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CECR Research:

Skeletal Mechanisms for Methane-Air Flames including NOx Chemistry

Number Reaction Rate Coefficient
A T^n exp(-E/RT)
A
(mol,cm3,s)		 n
(T in K)		 E
(kJ/mol)
1f O2 + H -> OH + O 2.0000E+14 0.000 70.3
1b O + OH -> H + O2 1.1569E+13 0.000 0.62246
2f H2 + O -> OH + H 5.0600E+04 2.670 26.3
2b H + OH -> O + H2 2.2749E+04 2.670 18.523
3f H2 + OH -> H2O + H 1.0000E+08 1.600 13.8
3b H + H2O -> OH + H2 4.6517E+08 1.600 77.291
4f 2 OH -> H2O + O 1.5000E+09 1.140 0.42
4b O + H2O -> 2 OH 1.5520E+10 1.140 71.688
5f 2 H + M' -> H2 + M' 1.8000E+18 -1.000 0
5b H2 + M' -> 2 H + M' 5.8624E+18 -1.000 434.76
6f 2 O + M' -> O2 + M' 2.9000E+17 -1.000 0
6b O2 + M' -> 2 O + M' 7.3409E+18 -1.000 496.66
7f H + OH + M' -> H2O + M' 2.2000E+22 -2.000 0
7b H2O + M' -> OH + H + M' 3.3330E+23 -2.000 498.25
8f H + O2 + M' -> HO2 + M' 2.3000E+18 -0.800 0
8b HO2 + M' -> O2 + H + M' 3.2866E+18 -0.800 195.69
9 HO2 + H -> 2 OH 1.5000E+14 0.000 4.2
10 HO2 + H -> H2 + O2 2.5000E+13 0.000 2.9
11 HO2 + H -> H2O + O 3.0000E+13 0.000 7.2
12 HO2 + O -> OH + O2 1.8000E+13 0.000 -1.7
13 HO2 + OH -> H2O + O2 6.0000E+13 0.000 0
20f CO + OH -> CO2 + H 6.0000E+06 1.500 -3.1
20b H + CO2 -> OH + CO 1.7391E+09 1.500 98.679
21 CO + HO2 -> CO2 + OH 1.5000E+14 0.000 98.7
22 CO + O + M' -> CO2 + M' 7.1000E+13 0.000 -19
25 CH + O2 -> CHO + O 6.0000E+13 0.000 0
26 CH + CO2 -> CHO + CO 3.4000E+12 0.000 2.9
27f CH + H2O -> CH2OH 5.7000E+12 0.000 -3.2
27b CH2OH -> H2O + CH 4.4486E+14 0.000 362.88
28f CHO + M' -> CO + H + M' 7.1000E+14 0.000 70.3
28b H + CO + M' -> CHO + M' 9.2944E+14 0.000 8.034
35f 3-CH2 + H -> CH + H2 6.0000E+12 0.000 -7.5
35b H2 + CH -> H + 3-CH2 3.7629E+12 0.000 3.1627
38 2 3-CH2 -> C2H2 + 2 H 1.1000E+14 0.000 3.4
39 3-CH2 + CH3 -> C2H4 + H 4.2000E+13 0.000 0
40 3-CH2 + O2 -> CO + OH + H 1.3000E+13 0.000 6.2
41 3-CH2 + O2 -> CO2 + H2 1.2000E+13 0.000 6.2
42f 1-CH2 + M' -> 3-CH2 + M' 1.2000E+13 0.000 0
42b 3-CH2 + M' -> 1-CH2 + M' 4.8918E+12 0.000 37.485
43 1-CH2 + O2 -> CO + OH + H 3.1000E+13 0.000 0
44f 1-CH2 + H2 -> CH3 + H 7.2000E+13 0.000 0
44b H + CH3 -> H2 + 1-CH2 2.2455E+14 0.000 60.526
45 CH2O + M' -> CHO + H + M' 5.0000E+16 0.000 320
46 CH2O + H -> CHO + H2 2.3000E+10 1.050 13.7
48 CH2O + OH -> CHO + H2O 3.4000E+09 1.200 -1.9
53 CH3 + O -> CH2O + H 8.4300E+13 0.000 0
34f CH3 + H -> CH4 6.2570E+23 -1.800 0
high pressure limit 2.1080E+14 0.000 0
34b CH4 -> H + CH3 6.5613E+25 -1.800 439.05
