AnE
C2H Reactions
6.1CH2 + C ⇄ C2H + H5.00 × 10130.000.00
6.2C2H + O ⇄ CH + CO5.00 × 10130.000.00
6.3C2H + O2 ⇄ HCO + CO2.41 × 10120.000.00
HCCO Reactions
6.4HCCO + H ⇄ 1CH2 + CO1.00 × 10140.000.00
6.5C2H + OH ⇄ HCCO + H2.00 × 10130.000.00
6.6HCCO + O ⇄ H + CO + CO1.00 × 10140.000.00
6.7C2H + O2 ⇄ HCCO + O6.02 × 10110.000.00
6.8HCCO + O2 ⇄ CO + CO + OH1.60 × 10120.003.58
C2H2 Reactions
6.9C2H2 + M ⇄ C2H + H + M7.46 × 10303.70531.78
6.10CH3 + C ⇄ C2H2 + H5.00 × 10130.000.00
6.11CH2 + CH ⇄ C2H2 + H4.00 × 10130.000.00
6.12C2H + H2 ⇄ C2H2 + H4.09 × 1052.393.61
6.13C2H2 + O ⇄ CH2 + CO1.02 × 1072.007.95
6.14C2H2 + O ⇄ C2H + OH3.16 × 10150.6062.76
6.15C2H2 + O ⇄ HCCO + H1.02 × 1072.007.95
6.16C2H2 + OH ⇄ CH3 + CO4.83 × 1044.008.37
6.17C2H2 + OH ⇄ C2H + H2O3.38 × 1072.0058.58
6.18CH2 + CH2 ⇄ C2H2 + H24.00 × 10130.000.00
6.19C2H2 + O2 ⇄ C2H + HO21.20 × 10130.00311.75
6.20C2H2 + O2 ⇄ HCCO + OH2.00 × 1081.50125.94
6.21HCCO + CH ⇄ C2H2 + CO5.00 × 10130.000.00
6.22HCCO + HCCO ⇄ C2H2 + 2CO1.00 × 10130.000.00
C2H3 Reactions
6.23bC2H2 + H ⇄ C2H3, k5.54 × 10120.0010.08
C2H2 + H + M ⇄ C2H3 + M, k02.67 × 10273.5010.08
εH2image = 2, εCO = 2, εH2Oimage = 5, εCO2image = 3
6.24C2H3 + H ⇄ C2H2 + H21.20 × 10130.000.00
6.25CH3 + CH ⇄ C2H3 + H3.00 × 10130.000.00
6.26C2H3 + OH ⇄ C2H2 + H2O3.00 × 10130.000.00
6.27C2H3 + O2 ⇄ HCO + HCO + H3.27 × 10233.9420.96
6.28cC2H3 + O2 ⇄ CH2O + HCO4.48 × 10264.5522.93
1.05 × 10388.2229.41
6.29C2H3 + O2 ⇄ C2H2 + HO25.10 × 10213.2423.68
6.30HCCO + CH2 ⇄ C2H3 + CO3.00 × 10130.000.00
Table Continued

