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Appendix C

Specific reaction rate constants

The rate constant data for the reactions that follow in this appendix are presented as sets of chemical mechanisms for describing high temperature oxidation of various fuels. The order of their presentation follows the hierarchical approach to combustion modeling described by Westbrook and Dryer (Prog Energy Combust Sci 1984;10(1)). In this approach, reaction mechanisms are developed systematically, beginning with the simplest species (fuels) and reactions that are common subelements in the combustion of more complex species, and sequentially constructed by incorporating new species and reactions in order of increasing complexity. For example, the H₂/O₂ mechanism is a submechanism of the CO/H₂/O₂ mechanism, which is a submechanism of the CH₂O/CO/H₂/O₂ mechanism, which are all submechanisms of a methanol or methane oxidation mechanism. Tables C1–C6 provide examples of oxidation mechanisms for H₂, CO, CH₂O, CH₃OH, CH₄, and C₂H₆, respectively.

References for the origin of each mechanism are listed at the end of each table. The reader should refer to these references for the original source of each rate constant quoted. The backward rate constant at a given temperature is determined through the equilibrium constant at the temperature. The units are in cm³ mol s kJ for the expression k = ATⁿ exp(−E/RT).

Complete mechanisms for the high-temperature oxidation of propane and larger hydrocarbons are available in the literature (e.g., Warnatz J. Proc Combust Inst 1992;24:553–79 and Ranzi E, Sogaro A, Gaffuri P, Pennati G, Westbrook CK, Pitz WJ. Combust Flame 1994;99:201. Because of space limitations, only selected reactions for propane oxidation are presented in Table C7.

Significant progress has also been made on the development of low- and intermediate-temperature hydrocarbon oxidation mechanisms, and the reader is again referred to the literature.

Rate constant data for reactions of postcombustion gases including nitrogen oxides, hydrogen chloride, ozone, and sulfur oxides are presented in Tables C8–C11.

While Table C8 includes reactions for the formation of thermal NO, it does not include those for prompt NO. Mechanisms and reaction rate data for prompt NO formation and various methods for the reduction of NO have been described by Miller and Bowman (Prog Energy Combust Sci 1989;15:287).

Many detailed reaction mechanisms are available from the Internet. GRI-Mech (http://combustion.berkeley.edu/Combustion_Laboratory/gri-mech/) is an optimized detailed chemical reaction mechanism developed for describing methane and natural gas flames and ignition. The latest release is GRI-Mech 3.0, which was preceded by versions 1.2 and 2.11. The conditions for which GRI-Mech was optimized are roughly 1000–2500 K, 10 Torr to 10 atm, and equivalence ratios from 0.1 to 5 for premixed systems.

Table C1

H₂/O₂ Mechanism^a

		A	n	E
H₂–O₂ Chain Reactions
1.1	H + O₂ ⇄ O + OH	1.04 × 10¹⁴	0.00	64.06
1.2^d	O + H₂ ⇄ H + OH	5.08 × 10¹²	0.00	33.26
		8.79 × 10¹⁴	0.00	80.21
1.3	OH + H₂ ⇄ H + H₂O	2.16 × 10⁸	1.51	14.35
1.4	OH + OH ⇄ O + H₂O	3.34 × 10⁴	2.42	−80.76
H₂–O₂ Dissociation/Recombination Reactions
1.5^b	H₂ + M ⇄ H + H + M	4.58 × 10¹⁹	−1.40	435.16
1.5^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12.0, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.0
	H₂ + Ar ⇄ H + H + Ar	5.84 × 10¹⁸	−1.10	435.16
1.6^b	O + O + M ⇄ O₂ + M	6.16 × 10¹⁵	−0.50	0.00
1.6^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12.0, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.0
	O + O + Ar ⇄ O₂ + Ar	1.89 × 10¹³	0.00	−7.49
1.7^b	O + H + M ⇄ OH + M	4.71 × 10¹⁸	−1.00	0.00
1.7^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12.0, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.75
1.8^b	H₂O + M ⇄ H + OH + M	6.06 × 10²⁷	−3.32	505.45
1.8^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 3.0, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 0.0, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, $ε_{O_{2}}$ $ε_{O_{2}}$ = 1.5, $ε_{N_{2}}$ $ε_{N_{2}}$ = 2.0
	H₂O + H₂O ⇄ H + OH + H₂O	1.01 × 10²⁶	−2.44	502.94
HO₂ Reactions
1.9^c	H + O₂ ⇄ HO₂, k_∞	4.65 × 10¹²	0.44	0.00
	H + O₂ + M ⇄ HO₂ + M, M = N₂, k₀	6.37 × 10²⁰	−1.72	2.18
	α = 0.8, T^∗∗∗ = 1.0 × 10⁻³⁰, T^∗ = 1.0 × 10⁺³⁰
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 14.0, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, $ε_{O_{2}}$ $ε_{O_{2}}$ = 0.78, ε_Ar = 0.67
	H + O₂ + M ⇄ HO₂ + M, M = Ar, k₀	9.04 × 10¹⁹	−1.50	2.06
	α = 0.5, T^∗∗∗ = 1.0 × 10⁻³⁰, T^∗ = 1.0 × 10⁺³⁰
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 3, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 21, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 1.6, $ε_{O_{2}}$ $ε_{O_{2}}$ = 1.1, $ε_{N_{2}}$ $ε_{N_{2}}$ = 1.5
1.10	HO₂ + H ⇄ H₂ + O₂	2.75 × 10⁶	2.09	−6.07
1.11	HO₂ + H ⇄ OH + OH	7.08 × 10¹³	0.00	1.23
1.12	HO₂ + O ⇄ OH + O₂	2.85 × 10¹⁰	1.00	−3.03
1.13	HO₂ + OH ⇄ H₂O + O₂	2.89 × 10¹³	0.00	−2.08
Table Continued