high pressure limit 2.2105E+16 0.000 439.05
55 CH3 + OH -> CH3O + H 2.2600E+14 0.000 64.8
60 2 CH3 -> C2H4 + H2 1.0000E+16 0.000 134
36f 2 CH3 -> C2H6 1.2720E+41 -7.000 11.56
high pressure limit 1.8130E+13 0.000 0
36b C2H6 -> 2 CH3 5.0140E+44 -7.000 384.79
high pressure limit 7.1465E+16 0.000 373.23
62 CH3O + M' -> CH2O + H + M' 5.0000E+13 0.000 105
63 CH3O + H -> CH2O + H2 1.8000E+13 0.000 0
69 CH2OH + M' -> CH2O + H + M' 5.0000E+13 0.000 105
70 CH2OH + H -> CH2O + H2 3.0000E+13 0.000 0
71 CH2OH + O2 -> CH2O + HO2 1.0000E+13 0.000 30
84f CH4 + H -> H2 + CH3 1.3000E+04 3.000 33.6
84b CH3 + H2 -> H + CH4 4.0376E+02 3.000 29.312
86f CH4 + OH -> H2O + CH3 1.6000E+07 1.830 11.6
86b CH3 + H2O -> OH + CH4 2.3116E+06 1.830 70.803
90f CH3OH -> CH3 + OH 4.7900E+24 -2.500 400.1
90b OH + CH3 -> CH3OH 1.1525E+22 -2.500 15.391
91 CH3OH + H -> CH2OH + H2 4.0000E+13 0.000 25.5
93 CH3OH + OH -> CH2OH + H2O 1.0000E+13 0.000 7.1
97 CH3O + M0 -> CH2OH + M0 2.0000E+11 0.000 29.3
105f HCCO + H -> 3-CH2 + CO 1.5000E+14 0.000 0
105b CO + 3-CH2 -> H + HCCO 3.4831E+13 0.000 123.68
106 HCCO + O -> 2 CO + H 9.6000E+13 0.000 0
109 C2H2 + O2 -> HCCO + OH 2.0000E+08 1.500 126
111 C2H2 + O -> 3-CH2 + CO 1.7200E+04 2.800 2.1
112 C2H2 + O -> HCCO + H 1.7200E+04 2.800 2.1
51f C2H3 -> C2H2 + H 1.1870E+42 -7.500 190.4
high pressure limit 2.0000E+14 0.000 166.29
51b C2H2 + H -> C2H3 6.2450E+41 -7.500 27.5
high pressure limit 1.0530E+14 0.000 3.39
a125 C2H3 + O2 -> CH2O + CHO 5.4200E+12 0.000 0
129f C2H4 + M' -> C2H2 + H2 + M' 2.5000E+17 0.000 319.8
129b H2 + C2H2 + M' -> C2H4 + M' 6.9281E+15 0.000 144.59
131f C2H4 + H -> C2H3 + H2 1.7000E+15 0.000 62.9
131b H2 + C2H3 -> H + C2H4 6.2851E+13 0.000 47.539
134f C2H4 + OH -> C2H3 + H2O 6.5000E+13 0.000 24.9
134b H2O + C2H3 -> OH + C2H4 1.1178E+13 0.000 73.031
58f C2H5 -> C2H4 + H 1.0000E+16 0.000 126
high pressure limit 1.3000E+13 0.000 167
58b C2H4 + H -> C2H5 1.5950E+16 0.000 -27.39
high pressure limit 2.0730E+13 0.000 13.61
146 C2H5 + H -> 2 CH3 3.0000E+13 0.000 0
164 C2H6 + H -> C2H5 + H2 1.4000E+09 1.500 31.1
166 C2H6 + OH -> C2H5 + H2O 7.2000E+06 2.000 3.6
170f C2H6 + CH3 -> C2H5 + CH4 1.5000E-07 6.000 25.4
170b CH4 + C2H5 -> CH3 + C2H6 6.2497E-08 6.000 47.601
N1f NH3 + M6 -> NH2 + H + M6 2.2000E+16 0.000 391
N1b H + NH2 + M6 -> NH3 + M6 6.9751E+14 0.000 -62.309
N2f NH3 + H -> NH2 + H2 6.4000E+05 2.390 42.6
N2b H2 + NH2 -> H + NH3 6.6087E+04 2.390 24.052
N3f NH3 + O -> NH2 + OH 9.4000E+06 1.940 27.05
N3b OH + NH2 -> O + NH3 4.3638E+05 1.940 0.72547