image

AnE
6.31C2H3 + CH ⇄ C2H2 + CH25.00 × 10130.000.00
6.32C2H3 + CH3 ⇄ C2H2 + CH43.90 × 10110.000.00
6.33C2H3 + C2H3 ⇄ C2H4 + C2H29.60 × 10110.000.00
HCCOH Reactions
6.34C2H2 + OH ⇄ HCCOH + H5.04 × 1052.3056.49
CH2CO Reactions
6.35CH2CO ⇄ CH2 + CO, k3.00 × 10140.00297.00
CH2CO + M ⇄ CH2 + CO + M, k03.60 × 10150.00247.99
6.36CH2CO + H ⇄ CH3 + CO1.13 × 10130.0014.34
6.37CH2CO + H ⇄ HCCO + H25.00 × 10130.0033.47
6.38C2H2 + OH ⇄ CH2CO + H2.18 × 1044.504.18
6.39C2H3 + O ⇄ CH2CO + H3.00 × 10130.000.00
6.40CH + CH2O ⇄ CH2CO + H9.46 × 10130.002.15
6.41HCCOH + H ⇄ CH2CO + H1.00 × 10130.000.00
6.42CH2CO + O ⇄ CH2 + CO21.75 × 10120.005.65
6.43CH2CO + O ⇄ HCCO + OH1.00 × 10130.0033.47
6.44CH2CO + OH ⇄ HCCO + H2O7.50 × 10120.008.37
6.45C2H3 + HO2 ⇄ CH2CO + OH + H3.00 × 10130.000.00
CH3CO Reactions
6.46CH3CO ⇄ CH3 + CO, k1.20 × 10223.0478.66
CH3CO + M ⇄ CH3 + CO + M, k08.73 × 10428.6293.72
6.47CH3CO + H ⇄ CH3 + HCO9.60 × 10130.000.00
6.48CH3CO + O ⇄ CH3 + CO29.60 × 10120.000.00
6.49CH3CO + OH ⇄ CH3 + CO + OH3.00 × 10130.000.00
6.50CH3CO + OH ⇄ CH2CO + H2O1.20 × 10130.000.00
6.51CH3CO + HO2 ⇄ CH3 + CO2 + OH3.00 × 10130.000.00
C2H4 Reactions
6.52C2H4 + M ⇄ C2H2 + H2 + M1.50 × 10150.44233.48
6.53C2H4 + M ⇄ C2H3 + H + M1.40 × 10160.00344.61
6.54C2H4 + H ⇄ C2H3 + H21.10 × 10140.0035.57
6.55CH4 + CH ⇄ C2H4 + H6.00 × 10130.000.00
6.56CH3 + CH2 ⇄ C2H4 + H3.00 × 10130.000.00
6.57C2H4 + O ⇄ CH3 + HCO1.60 × 1091.203.12
6.58C2H4 + OH ⇄ C2H3 + H2O2.02 × 10130.0024.92
6.59C2H4 + O2 ⇄ C2H3 + HO24.22 × 10130.00241.00
6.60C2H4 + CH3 ⇄ C2H3 + CH46.623.7039.75
6.61CH3 + CH3 ⇄ C2H4 + H21.00 × 10160.00139.91
Table Continued

image

AnE
C2H4O Reactions
6.62C2H4O ⇄ CH4 + CO3.16 × 10140.00238.49
6.63C2H4 + HO2 ⇄ C2H4O + OH6.00 × 1090.0033.26
CH3CHO Reactions
6.64CH3CHO ⇄ CH3 + HCO7.08 × 10150.00342.10
6.65C2H3 + OH ⇄ CH3CHO3.00 × 10130.000.00
6.66CH3CHO + H ⇄ CH3CO + H24.00 × 10130.0017.60
6.67CH3CHO + O ⇄ CH3CO + OH5.00 × 10120.007.50
6.68CH3CHO + OH ⇄ CH3CO + H2O1.00 × 10130.000.00
6.69CH3CHO + O2 ⇄ CH3CO + HO22.00 × 10130.50176.56
6.70CH3CHO + HO2 ⇄ CH3CO + H2O21.70 × 10120.0044.77
6.71CH3CHO + CH3 ⇄ CH3CO + CH41.74 × 10120.0035.31
C2H5 Reactions
6.72C2H5 ⇄ C2H4 + H, k4.90 × 1091.19155.64
C2H5 + M ⇄ C2H4 + H + M, k05.10 × 106414.00251.46
6.73CH3 + CH3 ⇄ C2H5 + H8.00 × 10150.00110.93
6.74C2H5 + H ⇄ C2H4 + H21.81 × 10120.000.00
6.75C2H5 + O ⇄ CH2O + CH31.60 × 10130.000.00
6.76C2H5 + O ⇄ CH3HCO + H9.60 × 10140.000.00
6.77C2H5 + OH ⇄ CH3 + CH2O + H2.40 × 10130.000.00
6.78C2H5 + OH ⇄ C2H4 + H2O2.40 × 10130.000.00
6.79C2H5 + O2 ⇄ C2H4 + HO22.56 × 10192.778.27
6.80C2H5 + HO2 ⇄ CH3 + CH2O + OH2.40 × 10130.000.00
6.81C2H5 + HO2 ⇄ C2H4 + H2O23.00 × 10110.000.00
C2H6 Reactions
6.82b,dCH3 + CH3 ⇄ C2H6, k9.21 × 10161.172.67
CH3 + CH3 + M ⇄ C2H6 + M, k01.14 × 10365.257.13
Fc = (0.64)exp(T/6927) + 0.64exp(132/T)
εH2image = 2, εH2Oimage = 5, εCO = 2, εCO2image = 3
6.83C2H6 ⇄ C2H5 + H2.08 × 10387.08445.60
6.84C2H6 + H ⇄ C2H5 + H25.42 × 1023.5021.80
6.85C2H6 + O ⇄ C2H5 + OH3.00 × 1072.0021.40
6.86C2H6 + OH ⇄ C2H5 + H2O5.13 × 1062.063.57
6.87C2H6 + O2 ⇄ C2H5 + HO24.00 × 10130.00213.00
6.88C2H6 + HO2 ⇄ C2H5 + H2O22.94 × 10110.0062.51
6.89C2H6 + 1CH2 ⇄ C2H5 + CH31.20 × 10140.000.00
6.90C2H6 + CH3 ⇄ C2H5 + CH45.50 × 1014.0034.73
Table Continued