		A	n	E
H₂O₂ Reactions
1.14^d	HO₂ + HO₂ ⇄ H₂O₂ + O₂	4.20 × 10¹⁴	0.00	50.21
		1.30 × 10¹¹	0.00	−6.82
1.15^c	H₂O₂ ⇄ OH + OH, k_∞	2.00 × 10¹²	0.90	204.00
	H₂O₂ + M ⇄ OH + OH + M, k₀	2.49 × 10²⁴	−2.30	204.00
	α = 0.42, T^∗∗∗ = 1.0 × 10⁻³⁰, T^∗ = 1.0 × 10⁺³⁰
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 3.7, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 7.5, $ε_{H_{2} O_{2}}$ $ε_{H_{2} O_{2}}$ = 7.7, ε_CO = 2.8, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 1.6, $ε_{O_{2}}$ $ε_{O_{2}}$ = 1.2, $ε_{N_{2}}$ $ε_{N_{2}}$ = 1.5
1.16	H₂O₂ + H ⇄ H₂O + OH	2.41 × 10¹³	0.00	16.61
1.17	H₂O₂ + H ⇄ H₂ + HO₂	4.82 × 10¹³	0.00	33.26
1.18	H₂O₂ + O ⇄ OH + HO₂	9.55 × 10⁶	2.00	16.61
1.19^d	H₂O₂ + OH ⇄ H₂O + HO₂	1.74 × 10¹²	0.00	1.33
		7.59 × 10¹³	0.00	30.42

Table C2

CO/H₂/O₂ Mechanism^a

		A	n	E
CO and CO₂ Reactions
2.1^b	CO + O ⇄ CO₂, k_∞	1.80 × 10¹⁰	0.00	9.98
	CO + O + M ⇄ CO₂ + M, k₀	1.55 × 10²⁴	−2.79	17.54
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.87
2.2	CO + O₂ ⇄ CO₂ + O	2.53 × 10¹²	0.00	199.53
2.3	CO + OH ⇄ CO₂ + H	2.23 × 10⁵	1.90	−4.85
2.4	CO + HO₂ ⇄ CO₂ + OH	3.01 × 10¹³	0.00	96.23
HCO Reactions
2.5^b	HCO + M ⇄ H + CO + M	4.75 × 10¹¹	0.706	62.34
2.5^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 6, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8
2.6	HCO + O₂ ⇄ CO + HO₂	7.58 × 10¹²	0.00	1.72
2.7	HCO + H ⇄ CO + H₂	7.23 × 10¹³	0.00	0.00
2.8	HCO + O ⇄ CO + OH	3.02 × 10¹³	0.00	0.00
2.9	HCO + O ⇄ CO₂ + H	3.00 × 10¹³	0.00	0.00
Table Continued

		A	n	E
2.10	HCO + OH ⇄ CO + H₂O	3.02 × 10¹³	0.00	0.00
2.11	HCO + HO₂ ⇄ CO₂ + OH + H	3.00 × 10¹³	0.00	0.00
2.12	HCO + HCO ⇄ H₂ + CO + CO	3.00 × 10¹²	0.00	0.00

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.

