Let allowed atoms be C, H, O, N, AR.
Let additional species be N2.
Let temperature exponent be n_k.
Let order of reaction be n.
Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ].
Let units for E be [ kJ / mole ].
Let symbol for soot be SOOT.
#=========================================================================#
# #
# H2/CO Chemistry from #
# #
# "An optimized kinetic model of H2/CO combustion" #
# Davis, Joshi, Wang, and Egolfopoulos #
# Proc. Comb. Inst. 30 (2005) 1283-1292 #
# #
#=========================================================================#
# Reactions of H2/O2
1f: H + O2 -> O + OH { A = 2.64E+16 n = -0.67 E = 71.30 }
2f: O + H2 -> H + OH { A = 4.59E+04 n = 2.70 E = 26.19 }
3f: OH + H2 -> H + H2O { A = 1.73E+08 n = 1.51 E = 14.35 }
4f: OH + OH -> O + H2O { A = 3.97E+04 n = 2.40 E = -8.83 }
5f: 2 H + M1 -> H2 + M1 { A = 1.78E+18 n = -1.00 E = .00 }
6f: 2 H + H2 -> H2 + H2 { A = 9.00E+16 n = -0.60 E = .00 }
7f: 2 H + H2O -> H2 + H2O { A = 5.62E+19 n = -1.25 E = .00 }
8f: 2 H + CO2 -> H2 + CO2 { A = 5.50E+20 n = -2.00 E = .00 }
9f: H + OH + M2 -> H2O + M2 { A = 4.40E+22 n = -2.00 E = .00 }
10f: H + O + M3 -> OH + M3 { A = 9.43E+18 n = -1.00 E = .00 }
11f: O + O + M4 -> O2 + M4 { A = 1.20E+17 n = -1.00 E = .00 }
12f: H + O2 + M5 -> HO2 + M5 { Ai= 5.12E+12 ni= 0.44 Ei= .00
A = 6.33E+19 n = -1.40 E = .00
fca = 0.5 fcta = 1.0E-10
fcb = 0.5 fctb = 1.0E+10 }
13f: H2 + O2 -> HO2 + H { A = 5.92E+05 n = 2.43 E = 223.85 }
14f: 2 OH + M6 -> H2O2 + M6 { A = 2.01E+17 n = -0.58 E = -9.59
Ai= 1.11E+14 ni= -0.37 Ei= .00
fcA = 0.2654 fctA = 94
fcb = 0.7346 fctb = 1756
fcc = 1.0 fctc = 5182 }
# Reactions of HO2
15f: HO2 + H -> O + H2O { A = 3.97E+12 n = .00 E = 2.81 }
16f: HO2 + H -> OH + OH { A = 7.49E+13 n = .00 E = 1.23 }
17f: HO2 + O -> OH + O2 { A = 4.00E+13 n = .00 E = .00 }
# Baulch et al. 1994
# Hong, Vasu, Davidson, Hanson 2010
18f: HO2 + OH -> H2O + O2 { A = 2.89E+13 n = .00 E = -2.10 }
20f: HO2 + HO2 -> O2 + H2O2 { A = 1.30E+11 n = .00 E = -6.82 }
21f: HO2 + HO2 -> O2 + H2O2 { A = 3.66E+14 n = .00 E = 50.21 }
# Reactions of H2O2
22f: H2O2 + H -> HO2 + H2 { A = 6.05E+06 n = 2.00 E = 21.76 }
23f: H2O2 + H -> H2O + OH { A = 2.41E+13 n = .00 E = 16.61 }
24f: H2O2 + O -> HO2 + OH { A = 9.63E+06 n = 2.00 E = 16.61 }
# Hong, Cook, Davidson, Hanson 2010
25f: H2O2 + OH -> HO2 + H2O { A = 1.74E+12 n = .00 E = 1.33 }
26f: H2O2 + OH -> HO2 + H2O { A = 7.59E+13 n = .00 E = 29.77 }
# Reactions of CO/CO2
27f: CO + O + M7 -> CO2 + M7 { A = 1.17E+24 n = -2.79 E = 17.54
Ai= 1.36E+10 ni= .00 Ei= 9.97
fcc = 1.0 fctc = 0.0 }
28f: CO + OH -> CO2 + H { A = 8.00E+11 n = 0.14 E = 30.76 }
29f: CO + OH -> CO2 + H { A = 8.78E+10 n = 0.03 E = -0.07 }
30f: CO + O2 -> CO2 + O { A = 1.12E+12 n = .00 E = 199.58 }
31f: CO + HO2 -> CO2 + OH { A = 3.01E+13 n = .00 E = 96.23 }
# Reactions of HCO
32f: HCO + H -> CO + H2 { A = 1.20E+14 n = .00 E = .00 }
33f: HCO + O -> CO + OH { A = 3.00E+13 n = .00 E = .00 }
34f: HCO + O -> CO2 + H { A = 3.00E+13 n = .00 E = .00 }
35f: HCO + OH -> CO + H2O { A = 3.02E+13 n = .00 E = .00 }
36f: HCO + M8 -> CO + H + M8 { A = 1.87E+17 n = -1.00 E = 71.13 }
37f: HCO + H2O -> CO + H + H2O { A = 2.24E+18 n = -1.00 E = 71.13 }
# New fit to experimental data
# Colbergs & Friedrichs 2006
38f: HCO + O2 -> CO + HO2 { A = 5.31E+10 n = 0.69 E = -0.52 }
#=========================================================================#
# #
# C1 and C2 chemistry is taken from #
# #
# GRI-MECH version 3.0 #
# http://www.me.berkeley.edu/gri_mech/ #
# #
# Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty #
# Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, #
# Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin #
# #
#=========================================================================#
# Reactions of C
G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 }
G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 }
# Reactions of CH
G03f: CH + H -> C + H2 { A = 1.65E+14 n = .00 E = .00 }
G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 }
G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 }
G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 }
G07f: CH + H2 + M9 -> CH3 + M9 { A = 4.82E+25 n = -2.80 E = 2.47
Ai= 1.97E+12 ni= 0.43 Ei= -1.55
fcA = 0.422 fctA = 122
fcb = 0.578 fctb = 2535
fcc = 1.0 fctc = 9365 }
G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 }
G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 }
G10f: CH + CO + M9 -> HCCO + M9 { A = 2.69E+28 n = -3.74 E = 8.10
Ai= 5.00E+13 ni= .00 Ei= .00
fcA = 0.4243 fctA = 237
fcb = 0.5757 fctb = 1652
fcc = 1.0 fctc = 5069 }
G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 }
# Reactions of CO/HCO
G12f: CO + H2 + M9 -> CH2O + M9 { A = 5.07E+27 n = -3.42 E = 352.92
Ai= 4.30E+07 ni= 1.50 Ei= 333.05
fcA = 0.068 fctA = 197
fcb = 0.932 fctb = 1540
fcc = 1.0 fctc = 10300 }
G13f: HCO + H + M9 -> CH2O + M9 { A = 2.47E+24 n = -2.57 E = 1.78
Ai= 1.09E+12 ni= .48 Ei= -1.09
fcA = 0.2176 fctA = 271
fcb = 0.7824 fctb = 2755
fcc = 1.0 fctc = 6570 }
# Reactions T-CH2 (triplet)
G14f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69
Ai= 6.00E+14 ni= .00 Ei= .00
fcA = 0.438 fctA = 91
fcb = 0.562 fctb = 5836
fcc = 1.0 fctc = 8552 }
G15f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 }
G16f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 }
G17f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 }
G18f: T-CH2 + H2 -> H + CH3 { A = 5.00E+05 n = 2.00 E = 30.25 }
G19: T-CH2 + O2 -> CO2 + 2 H { A = 5.80E+12 n = .00 E = 6.28 }
G20f: T-CH2 + O2 -> CH2O + O { A = 2.40E+12 n = .00 E = 6.28 }
G21: T-CH2 + O2 -> OH + H + CO { A = 5.00E+12 n = .00 E = 6.28 }
G22f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 }
G23f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 }
G24f: T-CH2 + CO + M9 -> CH2CO + M9 { A = 2.69E+33 n = -5.11 E = 29.69
Ai= 8.10E+11 ni= .50 Ei= 18.87
fcA = 0.4093 fctA = 275
fcb = 0.5907 fctb = 1226
fcc = 1.0 fctc = 5185 }
G25f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 }
G26f: 2 T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 }
G27: 2 T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 }
# Reactions of S-CH2 (singlet)
G28f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 }
G29f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 }
G30f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 }
G31f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 }
G32f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 }
G33f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 }
G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 }
G35f: S-CH2 + O2 -> H + OH + CO { A = 2.80E+13 n = .00 E = .00 }
G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 }
G37f: S-CH2 + H2O + M9 -> CH3OH + M9 { A = 1.88E+38 n = -6.36 E = 21.09
Ai= 4.82E+17 ni= -1.16 Ei= 4.79
fcA = 0.3973 fctA = 208
fcb = 0.6027 fctb = 3922
fcc = 1.0 fctc = 10180 }
G38f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 }
G39: S-CH2 + H2O -> H2 + CH2O { A = 6.82E+10 n = .25 E = -3.91 }
G40f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 }
G41f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 }
G42f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 }
# Reactions of CH2O
G43f: CH2O + H + M9 -> CH2OH + M9 { A = 1.27E+32 n = -4.82 E = 27.32
Ai= 5.40E+11 ni= .45 Ei= 15.06
fcA = 0.2813 fctA = 103
fcb = 0.7187 fctb = 1291
fcc = 1.0 fctc = 4160 }
G44f: CH2O + H + M9 -> CH3O + M9 { A = 2.20E+30 n = -4.80 E = 23.26
Ai= 5.40E+11 ni= .45 Ei= 10.88
fcA = 0.242 fctA = 94
fcb = 0.758 fctb = 1555
fcc = 1.0 fctc = 4200 }
G45f: CH2O + H -> HCO + H2 { A = 5.74E+07 n = 1.90 E = 11.47 }
G46f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 }
G47f: CH2O + OH -> HCO + H2O { A = 3.43E+09 n = 1.18 E = -1.87 }
G48f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 }
G49f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 }
G50f: CH2O + CH -> CH2CO + H { A = 9.46E+13 n = .00 E = -2.16 }
# Reactions of CH3
# Zero Pressure: New fit to experimental data
# High Pressure: Harding et al. 2005
# Fall off: As in GRI-Mech 3.0
G51f: CH3 + H + M9 -> CH4 + M9 { A = 3.47E+38 n = -6.30 E = 21.23
Ai= 6.92E+13 ni= 0.18 Ei= .00
fcA = 0.217 fctA = 74
fcb = 0.783 fctb = 2941
fcc = 1.0 fctc = 6964 }
G52f: CH3 + O -> CH2O + H { A = 5.06E+13 n = .00 E = .00 }
G53: CH3 + O -> H + H2 + CO { A = 3.37E+13 n = .00 E = .00 }
G54f: CH3 + OH + M9 -> CH3OH + M9 { A = 4.00E+36 n = -5.92 E = 13.14
Ai= 2.79E+18 ni= -1.43 Ei= 5.57
fcA = 0.588 fctA = 195
fcb = 0.412 fctb = 5900
fcc = 1.0 fctc = 6394 }
G55f: CH3 + OH -> T-CH2 + H2O { A = 5.60E+07 n = 1.60 E = 22.68 }
G56: CH3 + OH -> H2 + CH2O { A = 8.00E+09 n = .00 E = -7.34 }
G57f: CH3 + OH -> S-CH2 + H2O { A = 6.44E+17 n = -1.34 E = 5.93 }
# Petersen et al. 2007
G58f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 }
G59f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 }
G60f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36
Ai= 1.01E+08 ni= 1.63 Ei= .00
fca = 0.955 fcta = 880.1
fcb = 0.045 fctb = 2.5E+9
fcc = 1 fctc = 1.786E+09 }
G61f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 }
G62 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 }
G63 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 }
G64 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 }
G65f: CH3 + HO2 -> CH3O + OH { A = 1.00E+13 n = .00 E = .00 }
G66f: CH3 + HO2 -> CH4 + O2 { A = 3.61E+12 n = .00 E = .00 }
G67f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 }
G68f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 }
G69f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 }
G70f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 }
G71f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 }
G72f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 }
G73f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 }
G74f: 2 CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 }
# Reactions of CH3O/CH2OH
G75f: CH3O + H + M9 -> CH3OH + M9 { A = 4.66E+41 n = -7.44 E = 58.91
Ai= 2.43E+12 ni= .52 Ei= 0.21
fcA = 0.30 fctA = 100
fcb = 0.70 fctb = 90000
fcc = 1.0 fctc = 10000 }
G76f: CH3O + H -> CH2OH + H { A = 4.15E+07 n = 1.63 E = 8.05 }
G77f: CH3O + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 }
G78f: CH3O + H -> CH3 + OH { A = 1.50E+12 n = .50 E = -0.46 }
G79f: CH3O + H -> S-CH2 + H2O { A = 2.62E+14 n = -0.23 E = 4.48 }
G80f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
G81f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
G82f: CH3O + O2 -> CH2O + HO2 { A = 4.28E-13 n = 7.60 E = -14.77 }
G83f: CH2OH + H + M9 -> CH3OH + M9 { A = 4.36E+31 n = -4.65 E = 21.26
Ai= 1.06E+12 ni= .50 Ei= 0.36
fcA = 0.400 fctA = 100
fcb = 0.600 fctb = 9000
fcc = 1.0 fctc = 10000 }
G84f: CH2OH + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 }
G85f: CH2OH + H -> CH3 + OH { A = 1.65E+11 n = .65 E = -1.19 }
G86f: CH2OH + H -> S-CH2 + H2O { A = 3.28E+13 n = -0.09 E = 2.55 }
G87f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
G88f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
G89f: CH2OH + O2 -> CH2O + HO2 { A = 1.80E+13 n = .00 E = 3.77 }
# Reactions of CH4
G90f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 }
G91f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 }
