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gri30-prager with coefficient correction

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ignis 2018-04-10 03:35:38 +09:00
parent 651a9ab833
commit 368dd18129
4 changed files with 182 additions and 179 deletions
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107
constant/prager/grimech30.cti
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@ -935,9 +935,9 @@ species(name=u'C2H3O+',
5.39474560E-10, -3.24523680E-14, 7.69018650E+04,
-1.67575580E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.162,
well_depth=224.7,
rot_relax=1.0))
diam=3.97,
well_depth=436.0,
rot_relax=2.0))
species(name=u'CH5O+',
atoms='H:5 C:1 E:-1 O:1',
@ -2174,85 +2174,86 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
# Reaction 326
reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0])
reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.243])
# Reaction 327
reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
# Reaction 328
reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0])
reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0])
# HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
# Reaction 329
reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0])
reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0])
# Reaction 330
reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0])
reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0])
# Reaction 331
reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0])
reaction('H3O+ + E- <=> H2 + OH', [1.253000e+19, -0.5, 0.0])
# Reaction 332
reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
# Reaction 333
reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0])
reaction('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0])
# Reaction 334
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0])
reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0])
# Reaction 335
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0])
reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0])
# Reaction 336
reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0])
reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0])
# Reaction 337
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0])
reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0])
# Reaction 338
reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0])
reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+17, -0.05, 0.0])
# Reaction 339
reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
# Reaction 340
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0])
reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0])
# Reaction 341
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0])
reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0])
# Reaction 342
reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0])
reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0])
# Reaction 343
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652])
reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935])
# Reaction 344
reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0])
reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0])
# Reaction 345
reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0])
reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0])
# Reaction 346
reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0])
reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0])
# Reaction 347
reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0])
reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0])
# Reaction 348
reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0])
reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0])
# Reaction 349
reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0])
reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0])
# Reaction 350
reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0])
reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0])
# Reaction 351
reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0])
reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0])
# Reaction 352
reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0])
reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0])
# Reaction 353
reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
@ -2261,58 +2262,58 @@ reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
# Reaction 355
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0])
reaction('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0])
# Reaction 356
reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16])
reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.402])
# Reaction 357
reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 358
reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0])
reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0])
# Reaction 359
reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0])
reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0])
# Reaction 360
reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0])
reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0])
# Reaction 361
reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0])
reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0])
# Reaction 362
reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0])
reaction('O- + CH2O <=> CHO2- + H', [1.307000e+15, 0.0, 0.0])
# Reaction 363
reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
# Reaction 364
reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 365
reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0])
reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0])
# Reaction 366
reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 367
reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0])
reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0])
# Reaction 368
reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0])
reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0])
# Reaction 369
reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0])
reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0])
# Reaction 370
reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0])
reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0])
# Reaction 371
reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0])
reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0])
# Reaction 372
reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0])
reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0])
# Reaction 373
reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
@ -2342,32 +2343,32 @@ reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
# Reaction 382
reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0])
reaction('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0])
# Reaction 383
reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0])
reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4])
# Reaction 384
reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0])
reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0])
# Reaction 385
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52])
reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1013])
# Reaction 386
three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0],
three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+17, 0.0, 0.0],
efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4')
# Reaction 387
reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
# Reaction 388
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0])
reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0])
# Reaction 389
reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0])
reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0])
# Reaction 390
reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0])
reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0])
# Reaction 391
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0])
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0])