Table C3

CH₂O/CO/H₂/O₂ Mechanism^a

		A	n	E
CH₂O Reactions
3.1^b	CH₂O + M ⇄ HCO + H + M	3.30 × 10³⁹	−6.30	418.00
3.1^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.87
3.2^b	CH₂O + M ⇄ CO + H₂ + M	3.10 × 10⁴⁵	−8.00	408.00
3.2^b	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2.5, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 12, ε_CO = 1.9, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 3.8, ε_Ar = 0.87
3.3	CH₂O + H ⇄ HCO + H₂	5.74 × 10⁷	1.90	11.50
3.4	CH₂O + O ⇄ HCO + OH	1.81 × 10¹³	0.00	12.89
3.5	CH₂O + OH ⇄ HCO + H₂O	3.43 × 10⁹	1.20	−1.88
3.6	CH₂O + O₂ ⇄ HCO + HO₂	1.23 × 10⁶	3.00	217.60
3.7	CH₂O + HO₂ ⇄ HCO + H₂O₂	4.11 × 10⁴	2.50	42.72
3.8	HCO + HCO ⇄ CH₂O + CO	3.00 × 10¹³	0.00	0.00

Table C4

CH₃OH/CH₂O/CO/H₂/O₂ Mechanism^a^,^e

		A	n	E
CH₂OH Reactions
4.1	CH₂OH + M ⇄ CH₂O + H + M	1.00 × 10¹⁴	0.00	105.00
4.2	CH₂OH + H ⇄ CH₂O + H₂	6.00 × 10¹²	0.00	0.00
4.3	CH₂OH + O ⇄ CH₂O + OH	4.20 × 10¹³	0.00	0.00
4.4	CH₂OH + OH ⇄ CH₂O + H₂O	2.40 × 10¹³	0.00	0.00
4.5^b	CH₂OH + O₂ ⇄ CH₂O + HO₂	2.41 × 10¹⁴	0.00	21.00
		1.51 × 10¹⁵	−1.00	0.00
4.6	CH₂OH + HO₂ ⇄ CH₂O + H₂O₂	1.20 × 10¹³	0.00	0.00
4.7	CH₂OH + HCO ⇄ CH₂O + CH₂O	1.50 × 10¹³	0.00	0.00
CH₃O Reactions
4.8	CH₃O + M ⇄ CH₂O + H + M	8.30 × 10¹⁷	−1.20	64.85
4.9	CH₃O + O ⇄ CH₂O + OH	6.00 × 10¹²	0.00	0.00
Table Continued

		A	n	E
4.10	CH₃O + OH ⇄ CH₂O + H₂O	1.80 × 10¹³	0.00	0.00
4.11^b	CH₃O + O₂ ⇄ CH₂O + HO₂	9.03 × 10¹³	0.00	50.12
		2.20 × 10¹⁰	0.00	7.31
4.12	CH₃O + HO₂ ⇄ CH₂O + H₂O₂	3.00 × 10¹¹	0.00	0.00
CH₃OH Reactions
4.13^c^,^d	CH₂OH + H ⇄ CH₃OH, k_∞	1.06 × 10¹²	0.50	0.36
	CH₂OH + H + M ⇄ CH₃OH + M, k₀	4.36 × 10³¹	−4.65	21.26
	α = 0.6, T^∗∗∗ = 1.0 × 10², T^∗ = 9.0 × 10⁴, T^∗∗ = 1 × 10⁴
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 6, ε_CO = 1.5, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 2, $ε_{{CH}_{4}}$ $ε_{{CH}_{4}}$ = 2
4.14^c^,^d	CH₃O + H ⇄ CH₃OH, k_∞	2.43 × 10¹²	0.50	0.21
	CH₃O + H + M ⇄ CH₃OH + M, k₀	4.66 × 10⁴¹	−7.44	58.91
	α = 0.7, T^∗∗∗ = 1.0 × 10², T^∗ = 9.0 × 10⁴, T^∗∗ = 1 × 10⁴
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 6, ε_CO = 1.5, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 2, $ε_{{CH}_{4}}$ $ε_{{CH}_{4}}$ = 2
4.15	CH₃OH + H ⇄ CH₂OH + H₂	3.20 × 10¹³	0.00	25.50
4.16	CH₃OH + H ⇄ CH₃O + H₂	8.00 × 10¹²	0.00	25.50
4.17	CH₃OH + O ⇄ CH₂OH + OH	3.88 × 10⁵	2.50	12.89
4.18	CH₃OH + OH ⇄ CH₃O + H₂O	1.00 × 10⁶	2.10	2.08
4.19	CH₃OH + OH ⇄ CH₂OH + H₂O	7.10 × 10⁶	1.80	−2.49
4.20	CH₃OH + O₂ ⇄ CH₂OH + HO₂	2.05 × 10¹³	0.00	187.86
4.21	CH₃OH + HO₂ ⇄ CH₂OH + H₂O₂	3.98 × 10¹³	0.00	81.17
4.22	CH₂OH + HCO ⇄ CH₃OH + CO	1.00 × 10¹³	0.00	0.00
4.23	CH₃O + HCO ⇄ CH₃OH + CO	9.00 × 10¹³	0.00	0.00
4.24	CH₃OH + HCO ⇄ CH₂OH + CH₂O	9.64 × 10³	2.90	54.85
4.25	CH₂OH + CH₂OH ⇄ CH₃OH + CH₂O	3.00 × 10¹²	0.00	0.00
4.26	CH₃O + CH₂OH ⇄ CH₃OH + CH₂O	2.40 × 10¹³	0.00	0.00
4.27	CH₃O + CH₃O ⇄ CH₃OH + CH₂O	6.00 × 10¹³	0.00	0.00
4.28	CH₃OH + CH₃O ⇄ CH₃OH + CH₂OH	3.00 × 10¹¹	0.00	16.99