G92f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 }
G93f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 }
G94f: CH4 + T-CH2 -> 2 CH3 { A = 2.46E+06 n = 2.00 E = 34.60 }
G95f: CH4 + S-CH2 -> 2 CH3 { A = 1.60E+13 n = .00 E = -2.39 }
# Reactions of CH3OH
G96f: CH3OH + H -> CH2OH + H2 { A = 1.70E+07 n = 2.10 E = 20.38 }
G97f: CH3OH + H -> CH3O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 }
G98f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 }
G99f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
G100f: CH3OH + OH -> CH2OH + H2O { A = 1.44E+06 n = 2.00 E = -3.52 }
G101f: CH3OH + OH -> CH3O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 }
G102f: CH3OH + CH3 -> CH2OH + CH4 { A = 3.00E+07 n = 1.50 E = 41.59 }
G103f: CH3OH + CH3 -> CH3O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 }
# Reactions of C2H
G104f: C2H + H + M9 -> C2H2 + M9 { A = 2.60E+33 n = -4.80 E = 7.95
Ai= 1.00E+17 ni= -1.00 Ei= .00
fcA = 0.3536 fctA = 132
fcb = 0.6464 fctb = 1315
fcc = 1.0 fctc = 5566 }
G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 }
G106f: C2H + OH -> H + HCCO { A = 2.00E+13 n = .00 E = .00 }
G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 }
# New fit to experiment
G108f: C2H + H2 -> C2H2 + H { A = 3.31E+06 n = 2.26 E = 3.77 }
# Reactions of HCCO
G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 }
G110f: HCCO + O -> H + 2 CO { A = 1.00E+14 n = .00 E = .00 }
# Eiteneer & Frenklach 2003
G111f: HCCO + O2 -> OH + 2 CO { A = 4.20E+10 n = .00 E = 3.57 }
G112f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 }
G113f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 }
G114f: 2 HCCO -> C2H2 + 2 CO { A = 1.00E+13 n = .00 E = .00 }
# Reactions of C2H2
# Miller & Klippenstein 2004
G115f: C2H2 + H + M9 -> C2H3 + M9 { A = 6.34E+31 n = -4.66 E = 15.82
Ai= 1.71E+10 ni= 1.27 Ei= 11.33
fcA = 0.2122 fctA =-10212
fcb = 0.00 fctb = 1
fcc = 0.00 fctc = 1 }
# Eiteneer & Frenklach 2003
G116f: C2H2 + O -> HCCO + H { A = 8.10E+06 n = 2.00 E = 7.95 }
G117f: C2H2 + O -> T-CH2 + CO { A = 1.25E+07 n = 2.00 E = 7.95 }
# Tsang & Hampson 1986
# Modified for Collision Limit
G118f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 }
# Senosiain, Klippenstein & Miller 2005
G119f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 }
G120f: C2H2 + OH -> HCCOH + H { A = 2.41E+06 n = 2.00 E = 53.19 }
G121f: C2H2 + OH -> CH2CO + H { A = 7.53E+06 n = 1.55 E = 8.81 }
G122f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
# Reactions of CH2CO/HCCOH
G123f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 }
# Lee & Bozzelli 2002
G124f: CH2CO + H -> CH3 + CO { A = 1.50E+09 n = 1.38 E = 2.57 }
G125f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 }
G126f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 }
G127f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 }
G128f: HCCOH + H -> CH2CO + H { A = 1.00E+13 n = .00 E = .00 }
# Reactions of C2H3
G129f: C2H3 + H + M9 -> C2H4 + M9 { A = 1.40E+30 n = -3.86 E = 13.89
Ai= 6.08E+12 ni= 0.27 Ei= 1.17
fcA = 0.218 fctA = 207.5
fcb = 0.782 fctb = 2663
fcc = 1.0 fctc = 6095 }
G130f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
# Harding, Klippenstein & Georgievskii 2005
G131f: C2H3 + O -> CH2CHO { A = 1.03E+13 n = 0.21 E = -1.79 }
G132f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
G133f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
G134f: C2H3 + O2 -> CH2CHO + O { A = 3.03E+11 n = 0.29 E = 0.05 }
G135f: C2H3 + O2 -> HCO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 }
# Reactions of CH2CHO
# Senosiain, Klippenstein & Miller 2006
G136f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 206.93 }
G137f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 }
# Same as for C2H5 + O
G138f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 }
G139 : CH2CHO + O2 -> OH + CO + CH2O { A = 1.81E+10 n = .00 E = 0.00 }
G140 : CH2CHO + O2 -> OH + 2 HCO { A = 2.35E+10 n = .00 E = 0.00 }
G141f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 }
G142f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 }
G143f: CH2CHO + OH -> H2O + CH2CO { A = 1.20E+13 n = .00 E = 0.00 }
G144f: CH2CHO + OH -> HCO + CH2OH { A = 3.01E+13 n = .00 E = 0.00 }
# Reactions of CH3CHO
# Baulch et al. 2005 - HPL - Backward
# Modified for collision limit
G145f: CH3 + HCO -> CH3CHO { A = 5.00E+13 n = .00 E = .00 }
G146f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 }
G147f: CH3CHO + H -> CH2CHO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 }
G148 : CH3CHO + H -> CH3 + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 }
G149 : CH3CHO + O -> CH3 + CO + OH { A = 2.92E+12 n = .00 E = 7.57 }
G150 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 }
G151 : CH3CHO + OH -> CH3 + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 }
G152 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 }
G153 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 }
# Reactions of C2H4
# Pilla, Davidson, Hanson 2010
G154 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 5.50E+14 n = .00 E = 226.97 }
# Miller & Klippenstein 2004
G155f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.03E+39 n = -6.64 E = 24.14
Ai= 1.37E+09 ni= 1.46 Ei= 5.67
fcA = 1.569 fctA = 299
fcb =-0.569 fctb =-9147
fcc = 1.0 fctc = 152.4 }
# Huynh, Panasewicz, Ratkiewicz, Truong 2007
# Closer to the recommendation of Baulch et al. 2005
G156f: C2H4 + H -> C2H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 }
# Nguyen, Vereecken, Hou, Nguyen, Peeters 2005
G157f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 }
G158f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 }
G159f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 }
# Vasu, Hong, Davidson, Hanson, Golden 2010
G160f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
# Senosiain, Klippenstein & Miller 2006
G161f: C2H4 + OH -> C2H5O { A = 3.75E+36 n = -7.80 E = 29.54 }
G162f: C2H4 + CH3 -> C2H3 + CH4 { A = 2.27E+05 n = 2.00 E = 38.49 }
G163f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02
Ai= 2.55E+06 ni= 1.60 Ei= 23.85
fcA = 0.8106 fctA = 277
fcb = 0.1894 fctb = 8748
fcc = 1.0 fctc = 7891 }
# Reactions of C2H5
G164f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97
Ai= 5.21E+17 ni= -0.99 Ei= 6.61
fcA = 0.1578 fctA = 125
fcb = 0.8422 fctb = 2219
fcc = 1.0 fctc = 6882 }
G165f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 }
# Zhu, Xu & Lin 2004
G166f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 }
# Harding, Klippenstein & Georgievskii 2005
G167f: C2H5 + O -> C2H5O { A = 3.17E+13 n = 0.03 E = -1.65 }
# Curran 2006
G168f: C2H5O -> CH3 + CH2O { A = 1.32E+20 n = -2.02 E = 86.82 }
G169f: C2H5O -> CH3CHO + H { A = 5.45E+15 n = -0.69 E = 93.01 }
# Baulch et al. 2005
G170f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 }
# Miller, Klippenstein & Robertson 2000
G171f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
# Oehlschlaeger et al. 2005
G172f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04
Ai= 1.29E+37 ni= -5.84 Ei= 407.47
fcA = 0.69 fctA = 50
fcb = 0.31 fctb = 3000
fcc = 1.0 fctc = 9000 }
# Reactions of C2H6
# Oehlschlaeger et al. 2005
G173f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01
Ai= 1.88E+50 ni= -9.72 Ei= 449.12
fcA = 0.61 fctA = 100
fcb = 0.39 fctb = 1900
fcc = 1.0 fctc = 6000 }
# Chakraborty, Zhao, Lin, & Truhlar 2006
# Fit 500-2000K
G174f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
# Huynh, Zhang, Truong 2008
G175f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
# Krasnoperov & Michael 2004
G176f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
G177f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 }
# Baulch et al. 2005
G178f: C2H6 + CH3 -> C2H5 + CH4 { A = 8.43E+14 n = .00 E = 93.12 }
# Reactions of N-C3H7/I-C3H7
# From Tsang 1988
G179f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52
Ai= 3.61E+13 ni= .00 Ei= .00
fcA = 0.685 fctA = 369
fcb = 0.315 fctb = 3285
fcc = 1.0 fctc = 6667 }
G180f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13
Ai= 2.40E+13 ni= .00 Ei= .00
fcA = 0.502 fctA = 1314
fcb = 0.498 fctb = 1314
fcc = 1.0 fctc = 50000 }
G181f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 }
G182f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 }
G183f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 }
G184f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 }
G185f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 }
G186f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 }
G187f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
G188f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
# DeSain, Miller, Klippenstein & Taatjes 2003
G189f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 }
G190f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 }
# Knyazev & Slagle 2001 - Total rate
# Shafir, Slagle & Knyazev 2003 - Branching ratio
G193f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
# Curran 2006 - HPL
G195f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29
Ai= 2.50E+11 ni= 0.51 Ei= 10.96
fcA = 0.0 fctA = 1000
fcb = 1.0 fctb = 1310
fcc = 1.0 fctc = 48097 }
G196f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75
Ai= 4.24E+11 ni= 0.51 Ei= 5.15
fcA = 0.0 fctA = 1000
fcb = 1.0 fctb = 645.4
fcc = 1.0 fctc = 6844.3 }
# Reactions of C3H8
# Carstensen & Dean 2009
G201f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 }
G202f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 }
G203f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
G204f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 08.81 }
# Sivaramkrishnan, Srinivasan, Su, Michael 2009
G205f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 }
G206f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 }
G207f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
G208f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 }
G209f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 }
G210f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 }
#=========================================================================#
# #
# C1, C2, and C3 chemistry taken from #
# #
# "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" #
# B. Eiteneer and M. Frenklach #
# Int. J. Chem. Kinet. 35, 391:414 (2003) #
# #
#=========================================================================#
# Reactions of C2H2
# Laskin & Wang 1999
R001f: C2H2 + M9 -> H2C2 + M9 { A = 2.45E+15 n = -0.64 E = 207.94 }
R002f: H2C2 + O2 -> T-CH2 + CO2 { A = 3.30E+12 n = .00 E = .00 }
R003f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 }
# Yu & Muckerman 2005
# Rate at T=1000K
R004f: C2H2 + S-CH2 -> C3H3 + H { A = 1.90E+14 n = .00 E = .00 }
# Miller, Senosiain, Klippenstein, Georgievskii 2008
# Refitted 800K-2500K
# Almost pressure indep => Rate 1bar
R005f: P-C3H4 + H -> C2H2 + CH3 { A = 3.46E+12 n = 0.44 E = 22.86 }
R006f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 }
# P=1bar
R007f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 }
# P=10bar
#007f: C2H2 + CH3 -> S-C3H5 { A = 2.23E+43 n = -9.62 E = 84.46 }
# Ceursters, Nguyen, Peeters, Nguyen 2000
R008f: C2H2 + C2H -> N-C4H3 { A = 7.80E+13 n = .00 E = .00 }
R009f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 }
# Reactions of C2H3
R010f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