image

AnE
6.91C2H6 + C2H3 ⇄ C2H5 + C2H46.00 × 1023.3043.93
6.92C2H5 + C2H5 ⇄ C2H6 + C2H41.40 × 10120.000.00

image

a Reaction rates in cm3 mol s kJ units, k = ATn exp(E/RT).

b ki = εi × kM, εi = 1 for chemical species not defined.

c Rate represented by the sum of two Arrhenius expressions, using the Arrhenius parameters of the current reaction line and the line below.

d The fall-off behavior of this reaction is expressed as k = [k0k/(k0 + k/M)] × F, and log(F) = log(Fc)/[1 + {log(k0 × M/k)}2].

Miller JA, Bowman CT. Mechanism and modeling of nitrogen chemistry in combustion. Prog Energy Combust Sci 1989;15:287–338. Li J, Zhao Z, Kazakov A, Chaos M, Dryer FL, Scire Jr JJ. A comprehensive kinetic mechanism for CO, CH2O, and CH3OH combustion. Int J Chem Kinet 2007;39:109–36. Held T. The oxidation of methanol, isobutene, and methyl tertiary-butyl ether, No. 1978-T, PhD dissertation, Princeton University, Princeton, NJ 08544, 1993. Burgess Jr DRF, Zachariah MR, Tsang W, Westmoreland PR. Thermochemical and chemical kinetic data for fluorinated hydrocarbons, NIST technical note 1412, NIST, Gaithersburg, MD, 1995.

Table C7

Selected Reactions of a C3H8 Oxidation Mechanisma

AnE
C3H8 Reactions
7.1C3H8 ⇄ C2H5 + CH37.90 × 10221.80371.10
7.2C3H8 + H ⇄ n-C3H7 + H21.33 × 1062.5428.27
7.3C3H8 + H ⇄ i-C3H7 + H21.30 × 1062.4018.71
7.4C3H8 + O ⇄ n-C3H7 + OH1.93 × 1052.6815.55
7.5C3H8 + O ⇄ i-C3H7 + OH4.76 × 1042.718.81
7.6C3H8 + OH ⇄ n-C3H7 + H2O1.05 × 10100.9713.19
7.7C3H8 + OH ⇄ i-C3H7 + H2O4.67 × 1071.610.29
7.8C3H8 + O2n-C3H7 + HO23.98 × 10130.00213.10
7.9C3H8 + O2i-C3H7 + HO23.98 × 10130.00199.10
7.10C3H8 + HO2n-C3H7 + H2O24.75 × 1042.5569.00
7.11C3H8 + HO2i-C3H7 + H2O29.64 × 1032.6058.20
7.12C3H8 + CH3n-C3H7 + CH49.03 × 1013.6559.47
7.13C3H8 + CH3i-C3H7 + CH41.513.4645.56
n-C3H7 Reactions
7.14n-C3H7 ⇄ C2H4 + CH31.26 × 10130.00252.75
7.15n-C3H7 ⇄ C3H6 + H1.12 × 10130.00293.23
7.16n-C3H7 + O2 ⇄ C3H6 + HO21.17 × 10191.59112.16
7.17n-C3H7 + O2 ⇄ C2H4 + CH2O + OH2.44 × 10160.95178.58
Table Continued