134
constant/prager/grimech30.dat
View file

@ -16,6 +16,7 @@ HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO
CHO3-
!C2H5OH
END
!THERMO
! Insert GRI-Mech thermodynamics here or use in default file
@ -448,71 +449,72 @@ OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3
HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00
H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00
C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652
O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00
O2- + H <=> HO2 + E- 7.23E14 0.00 0.00
O2- + OH <=> OH- + O2 6.02E13 0.00 0.00
O2- + H <=> OH- + O 1.08E15 0.00 0.00
OH- + O <=> HO2 + E- 1.20E14 0.00 0.00
OH- + H <=> H2O + E- 1.08E15 0.00 0.00
OH- + C <=> HCO + E- 3.00E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16
O- + C <=> CO + E- 3.01E14 0.00 0.00
O- + H2 <=> OH- + H 1.99E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00
O- + H2O <=> OH- + OH 8.43E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00
O- + H <=> OH + E- 3.01E14 0.00 0.00
O- + H2 <=> H2O + E- 4.22E14 0.00 0.00
O- + CH <=> HCO + E- 3.01E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00
O- + CO <=> CO2 + E- 3.91E14 0.00 0.00
O- + O <=> O2 + E- 8.43E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00
O2- + O <=> O- + O2 1.99E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3
O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52
E- + OH + M <=> OH- + M 1.09E17 0.00 0.00
CH + O <=> HCO+ + E- 2.512E11 0.00 1701.243
HCO+ + E- <=> CO + H 7.400E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.506E15 0.00 0.00
!HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
H3O+ + E- <=> H2O + H 2.291E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.949E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.253E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.000E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.022E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.259E15 -0.048 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.763E14 -0.006 0.00
C2H3O+ + E- <=> CH2CO + H 2.291E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.204E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.403E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.000E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.710E14 -0.056 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.506E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.403E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.486E15 -0.077 -82.935
O2- + H2 <=> H2O2 + E- 6.022E14 0.00 0.00
O2- + H <=> HO2 + E- 7.226E14 0.00 0.00
O2- + OH <=> OH- + O2 6.022E13 0.00 0.00
O2- + H <=> OH- + O 1.084E15 0.00 0.00
OH- + O <=> HO2 + E- 1.204E14 0.00 0.00
OH- + H <=> H2O + E- 1.084E15 0.00 0.00
OH- + C <=> HCO + E- 3.001E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.001E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.022E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.020E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.600E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.159E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.959E15 -0.14 -105.402
O- + C <=> CO + E- 3.011E14 0.00 0.00
O- + H2 <=> OH- + H 1.987E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.022E13 0.00 0.00
O- + H2O <=> OH- + OH 8.431E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.601E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.307E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.130E15 -0.50 0.00
O- + H <=> OH + E- 3.011E14 0.00 0.00
O- + H2 <=> H2O + E- 4.215E14 0.00 0.00
O- + CH <=> HCO + E- 3.011E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.011E14 0.00 0.00
O- + CO <=> CO2 + E- 3.914E14 0.00 0.00
O- + O <=> O2 + E- 8.431E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.226E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.613E11 0.00 0.00
O2- + O <=> O- + O2 1.987E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.090E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.000E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.000E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.090E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.000E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.000E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.000E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.000E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.000E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.627E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.523E21 -1.00 1192.4
O2 + E- + H2O <=> O2- + H2O 5.077E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.590E21 -2.00 139.1013
E- + OH + M <=> OH- + M 1.088E17 0.00 0.00
H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/
OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00
E- + O + O <=> O- + O 3.02E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00
OH- + CO2 + O2 <=> CHO3- + O2 2.760E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.104E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.627E16 0.00 0.00
E- + O + O <=> O- + O 3.021E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.123E20 0.00 0.00
END