R011f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 }
R012f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 }
# Stoliarov et al. 2002
# Indep of pressure
R013f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 }
# Rates fitted at 1.33 bar - 500K to 2400K
R014f: C3H6 -> C2H3 + CH3 { A = 4.04E+42 n = -7.67 E = 467.90 }
R015f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 }
# Harding, Klippenstein, & Georgievskii 2007
# -> High pressure limit
# Stoliarov et al. 2002
# -> Fall-off at 1.33bar - 900K to 3000K
R016f: A-C3H5 + H -> C3H6 { A = 5.93E+54 n =-11.76 E = 98.53 }
# Reaction of C2H
R017f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 }
# Reactions of C2O
R018f: C2O + H -> CH + CO { A = 5.00E+13 n = .00 E = .00 }
R019f: C2O + O -> CO + CO { A = 5.00E+13 n = .00 E = .00 }
R020f: C2O + OH -> H + CO + CO { A = 2.00E+13 n = .00 E = .00 }
R021f: C2O + O2 -> O + CO + CO { A = 2.00E+13 n = .00 E = .00 }
# Reactions of HCCO
R022f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 }
R023f: HCCO + OH -> C2O + H2O { A = 3.00E+13 n = .00 E = .00 }
R024f: HCCO + OH -> 2 HCO { A = 1.00E+13 n = .00 E = .00 }
# Reactions of CH2CO
R025f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 }
R026f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 }
R027f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 }
# Woods & Haynes 1994
R028f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 }
R029f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 }
# Reactions of CH2CHO
R030f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 }
# Reactions of C2H4
R031f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 }
R032f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
# Wang 2001
R033 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
# Reactions of C2H5
R034f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 }
R035f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 }
R036f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 }
# Ludwig et al. .2006
R037f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 }
# Carstensen & Dean 2005
R038f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 }
# Reactions of C3H2
R039f: C3H2 + O -> C3H2O { A = 1.36E+14 n = .00 E = .00 }
R040f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 }
R041f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 }
R042f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 }
R043f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
R044f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 }
R045f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 }
# Reactions of C3H2O
# Estimated
R046f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 }
# From P-C3H4 + H
R200f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 }
# Taken from CH3CHO
R047 : C3H2O + H -> C2H + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 }
R048 : C3H2O + O -> C2H + CO + OH { A = 2.92E+12 n = .00 E = 7.57 }
R049 : C3H2O + O2 -> C2H + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 }
R050 : C3H2O + OH -> C2H + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 }
R051 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 }
R052 : C3H2O + CH3 -> C2H + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 }
# Reactions of C3H3
# 2x rate for C2H3+H
R053f: C3H2 + H + M9 -> C3H3 + M9 { A = 2.80E+30 n = -3.86 E = 13.89
Ai= 1.02E+13 ni= .27 Ei= 1.17
fcA = 0.218 fctA = 207.5
fcb = 0.782 fctb = 2663
fcc = 1.0 fctc = 6095 }
# Miller & Klippenstein 2003 (1bar)
# P=1bar
R054f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 }
R055f: C3H3 + H -> P-C3H4 { A = 7.94E+29 n = -5.06 E = 20.34 }
R056f: C3H3 + H -> A-C3H4 { A = 3.16E+29 n = -5.00 E = 19.71 }
# P=10bar
#054f: C3H3 + H -> C3H2 + H2 { A = 3.31E+13 n = 0.20 E = 73.55 }
#055f: C3H3 + H -> P-C3H4 { A = 1.07E+24 n = -3.15 E = 13.64 }
#056f: C3H3 + H -> A-C3H4 { A = 8.71E+23 n = -3.20 E = 13.62 }
# Adapted from C2H2 + OH
R057f: C3H3 + OH -> C2H3CHO { A = 7.53E+06 n = 1.55 E = 8.81 }
R058f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
# 1/2 rate for C2H4+OH
R059f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 }
R060f: C3H3 + OH -> CH2O + C2H2 { A = 1.88E+36 n = -7.80 E = 29.54 }
# Lee, Nam & Choi 2006
# Kwon, Nam, Youn, Joo, Lee, & Choi 2006
# Slagle, Gmurczyk, Batt & Gutman 1991
R061f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 }
# Hahn, Klippenstein, Miller 2001
R062f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 }
R063 : C3H3 + HO2 -> OH + CO + C2H3 { A = 8.00E+11 n = .00 E = .00 }
# Wang 2001
R064f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
R065f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
R066f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 }
R067f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
R068f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
R069f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
# Miller, Melius 1992
R070f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 }
# Reactions of C3H4
# Miller & Klippenstein 2003 (1bar)
# P=1bar
R071f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 }
# P=10bar
#071f: A-C3H4 -> P-C3H4 { A = 4.79E+48 n =-10.00 E = 371.06 }
# Miller, Senosiain, Klippenstein, Georgievskii 2008
# Refitted 800K-2500K
# Almost pressure indep => Rate 1bar
R073f: A-C3H4 + H -> P-C3H4 + H { A = 2.47E+15 n = -0.33 E = 26.93 }
# P=1bar
R074f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 }
R075f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 }
R076f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 }
R077f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 }
# P=10bar
#074f: A-C3H4 + H -> A-C3H5 { A = 2.59E+45 n = -9.37 E = 83.83 }
#075f: A-C3H4 + H -> T-C3H5 { A = 1.24E+51 n =-11.59 E = 73.98 }
#076f: P-C3H4 + H -> T-C3H5 { A = 1.04E+51 n =-11.46 E = 73.95 }
#077f: P-C3H4 + H -> S-C3H5 { A = 1.92E+50 n =-11.81 E = 69.83 }
# 1/2 the rate for C2H6
R078f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 }
R079f: P-C3H4 + O -> C3H3 + OH { A = 4.49E+07 n = 1.92 E = 23.81 }
R080f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 }
R081f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 4.22E+14 n = .00 E = 93.12 }
R082f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 }
# Same as for C2H4
R083f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 }
R084f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 }
R085f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 2.27E+05 n = 2.00 E = 38.49 }
R086f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 }
# Nguyen, Peeters & Vereecken 2006
# Total rate assigned
R087f: A-C3H4 + O -> CH2CO + T-CH2 { A = 9.63E+06 n = 2.05 E = 0.75 }
# Adapted from C2H2+O
# 1/2 of the rate
R088f: P-C3H4 + O -> HCCO + CH3 { A = 4.05E+06 n = 2.00 E = 7.95 }
R089f: P-C3H4 + O -> C2H4 + CO { A = 6.25E+06 n = 2.00 E = 7.95 }
R090f: A-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 }
R091f: P-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 }
# From C2H2 + OH
R092f: P-C3H4 + OH -> HCCOH + CH3 { A = 2.41E+06 n = 2.00 E = 53.19 }
R093f: P-C3H4 + OH -> CH2CO + CH3 { A = 7.53E+06 n = 1.55 E = 8.81 }
R094f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
# Reactions of C2H3CHO
# Baulch et al. 2005 - adapted from CH3CHO
R095 : C2H3CHO + H -> C2H3 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 }
R096 : C2H3CHO + O -> C2H3 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 }
R097 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 }
R098 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 }
R099 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 }
# Reactions of C3H5
# Davis, Law, Wang 1999 (1bar)
R100f: A-C3H5 -> T-C3H5 { A = 7.06E+56 n =-14.08 E = 317.43 }
R101f: A-C3H5 -> S-C3H5 { A = 5.00E+51 n =-13.02 E = 306.69 }
R102f: T-C3H5 -> S-C3H5 { A = 1.50E+48 n =-12.71 E = 225.52 }
# Klippenstein, Harding, Georgievskii, Miller 2008
# Fitted 400K-2500K
R103f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 }
# Tsang 1991
R104f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 }
R105f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 }
R106f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 }
R107f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 }
# NC7 mechanism from LLNL
R108f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 1.00E+12 n = .00 E = .00 }
# Lee & Bozzelli 2005
R109f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 }
R110f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 }
R111 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
R112f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 }
# From C2H5+O
# Estimated from collision limit
R113f: A-C3H5 + O -> C3H5O { A = 2.00E+14 n = .00 E = .00 }
R114f: A-C3H5 + OH -> C2H3CHO + H2 { A = 4.20E+32 n = -5.16 E = 126.05 }
R115f: A-C3H5 + HCO -> C3H6 + CO { A = 6.00E+13 n = .00 E = .00 }
R116f: A-C3H5 + HO2 -> C3H6 + O2 { A = 2.66E+12 n = .00 E = .00 }
# From A1CH2+HO2
R117f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
# Reactions of T-C3H5
R119f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 }
R120f: T-C3H5 + O -> CH3 + CH2CO { A = 6.00E+13 n = .00 E = .00 }
R121 : T-C3H5 + OH -> CH3 + CH2CO + H { A = 5.00E+12 n = .00 E = .00 }
R122 : T-C3H5 + HO2 -> CH3 + CH2CO + OH { A = 2.00E+13 n = .00 E = .00 }
R123f: T-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 }
R124f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 }
# Reactions of S-C3H5
R125f: S-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 }
R126f: S-C3H5 + O -> C2H4 + HCO { A = 6.00E+13 n = .00 E = .00 }
R127 : S-C3H5 + OH -> C2H4 + HCO + H { A = 5.00E+12 n = .00 E = .00 }
R128 : S-C3H5 + HO2 -> C2H4 + HCO + OH { A = 2.00E+13 n = .00 E = .00 }
R129f: S-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 }
R130f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 }
# Adapted from C2H5/C2H3+O2
R131f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
R132f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
R133 : T-C3H5 + O2 -> CH3 + CO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 }
R134f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.58E+16 n = -1.39 E = 4.25 }
# Reactions of C3H5O
# NC7 path from LLNL
R135f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 }
R136f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 }
R137f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 }
# Reactions of C3H6
R138f: C3H6 + H -> C2H4 + CH3 { A = 8.00E+21 n = -2.39 E = 46.78 }
# Adapted from C2H4
R139f: C3H6 + O -> CH2CHO + CH3 { A = 5.09E+07 n = 1.66 E = 2.75 }
R140f: C3H6 + O -> C2H5 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 }
R141f: C3H6 + O -> C2H3CHO + 2H { A = 3.83E+09 n = 0.88 E = 4.77 }
# Carstensen & Dean 2009
R142f: C3H6 + H -> A-C3H5 + H2 { A = 2.03E+06 n = 2.28 E = 19.75 }
# Rate from C3H8 + X (x0.5)
R143f: C3H6 + O -> A-C3H5 + OH { A = 9.95E+04 n = 2.68 E = 15.55 }
R144f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
R145f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
# From C2H4 (x0.25)
R146f: C3H6 + H -> T-C3H5 + H2 { A = 3.18E+04 n = 2.75 E = 48.74 }
R147f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 5.68E+05 n = 2.00 E = 38.49 }
