Turbine Combustion Kinetics PFR-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!!!

298.15

0.29815

here we account

T final (K)

1621.777343825

1.6217773438

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

10198.3070629653

58.4368566703

-84573.2631292185

42698.2720112231

O2

10773.6581094299

62.3400927054

-90328.0918521576

45107.1517725611

NO

32120.9271078512

63.432671708

-70752.7427264287

134483.897615152

66211.996298958

47.0308747338

-10061.610804531

277216.386104477

119540.772970396

45.0282065898

46515.0476900462

500493.308272454

CH4

3340.0941419982

68.4839389154

-107725.606406919

13984.3061537181

CO2

-77596.9418989675

70.9071019515

-192592.473360149

-324882.876342597

H2O

-44917.872343635

60.7482889356

-143438.071015456

-188062.147928331

CO

-16102.4761896849

60.0074559131

-113421.208650119

-67417.8473109729

H2

9615.4634102584

43.3211187661

-60641.7455136919

40258.02220607

Reaction

ln KR = -vi Gi0/RT

KR

Reaction

NO+N=O+N2

21.845709761

3072353634.47468

R1

2.70E+13

N+O2=NO+O

11.482276391

96981.5847025206

R2

9.00E+09

O+O+M=O2+M

21.7860323831

2.8944E+09

R3

1.20E+17

CH4+H2O=CO+3H2

13.7108323975

9.0061E+05

R4

3.00E+08

2CH4+O2=2CO+4H2

50.7778239516

1.1286E+22

R5

4.40E+11

2H2+O2=2H2O

23.3561591567

1.3914E+10

R6

6.80E+15

CO+H2O=CO2+H2

-1.1249318107

3.2467E-01

R7

2.75E+09

Temperature Out (K)

see (row 16, col 2)

Copied

Pressure Out (atm)

10

Solution from the

Outlet Conditions

Solution from CVODE

[g-moles/cm ]

yi

Weight fraction Out

Molar Flow Out

1.1046106208764E-005

0.147000

O2

0.1652189872

356.2810517333

5.7635051363206E-005

0.767001

N2

0.7546916692

1858.9606444391

3.2321187829688E-011

4.3013E-07

NO

4.5332942999E-007

0.0010424874

1.6499171080512E-010

2.1957E-06

1.2339082585E-006

0.0053216418

3.4893902721673E-018

4.6436E-14

2.2845592279E-014 1.125467755406E-010

2.3301229589421E-022

3.1009E-18

CH4

1.7473595726E-018 7.515577369889E-015

4.2984290984233E-006

0.05720

H2O

0.0361967251

138.6415096002

5.7424419028961E-008

0.00076

CO

0.0007518571

1.8521669102

9.5847850298928E-009

0.00013

H2

9.0318564805E-006

0.3091476061

2.0965825226976E-006

0.02790

CO2

0.0431300424

67.6231616929

sum yi / wi

2423.6740461111

from CVODE

2423.6740461111

MW_Mixout

28.470313533

CVODE MW_out

28.47031353

R=

82.05746

cm3-atm/gmol-K

M (molar density) =

7.5143375710052E-005

mol/cm3

Reactor Area (CSA)

962.10

cm2

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

Inlet Conditions
Set Feed Stream

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

Tin (K)

1613

Pin (Atm)

10

Set mole fraction in

N_in

Find mass fraction in

y_O2in

0.147497

w_O2in

0.1658740457

357.6936312797

y_N2in

0.766554

w_N2in

0.7546916702

1858.9606470983

y_NOin

4.27683E-07

w_NOin

0.000000451

0.0010371689

y_Oin

2.19455E-06

w_Oin

0.000001234

0.005321981

y_Nin

4.17680E-14

w_Nin

2.0560832607E-014 1.012911105239E-010

y_CH4in

7.51754E-09

w_CH4in

4.2386029702E-009 1.823067734032E-005

y_H2Oin

0.057069

w_H2Oin

0.0361327552

138.3964907954

y_CO in

0.001828

w_CO in

0.0017992062

4.4322654184

y_H2in

0.000228

w_H2in

1.6189102154E-005

0.5541299496

y_CO2in

0.026821

w_CO2in

0.0414844443

65.0430449541

sum yi

1.000000

2425.0865868762

sum

28.453730
MW_Mixin
___________________________________
Residence Time Set Above, see (row 44,col 2)

Initial Guess
from PSR-1

Mass Flow (g/s)

yO2

yN2

yNO

0.1474972618

0.7665543396

yO

4.2768324110E-007 2.194553000030E-006

CVODE
NEQ
NOUT

10
19

RTOL

1.00E-08

T0

T1
TMULT

3.5E-009
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

*/
*/
*/
*/

N_in (moles/sec) and T_out

O2
N2
NO
O
N
CH4
H2O

Y8
Y9
Y10

4.4322654184
0.5541299496
65.0430449541

ATOL8
ATOL9
ATOL10

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

CO
H2
CO2

PFR z / N_out (mol/s)

O2

N2

NO

3.50E-09
3.50E-08
3.50E-07
3.50E-06
3.50E-05
3.50E-04
3.50E-03
0.035
0.35
1.8790544323
4.3729789468
7.6092965709
10.5152299855
14.2751111907
17.6643224411
22.2355108145
26.4247576298
32.0870658828
38.7652826164

357.69363128
357.69363128
357.69363126
357.69363104
357.69362889
357.69360735
357.69339199
357.69124313
357.67019934
357.57671623
357.44236862
357.28583976
357.15682482
357.00322671
356.87630821
356.72075422
356.59243561
356.43820451
356.28105173