114
constant/prager/grimech30.foam
View file

@ -6084,9 +6084,9 @@ reactions
{
type reversibleArrheniusReaction;
reaction "CH + O = HCO+ + E-";
A 2.51e+08;
A 2.512e+08;
beta 0;
Ta 855.425;
Ta 856.051;
}
un-named-reaction-326
{
@ -6100,7 +6100,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "HCO+ + H2O = H3O+ + CO";
A 1.51e+12;
A 1.506e+12;
beta 0;
Ta 0;
}
@ -6108,7 +6108,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "H3O+ + E- = H2O + H";
A 2.29e+15;
A 2.291e+15;
beta -0.5;
Ta 0;
}
@ -6116,7 +6116,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "H3O+ + E- = OH + H + H";
A 7.95e+18;
A 7.949e+18;
beta -1.37;
Ta 0;
}
@ -6124,7 +6124,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "H3O+ + E- = H2 + OH";
A 1.25e+16;
A 1.253e+16;
beta -0.5;
Ta 0;
}
@ -6140,7 +6140,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "H3O+ + C = HCO+ + H2";
A 6.02e+09;
A 6.022e+09;
beta 0;
Ta 0;
}
@ -6148,23 +6148,23 @@ reactions
{
type reversibleArrheniusReaction;
reaction "HCO+ + CH2CO = C2H3O+ + CO";
A 1.26e+12;
beta -0.05;
A 1.259e+12;
beta -0.048;
Ta 0;
}
un-named-reaction-334
{
type reversibleArrheniusReaction;
reaction "HCO+ + CH3 = C2H3O+ + H";
A 7.76e+11;
beta -0.01;
A 7.763e+11;
beta -0.006;
Ta 0;
}
un-named-reaction-335
{
type reversibleArrheniusReaction;
reaction "C2H3O+ + E- = CH2CO + H";
A 2.29e+15;
A 2.291e+15;
beta -0.5;
Ta 0;
}
@ -6172,7 +6172,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "H3O+ + CH2CO = C2H3O+ + H2O";
A 1.2e+12;
A 1.204e+12;
beta 0;
Ta 0;
}
@ -6180,7 +6180,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "C2H3O+ + E- = CO + CH3";
A 2.4e+14;
A 2.403e+14;
beta -0.05;
Ta 0;
}
@ -6197,14 +6197,14 @@ reactions
type reversibleArrheniusReaction;
reaction "HCO+ + CH3OH = CH5O+ + CO";
A 8.71e+11;
beta -0.06;
beta -0.056;
Ta 0;
}
un-named-reaction-340
{
type reversibleArrheniusReaction;
reaction "H3O+ + CH3OH = CH5O+ + H2O";
A 1.51e+12;
A 1.506e+12;
beta 0;
Ta 0;
}
@ -6212,7 +6212,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "CH5O+ + E- = CH3OH + H";
A 2.4e+14;
A 2.403e+14;
beta -0.05;
Ta 0;
}
@ -6220,15 +6220,15 @@ reactions
{
type reversibleArrheniusReaction;
reaction "CH5O+ + CH2CO = C2H3O+ + CH3OH";
A 1.49e+12;
beta -0.08;
Ta -42.093;
A 1.486e+12;
beta -0.077;
Ta -41.7322;
}
un-named-reaction-343
{
type reversibleArrheniusReaction;
reaction "O2- + H2 = H2O2 + E-";
A 6.02e+11;
A 6.022e+11;
beta 0;
Ta 0;
}
@ -6236,7 +6236,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2- + H = HO2 + E-";
A 7.23e+11;
A 7.226e+11;
beta 0;
Ta 0;
}
@ -6244,7 +6244,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2- + OH = OH- + O2";
A 6.02e+10;
A 6.022e+10;
beta 0;
Ta 0;
}
@ -6252,7 +6252,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2- + H = OH- + O";
A 1.08e+12;
A 1.084e+12;
beta 0;
Ta 0;
}
@ -6260,7 +6260,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + O = HO2 + E-";
A 1.2e+11;
A 1.204e+11;
beta 0;
Ta 0;
}
@ -6268,7 +6268,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + H = H2O + E-";
A 1.08e+12;
A 1.084e+12;
beta 0;
Ta 0;
}
@ -6276,7 +6276,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + C = HCO + E-";
A 3e+11;
A 3.001e+11;
beta 0;
Ta 0;
}
@ -6284,7 +6284,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + CH = CH2O + E-";
A 3e+11;
A 3.001e+11;
beta 0;
Ta 0;
}
@ -6292,7 +6292,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + CH3 = CH3OH + E-";
A 6.02e+11;
A 6.022e+11;
beta 0;
Ta 0;
}
@ -6316,7 +6316,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "CHO2- + H = CO2 + H2 + E-";
A 1.16e+11;
A 1.159e+11;
beta 0;
Ta 0;
}
@ -6324,15 +6324,15 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + HCO = CHO2- + H";
A 2.96e+12;
A 2.959e+12;
beta -0.14;
Ta -52.9156;