# From C2H4 (x0.5)
R148f: C3H6 + H -> S-C3H5 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
R149f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 }
# Zador, Jasper, Miller 2009
# Vasu, Hong, Davidson, Hanson 2010
R150f: C3H6 + OH -> A-C3H5 + H2O { A = 1.89E+05 n = 2.50 E = 2.80 }
R151f: C3H6 + OH -> T-C3H5 + H2O { A = 4.67E+04 n = 2.47 E = 7.31 }
R152f: C3H6 + OH -> S-C3H5 + H2O { A = 5.07E+03 n = 2.85 E = 8.85 }
#==========================================================================#
# #
# Diacetylene Chemistry #
# #
# "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" #
# Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno #
# Combustion and Flame 130:62-82 (2002) #
# #
#==========================================================================#
# Reactions of C4H
# From C2H
H01f: C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 }
# Reactions of C4H2
# Adapted from C2H2
H02f: C4H + H -> C4H2 { A = 6.00E+13 n = .00 E = .00 }
H03f: C4H2 + H -> C4H + H2 { A = 3.20E+09 n = 1.80 E = 125.97 }
H04f: C4H2 + H2 -> C4H4 { A = 4.00E+14 n = .00 E = 225.52 }
H05 : C4H2 + C4H2 -> C8H2 + H + H { A = 1.51E+14 n = .00 E = 234.30 }
H06f: C4H2 + C4H2 -> C8H2 + H2 { A = 1.51E+13 n = .00 E = 178.66 }
H07f: C4H2 + O2 -> HCCO + HCCO { A = 9.56E+12 n = .00 E = 130.12 }
# From C2H2 - Recombined
H08f: C4H2 + O -> C3H2 + CO { A = 2.06E+07 n = 2.00 E = 7.95 }
# Klippenstein & Miller 2005
# Refitted
H09f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33
A = 2.30E+45 n = -8.10 E = 10.49
fcA = 0.0748 fctA = -4216
fcB = 0.0 fctB = 1
fcc = 0.0 fctc = 1 }
H10f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 }
# Senosiain, Klippenstein & Miller 2007
# Lumping: C4H2O+H = C3H3+CO
H11f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 }
H12f: C4H2 + OH -> C3H3 + CO { A = 3.30E+12 n = -0.25 E = 9.94 }
# Reactions of C4H3
# Wang & Frenklach 1994 ??
H13f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 }
H14f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 }
H15f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.68 }
H16f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 }
H17f: N-C4H3 + H -> C2H2 + C2H2 { A = 6.30E+25 n = -3.34 E = 41.88 }
H18f: I-C4H3 + H -> C2H2 + C2H2 { A = 2.80E+23 n = -2.55 E = 45.10 }
# From C2H3+X
H19f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 }
H20f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
H21f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 }
H22f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
H23f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
H24f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
H25f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 }
H26f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 }
# From C3H3 + O2
H27f: I-C4H3 + O2 -> HCO + C2H2 + CO { A = 1.70E+05 n = 1.70 E = 6.28 }
# Reactions of C4H4
# From C2H4+X
H28f: C4H4 + H -> N-C4H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 }
H29f: C4H4 + H -> I-C4H3 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
H30f: C4H4 + OH -> N-C4H3 + H2O { A = 6.55E-02 n = 4.20 E = -3.60 }
H31f: C4H4 + OH -> I-C4H3 + H2O { A = 3.28E-02 n = 4.20 E = -3.60 }
H32f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 }
H33f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 5.68E+04 n = 2.00 E = 38.49 }
# From C2H2 (x1/2)
H34f: C4H4 + O -> A-C3H4 + CO { A = 6.25E+06 n = 2.00 E = 7.95 }
# From C2H4 (x1/2)
H35f: C4H4 + O -> C3H2 + CH2O { A = 3.58E+04 n = 2.47 E = 3.89 }
H36f: C4H4 + O -> C3H3 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 }
# Reactions of C6H2 & C8H2
# Ceursters, Nguyen, Peeters, Nguyen 2000
H37f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
H38f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
H39f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
H40f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
#==========================================================================#
# #
# Butadiene Chemistry #
# #
# "Detailed kinetic modelling of butadiene Oxidation at high temperatures" #
# A. Laskin, H. Wang, C. Law. #
# Int. J. Chem. Kinet. 2000. 32-589 #
# #
#==========================================================================#
B00f: H2C2 + C2H4 -> C4H6 { A = 1.00E+12 n = .00 E = .00 }
# From C2H2 + CH2
B01f: H2C2 + C2H2 -> C4H4 { A = 1.90E+14 n = .00 E = .00 }
# Miller, Klippenstein & Robertson 2000
B02f: C2H3 + C2H2 -> N-C4H5 { A = 1.32E+12 n = 0.16 E = 34.78 }
# Bauclh et al. 2005
# Full rate to addition
B04f: 2 C2H3 -> C4H6 { A = 8.43E+13 n = .00 E = .00 }
# Wang & Frenklach 1997
B05f: 2 C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 }
B06f: 2 C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 }
B07f: 2 C2H3 -> C2H2 + C2H4 { A = 9.60E+11 n = .00 E = .00 }
B08f: C3H3 + CH3 + M9 -> C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89
Ai= 1.50E+12 ni= .00 Ei= .00
fcA = 0.825 fctA = 1340.6
fcb = 0.175 fctb = 60000
fcc = 1.0 fctc = 9769.8 }
B09f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 }
# Wang & Frenklach 1997
B10f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 }
B11f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 }
B12f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 }
# Lumping species 12-C4H6 into C4H6
B14f: P-C3H4 + CH3 -> C4H6 + H { A = 8.94E+07 n = 1.14 E = 51.80 }
B15f: A-C3H4 + CH3 -> C4H6 + H { A = 2.83E+08 n = 1.06 E = 46.70 }
B16f: C4H6 + H -> N-C4H5 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 }
B17f: C4H6 + H -> I-C4H5 + H2 { A = 6.65E+05 n = 2.53 E = 38.66 }
# Estimated from backward reaction
B18f: N-C4H5 + OH -> C4H6 + O { A = 2.20E+11 n = .00 E = .00 }
B19f: C4H6 + O -> I-C4H5 + OH { A = 7.50E+06 n = 1.90 E = 15.65 }
B20f: C4H6 + OH -> N-C4H5 + H2O { A = 6.20E+06 n = 2.00 E = 14.35 }
B21f: C4H6 + OH -> I-C4H5 + H2O { A = 3.10E+06 n = 2.00 E = 1.80 }
B22f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 2.00E+14 n = .00 E = 95.54 }
B23f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 1.00E+14 n = .00 E = 82.84 }
B24f: C4H6 + C2H3 -> N-C4H5 + C2H4 { A = 5.00E+13 n = .00 E = 95.54 }
B25f: C4H6 + C2H3 -> I-C4H5 + C2H4 { A = 2.50E+13 n = .00 E = 82.84 }
# From C2H4 + O
B28 : C4H6 + O -> A-C3H5 + CO + H { A = 7.66E+09 n = 0.88 E = 4.77 }
B29f: C4H6 + O -> P-C3H4 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 }
B30f: C4H6 + O -> A-C3H5 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 }
# From C2H4 + OH
B31f: C4H6 + OH -> A-C3H5 + CH2O { A = 3.75E+36 n = -7.80 E = 29.54 }
# Wang & Frenklach 1994
B32f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 }
B33f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 }
# Wang & Frenklach 1994
B34f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.30 }
# Wang & Frenklach 1997
B35f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 }
B36f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 }
B37f: N-C4H5 + OH -> C4H4 + H2O { A = 2.00E+12 n = .00 E = .00 }
B38f: N-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 }
B39f: N-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
B40f: N-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 }
# From C2H3 + O
B99f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
# From C2H3 + O2
B41f: N-C4H5 + O2 -> C4H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
B42 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 }
B43f: N-C4H5 + O2 -> HCO + C2H3CHO { A = 4.58E+16 n = -1.39 E = 4.25 }
B44f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 }
B45f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 }
B46f: I-C4H5 + OH -> C4H4 + H2O { A = 4.00E+12 n = .00 E = .00 }
B47f: I-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 }
B48f: I-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 }
B49f: I-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
B50f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 2.16E+10 n = .00 E = 10.46 }