image

AnE
i-C3H7 Reactions
7.18i-C3H7 ⇄ C2H4 + CH32.00 × 10100.00245.26
7.19i-C3H7 ⇄ C3H6 + H4.00 × 10130.00317.59
7.20i-C3H7 + O2 ⇄ C3H6 + HO22.69 × 10274.60117.56
C3H6 Reactions
7.21C3H6 ⇄ C3H5 + H2.50 × 10150.00362.68
7.22C3H6 ⇄ C2H3 + CH31.10 × 10211.20408.80
7.23C3H6 + H ⇄ C3H5 + H21.73 × 1052.5020.70
7.24C3H6 + H ⇄ CHCHCH3 + H28.07 × 1052.50102.10
7.25C3H6 + H ⇄ CH3CCH2 + H24.10 × 1052.5081.43
7.26C3H6 + O ⇄ C3H5 + OH1.75 × 10110.7048.91
7.27C3H6 + O ⇄ CHCHCH3 + OH1.20 × 10110.7074.49
7.28C3H6 + O ⇄ CH3CCH2 + OH6.02 × 10100.7063.45
7.29C3H6 + O ⇄ CH2CO + CH3 + H7.80 × 1071.833.12
7.30C3H6 + O ⇄ CH3CHCO + 2H3.90 × 1071.833.12
7.31bC3H6 + O ⇄ C2H5 + HCO3.49 × 1071.832.29
1.17 × 1071.833.12
7.32C3H6 + OH ⇄ C3H5 + H2O3.12 × 1062.002.47
7.33C3H6 + OH ⇄ CHCHCH3 + H2O2.14 × 1062.0011.62
7.34C3H6 + OH ⇄ CH3CCH2 + H2O1.11 × 1062.006.07
7.35C3H6 + O2 ⇄ C3H5 + HO26.02 × 10130.00199.10
7.36C3H6 + HO2 ⇄ C3H5 + H2O29.64 × 1032.6058.20
7.37C3H6 + CH3 ⇄ C3H5 + CH42.223.5023.74
7.38C3H6 + CH3 ⇄ CHCHCH3 + CH41.353.5053.76
7.39C3H6 + CH3 ⇄ CH3CCH2 + CH48.42 × 1013.504.88
CHCHCH3 Reactions
7.40CHCHCH3 ⇄ C2H2 + CH31.59 × 10120.00156.90
7.41CHCHCH3 + H ⇄ C3H4 + H23.33 × 10120.000.00
7.42CHCHCH3 + O2 ⇄ CH3HCO + HCO4.34 × 10120.000.00
7.43CHCHCH3 + CH3 ⇄ C3H4 + CH41.00 × 10110.000.00
CH2CCH3 Reactions
7.44CH2CCH3 + H ⇄ pC3H4 + H23.33 × 10120.000.00
7.45CH2CCH3 + O2 ⇄ CH2O + CH3CO4.34 × 10120.000.00
7.46CH2CCH3 + CH3pC3H4 + CH41.00 × 10110.000.00
C3H5 Reactions
7.47C3H5  C3H4 + H1.40 × 10130.00251.00
7.48C3H5 + H ⇄ C3H4 + H21.80 × 10130.000.00
Table Continued