1858.96064710
1858.96064710
1858.96064710
1858.96064710
1858.96064710
1858.96064710
1858.96064710
1858.96064710
1858.96064708
1858.96064698
1858.96064682
1858.96064660
1858.96064641
1858.96064616
1858.96064592
1858.96064561
1858.96064532
1858.96064492
1858.96064444

0.00103717
0.00103717
0.00103717
0.00103717
0.00103717
0.00103717
0.00103717
0.00103717
0.00103721
0.00103741
0.00103773
0.00103816
0.00103855
0.00103905
0.00103952
0.00104015
0.00104073
0.00104153
0.00104249

0.00532198
0.00532198
0.00532198
0.00532198
0.00532198
0.00532198
0.00532198
0.00532198
0.00532197
0.00532191
0.00532182
0.00532173
0.00532166
0.00532160
0.00532156
0.00532153
0.00532153
0.00532156
0.00532164

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)

244.6634315071 -354091.33806941
261.005500139 -378185.65496661
265.5799099069 -296227.583247011
196.9088663353 -42125.9521164104

R = 8.31J/mole-K

188.52409535 194749.201668685
286.7285554511 -451025.56890449
296.8738544504 -806346.16746427
254.3409361154 -600546.515727511
251.2392164169 -474871.91637632
181.3768600497 -253894.860116725

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

24183826054737

3072353634.47468

7.871433E+03

6,500

1942284731527.69

96981.5847025206

2.002736E+07

-1

73992894559111.2

385179305105281

0.1920998703

30,000

71514174984.6637

5.08534304815706E-005

1406280251055640

30,000

170104100836949000

4788514.96417011

35523351625.66

20,000

22251489538197400

1851656137358560

12.0170743851

0.5

20,000

223453548.120719

0.324674606

688238451.744204

N_in

Weight fraction
wO2

Weight fraction IN

Molar Flow In

0.1658740457

357.6936312797

wN2

0.7546916702

1858.9606470983

wNO

0.000000451

0.0010371689

wO

0.000001234

0.005321981

wN

2.0560833E-014 1.01291110524E-010

wCH4

4.2386030E-009 1.82306773403E-005

wH2O

0.0361327552

138.3964907954

wCO

0.0017992062

4.4322654184

wH2

1.6189102E-005

0.5541299496

wCO2

0.0414844443

65.0430449541

2425.0865868762

from CVODE

2425.0865868762

mol/s

Q_Feed

11482646.6244265

Tin = 1613 K
Tout = B16
11295403.501
11295403.501

0
Q_Feed (or Qin) is determined by
setting T
Cell B16 = 1613 K

cal/cm-s

mol/s

[g-moles/cm3]
Find concentrations in

Based on inlet

[O2]

1.1143754E-005

conditions

[N2]

5.7914926E-005

[NO]

3.2312443E-011

[O]

1.6580348E-010

[N]

3.1556705E-018

[CH4]

5.6796702E-013

[H2O]

4.3116688E-006

[CO]

1.3808486E-007

[H2]

1.7263623E-008

[CO2]

2.0263813E-006

Based on inlet
conditions

yN

yCH4

4.1768039E-014 7.5175367E-009

yH2O

yCO

yH2

0.0570686802

0.0018276731

0.000228499

CH4

H2O

CO

H2

1.01291108858E-010
1.01291093861E-010
1.01290943916E-010
1.01289446138E-010
1.01274631493E-010
1.01141765362E-010
1.00625126732E-010
1.00545824990E-010
1.00551505916E-010
1.01329805647E-010
1.02487276183E-010
1.03700665938E-010
1.05031E-10
1.06121E-10
1.07478E-10
1.08814E-10
1.09980E-10
1.11131645778E-010
1.12546775541E-010

1.82306767855E-005
1.82306717921E-005
1.82306218579E-005
1.82301225243E-005
1.82251299389E-005
1.81752792077E-005
1.76842100249E-005
1.34471690349E-005
0.000000869
1.50109182153E-012
6.48243198430E-014
5.09588136811E-014
4.20551E-14
3.31688E-14
2.68393E-14
2.02598E-14
1.56794E-14
1.11620721047E-014
7.51557736989E-015

138.39649080
138.39649080
138.39649081
138.39649092
138.39649203
138.39650313
138.39661407
138.39771553
138.40795158
138.44269804
138.47312710
138.49695857
138.51407726
138.53422698
138.55131782
138.57310990
138.59192436
138.61571249
138.64150960

4.43226542
4.43226541
4.43226538
4.43226506
4.43226188
4.43223000
4.43191121
4.42872343
4.39689709
4.24467927
4.00641343
3.71718760
3.47627680
3.18923082
2.95248512
2.66316984
2.42534768
2.14067440
1.85216691

0.55412995
0.55412995
0.55412994
0.55412983
0.55412873
0.55411773
0.55400777
0.55291478
0.54270389
0.50795916
0.47753011
0.45369863
0.43657994
0.41643022
0.39933939
0.37754730
0.35873284
0.33494471
0.30914761

Hf0(J/mol)
0

N2

O2

90351.144

NO

249361.6212

472961.862

8071102555.54581

CH4

-18316941413.7465

CO2

-11256114358.0467

H2O

-5144689660.48166

CO

H2

Reaction
R1
R2
R3
R4
R5

R6
R7

yCO2

sum yi

0.0268209165

CO2
65.04304495
65.04304496
65.04304499
65.04304531
65.04304850
65.04308043
65.04339971
65.04659173
65.07843064
65.23064933
65.46891517
65.75814100
65.99905180
66.28609778
66.52284348
66.81215876
67.04998093
67.33465421
67.62316169

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