# From C2H5 + O
B51f: I-C4H5 + O -> C3H3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 }
B52f: N-C4H5 + C2H3 -> A1-C6H6 + H2 { A = 1.84E-13 n = 7.07 E = -15.11 }
#==========================================================================#
# #
# Reduced Heptane mechanism #
# Lawrence Livermore n-Heptane Mechanism - ver 2b #
# #
# "A Comprehensive Modeling Study of n-Heptane Oxidation" #
# Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. #
# Combustion and Flame 114:149-177 (1998). #
# #
# UCRL-WEB-204236 - Review and release date: May 19, 2004. #
# #
#==========================================================================#
# ------------------- HIGH TEMPERATURE -------------------- #
# ---------------------- 14 Species ----------------------- #
# --------------------- 72 Reactions ---------------------- #
# Reactions of N-C7H16
HP00 : N-C7H16 -> C5H11 + C2H5 { A = 8.10E+77 n =-17.62 E = 503.75 }
HP01 : N-C7H16 -> P-C4H9 + N-C3H7 { A = 1.42E+78 n =-17.71 E = 505.01 }
HP02 : N-C7H16 + H -> C7H15 + H2 { A = 1.75E+06 n = 2.60 E = 18.25 }
HP03 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 }
HP04 : N-C7H16 + OH -> C7H15 + H2O { A = 7.40E+08 n = 1.50 E = 1.08 }
HP05 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 }
HP06 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 }
HP07 : C7H15 + H -> N-C7H16 { A = 1.21E+81 n =-19.78 E = 163.27 }
HP08 : C7H15 + HO2 -> N-C7H16 + O2 { A = 1.16E+08 n = 0.98 E = -6.40 }
# Reactions of C7H15
HP09 : C7H15 -> C5H11 + C2H4 { A = 1.89E+12 n = 0.02 E = 116.25 }
HP10 : C7H15 -> P-C4H9 + C3H6 { A = 7.73E+18 n = -1.75 E = 133.78 }
HP11 : C7H15 -> N-C3H7 + P-C4H8 { A = 2.53E+18 n = -1.65 E = 132.56 }
HP12 : C7H15 -> C2H5 + C5H10 { A = 2.49E+16 n = -1.18 E = 123.50 }
HP13 : C7H15 -> C7H14 + H { A = 1.41E+15 n = -0.53 E = 156.52 }
HP14 : C7H14 + H -> C7H15 { A = 6.66E+11 n = 0.45 E = 8.43 }
HP15 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 }
HP16 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
# Reactions of C7H15O
HP17 : C7H15O -> C3H7CHO + N-C3H7 { A = 6.18E+16 n = -1.36 E = 77.48 }
HP18 : C7H15O -> C2H5 + HCO + P-C4H9 { A = 2.23E+15 n = -0.70 E = 77.85 }
HP19 : C7H15O -> CH3CHO + C5H11 { A = 8.92E+19 n = -2.03 E = 87.88 }
# Reactions of C7H14
HP20 : C7H14 -> C4H7 + N-C3H7 { A = 1.19E+22 n = -1.87 E = 308.01 }
HP21 : C7H14 -> P-C4H9 + A-C3H5 { A = 1.08E+03 n = 3.77 E = 278.43 }
HP22f: C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
HP23 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
HP24 : C7H14 + OH -> CH3CHO + C5H11 { A = 9.87E+22 n = -3.62 E = 12.15 }
HP25 : C7H14 + OH -> C2H5 + HCO + P-C4H9 { A = 2.07E+16 n = -1.65 E = -7.63 }
# Reactions of C7H13
HP26 : C7H13 -> A-C3H5 + P-C4H8 { A = 2.50E+13 n = .00 E = 188.28 }
HP27 : C7H13 -> C4H7 + C3H6 { A = 2.50E+13 n = .00 E = 188.28 }
# Reactions of C5H11
HP28 : C5H11 -> C2H4 + N-C3H7 { A = 7.46E+21 n = -2.61 E = 134.00 }
HP29 : C5H11 -> H + C5H10 { A = 8.46E+14 n = -0.47 E = 157.39 }
HP30 : C5H10 + H -> C5H11 { A = 7.10E+12 n = 0.12 E = 6.11 }
HP31 : C5H11 -> C3H6 + C2H5 { A = 3.15E-19 n = 8.84 E = 29.73 }
# Reactions of C5H10
HP32 : C5H10 -> C2H5 + A-C3H5 { A = 9.17E+20 n = -1.63 E = 309.57 }
HP33 : C5H10 + H -> C5H9 + H2 { A = 2.80E+13 n = .00 E = 16.74 }
HP34 : C5H10 + O -> C5H9 + OH { A = 2.54E+05 n = 2.56 E = -4.73 }
HP35 : C5H10 + OH -> C5H9 + H2O { A = 5.12E+06 n = 2.00 E = -1.25 }
# Reactions of C5H9
# Already done in NC12 chemistry
# Reactions of P-C4H9
HP36 : P-C4H9 -> P-C4H8 + H { A = 8.61E+17 n = -1.40 E = 162.80 }
HP37 : P-C4H8 + H -> P-C4H9 { A = 7.68E+12 n = 0.11 E = 6.19 }
HP38 : P-C4H9 -> C2H5 + C2H4 { A = 8.39E+14 n = -0.64 E = 112.57 }
HP39 : P-C4H9 -> C3H6 + CH3 { A = 1.00E+31 n = -5.43 E = 177.85 }
# Reactions of P-C4H8 reactions
HP40 : P-C4H8 -> A-C3H5 + CH3 { A = 5.00E+15 n = .00 E = 297.06 }
HP41 : P-C4H8 + H -> C4H7 + H2 { A = 5.00E+13 n = .00 E = 16.32 }
HP42 : P-C4H8 + OH -> C4H7 + H2O { A = 2.25E+13 n = .00 E = 9.28 }
HP43 : P-C4H8 + O2 -> C4H7 + HO2 { A = 2.70E+13 n = .00 E = 138.91 }
HP44 : P-C4H8 + HO2 -> C4H7 + H2O2 { A = 1.40E+12 n = .00 E = 62.34 }
HP45 : P-C4H8 + CH3 -> C4H7 + CH4 { A = 1.00E+11 n = .00 E = 30.54 }
HP46 : C4H7 + H -> P-C4H8 { A = 5.00E+13 n = .00 E = .00 }
HP47 : C4H7 + HO2 -> P-C4H8 + O2 { A = 3.00E+11 n = .00 E = .00 }
HP48 : P-C4H8 + O -> CH3CHO + C2H4 { A = 1.30E+13 n = .00 E = 3.56 }
HP49 : P-C4H8 + O -> C2H5 + CH3 + CO { A = 1.30E+13 n = .00 E = 3.56 }
HP50 : P-C4H8 + O -> C3H6 + CH2O { A = 7.23E+05 n = 2.34 E = -4.39 }
HP51 : P-C4H8 + O -> C2H5 + HCO + T-CH2 { A = 1.30E+13 n = .00 E = 3.56 }
HP52 : P-C4H8 + OH -> N-C3H7 + CH2O { A = 1.00E+12 n = .00 E = .00 }
HP53 : P-C4H8 + OH -> C2H6 + CH3 + CO { A = 5.00E+11 n = .00 E = .00 }
HP54 : P-C4H8 + OH -> C2H5 + CH3 + HCO { A = 1.00E+12 n = .00 E = .00 }
HP55 : P-C4H8 + OH -> C2H5 + CH3CHO { A = 1.00E+12 n = .00 E = .00 }
# Reactions of C3H7CHO
HP56 : C3H7CHO + H -> N-C3H7 + CO + H2 { A = 4.00E+13 n = .00 E = 17.57 }
HP57 : C3H7CHO + OH -> N-C3H7 + CO + H2O { A = 2.69E+10 n = .76 E = -1.42 }
HP58 : C3H7CHO + O2 -> N-C3H7 + CO + HO2 { A = 2.00E+13 n = .50 E = 176.57 }
HP59 : C3H7CHO + CH3 -> N-C3H7 + CO + CH4 { A = 1.70E+12 n = .00 E = 35.31 }
HP60 : C3H7CHO + HO2 -> N-C3H7 + CO + H2O2 { A = 2.80E+12 n = .00 E = 56.90 }
# Reactions of C4H7
# Revised C4H7 system - Exp. + Calc.
# Shestov, Popov, Slagle & Knyazev 2005
# Ismail, Georgievskii, Taatjes, et al. 2007
# Rates fitted at P=1.33bar
HP61f: C4H7 -> C4H6 + H { A = 5.01E+31 n = -5.90 E = 162.29 }
HP62f: C2H4 + C2H3 -> C4H7 { A = 1.88E+06 n = 1.84 E = 12.80 }
HP63 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 }
HP64 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 }
HP65 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 }
HP66 : C4H7 + C2H5 -> C4H6 + C2H6 { A = 3.98E+12 n = .00 E = .00 }
HP67 : C4H7 + A-C3H5 -> C4H6 + C3H6 { A = 6.31E+12 n = .00 E = .00 }
HP68 : C4H7 + HO2 -> C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 }
HP69 : C4H7 + CH3O2 -> C4H7O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
# Reactions of C4H7O
HP70 : C4H7O -> CH3CHO + C2H3 { A = 7.94E+14 n = .00 E = 79.50 }
HP71 : C4H7O -> C2H3CHO + CH3 { A = 7.94E+14 n = .00 E = 79.50 }
# ------------------- LOW TEMPERATURE -------------------- #
# ---------------------- 5 Species ----------------------- #
# -------------------- 11 Reactions ---------------------- #
/* Commented for now
# Formation of ROO
HP80: C7H15 + O2 -> C7H15O2 { A = 1.68E+13 n = -0.11 E = 1.01 }
HP81: C7H15O2 -> C7H15 + O2 { A = 1.92E+22 n = -2.11 E = 156.08 }
HP82: C7H15O2 -> C7H14OOH { A = 1.88E+05 n = 1.68 E = 79.51 }
# Reactions of QOOH
HP83: C7H14OOH -> C7H15O2 { A = 7.64E+05 n = 0.91 E = 25.45 }
HP84: C7H14OOH -> C7H14 + HO2 { A = 5.85E+03 n = 2.40 E = 64.08 }
HP85: C7H14OOH -> C7H14O + OH { A = 3.97E-10 n = 5.69 E = 1.57 }
HP86: C7H14OOH + O2 -> C7H15O4 { A = 1.51E+13 n = -0.09 E = 0.53 }
# Reactions of O2QOOH
HP87: C7H15O4 -> C7H14OOH + O2 { A = 1.71E+22 n = -2.13 E = 155.32 }
HP88: C7H15O4 -> OC7H13OOH + OH { A = 4.25E+10 n = -0.11 E = 81.48 }
# Reactions of OQ'OOH
# all products lumped
HP89: OC7H13OOH -> N-C3H7 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
# Reactions of QO
# all products lumped
HP90: C7H14O + OH -> C5H11 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
*/
#==========================================================================#
# #
# Redcued iso-Octane mechanism #
# Lawrence Livermore Iso-Octane Mechanism - ver 2e #
# #
# "A Comprehensive Modeling Study of iso-Octane Oxidation" #
# Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. #
# Combustion and Flame 129:253-280 (2002). #
# #
# UCRL-WEB-204236 - Review and release date: May 19, 2004. #
# #
#==========================================================================#
# ------------------- HIGH TEMPERATURE -------------------- #
# ---------------------- 15 Species ----------------------- #
# --------------------- 73 Reactions ---------------------- #
# Reactions of I-C8H18
IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 1.02E+49 n = -9.38 E = 404.10 }
IC01 : I-C8H18 -> I-C4H8 + I-C3H7 + CH3 { A = 5.75E+49 n = -9.66 E = 410.20 }
IC02 : I-C8H18 -> 2 T-C4H9 { A = 1.94E+57 n =-11.84 E = 414.13 }
IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 5.15E+01 n = 3.92 E = 10.16 }
IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 1.25E+04 n = 3.07 E = 5.82 }
IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 1.03E+07 n = 1.99 E = -1.19 }
IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 }
IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 }
IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 }
# Reduced by 2
IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 4.93E+10 n = 0.73 E = 70.89 }
# Reactions of C-C8H17
IC10 : C-C8H17 -> I-C4H8 + T-C4H9 { A = 4.28E+22 n = -2.81 E = 127.70 }
IC11 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 }
IC12 : C-C8H17 -> I-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 }
IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 }
IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
# Reactions of D-C8H17O
IC15 : D-C8H17O -> I-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 }
IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 }
IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 }
# Reactions of Y-C7H15
IC18 : Y-C7H14 + H -> Y-C7H15 { A = 7.92E+16 n = -1.01 E = 15.98 }
IC19 : Y-C7H15 -> Y-C7H14 + H { A = 1.83E+17 n = -0.90 E = 165.71 }
IC20 : Y-C7H15 -> I-C4H8 + I-C3H7 { A = 1.94E+18 n = -1.49 E = 136.77 }
IC21 : Y-C7H15 -> T-C4H9 + C3H6 { A = 1.12E-44 n = 15.73 E = -65.59 }
# Reactions of Y-C7H14
IC22 : Y-C7H14 -> I-C4H7 + I-C3H7 { A = 6.53E+59 n =-12.99 E = 394.69 }
IC23 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 2.09E+65 n =-14.94 E = 384.52 }
IC24 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 }
IC25 : X-C7H13 + H2 -> Y-C7H14 + H { A = 3.93E+06 n = 2.36 E = 92.29 }
IC26 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 7.76E-09 n = 6.18 E = -41.33 }
IC27 : X-C7H13 + H2O -> Y-C7H14 + OH { A = 1.92E+05 n = 2.76 E = 159.33 }
# Reactions of X-C7H13
IC28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 }
# Reactions of T-C4H9O
IC29 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 }
IC30 : T-C4H9O -> CH2O + I-C3H7 { A = 7.25E+39 n = -7.59 E = 140.03 }
IC31 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 }
# Reactions of T-C4H9
IC32 : T-C4H9 -> C3H6 + CH3 { A = 1.34E+71 n =-17.29 E = 263.24 }
IC33 : T-C4H9 -> H + I-C4H8 { A = 7.84E+45 n = -9.64 E = 226.42 }
IC34 : I-C4H8 + H -> T-C4H9 { A = 2.14E+41 n = -8.43 E = 60.54 }
IC35 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 }
IC36 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
# Reactions of I-C4H8
IC37 : I-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 }
IC38f: I-C4H8 -> I-C4H7 + H { A = 3.07E+55 n =-11.49 E = 478.23 }
IC40 : I-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 }
IC41f: I-C4H8 + H -> I-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 }
IC42 : I-C4H8 + O -> I-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 }
IC43 : I-C4H8 + OH -> I-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 }
IC44 : I-C4H8 + CH3 -> I-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 }
IC45 : I-C4H8 + HO2 -> I-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 }
IC46 : I-C4H8 + CH3O2 -> I-C4H7 + CH3O + OH { a = 1.93E+04 n = 2.60 E = 58.20 }
