

31.9988

g/mol

MW_N2

28.0134

Energy Balance AFTER

MW_NO

30.0061

Material Balance is Solved

MW_O

15.9994

Q_Feed (cal/s)

MW_N

14.0067

Q_Out (cal/s)

MW_CH4

16.04303

Qadded (cal/s)

MW_H2O

18.01534

MW_CO

28.01055

MW_H2

2.01594

MW_CO2

44.00995

g/mol

(Based on outlet)

Inlet Conditions
Set Feed Stream

Fuel + Air (21% O2; 79%N2)

Tin (K)

1295.6556

Pin (Atm)

10

Set mole fraction in

Find concentra

Find mass fraction in

y_O2in

0.148299

w_O2in

0.166931783

y_N2in

0.765837

w_N2in

0.754691671

y_NOin

4.25516E-07

w_NOin

4.4915165471E-007

y_Oin

2.19306E-06

w_Oin

1.2343009212E-006

y_Nin

7.54973E-12

w_Nin

3.7199265872E-012

y_CH4in

2.18521E-06

w_CH4in

1.2332350454E-006

y_H2Oin

0.056531

w_H2Oin

0.0358258159

y_CO in

0.003217

w_CO in

0.0031694861

y_H2in

0.000708

w_H2in

5.0227142463E-005

y_CO2in

0.025403

w_CO2in

0.0393281001

sum yi

1.000000

sum

28.427117
MW_Mixin
___________________________________
Residence Time Set Above, see (row 44,col 2)

Initial Guess
from PSR-1

Mass Flow (g/s)

69002.76

yO2

yN2

yNO

0.1482989784

0.7658373687

yO

4.2551636853E-007 2.193058294845E-006

CVODE
NEQ
NOUT

10
15

RTOL

1.00E-06

T0

T1
TMULT

0.0000001
10

initial y components

Y1
Y2
Y3
Y4
Y5
Y6
Y7

/* number of equations */
/* number of output times */
/* scalar relative tolerance
/* initial time
/* first output time
/* output time factor

vector absolute tolerance components

1.120432563E-005
ATOL1
1.00E-18
5.786075771E-005
ATOL2
1.00E-18
3.214873093E-011
ATOL3
1.00E-18
1.656905498E-010
ATOL4
1.00E-18
5.703992219E-016
ATOL5
1.00E-18
1.650972519E-010
ATOL6
1.00E-18
0.000004271
ATOL7
1.00E-18

*/
*/
*/
*/

y components [g-mol/cm3]

[O2]
[N2]
[NO]
[O]
[N]
[CH4]
[H2O]

Y8
Y9
Y10

0.000000243
5.351077622E-008
1.919254084E-006

Combustion Results PSR-1

1.00E-07
1.00E-06
1.00E-05
1.00E-04
1.00E-03
1.00E-02
0.1
1
10
100
1000

[O2]

[N2]

[NO]

[O]

1.12E-05
1.12E-05
1.12E-05
1.12E-05
1.11E-05
1.11E-05
1.11E-05
1.1143754116865E-005
1.1143754116865E-005
1.1143754116865E-005
1.1143754116865E-005

5.79E-05
5.79E-05
5.79E-05
5.79E-05
5.79E-05
5.79E-05
5.79E-05
5.79149264975048E-005
5.79149264975049E-005
5.79149264975049E-005
5.79149264975049E-005

3.21E-11
3.21E-11
3.22E-11
3.22E-11
3.22E-11
3.23E-11
3.23124430827505E-011
3.23124430881534E-011
3.23124430881536E-011
3.23124430881536E-011
3.23124430881536E-011

1.65691046684065E-010
1.65691076793328E-010
1.65690770408386E-010
1.6569038687366E-010
1.65731911404031E-010
1.65803466548512E-010
1.65803478152459E-010
1.65803478141391E-010
1.65803478141391E-010
1.65803478141391E-010
1.65803478141391E-010

10000
100000
1000000
10000000

ATOL8
ATOL9
ATOL10

1.00E-18
1.00E-18
1.00E-18

[CO]
[H2]
[CO2]

1.11437541169E-005 5.791492649750E-005 3.231244308815E-011 1.65803478141391E-010

1.1144E-05
5.7915E-05
3.2312E-11
1.1143754116865E-005 5.79149264975049E-005 3.23124430881536E-011
1.1143754116865E-005 5.79149264975049E-005 3.23124430881536E-011

1.6580E-10
1.65803478141391E-010
1.65803478141391E-010

EXCEL Sheet
a5

a6

Hf0(cal/mol)

a7

Sf0(cal/mol-K)

5.233997

-1.173185

0.103883

45.77

15.94566

-4.85889

0.5861501

49.004

17.18511

-4.95726

0.5755281

21580

50.347

4.403357

-1.271341

0.1491408

59559

38.468

-0.03242073

0.01094605

-0.001373727

112965

36.614

43.29269

-12.56732

1.469695

-17895

44.49

-7.935665

2.121672

-0.2408713

-94054

51.072

1.696464

-0.3706212

0.03992444

-57798

45.106

8.860125

-2.314819

0.2447785

-26417

47.214

-7.016263

1.923395

-0.2084091

31.208

cal to joules

si0 (J/mol-K)

4.1868

Gi0 (J/mol)

244.4723808138 -351944.68080039
260.8053269695 -375895.59774347
265.3842094488 -293897.35522733
196.7957029003 -40398.1114817303
188.4112167891