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.

Table C5

CH₄/CH₃OH/CH₂O/CO/H₂/O₂ Mechanism^a

		A	n	E
C Reactions
5.1	C + OH ⇄ CO + H	5.00 × 10¹³	0.00	0.00
5.2	C + O₂ ⇄ CO + O	2.00 × 10¹³	0.00	0.00
CH Reactions
5.3	CH + H ⇄ C + H₂	1.50 × 10¹⁴	0.00	0.00
5.4	CH + O ⇄ CO + H	5.70 × 10¹³	0.00	0.00
5.5	CH + OH ⇄ HCO + H	3.00 × 10¹³	0.00	0.00
5.6	CH + O₂ ⇄ HCO + O	3.30 × 10¹³	0.00	0.00
5.7	CH + H₂O ⇄ CH₂O + H	1.17 × 10¹⁵	−0.75	0.00
5.8	CH + CO₂ ⇄ HCO + CO	3.40 × 10¹²	0.00	2.88
CH₂ Reactions
5.9	CH₂ + H ⇄ CH + H₂	1.00 × 10¹⁸	−1.56	0.00
5.10	CH₂ + O ⇄ CO + H + H	5.00 × 10¹³	0.00	0.00
5.11	CH₂ + O ⇄ CO + H₂	3.00 × 10¹³	0.00	0.00
5.12	CH₂ + OH ⇄ CH₂O + H	2.50 × 10¹³	0.00	0.00
5.13	CH₂ + OH ⇄ CH + H₂O	1.13 × 10⁷	2.00	12.55
5.14	CH₂ + O₂ ⇄ CO + H + OH	8.60 × 10¹⁰	0.00	−2.10
5.15	CH₂ + O₂ ⇄ CO + H₂O	1.90 × 10¹⁰	0.00	−4.18
5.16	CH₂ + O₂ ⇄ CO₂ + H + H	1.60 × 10¹³	0.00	4.18
5.17	CH₂ + O₂ ⇄ CO₂ + H₂	6.90 × 10¹¹	0.00	2.10
5.18	CH₂ + O₂ ⇄ HCO + OH	4.30 × 10¹⁰	0.00	−2.10
5.19	CH₂ + O₂ ⇄ CH₂O + O	5.00 × 10¹³	0.00	37.65
5.20	CH₂ + HO₂ ⇄ CH₂O + OH	1.81 × 10¹³	0.00	0.00
5.21	CH₂ + CO₂ ⇄ CH₂O + CO	1.10 × 10¹¹	0.00	4.18
¹CH₂ Reactions
5.22^b	¹CH₂ + M ⇄ CH₂ + M	1.00 × 10¹³	0.00	0.00
	ε_H = 0
5.23	¹CH₂ + H ⇄ CH₂ + H	2.00 × 10¹⁴	0.00	0.00
5.24	¹CH₂ + O ⇄ CO + H₂	1.51 × 10¹³	0.00	0.00
5.25	¹CH₂ + O ⇄ HCO + H	1.51 × 10¹³	0.00	0.00
5.26	¹CH₂ + OH ⇄ CH₂O + H	3.00 × 10¹³	0.00	0.00
5.27	¹CH₂ + O₂ ⇄ CO + OH + H	3.00 × 10¹³	0.00	0.00
CH₃ Reactions
5.28	CH₃ + H ⇄ CH₂ + H₂	9.00 × 10¹³	0.00	63.18
5.29	¹CH₂ + H₂ ⇄ CH₃ + H	7.00 × 10¹³	0.00	0.00
5.30	CH₃ + O ⇄ CH₂O + H	8.43 × 10¹³	0.00	0.00
5.31	CH₂OH + H ⇄ CH₃ + OH	9.64 × 10¹³	0.00	0.00
5.32	CH₃O + H ⇄ CH₃ + OH	3.20 × 10¹³	0.00	0.00
Table Continued