IC47 : I-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 }
IC48 : I-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 }
# Reactions of I-C4H7O
IC49 : I-C4H7O -> T-C3H5 + CH2O { A = 1.01E+18 n = -1.45 E = 129.04 }
IC50 : I-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 }
IC51 : I-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 }
# Reactions of I-C4H7
IC52 : I-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 }
# From C2H5 + HO2
# Ludwig et al. .2006
IC57 : I-C4H7 + HO2 -> I-C4H7O + OH { A = 3.10E+13 n = .00 E = .00 }
# Change of products
IC53 : I-C4H7 + O -> I-C4H7O { A = 6.03E+13 n = .00 E = .00 }
IC54 : I-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 }
IC55 : I-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 }
IC56 : I-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 }
IC58 : I-C4H7 + CH3O2 -> I-C4H7O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
# Reactions of I-C3H5CHO
IC59 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 }
IC60 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 }
IC61 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 }
IC62 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 }
IC63 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 }
# Reactions of CH3COCH3
IC69 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 5.63E+07 n = 2.00 E = 32.22 }
IC70 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 1.13E+14 n = .00 E = 32.84 }
IC71 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 1.05E+10 n = 0.97 E = 6.64 }
IC72 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 }
#==========================================================================#
# #
# Reduced N-Dodecane mechanism #
# Lawrence Livermore n-Alkanes Mechanism - ver 2 #
# #
# "A Detailed Chemical Kinetic Reaction Mechanism for #
# n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
# C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
# Combustion and Flame 156:181-199 (2009). #
# #
# LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
# #
#==========================================================================#
# ------------------- HIGH TEMPERATURE -------------------- #
# ---------------------- 15 Species ----------------------- #
# --------------------- 78 Reactions ---------------------- #
# Reactions of N-C12H26
DD01: N-C12H26 -> C10H21 + C2H5 { A = 2.72E+25 n = -2.45 E = 368.07 }
DD02: N-C12H26 -> C9H19 + N-C3H7 { A = 8.05E+22 n = -1.97 E = 365.31 }
DD03: N-C12H26 -> C8H17 + P-C4H9 { A = 1.21E+24 n = -2.07 E = 369.64 }
DD04: N-C12H26 -> C7H15 + C5H11 { A = 1.13E+24 n = -2.06 E = 369.58 }
DD05: N-C12H26 -> C6H13 + C6H13 { A = 2.59E+24 n = -2.12 E = 369.69 }
DD06: N-C12H26 + H -> C12H25 + H2 { A = 6.25E+06 n = 2.51 E = 18.43 }
DD07: N-C12H26 + O -> C12H25 + OH { A = 3.97E+05 n = 2.76 E = 9.19 }
DD08: N-C12H26 + OH -> C12H25 + H2O { A = 8.74E+08 n = 1.55 E = 0.52 }
DD09: N-C12H26 + O2 -> C12H25 + HO2 { A = 1.05E+14 n = 0.10 E = 209.77 }
DD10: N-C12H26 + HO2 -> C12H25 + H2O2 { A = 2.86E+13 n = 0.11 E = 73.93 }
# Reactions of C12H25
DD11: C12H25 -> H + C12H24 { A = 5.67E+12 n = 0.13 E = 148.86 }
DD12: C12H25 -> C2H5 + C10H20 { A = 1.81E+18 n = -1.87 E = 125.55 }
DD13: C12H25 -> N-C3H7 + C9H18 { A = 4.15E+16 n = -1.54 E = 127.35 }
DD14: C12H25 -> P-C4H9 + C8H16 { A = 5.78E+17 n = -1.68 E = 130.27 }
DD15: C12H25 -> C5H11 + C7H14 { A = 7.51E+17 n = -1.71 E = 130.58 }
DD16: C12H25 -> C6H13 + C6H12 { A = 1.09E+18 n = -1.67 E = 131.44 }
DD17: C12H25 -> C7H15 + C5H10 { A = 8.95E+16 n = -1.45 E = 126.69 }
DD18: C12H25 -> C8H17 + P-C4H8 { A = 4.26E+18 n = -1.90 E = 128.40 }
DD19: C12H25 -> C9H19 + C3H6 { A = 1.17E+17 n = -1.40 E = 126.59 }
DD20: C12H25 -> C10H21 + C2H4 { A = 7.57E+19 n = -2.34 E = 134.58 }
# Reactions of C12H24
DD21: C12H24 -> C9H19 + A-C3H5 { A = 9.53E+15 n = -0.18 E = 298.01 }
DD22: C12H24 -> C8H15 + P-C4H9 { A = 1.51E+13 n = 0.52 E = 294.52 }
DD23: C12H24 -> C7H13 + C5H11 { A = 2.08E+15 n = -0.04 E = 297.23 }
DD24: C12H24 -> C5H9 + C7H15 { A = 1.50E+15 n = -0.02 E = 297.10 }
DD25: C12H24 -> C4H7 + C8H17 { A = 1.87E+15 n = 0.04 E = 296.85 }
DD26: C12H24 + H -> C12H23 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
DD27: C12H24 + OH -> C12H23 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
# Reactions of C12H23
DD28: C12H23 -> C2H3 + C10H20 { A = 1.00E+13 n = .00 E = 188.28 }
DD29: C12H23 -> A-C3H5 + C9H18 { A = 1.00E+13 n = .00 E = 188.28 }
DD30: C12H23 -> C4H7 + C8H16 { A = 1.00E+13 n = .00 E = 188.28 }
DD31: C12H23 -> C5H9 + C7H14 { A = 1.00E+13 n = .00 E = 188.28 }
DD32: C12H23 -> C7H13 + C5H10 { A = 1.00E+13 n = .00 E = 188.28 }
DD33: C12H23 -> C8H15 + P-C4H8 { A = 1.00E+13 n = .00 E = 188.28 }
DD34: C12H23 -> C9H17 + C3H6 { A = 1.00E+13 n = .00 E = 188.28 }
DD35: C12H23 -> C10H19 + C2H4 { A = 1.00E+13 n = .00 E = 188.28 }
# Reactions of C10H21
DD36: C10H21 -> C10H20 + H { A = 3.67E+11 n = 0.50 E = 146.74 }
DD37: C10H21 -> C8H17 + C2H4 { A = 4.76E+27 n = -4.55 E = 143.50 }
DD38: C10H21 -> C7H15 + C3H6 { A = 1.78E+02 n = 3.07 E = 109.00 }
DD39: C10H21 -> C8H16 + C2H5 { A = 8.43E+16 n = -1.69 E = 121.15 }
# Reactions of C10H20
DD40: C10H20 -> C7H15 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 }
DD41: C10H20 + H -> C10H19 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
DD42: C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
# Reactions of C10H19
DD43: C10H19 -> C8H15 + C2H4 { A = 1.00E+13 n = .00 E = 188.28 }
DD44: C10H19 -> C7H13 + C3H6 { A = 1.00E+13 n = .00 E = 188.28 }
DD45: C10H19 -> C5H9 + C5H10 { A = 1.00E+13 n = .00 E = 188.28 }
DD46: C10H19 -> C4H7 + C6H12 { A = 1.00E+13 n = .00 E = 188.28 }
DD47: C10H19 -> A-C3H5 + C7H14 { A = 1.00E+13 n = .00 E = 188.28 }
DD48: C10H19 -> C2H3 + C8H16 { A = 1.00E+13 n = .00 E = 188.28 }
# Reactions of C9H19
DD49: C9H19 -> C9H18 + H { A = 3.31E+13 n = -0.12 E = 149.87 }
DD50: C9H19 -> C7H15 + C2H4 { A = 2.56E+19 n = -2.00 E = 131.09 }
DD51: C9H19 -> C6H13 + C3H6 { A = 1.04E+11 n = 0.43 E = 126.05 }
DD52: C9H19 -> C7H14 + C2H5 { A = 3.79E+31 n = -5.99 E = 151.33 }
# Reactions of C9H18
DD53: C9H18 -> C6H13 + A-C3H5 { A = 6.42E+15 n = .05 E = 296.58 }
DD54: C9H18 + H -> C9H17 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
DD55: C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
# Reactions of C9H17
DD56: C9H17 -> C2H3 + C7H14 { A = 1.00E+13 n = .00 E = 188.28 }
DD57: C9H17 -> A-C3H5 + C6H12 { A = 1.00E+13 n = .00 E = 188.28 }
DD58: C9H17 -> C4H7 + C5H10 { A = 1.00E+13 n = .00 E = 188.28 }
DD59: C9H17 -> C5H9 + P-C4H8 { A = 1.00E+13 n = .00 E = 188.28 }
DD60: C9H17 -> C7H13 + C2H4 { A = 1.00E+13 n = .00 E = 188.28 }
# Reactions of C8H17
DD61: C8H17 -> C8H16 + H { A = 1.66E+12 n = 0.29 E = 148.11 }
DD62: C8H17 -> C6H13 + C2H4 { A = 8.61E+24 n = -3.68 E = 140.90 }
DD63: C8H17 -> C6H12 + C2H5 { A = 9.98E+32 n = -6.34 E = 154.08 }
DD64: C8H17 -> C5H11 + C3H6 { A = 4.35E+12 n = -0.08 E = 128.41 }
# Reactions of C8H16
DD65: C8H16 -> C5H11 + A-C3H5 { A = 1.57E+13 n = 0.71 E = 285.22 }
DD66: C8H16 + H -> C8H15 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
DD67: C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
# Reactions of C8H15
DD68: C8H15 -> C5H9 + C3H6 { A = 1.00E+13 n = .00 E = 188.28 }
DD69: C8H15 -> C4H7 + P-C4H8 { A = 1.00E+13 n = .00 E = 188.28 }
DD70: C8H15 -> A-C3H5 + C5H10 { A = 1.00E+13 n = .00 E = 188.28 }
DD71: C8H15 -> C2H3 + C6H12 { A = 1.00E+13 n = .00 E = 188.28 }
# Reactions of C6H13
DD72: C6H13 -> C6H12 + H { A = 4.94E+15 n = -0.71 E = 157.48 }
DD73: C6H13 -> P-C4H9 + C2H4 { A = 3.76E+20 n = -2.16 E = 128.65 }
DD74: C6H13 -> P-C4H8 + C2H5 { A = 4.07E+10 n = 0.34 E = 123.24 }
DD75: C6H13 -> N-C3H7 + C3H6 { A = 1.50E+06 n = 1.94 E = 114.77 }
# Reactions of C6H12
DD76: C6H12 -> N-C3H7 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 }
DD77: C6H12 + H -> C3H6 + A-C3H5 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
DD78: C6H12 + OH -> C3H6 + A-C3H5 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
# -------------------- LOW TEMPERATURE -------------------- #
# ----------------------- 10 Species ---------------------- #
# ---------------------- 21 Reactions --------------------- #
/*
# Reactions of C12H25O2
# Backward rate reduced (x1/6)
# to mimic lumping of peroxy species
DD80: C12H25 + O2 -> C12H25O2 { A = 9.52E+12 n = -0.04 E = 0.23 }
DD81: C12H25O2 -> C12H25 + O2 { A = 1.52E+22 n = -2.31 E = 156.59 }
DD82: C12H25O2 -> C12H24OOH { A = 1.13E+06 n = 1.46 E = 80.17 }
DD83: C12H24OOH -> C12H25O2 { A = 4.47E+21 n = -3.86 E = 58.11 }
# Reactions of C12H24OOH
DD84: C12H24OOH -> C12H24 + HO2 { A = 2.21E+14 n = -0.81 E = 84.74 }
DD85: C12H24OOH -> C12H24O + OH { A = 3.25E-11 n = 5.92 E = -7.84 }
DD86: C12H24OOH + O2 -> C12H25O4 { A = 1.32E+13 n = -0.08 E = 0.47 }
# Reactions of C12H25O4
DD87: C12H25O4 -> C12H24OOH + O2 { A = 1.92E+23 n = -2.42 E = 157.60 }
DD88: C12H25O4 -> C12H24O3 + OH { A = 1.28E+07 n = 0.89 E = 72.18 }
# Reactions of C12H24O3
# lump all decomposition pathways
DD89: C12H24O3 -> C8H17 + CH3CHO + CH2CO + OH { A = 8.95E+14 n = 0.32 E = 171.10 }
# Reactions of C12H24O
# lump all decomposition pathways
DD90: C12H24O + OH -> C8H17 + C2H4 + CH2CO + H2O{ A = 3.09E+13 n = -0.27 E = 1.61 }
# Reactions of C8H17O2
DD91: C8H17 + O2 -> C8H17O2 { A = 1.65E+22 n = -2.85 E = 19.78 }
DD92: C8H17O2 -> C8H17 + O2 { A = 2.48E+21 n = -1.94 E = 150.73 }
DD93: C8H17O2 -> C8H16OOH { A = 1.11E+06 n = 1.40 E = 79.77 }
# Reactions of C8H16OOH
DD94: C8H16OOH -> C8H16O + OH { A = 3.07E+02 n = 2.15 E = 24.57 }
DD95: C8H16OOH -> C8H16 + HO2 { A = 5.11E+06 n = 1.40 E = 70.08 }
DD96: C8H16OOH + O2 -> C8H17O4 { A = 1.16E+11 n = 0.53 E = -3.58 }
# Reactions of C8H17O4/C8H16O3
DD97: C8H17O4 -> C8H16OOH + O2 { A = 1.37E+23 n = -2.37 E = 157.49 }
DD98: C8H17O4 -> C8H16O3 + OH { A = 9.98E+06 n = 1.02 E = 83.92 }
DD99: C8H16O3 -> P-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 }
LP8046: C8H16O + OH -> C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 }
*/
#==========================================================================#
# #
# Reduced Methyl-CycloHexane mechanism #
# #
# "Modeling and Experimental Investigation of Methylcyclohexane #
# Ignition in a Rapid Compression Machine" #
# Pitz, Naik, Mhaolduin, Westbrook, Curran, Orme, Simmie #
# Proc. Comb. Inst. 31:267-275 (2007) #
# #
# LLNL-MI-407571 - version 1u2 dated 5-9-2006 W.J. Pitz #
# #
#==========================================================================#
# ------------------- HIGH TEMPERATURE -------------------- #
# ---------------------- 16 Species ----------------------- #
# --------------------- 54 Reactions ---------------------- #
# Reactions of MCH-C7H14
MC00: MCH-C7H14 -> C-C6H11 + CH3 { A = 1.44E+23 n = -1.78 E = 369.57 }
MC01: MCH-C7H14 + H -> MCHR-C7H13 + H2 { A = 3.60E+06 n = 2.48 E = 16.52 }
MC02: MCH-C7H14 + O -> MCHR-C7H13 + OH { A = 1.72E+06 n = 2.52 E = 9.83 }
MC03: MCH-C7H14 + OH -> MCHR-C7H13 + H2O { A = 2.44E+08 n = 1.60 E = -1.02 }
MC04: MCH-C7H14 + O2 -> MCHR-C7H13 + HO2 { A = 7.62E+13 n = 0.04 E = 206.31 }
MC05: MCH-C7H14 + CH3 -> MCHR-C7H13 + CH4 { A = 2.18E-04 n = 4.84 E = 12.67 }
MC06: MCH-C7H14 + HO2 -> MCHR-C7H13 + H2O2 { A = 4.84E+03 n = 2.87 E = 52.63 }
MC07: MCH-C7H14 + CH3O -> MCHR-C7H13 + CH3OH { A = 5.98E+11 n = 0.03 E = 18.42 }
MC08: MCH-C7H14 + CH3O2-> MCHR-C7H13 + CH3O + OH{ A = 4.85E+03 n = 2.87 E = 56.81 }