N4f NH3 + OH -> NH2 + H2O 2.0400E+06 2.040 2.37
N4b H2O + NH2 -> OH + NH3 9.7988E+05 2.040 47.314
N6f NH2 + H -> NH + H2 4.0000E+13 0.000 15.28
N6b H2 + NH -> H + NH2 2.5160E+13 0.000 46.626
N7f NH2 + O -> HNO + H 9.9000E+14 -0.500 0
N7b H + HNO -> O + NH2 8.1810E+15 -0.500 120.91
N9f NH2 + OH -> NH + H2O 4.0000E+06 2.000 4.19
N9b H2O + NH -> OH + NH2 1.1704E+07 2.000 99.027
N101f H2NO + O -> NH2 + O2 7.5000E+13 0.000 0
N101b O2 + NH2 -> O + H2NO 4.8698E+13 0.000 125.85
N13 NH2 + NO -> N2 + H2O 2.0000E+20 -2.600 3.87
N14f NH2 + NO -> N2H + OH 9.3000E+11 0.000 0
N14b OH + N2H -> NO + NH2 5.2485E+11 0.000 2.4554
N16f NH + H -> N + H2 1.0000E+13 0.000 0
N16b H2 + N -> H + NH 4.3873E+13 0.000 121.97
N17f NH + O -> NO + H 9.2000E+13 0.000 0
N17b H + NO -> O + NH 6.2584E+14 0.000 317.11
N18f NH + OH -> HNO + H 4.0000E+13 0.000 0
N18b H + HNO -> OH + NH 1.1689E+15 0.000 97.34
N19f NH + OH -> N + H2O 5.0000E+11 0.500 8.37
N19b H2O + N -> OH + NH 1.0204E+13 0.500 193.83
N20f NH + O2 -> HNO + O 4.6000E+05 2.000 27.2
N20b O + HNO -> O2 + NH 7.7754E+05 2.000 54.862
N24xf NH + NO -> N2O + H 2.9400E+14 -0.400 0
N24xb H + N2O -> NO + NH 1.3847E+17 -0.400 164.43
N24y NH + NO -> N2O + H -2.2000E+13 -0.230 0
N25f NH + NO -> N2 + OH 2.2000E+13 -0.230 0
N25b OH + N2 -> NO + NH 1.7937E+14 -0.230 428.16
N27f HNO + M3 -> H + NO + M3 1.5000E+16 0.000 204
N27b NO + H + M3 -> HNO + M3 2.3848E+15 0.000 -3.217
N28f HNO + H -> NO + H2 4.4000E+11 0.720 2.72
N28b H2 + NO -> H + HNO 2.2783E+11 0.720 230.26
N30f HNO + OH -> NO + H2O 3.6000E+13 0.000 0
N30b H2O + NO -> OH + HNO 8.6711E+13 0.000 291.04
N102f H2NO + M6 -> HNO + H + M6 5.0000E+16 0.000 209
N102b H + HNO + M6 -> H2NO + M6 1.0598E+16 0.000 -40.905
N104f H2NO + H -> NH2 + OH 5.0000E+13 0.000 0
N104b OH + NH2 -> H + H2NO 1.8779E+12 0.000 56.171
N35f N + O2 -> NO + O 6.4000E+09 1.000 26.3
N35b O + NO -> O2 + N 1.2768E+09 1.000 159.54
N36f N + OH -> NO + H 3.8000E+13 0.000 0
N36b H + NO -> OH + N 1.3106E+14 0.000 202.92
N37f N + NO -> N2 + O 3.3000E+12 0.300 0
N37b O + N2 -> NO + N 1.3641E+13 0.300 313.97
N38f N2H -> N2 + H 1.0000E+08 0.000 0
N38b H + N2 -> N2H 2.7902E+08 0.000 22.29
N39f N2H + H -> N2 + H2 1.0000E+14 0.000 0
N39b H2 + N2 -> H + N2H 9.0873E+14 0.000 457.05
N40f N2H + O -> N2O + H 1.0000E+14 0.000 0
N40b H + N2O -> O + N2H 2.3601E+16 0.000 185.55
N41f N2H + OH -> N2 + H2O 5.0000E+13 0.000 0
N41b H2O + N2 -> OH + N2H 2.1136E+15 0.000 520.54
N45f N2O -> N2 + O 3.9800E+14 0.000 237