		A	n	E
5.33^b^,^c	CH₃ + OH ⇄ CH₃OH, k_∞	2.79 × 10¹⁸	−1.40	5.56
	CH₃ + OH + M ⇄ CH₃OH + M, k₀	4.00 × 10³⁶	−5.92	13.14
	α = 0.412, T^∗∗∗ = 1.95 × 10², T^∗ = 5.9 × 10³, T^∗∗ = 6.39 × 10³
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 6, ε_CO = 1.5, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 2, $ε_{{CH}_{4}}$ $ε_{{CH}_{4}}$ = 2
5.34	CH₃ + OH ⇄ CH₂ + H₂O	7.50 × 10⁶	2.00	20.92
5.35	CH₃ + OH ⇄ ¹CH₂ + H₂O	8.90 × 10¹⁹	−1.80	33.75
5.36	CH₃ + O₂ ⇄ CH₃O + O	1.99 × 10¹⁸	−1.57	122.30
5.37	CH₃ + O₂ ⇄ CH₂O + OH	3.74 × 10¹¹	0.00	61.26
5.38	CH₃ + HO₂ ⇄ CH₃O + OH	2.41 × 10¹⁰	0.76	−9.73
5.39	CH₃O + CO ⇄ CH₃ + CO₂	1.60 × 10¹³	0.00	49.37
CH₄ Reactions
5.40^b^,^c	CH₃ + H ⇄ CH₄, k_∞	1.27 × 10¹⁶	−0.63	1.60
	CH₃ + H + M ⇄ CH₄ + M, k₀	2.48 × 10³³	−4.76	10.21
	α = 0.412, T^∗∗∗ = 1.95 × 10², T^∗ = 5.9 × 10³, T^∗∗ = 6.39 × 10³
	$ε_{H_{2}}$ $ε_{H_{2}}$ = 2, $ε_{H_{2} O}$ $ε_{H_{2} O}$ = 6, ε_CO = 1.5, $ε_{{CO}_{2}}$ $ε_{{CO}_{2}}$ = 2, $ε_{{CH}_{4}}$ $ε_{{CH}_{4}}$ = 2
5.41	CH₄ + H ⇄ CH₃ + H₂	5.47 × 10⁷	1.97	46.90
5.42	CH₄ + O ⇄ CH₃ + OH	3.15 × 10¹²	0.50	43.06
5.43	CH₄ + OH ⇄ CH₃ + H₂O	5.72 × 10⁶	1.96	11.04
5.44	CH₃ + HO₂ ⇄ CH₄ + O₂	3.16 × 10¹²	0.00	0.00
5.45	CH₄ + HO₂ ⇄ CH₃ + H₂O₂	1.81 × 10¹¹	0.00	77.74
5.46	CH₃ + HCO ⇄ CH₄ + CO	1.20 × 10¹⁴	0.00	0.00
5.47	CH₃ + CH₂O ⇄ CH₄ + HCO	3.64 × 10⁻⁶	5.42	4.18
5.48	CH₃ + CH₃O ⇄ CH₄ + CH₂O	2.41 × 10¹³	0.00	0.00
5.49	CH₃ + CH₃OH ⇄ CH₄ + CH₂OH	3.19 × 10¹	3.17	30.01
5.50	CH₄ + ¹CH₂ ⇄ CH₃ + CH₃	4.00 × 10¹⁴	0.00	0.00

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. The CH₄ and C₂H₆ (Table C6) mechanisms are based on the high temperature Miller–Bowman mechanism updated and extended to intermediate temperatures with kinetic data from the other listed sources. The reaction sets provided here have not been evaluated against experimental data. For validated CH₄ mechanisms, the reader is referred to those given in the text of this appendix. For example, the GRI-Mech (Bowman CT, Frenklach M, Gardiner W, Golden D, Lissianski V, Smith G, Wang H. Gas Research Institute Report, 1995) mechanisms are optimized mechanisms for describing the combustion kinetics of methane/air mixtures with nitric oxide chemistry.

Table C6

C₂H₆/CH₄/CH₃OH/CH₂O/CO/H₂/O₂ Mechanism^a

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Table of Contents for Appendix C: Specific reaction rate constants

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Table of Contents for
Appendix C: Specific reaction rate constants