# Reactions of MCHR-C7H13
MC09: MCHR-C7H13 -> C-C6H10 + CH3 { A = 1.00E+55 n =-12.09 E = 234.12 }
MC10: MCHR-C7H13 -> MCHE-C7H12 + H { A = 4.17E+17 n = -1.45 E = 161.01 }
MC11: MCHR-C7H13 -> AF-C7H13 { A = 7.88E+14 n = -0.02 E = 122.35 }
MC12: AF-C7H13 -> C2H4 + AD-C5H9 { A = 4.15E+56 n =-11.43 E = 298.05 }
MC13: AF-C7H13 -> C2H4 + C5H9 { A = 1.17E+41 n = -7.96 E = 177.22 }
MC14: AF-C7H13 -> C2H5 + I-C5H8 { A = 4.17E+58 n =-13.08 E = 244.78 }
MC15: AF-C7H13 -> C2H5 + C5H8 { A = 1.82E+37 n = -6.64 E = 188.80 }
MC16: AF-C7H13 -> C3H6 + C4H7 { A = 9.08E+84 n =-20.90 E = 280.01 }
MC17: AF-C7H13 -> C4H6 + N-C3H7 { A = 4.09E+34 n = -6.03 E = 199.03 }
MC18: AF-C7H13 -> C6H10 + CH3 { A = 8.32E+68 n =-16.56 E = 269.26 }
MC19: MCHR-C7H13 + O2 -> MCHE-C7H12 + HO2 { A = 3.26E+11 n = 0.16 E = 32.04 }
# Reactions of MCHE-C7H12
MC20: MCHE-C7H12 + H -> MCHJE-C7H11 + H2 { A = 1.00E+14 n = .00 E = 16.32 }
MC21: MCHE-C7H12 + OH -> MCHJE-C7H11 + H2O { A = 4.50E+13 n = .00 E = 9.28 }
MC22: MCHE-C7H12 + O2 -> MCHJE-C7H11 + HO2 { A = 5.40E+13 n = .00 E = 159.83 }
MC23: MCHE-C7H12 + HO2 -> MCHJE-C7H11 + H2O2 { A = 2.80E+12 n = .00 E = 62.34 }
# Reactions of MCHJE-C7H11
MC24: MCHJE-C7H11 -> C5H8 + C2H3 { A = 1.34E+15 n = 0.02 E = 123.00 }
MC25: MCHJE-C7H11 + O2 -> MCHDE-C7H10 + HO2 { A = 6.00E+13 n = .00 E = 64.73 }
MC26: MCHJE-C7H11 + HO2 -> MCHDE-C7H10 + H2O2 { A = 1.32E+04 n = 2.50 E = -6.23 }
# Reactions of MCHDE-C7H10
MC27: MCHDE-C7H10 + OH -> MCHJDE-C7H9 + H2O { A = 2.25E+13 n = .00 E = 5.09 }
MC28: MCHDE-C7H10 + HO2 -> MCHJDE-C7H9 + H2O2 { A = 1.40E+12 n = .00 E = 58.16 }
# Reactions of MCHJDE-C7H9
MC29: MCHJDE-C7H9 -> A1-C6H6 + CH3 { A = 1.01E+21 n = -2.16 E = 47.94 }
MC30: MCHJDE-C7H9 -> A1CH3-C7H8 + H { A = 1.54E+18 n = -0.98 E = 51.57 }
# Reactions of C6H11
MC31: C-C6H11 -> C-C6H10 + H { A = 1.84E+17 n = -1.23 E = 161.51 }
MC32: C-C6H11 -> C6H11 { A = 2.58E+14 n = -0.44 E = 49.79 }
MC33: C6H11 -> C3H6 + A-C3H5 { A = 2.50E+13 n = .00 E = 188.28 }
MC34: C6H11 -> C2H5 + C4H6 { A = 1.48E+13 n = 0.62 E = 168.67 }
MC35: C6H11 -> C6H10 + H { A = 7.42E+11 n = 0.77 E = 198.76 }
# Reactions of C6H10
MC36: C-C6H10 -> C4H6 + C2H4 { A = 3.64E+62 n =-13.80 E = 385.05 }
MC37: C-C6H10 + H -> C-C6H9 + H2 { A = 8.41E+03 n = 3.08 E = 1.76 }
MC38: C-C6H10 + O -> C-C6H9 + OH { A = 1.09E+06 n = 2.53 E = 6.30 }
MC39: C-C6H10 + OH -> C-C6H9 + H2O { A = 9.72E+05 n = 2.33 E = -5.69 }
MC40: C-C6H10 + CH3 -> C-C6H9 + CH4 { A = 3.59E+00 n = 3.50 E = 17.83 }
MC41: C-C6H10 + HO2 -> C-C6H9 + H2O2 { A = 1.60E+13 n = .00 E = 66.94 }
MC42: C6H10 + H -> L-C6H9 + H2 { A = 6.75E+05 n = 2.36 E = 0.87 }
MC43: C6H10 + O -> L-C6H9 + OH { A = 1.32E+06 n = 2.43 E = 5.06 }
MC44: C6H10 + OH -> L-C6H9 + H2O { A = 5.53E+04 n = 2.64 E = -8.03 }
# Reactions of C6H9
MC45: C-C6H9 -> L-C6H9 { A = 4.45E-20 n = 9.43 E = 38.52 }
MC46: C-C6H9 -> C-C6H8 + H { A = 2.57E-04 n = 4.94 E = 148.14 }
MC47: L-C6H9 -> N-C4H5 + C2H4 { A = 2.60E+35 n = -5.85 E = 278.98 }
MC48: L-C6H9 -> C4H6 + C2H3 { A = 1.60E+13 n = 0.36 E = 199.31 }
MC50: L-C6H9 -> L-C6H8 + H { A = 2.31E+21 n = -2.23 E = 200.41 }
# Reactions of C6H8
MC51: C-C6H8 -> A1-C6H6 + H2 { A = 3.74E+07 n = .00 E = 123.67 }
MC52: C-C6H8 -> C-C6H7 + H { A = 8.41E+08 n = .00 E = 162.14 }
MC53: H + C-C6H7 -> C-C6H8 { A = 1.61E+13 n = 0.33 E = -16.43 }
#MC54: C-C6H8 -> CH3 + C5H5 { A = 1.33E+09 n = .00 E = 176.36 }
#MC54: C5H5 + CH3 -> C-C6H8 { A = 6.25E+48 n =-10.44 E = 80.04 }
# Reactions of C6H7
MC55: C-C6H7 -> N-C4H5 + C2H2 { A = 2.51E+14 n = 0.70 E = 175.00 }
MC56: C-C6H7 -> A1-C6H6 + H { A = 6.66E+11 n = -0.59 E = 66.19 }
# Reactions of C5H9
MC57: AD-C5H9 -> T-C3H5 + C2H4 { A = 6.15E+12 n = 0.29 E = 170.08 }
MC58: AD-C5H9 -> C2H3 + C3H6 { A = 3.68E+23 n = -2.99 E = 186.10 }
MC59: AD-C5H9 -> CH3 + C4H6 { A = 1.03E+09 n = 0.88 E = 147.55 }
MC60: AD-C5H9 -> H + I-C5H8 { A = 6.42e+10 n = 0.45 E = 135.37 }
MC61: C5H9 -> C4H6 + CH3 { A = 1.34E+15 n = -0.52 E = 160.33 }
MC62: C5H9 -> C3H6 + C2H3 { A = 5.20E+14 n = 0.19 E = 216.80 }
MC63: C5H9 -> C5H8 + H { A = 1.78E+14 n = 0.07 E = 183.27 }
MC64: C5H9 -> A-C3H5 + C2H4 { A = 2.50E+13 n = .00 E = 188.28 }
MC65: C5H9 -> S-C3H5 + C2H4 { A = 8.73E+13 n = 0.41 E = 229.96 }
MC66: C5H9 + HO2 -> C5H8 + H2O2 { A = 2.00E+12 n = .00 E = .00 }
MC67: C5H9 + CH3 -> C5H8 + CH4 { A = 2.00E+12 n = .00 E = .00 }
MC68: C5H9 + CH3O2 -> C5H8 + CH3O + OH { A = 2.00E+12 n = .00 E = .00 }
# Reactions of C5H8
MC69f: I-C5H7 + H -> I-C5H8 { A = 1.99E+14 n = .00 E = .00 }
MC70: I-C5H8 + H -> I-C5H7 + H2 { A = 1.73E+05 n = 2.50 E = 10.43 }
MC71: I-C5H8 + O -> I-C5H7 + OH { A = 4.41E+05 n = 2.42 E = 13.18 }
MC72: I-C5H8 + OH -> I-C5H7 + H2O { A = 3.12E+06 n = 2.00 E = -1.25 }
MC73: I-C5H8 + CH3 -> I-C5H7 + CH4 { A = 2.21E+00 n = 3.50 E = 23.74 }
MC74: I-C5H8 + HO2 -> I-C5H7 + H2O2 { A = 9.64E+03 n = 2.60 E = 58.20 }
MC75: C5H8 -> H + C5H7 { A = 1.04E+21 n = -1.35 E = 357.34 }
MC76: C5H7 + H -> C5H8 { A = 3.23E+20 n = -1.67 E = 14.03 }
MC77: C5H8 + H -> C4H6 + CH3 { A = 5.20E+71 n =-16.38 E = 213.64 }
MC78: C5H8 + H -> C5H7 + H2 { A = 2.13E+06 n = 2.28 E = -8.79 }
MC79: C5H8 + O -> C5H7 + OH { A = 5.24E+11 n = 0.70 E = 24.62 }
MC80: C5H8 + OH -> C5H7 + H2O { A = 3.12E+06 n = 2.00 E = -1.25 }
MC81: C5H8 + CH3 -> C5H7 + CH4 { A = 2.21E+00 n = 3.50 E = 23.74 }
MC82: C5H8 + HO2 -> C5H7 + H2O2 { A = 1.50E+11 n = .00 E = 59.37 }
# Reactions of C5H7
MC83: I-C5H7 -> A-C3H4 + C2H3 { A = 2.48E+15 n = -0.23 E = 293.33 }
MC84: I-C5H7 + HO2 -> N-C4H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 }
MC85: J-C5H7 + O2 -> C2H3CHO + CH2CHO { A = 1.23E+36 n = -7.25 E = 140.58 }
MC86f: J-C5H7 -> C5H7 { A = 5.35E+11 n = -0.70 E = 0.25 }
MC87f: C5H6 + H -> J-C5H7 { A = 4.80E+12 n = -0.18 E = 13.18 } #Redcued
MC88: C5H7 + O2 -> A-C3H5 + CH2O + CO { A = 8.16E+10 n = 0.18 E = 38.24 }
MC89f: C5H7 + H -> N-C4H5 + CH3 { A = 2.91E+26 n = -2.18 E = 153.85 }
/*
MC85: C5H7 + O2 -> C2H3CHO + CH2CHO { A = 7.60E+34 n = -7.10 E = 136.98 }
MC86: C5H7 + O2 -> A-C3H5 + CO + CH2O { A = 1.13E+11 n = 0.11 E = 39.64 }
MC87: C5H6 + H -> C5H7 { A = 1.40E+14 n = -0.18 E = 13.18 }
MC88: C5H7 -> H + C5H6 { A = 4.46E+12 n = -0.29 E = 150.73 }
MC89: C5H7 + H -> N-C4H5 + CH3 { A = 4.03E+26 n = -2.25 E = 155.24 }
MC90: N-C4H5 + CH3 -> C5H7 + H { A = 5.98E+19 n = -0.79 E = 74.89 }
*/
/*
MC99: MCHR-C7H13 + O2 -> MCHE-C7H12 + HO2 { A = 3.26E+11 n = 0.16 E = 32.04 }
MC98: MCHR-C7H13 + O2 -> MCH1OO-C7H13O2 { A = 1.50E+03 n = 2.61 E = -24.58 }
MC97: MCHE-C7H12 + HO2 -> MCH2QJ1-C7H13O2 { A = 1.20E+11 n = 0.03 E = 26.42 }
MC96: MCH2QJ1-C7H13O2 -> HO2 + MCHE-C7H12 { A = 1.11E+49 n = 10.11 E = 201.73 }
*/
#==========================================================================#
# #
# PAH chemistry #
# HACA Based Mechanism #
# #
#==========================================================================#
# ----------------- #
# Fulvene - C5H4CH2 #
# ----------------- #
# Marinov 1998 (x0.5)
P000f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.50E+12 n = 0.50 E = 8.37 }
# Senosiain & Miller 2007 (JPCA)
# P=1bar
P001f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 }
P002f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 }
# P=10bar
#001f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 1.74E+19 n = -1.86 E = 51.81 }
#002f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 9.69E+25 n = -3.76 E = 89.23 }
# Miller & Klippenstein 2003
# P=1bar
P003f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 }
P004f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 }
# P=10bar
#003f: C5H4CH2 -> A1-C6H6 { A = 2.95E+31 n = -4.97 E = 370.14 }
#004f: C5H4CH2 -> A1--C6H5 + H { A = 8.51E+24 n = -2.51 E = 474.17 }
# ------------ #
# Benzene - A1 #
# ------------ #
# Wang & Frenklach 1997
P005f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 }
# Senosiain & Miller 2007 (JPCA)
# P=1bar
P006f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 }
P007f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 }
# P=10bar
#006f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.69E+16 n = -1.03 E = 37.52 }
#007f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 8.25E+24 n = -3.76 E = 111.14 }
# Miller, Klippenstein, Georgievskii, Harding, Allen, Simmonett 2010
# P=1bar - Fitted rate valid for 600K-2500K
P008 : A-C3H5 + C3H3 -> C5H4CH2 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
# Georgievskii, Miller, & Klippenstein 2007
# -> Total rate at 1bar
# Miller & Klippenstein 2003
# -> Branching ratios
# -> 2-ethynyl-1,3-butadiene lumped into Fulvene
# Fitted rates valid for 800K-2000K
# P=1bar
P009f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 }
P010f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 }
P011f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
# P=10bar
#009f: C3H3 + C3H3 -> C5H4CH2 { A = 5.53E+42 n = -8.77 E = 66.38 }
#010f: C3H3 + C3H3 -> A1-C6H6 { A = 7.17E+40 n = -8.24 E = 66.61 }
#011f: C3H3 + C3H3 -> A1--C6H5 + H { A = 3.87E+33 n = -5.67 E = 127.24 }
# Tokmakov & Lin 2004
P015f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 }
# ---------------- #
# Naphthalene - A2 #
# ---------------- #
# Kislov & Mebel 2005
K100f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 }
K102f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
# Senosiain & Miller 2007 (JPCA)
# From n-C4H5+C2H2 (HPL)
# Total addition rate independent of pressure => use HPL
P104f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.80E+07 n = 1.62 E = 18.57 }
# From A1 (x1/3)
P105f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 3.60E+17 n = -1.44 E = 65.93 }
# From A1-
P106f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
# Aguilera-Iparraguirre & Klopper 2007
# Total entrance channel rate
P107f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
# From A1 (x2/3)
P108f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
K109f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 }
K110f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 }
# From A1 (x2/3)
P111f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
K112f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 }
K113f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 }
# Park, Nguyen, Xu, Lin 2009
P113f: A2--C10H7 -> A2*-C10H7 { A = 1.51E+07 n = .00 E = 184.85 }
P114f: A2--C10H7 + C2H2 -> A2C2H2A-C12H9 { A = 2.81E+07 n = 1.77 E = 9.37 }
P115f: A2*-C10H7 + C2H2 -> A2C2H2B-C12H9 { A = 5.38E+07 n = 1.65 E = 10.71 }
# From A1-
P116f: A2--C10H7 + C2H3 -> A2C2H2A-C12H9 + H { A = 6.00E+12 n = .00 E = .00 }
P117f: A2*-C10H7 + C2H3 -> A2C2H2B-C12H9 + H { A = 6.00E+12 n = .00 E = .00 }
# From A1 (x2/3)
P118f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 7.20E+17 n = -1.44 E = 65.93 }
P119f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 7.20E+17 n = -1.44 E = 65.93 }
# From A1-
P120f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
P121f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
# From A1C2H2
K122f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 }
K123f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
P124f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
K125f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 }
K126f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
P127f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
# From A1 (x1/6)
P128f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
K129f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 }
P130f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