R = 8.31J/mole-K

196403.44753388

286.2459711477 -448510.97042364
296.5536644085 -803741.80766603
254.0796227286 -598315.22398244
251.0463295813

-472667.5492264

181.1988007052 -252303.63394143

R_gas = 82.05746 cm3-atm/gmol-K

cal/gmol

cm3/gmol-s

Here P0 = 1 atm

cm3/gmol-s

Ea

kfor = ATbexp(-Ea/RT)

KC = KR(P0/RT)c+d-a-b

krev = kfor/KC

355

24169334361054.2

3488653240.77701

6.927984E+03

6,500

1910687226702

102362.999629478

1.866580E+07

-1

74395536267823.9

470454090674297

0.1581355923

30,000

67248016982.0372

4.69022417776884E-005

1433791103222430

30,000

159090875374971000

4959905.22771815

32075386135.586

20,000

21396181600378400

2254686559763750

9.4896479104

0.5

20,000

215448201.338813

0.3285183732

655817813.998288

N_in

Weight fraction
wO2

Weight fraction IN

Molar Flow In

0.166931783

359.974553948

wN2

0.754691671

1858.9606492336

wNO

4.4915165E-007

0.0010328801

wO

1.2343009E-006

0.0053233353

wN

3.7199266E-012 1.83258870049E-008

wCH4

1.2332350E-006

0.0053042737

wH2O

0.0358258159

137.2208449838

wCO

0.0031694861

7.8078899227

wH2

5.0227142E-005

1.7192036751

wCO2

0.0393281001

61.6621344067

2427.3569366774

from CVODE

2427.3569366774

mol/s

h_Feed

167.9936496018

save h_feed value

71.3790868655

Tin = 650 K
Tout = B16
4925354.0
11295403.5

6370049.5
h_feed determined by
setting T
Cell B16 = 650 K

cal/g at 1295.6556 K

mol/s

[g-moles/cm3]
Find concentrations in

Based on inlet

[O2]

1.3948597E-005

conditions

[N2]

7.2032570E-005

[NO]

4.0022907E-011

[O]

2.0627307E-010

[N]

7.1010687E-016

[CH4]

2.0553445E-010

[H2O]

5.3171486E-006

[CO]

3.0254668E-007

[H2]

6.6617149E-008

[CO2]

2.3893362E-006

yN

yCH4

7.5497290E-012 2.1852055E-006

yH2O

yCO

yH2

0.0565309712

0.0032166221

0.0007082616

[N]
6.93926075495E-017
3.13408147313E-018
3.13512190067E-018
3.14018730363E-018
3.15186547208E-018
3.15567024950E-018
3.15567047084E-018
3.15567047102E-018
3.15567047102E-018
3.15567047102E-018
3.15567047102E-018

[CH4]

[H2O]

1.60413850680E-010 4.2711603417264E-006
1.23832078097E-010 4.2721905773308E-006
9.73770772005E-012 4.28058241218702E-006
5.68973440395E-013 4.30147881500891E-006
5.68319145881E-013 4.30849915178496E-006
5.67967067312E-013 4.31166842014286E-006
5.67967019511E-013 4.31166878364238E-006
5.67967019535E-013 4.3116687835417E-006
5.67967019535E-013 4.31166878354173E-006
5.67967019535E-013 4.31166878354173E-006

[CO]
0.000000243
2.42907548366956E-007
2.41566162445334E-007
2.26307075892165E-007
1.5449830092315E-007
1.38084875836387E-007
1.38084865449571E-007
1.38084862809619E-007
1.38084862809582E-007
1.38084862809582E-007

[H2]
5.340344498245E-008
5.24463896535587E-008
4.42843181724936E-008
2.34880912357343E-008
1.81433401122077E-008
1.72636255849651E-008
1.72636228948062E-008
1.72636227399354E-008
1.72636227399144E-008
1.72636227399143E-008

5.679670195E-013 4.3116687835417E-006 1.3808486280958E-007 1.726362273991E-008

3.155670471E-018 5.679670195E-013
4.31E-06
1.3808486280958E-007 1.726362273991E-008
5.679670195E-013
4.31E-06
1.3808486280958E-007 1.726362273991E-008
3.1557E-18
4.31E-06
1.3808486280958E-007 1.72636227399143E-008
3.15567047102E-018
5.68E-13
4.31E-06
1.3808486280958E-007 1.72636227399143E-008
3.15567047102E-018
5.68E-13

Hf0(J/mol)
0

N2

O2

90351.144

NO

249361.6212

472961.862

8026103815.73104

CH4

-18472529854.3515

CO2

-11351726460.5632

H2O

-5188389873.50251

CO

H2

Reaction
R1
R2
R3
R4
R5

R6
R7

yCO2

sum yi

0.0254029943

[CO2]
1.9192697E-006
1.919410935E-006
1.920867203E-006
1.936176377E-006
2.008822945E-006
2.026381147E-006
2.026381338E-006
2.026381340E-006
2.026381340E-006
2.026381340E-006

2.0263813E-006
2.0263813E-006
2.0263813E-006
2.026381340E-006
2.026381340E-006

answer

5.00E-007 0.068581226
1.03E-009 0.015527921
Page 13

answer
0.0000001 0.231461637
1.25E-008 0.000685812
0.000000001 4.2863E-005
1.95E-008

0.000728676

Page 14