image

AnE
7.49C3H5 + O ⇄ C2H3HCO + H6.02 × 10130.000.00
7.50C3H5 + OH ⇄ C3H4 + H2O6.02 × 10120.000.00
7.51C3H5 + O2 ⇄ C3H4 + HO21.33 × 1070.000.00
7.52C3H5 + HO2 ⇄ C2H3HCO + OH + H1.92 × 10110.000.00
7.53C3H5 + CH3 ⇄ C3H4 + CH43.00 × 10120.321.10
C3H4 Reactions
7.54C3H4pC3H41.20 × 10150.00386.60
7.55C3H4 + M ⇄ C3H3 + H + M1.14 × 10170.00292.90
7.56C3H4 + H ⇄ C3H3 + H23.36 × 1076.007.08
7.57C3H4 + H ⇄ CH2CCH38.50 × 10120.008.37
7.58C3H4 + O ⇄ CH2O + C2H23.00 × 1034.6117.75
7.59C3H4 + O ⇄ CO + C2H49.00 × 1034.6117.75
7.60C3H4 + OH ⇄ C3H3 + H2O1.45 × 10130.0017.45
7.61C3H4 + OH ⇄ CH2CO + CH33.12 × 10120.001.66
7.62C3H4 + O2 ⇄ C3H3 + HO24.00 × 10130.00257.32
7.63C3H4 + HO2 ⇄ CH2CO + CH2 + OH4.00 × 10120.0079.50
7.64C3H4 + CH3 ⇄ C3H3 + CH42.00 × 10120.0032.22
p-C3H4 Reactions
7.65pC3H4 + M ⇄ C3H3 + H + M1.00 × 10170.00292.88
7.66pC3H4 ⇄ C2H + CH34.20 × 10160.00418.40
7.67pC3H4 + H ⇄ C3H3 + H21.00 × 10120.006.28
7.68pC3H4 + H ⇄ CH2CCH36.50 × 10120.008.37
7.69pC3H4 + H ⇄ CHCHCH35.80 × 10120.0012.97
7.70pC3H4 + O ⇄ C2H2 + CO + H21.50 × 10130.008.83
7.71pC3H4 + O ⇄ CH2CO + CH23.20 × 10120.008.41
7.72pC3H4 + O ⇄C2H3 + HCO3.20 × 10120.008.41
7.73pC3H4 + O ⇄ C2H4 + CO3.20 × 10120.008.41
7.74pC3H4 + O ⇄ HCCO + CH36.30 × 10120.008.41
7.75pC3H4 + O ⇄ HCCO + CH2 + H3.20 × 10110.008.41
7.76pC3H4 + OH ⇄ C3H3 + H2O1.50 × 1033.000.84
7.77pC3H4 + OH ⇄ CH2CO + CH35.00 × 1044.504.18
7.78pC3H4 + O2 ⇄ C3H3 + HO22.50 × 10120.00213.38
7.79pC3H4 + O2 ⇄ HCCO + OH + CH21.00 × 1071.50125.94
7.80pC3H4 + HO2 ⇄ C2H4 + CO + OH3.00 × 10120.0079.50
7.81pC3H4 + CH3 ⇄ C3H3 + CH42.00 × 10120.0032.22
c-C3H4 Reactions
7.82cC3H4 ⇄ C3H41.51 × 10140.00210.90
7.83cC3H4pC3H41.20 × 10150.00182.80
Table Continued

image

AnE
C3H3 Reactions
7.84CH2 + C2H2 ⇄ C3H3 + H1.20 × 10130.0027.61
7.851CH2 + C2H2 ⇄ C3H3 + H3.00 × 10130.000.00
7.86C3H3 + O ⇄ CH2O + C2H2.00 × 10130.000.00
7.87C3H3 + OH ⇄ C3H2 + H2O2.00 × 10130.000.00
7.88C3H3 + O2 ⇄ CH2CO + HCO3.00 × 10100.0012.00
7.89C3H3 + CH3 ⇄ C2H5 + C2H1.00 × 10130.00156.90
7.90C3H3 + C3H3 C2H2 + C2H2 + C2H25.00 × 10110.000.00
C3H2 Reactions
7.91CH + C2H2 ⇄ C3H2 + H1.00 × 10140.000.00
7.92C3H2 + O2 ⇄ HCCO + HCO1.00 × 10130.000.00

image

a Reaction rates in cm3 mol s kJ units, k = ATn exp(E/RT).

b Rate represented by the sum of two Arrhenius expressions.

Tsang W. J Phys Chem Ref Data 1988;17:887 and 1991;20:221. Pitz WJ, Westbrook CK. CDAT data base for HCT, LNL, Livermore CA, 1995. Dagaut P, Cathonnet M, Boettner J-C. Combust Sci Technol 1990;71:111. Miller JA, Bowman CT. Mechanism and modeling of nitrogen chemistry in combustion. Prog Energy Combust Sci 1989;15:287–338.