high pressure limit 1.6000E+12 0.000 262
N45b O + N2 -> N2O 4.7053E+12 0.000 73.745
high pressure limit 1.8916E+10 0.000 98.745
N46yf N2O + H -> N2 + OH 2.2300E+14 0.000 70.1
N46yb OH + N2 -> H + N2O 3.8603E+12 0.000 333.83
N47f N2O + O -> 2 NO 2.9000E+13 0.000 96.9
N47b 2 NO -> O + N2O 4.1885E+11 0.000 249.58
N84f NO2 + M8 -> NO + O + M8 1.0000E+16 0.000 276
N84b O + NO + M8 -> NO2 + M8 8.9046E+13 0.000 -27.73
N85f NO + HO2 -> NO2 + OH 2.1000E+12 0.000 -2.01
N85b OH + NO2 -> HO2 + NO 9.5464E+12 0.000 36.355
N87f NO2 + H -> NO + OH 3.5000E+14 0.000 6.28
N87b OH + NO -> H + NO2 4.5635E+12 0.000 129.53
N88f NO2 + O -> NO + O2 1.0000E+13 0.000 2.51
N88b O2 + NO -> O + NO2 2.2541E+12 0.000 195.44
N60f HNCO + M7 -> NH + CO + M7 1.1000E+16 0.000 360
N60b CO + NH + M7 -> HNCO + M7 5.4801E+13 0.000 -3.4982
N61f HNCO + H -> NH2 + CO 2.2000E+07 1.700 15.9
N61b CO + NH2 -> H + HNCO 5.6750E+05 1.700 55.818
N62f HNCO + O -> NCO + OH 2.2000E+06 2.110 47.9
N62b OH + NCO -> O + HNCO 2.9025E+05 2.110 -3.0166
N63f HNCO + O -> NH + CO2 9.6000E+07 1.410 35.7
N63b CO2 + NH -> O + HNCO 2.0298E+08 1.410 200.97
N65f HNCO + OH -> NCO + H2O 6.4000E+05 2.000 10.7
N65b H2O + NCO -> OH + HNCO 8.7365E+05 2.000 31.052
N70f NCO + M7 -> N + CO + M7 3.1000E+16 -0.500 201
N70b CO + N + M7 -> NCO + M7 2.3089E+15 -0.500 2.6096
N71f NCO + H -> CO + NH 5.0000E+13 0.000 0
N71b NH + CO -> H + NCO 2.7645E+12 0.000 114.4
N72f NCO + O -> NO + CO 4.7000E+13 0.000 0
N72b CO + NO -> O + NCO 1.7678E+13 0.000 431.51
N74f NCO + H2 -> HNCO + H 7.6000E+02 3.000 16.7
N74b H + HNCO -> H2 + NCO 2.5898E+03 3.000 59.84
N110f N2 + CH -> HCN + N 4.4000E+12 0.000 92
N110b N + HCN -> CH + N2 3.2790E+13 0.000 77.203
N111 NO + CH3 -> HCN + H2O 8.3000E+11 0.000 67.3
N112f NO + 3-CH2 -> HNCO + H 2.9000E+12 0.000 -2.5
N112b H + HNCO -> 3-CH2 + NO 7.7063E+14 0.000 355.78
N113f NO + CH -> HCN + O 1.1000E+14 0.000 0
N113b O + HCN -> CH + NO 3.3885E+15 0.000 299.17
N120f HCN + O -> NCO + H 1.4000E+06 2.100 25.6
N120b H + NCO -> O + HCN 5.6511E+06 2.100 30.909
N130f CN + H2 -> HCN + H 3.6000E+08 1.550 12.6
N130b H + HCN -> H2 + CN 1.8356E+09 1.550 93.31
N131f CN + H2O -> HCN + OH 7.8000E+12 0.000 31.2
N131b OH + HCN -> H2O + CN 8.5500E+12 0.000 48.419
N134f CN + OH -> NCO + H 4.2000E+13 0.000 0
N134b H + NCO -> OH + CN 1.9228E+15 0.000 93.796
N136f CN + O2 -> NCO + O 7.2000E+12 0.000 -1.75
N136b O + NCO -> O2 + CN 1.9067E+13 0.000 22.368
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email: jhewson@ames.ucsd.edu
J. Hewson