Ta -53.0374;
}
un-named-reaction-356
{
type reversibleArrheniusReaction;
reaction "O- + C = CO + E-";
A 3.01e+11;
A 3.011e+11;
beta 0;
Ta 0;
}
@ -6340,7 +6340,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + H2 = OH- + H";
A 1.99e+10;
A 1.987e+10;
beta 0;
Ta 0;
}
@ -6348,7 +6348,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CH4 = OH- + CH3";
A 6.02e+10;
A 6.022e+10;
beta 0;
Ta 0;
}
@ -6356,7 +6356,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + H2O = OH- + OH";
A 8.43e+11;
A 8.431e+11;
beta 0;
Ta 0;
}
@ -6364,7 +6364,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CH2O = OH- + HCO";
A 5.6e+11;
A 5.601e+11;
beta 0;
Ta 0;
}
@ -6372,7 +6372,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CH2O = CHO2- + H";
A 1.31e+12;
A 1.307e+12;
beta 0;
Ta 0;
}
@ -6388,7 +6388,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + H = OH + E-";
A 3.01e+11;
A 3.011e+11;
beta 0;
Ta 0;
}
@ -6396,7 +6396,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + H2 = H2O + E-";
A 4.22e+11;
A 4.215e+11;
beta 0;
Ta 0;
}
@ -6404,7 +6404,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CH = HCO + E-";
A 3.01e+11;
A 3.011e+11;
beta 0;
Ta 0;
}
@ -6412,7 +6412,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CH2 = CH2O + E-";
A 3.01e+11;
A 3.011e+11;
beta 0;
Ta 0;
}
@ -6420,7 +6420,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CO = CO2 + E-";
A 3.91e+11;
A 3.914e+11;
beta 0;
Ta 0;
}
@ -6428,7 +6428,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + O = O2 + E-";
A 8.43e+10;
A 8.431e+10;
beta 0;
Ta 0;
}
@ -6436,7 +6436,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + C2H2 = CH2CO + E-";
A 7.23e+11;
A 7.226e+11;
beta 0;
Ta 0;
}
@ -6444,7 +6444,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + H2O = H2O2 + E-";
A 3.61e+08;
A 3.613e+08;
beta 0;
Ta 0;
}
@ -6452,7 +6452,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2- + O = O- + O2";
A 1.99e+11;
A 1.987e+11;
beta 0;
Ta 0;
}
@ -6532,7 +6532,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2 + E- + O = O2- + O";
A 3.63e+10;
A 3.627e+10;
beta 0;
Ta 0;
}
@ -6540,15 +6540,15 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O2 + E- + O2 = O2- + O2";
A 1.52e+15;
A 1.523e+15;
beta -1;
Ta 600.307;
Ta 600.005;
}
un-named-reaction-383
{
type reversibleArrheniusReaction;
reaction "O2 + E- + H2O = O2- + H2O";
A 5.08e+12;
A 5.077e+12;
beta 0;
Ta 0;
}
@ -6558,13 +6558,13 @@ reactions
reaction "O2 + E- + N2 = O2- + N2";
A 3.59e+15;
beta -2;
Ta 69.7021;
Ta 69.9946;
}
un-named-reaction-385
{
type reversiblethirdBodyArrheniusReaction;
reaction "E- + OH = OH-";
A 1.09e+11;
A 1.088e+11;
beta 0;
Ta 0;
coeffs
@ -6650,7 +6650,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "OH- + CO2 + H2O = CHO3- + H2O";
A 1.1e+15;
A 1.104e+15;
beta 0;
Ta 0;
}
@ -6658,7 +6658,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "E- + O + O2 = O- + O2";
A 3.63e+10;
A 3.627e+10;
beta 0;
Ta 0;
}
@ -6666,7 +6666,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "E- + O + O = O- + O";
A 3.02e+11;
A 3.021e+11;
beta 0;
Ta 0;
}
@ -6674,7 +6674,7 @@ reactions
{
type reversibleArrheniusReaction;
reaction "O- + CO2 + O2 = CO3- + O2";
A 1.12e+14;
A 1.123e+14;
beta 0;
Ta 0;
}

6
constant/prager/thermo30.foam
View file

@ -229,10 +229,10 @@ CHO2-
thermodynamics
{
Tlow 298.15;
Thigh 5000;
Thigh 6000;
Tcommon 1000;
highCpCoeffs ( 5.97792 0.00324248 -1.46666e-06 2.91809e-10 -2.10705e-14 -58181.3 -7.12854 );
lowCpCoeffs ( -30.1937 0.254607 -0.000643485 6.92944e-07 -2.65872e-10 -53679.1 147.959 );
highCpCoeffs ( 4.64053 0.00514244 -1.93661e-06 3.22416e-10 -1.97123e-14 -58743.3 0.651022 );
lowCpCoeffs ( 3.48846 -0.000291891 2.01969e-05 -2.3791e-08 8.54664e-12 -57936.8 8.8731 );
}
transport
{