Table C8

NxOy/CO/H2/O2 Mechanisma

AnE
N and NO Reactions
8.1NO + M ⇄ N + O + M9.64 × 10140.00620.91
8.2NO + H ⇄ N + OH1.69 × 10140.00204.18
8.3NO + O ⇄ N + O21.81 × 1091.00162.13
8.4N + HO2 ⇄ NO + OH1.00 × 10130.008.39
8.5NO + N ⇄ N2 + O3.27 × 10120.300.00
NO2 Reactions
8.6b,dNO + O ⇄ NO2, k1.30 × 10150.750.00
NO + O + M ⇄ NO2 + M, k04.72 × 10242.876.49
NO + O + Ar ⇄ NO2 + Ar, k07.56 × 10191.410.00
Fc = 0.95–1.0 × 104T
8.7NO2 + H ⇄ NO + OH1.32 × 10140.001.51
8.8NO2 + O ⇄ NO + O23.91 × 10120.001.00
8.9NO2 + OH ⇄ NO + HO21.81 × 10130.0027.93
8.10NO2 + CO ⇄ NO + CO29.03 × 10130.00141.34
8.11NO2 + HCO ⇄ NO + H + CO28.39 × 10150.758.06
Table Continued

image

AnE
8.12NO2 + N ⇄ N2 + O21.00 × 10120.000.00
8.13NO2 + N ⇄ NO + NO4.00 × 10120.000.00
8.14NO2 + NO2 ⇄ 2NO + O21.63 × 10120.00109.29
N2O Reactions
8.15bN2O ⇄ N2 + O, k7.91 × 10100.00234.39
N2O + M ⇄ N2 + O + M, k09.13 × 10140.00241.42
εAr = 0.63, εH2Oimage = 7.5
8.16cN2O + H ⇄ N2 + OH2.53 × 10100.0019.04
2.23 × 10140.0070.08
8.17N2O + O ⇄ N2 + O21.00 × 10140.00117.15
8.18N2O + O ⇄ NO + NO1.00 × 10140.00117.15
8.19NO2 + N ⇄ N2O + O5.00 × 10120.000.00
8.20N2O + OH ⇄ N2 + HO22.00 × 10120.00167.36
8.21N2O + CO ⇄ N2 + CO25.01 × 10130.00184.10
8.22N2O + N ⇄ N2 + NO1.00 × 10130.0083.14
8.23N2O + NO ⇄ N2 + NO21.00 × 10140.00209.20
HNO Reactions
8.24b,dNO + H ⇄ HNO, k1.52 × 10150.410.00
NO + H + M ⇄ HNO + M, k08.96 × 10191.323.08
Fc = 0.82
εAr = 0.63
8.25HNO + H ⇄ NO + H24.46 × 10110.722.74
8.26HNO + O ⇄ NO + OH1.81 × 10130.000.00
8.27HNO + OH ⇄ NO + H2O1.30 × 1071.884.00
8.28NO + HCO ⇄ HNO + CO7.23 × 10120.000.00
8.29HNO + HCO ⇄ NO + CH2O6.02 × 10110.008.31
8.30HNO + N ⇄ N2O + H5.00 × 10100.5012.55
8.31HNO + NO ⇄ N2O + OH2.00 × 10120.0008.78
8.32HNO + HNO ⇄ N2O + H2O8.51 × 1080.0012.89
HONO Reactions
8.33b,c,dNO + OH ⇄ HONO, k1.99 × 10120.053.02
NO + OH + M ⇄ HONO + M, k05.08 × 10232.510.28
Fc = 0.62
εAr = 0.63
8.34NO2 + H2 ⇄ HONO + H3.21 × 10120.00120.54
8.35HONO + O ⇄ OH + NO21.20 × 10130.0024.94
8.36HONO + OH ⇄ H2O + NO21.26 × 10101.000.57
8.37NO2 + HCO ⇄ HONO + CO1.24 × 10237.299.85
8.38NO2 + CH2O ⇄ HONO + HCO7.83 × 1022.7757.45
8.39HNO + NO2 ⇄ HONO + NO6.02 × 10110.008.31
Table Continued
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