P131f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
K132f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 }
P133f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
# --------------------- #
# Acenaphthalene - A2R5 #
# --------------------- #
# Kislov & Mebel 2005
K200f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 }
# Lifshitz, Tambura & Dubnikova 2007
P201f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 }
# From A1 (x2/3)
P202f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
K203f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 }
K204f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 }
# From A1-
K205f: A2R5--C12H7 + C2H2 -> A2R5C2H2-C14H9 { A = 3.29E+06 n = 2.05 E = 13.23 }
# From A1-
P206f: A2R5--C12H7 + C2H3 -> A2R5C2H2-C14H9 + H { A = 6.00E+12 n = .00 E = .00 }
# From A1 (x2/3)
P207f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 3.60E+17 n = -1.44 E = 65.93 }
# From A1-
P208f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
# From A1 (x1/6)
P209f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
K210f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 }
P211f: A2R5C2H-C14H8 + OH -> A2R5C2H*-C14H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
# From A1C2H2
K212f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 }
K213f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
P214f: A2R5C2H2-C14H9 + OH -> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
# ------------- #
# Biphenyl - P2 #
# ------------- #
# Park, Burova,, Rodgers & Lin 1999
# Fitted exp rate
P301f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
# Tranter, Klippenstein, Harding, Giri, Yang, Keifer 2010
P302f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 7.34E+20 n = -2.34 E = 17.26 }
P303f: A1--C6H5 + A1--C6H5 -> P2--C12H9 + H { A = 2.44E+13 n = 0.89 E = 180.66 }
# From A1 (x2/3)
P304f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
P305f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
P306f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 2.69E+02 n = 3.33 E = 6.09 }
# ----------------- #
# Phenanthrene - A3 #
# ----------------- #
# Kislov & Mebel 2005
# Same as for A1C2H*
K401f: A2C2HA*-C12H7 + C2H2 -> A3--C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
K403f: A2C2HB*-C12H7 + C2H2 -> A3--C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
# Senosiain & Miller 2007 (JPCA)
# From n-C4H5+C2H2 (HPL)
P405f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 }
P406f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 }
# From A1-
P407f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.29E+06 n = 2.05 E = 13.23 }
# From A1-
P408f: A2C2HA*-C12H7 + C2H3 -> A3-C14H10 { A = 6.00E+12 n = .00 E = .00 }
P409f: A2C2HB*-C12H7 + C2H3 -> A3-C14H10 { A = 6.00E+12 n = .00 E = .00 }
# From A1 (x1/6)
P410f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 1.80E+17 n = -1.44 E = 65.93 }
P411f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 1.80E+17 n = -1.44 E = 65.93 }
# From A1-
P412f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
P413f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
# From A1-
P414f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
P415f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
# From P2 (x1/3)
P416f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 }
# From P2 & P2-
# Reduced (x1/4) because of C2H group
P417f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 2.39E+11 n = .00 E = 9.07 }
# From P2 & P2-
P418f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 }
# From A1 (x1/3)
P419f: A3-C14H10 -> A3--C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 }
K420f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 }
K421f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.34E+02 n = 3.33 E = 6.09 }
# From A1 (x2/3) & A2
P422f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 }
K423f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 }
K424f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 }
# Frenklach 2005
P425f: A3--C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 }
# ------------------------ #
# Acephenanthrylene - A3R5 #
# ------------------------ #
# Kislov & Mebel 2005
# Same as for A1C2H*
P501f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
# Senosiain & Miller 2007 (JPCA)
# From n-C4H5+C2H2 (HPL)
P502f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 }
# From A2-
P503f: A3*-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 }
# From A1-
P504f: A3*-C14H9 + C2H3 -> A3R5-C16H10 + H2 { A = 6.00E+12 n = .00 E = .00 }
# From A1-
P505f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
# From A1 (x1/6)
P506f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
K507f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 }
K508f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 }
# ----------- #
# Pyrene - A4 #
# ----------- #
# From A2-
K600f: A3--C14H9 + C2H2 -> A4-C16H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 }
# From A2 (x2)
P601f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 }
K602f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 5.30E+08 n = 1.87 E = 71.53 }
K603f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 1.93E+03 n = 3.02 E = 18.30 }
# --------------------------- #
# Cyclopenta[cd]pyrene - A4R5 #
# --------------------------- #
# From A2-
K700f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 }
K701f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 }
# ------------------- #
# Fluoranthene - FLTN #
# ------------------- #
# From A1+A1- (x2/3 and x1)
P800 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H + H2 { A = 6.37E+11 n = .00 E = 9.07 }
P801 : A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H + H2 { A = 9.55E+11 n = .00 E = 9.07 }
# From A1-+A1-
P802 : A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + H2 { A = 1.39E+13 n = .00 E = 0.47 }
#==========================================================================#
# #
# Cyclopentadiene chemistry #
# #
# Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 #
# Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 #
# #
#==========================================================================#
# Cyclopentadiene
# ---------------
# Tokmakov, Moskaleva & Lin 2003
# Rate at 2bar
CP01f: C5H6 -> C5H5 + H { A = 1.73E+68 n =-15.16 E = 486.90 }
# Roy's Thesis 1999
# 1/2 of each C3H5
CP02f: C5H6 + H -> C5H5 + H2 { A = 2.80E+13 n = .00 E = 9.45 }
CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 3.30E+14 n = .00 E = 51.65 }
CP04 : C5H6 + H -> S-C3H5 + C2H2 { A = 3.30E+14 n = .00 E = 51.65 }
CP05f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
CP06f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
CP07f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
CP08f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
CP09f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
# Burcat, Dvianyaninov, & Olchanski 2001
CP10f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 6.00E+12 n = .00 E = .00 }
CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 6.00E+12 n = .00 E = .00 }
# From C2H4 + O
CP12f: C5H6 + O -> T-C5H5O + H { A = 7.66E+09 n = 0.88 E = 4.77 }
CP13 : C5H6 + O -> C2H4 + C2H2 + CO { A = 3.89E+08 n = 1.36 E = 3.71 }
# From C2H4 + OH
CP14 : C5H6 + OH -> C4H6 + HCO { A = 3.75E+36 n = -7.80 E = 29.54 }
CP15 : C5H6 + OH -> C2H4 + C2H2 + HCO { A = 3.75E+36 n = -7.80 E = 29.54 }
# Cyclopentadienyl radical
# ------------------------
# Moskaleva & Lin 2000
# Knyazev & Slagle 2002
CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 176.00 }
# Murakami et al. 2003 - Total rate
# Kislov & Mebel - Branching ratio
CP17 : C5H5 + C5H5 -> A2-C10H8 + 2 H { A = 6.39E+29 n = -4.03 E = 147.30 }
# Melius, Colvin, Marinov, Pitz, & Senkan 1996
# Sharma & Green 2009 - Rate fillted at P=1bar
CP18 : C5H5 + CH3 -> C5H4CH2 + 2 H { A = 4.91E+31 n = -4.85 E = 103.65 }
# Frank, Herzler, Just & Wahl 1994
CP19f: C5H5 + O -> C5H4O + H { A = 7.00E+13 n = .00 E = .00 }
# From A-C3H5 + O2
# Lee & Bozzelli 2005 - Total rate
CP20f: C5H5 + O2 -> C5H4O + OH { A = 4.34E+07 n = 1.30 E = 73.92 }
# From C2H5+HO2
CP21f: C5H5 + HO2 -> S-C5H5O + OH { A = 3.10E+13 n = .00 E = .00 }
# Zhong & Bozzelli 1998
# Entrance rate x2.0
CP22 : C5H5 + OH -> S-C5H5O + H { A = 1.02E+13 n = .00 E = .00 }
# Cyclopentadienoxy radical
# -------------------------
CP23f: S-C5H5O -> C5H4O + H { A = 2.00E+13 n = .00 E = 125.52 }
CP24 : T-C5H5O -> N-C4H5 + CO { A = 1.00E+12 n = .00 E = 150.62 }
# 1/3 rate from CH3O
CP25 : S-C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 }
CP26 : S-C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 }
CP27 : S-C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 }
CP28 : S-C5H5O + O2 -> C5H4O + HO2 { A = 1.43E-13 n = 7.60 E = -14.77 }
# 2/3 rate from C2H5
CP29 : T-C5H5O + H -> C5H4O + H2 { A = 1.33E+12 n = .00 E = .00 }
CP30 : T-C5H5O + O2 -> C5H4O + HO2 { A = 1.28E+07 n = 1.02 E = -8.51 }
# Cyclopentadienone
# -----------------
# Wang & Brezinsky 1998
# Fitted
CP31 : C5H4O -> 2 C2H2 + CO { A = 3.37E+44 n = -8.00 E = 454.70 }
# HPL From C2H4+H
CP32f: C5H4O + H -> T-C5H5O { A = 2.74E+09 n = 1.46 E = 5.67 }
CP33f: C5H4O + O -> C4H4 + CO2 { A = 1.00E+13 n = .00 E = 8.37 }
# Kislov & Mebel 2008 - Full entrance rate
CP34 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 }
#==========================================================================#
# #
# Indene chemistry #
# Adapted from Cyclopentadiene #
# #
#==========================================================================#
# Indene
# ------
# Kislov & Mebel 2007
# Rate estimated
I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 }
# Same rate as for C5H6
I01f: C9H8 -> C9H7 + H { A = 1.73E+68 n =-15.16 E = 486.90 }
# Same rate as for C5H6
I02f: C9H8 + H -> C9H7 + H2 { A = 2.80E+13 n = .00 E = 9.45 }
# Kislov & Mebel 2007
I03f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 }
# TEST - GB
#I41f: C9H8 + H -> A1-C6H6 + C3H3 { A = 3.30E+13 n = .00 E = 51.65 }
#I42f: C9H8 + H -> A1C2H-C8H6 + CH3 { A = 3.30E+13 n = .00 E = 51.65 }
# Same rate as for C5H6
I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
# From C2H4 + O
I12 : C9H8 + O -> O-C6H4 + C2H3 + CO + H { A = 1.02E+08 n = 1.66 E = 2.75 }
# From C2H4 + OH
I15 : C9H8 + OH -> A1C2H3-C8H8 + HCO { A = 1.88E+36 n = -7.80 E = 29.54 }
# Indenyl radical
# 2/5 of the rate for C5H5
# ------------------------
I17 : C9H7 + C5H5 -> A3-C14H10 + 2H { A = 2.56E+29 n = -4.03 E = 147.30 }
I18 : C9H7 + CH3 -> A2-C10H8 + 2H { A = 1.96E+31 n = -4.85 E = 103.65 }
# TEST - GB
#I40 : C9H7 -> C5H5 + C4H2 { A = 1.00E+10 n= .00 E = 250.00 }
I19f: C9H7 + O -> C9H6O + H { A = 2.80E+13 n = .00 E = .00 }
I20f: C9H7 + O2 -> C9H6O + OH { A = 1.74E+07 n = 1.30 E = 73.92 }
I21 : C9H7 + HO2 -> C9H6O + H2O { A = 1.24E+13 n = .00 E = .00 }
I22 : C9H7 + OH -> C9H6O + 2H { A = 4.08E+12 n = .00 E = .00 }
# From A-C3H5 + C3H3
I23 : C9H7 + C3H3 -> A2R5-C12H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
# Indenone
# --------
# Wang & Brezinsky 1998
I31 : C9H6O -> O-C6H4 + C2H2 + CO { A = 3.37E+44 n = -8.00 E = 454.70 }
# From C5H4O+H
I32 : C9H6O + H -> A1C2H3*-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 }
#==========================================================================#
# #
# Toluene chemistry #
# #
# "Investigation of the reaction of toluene with molecular oxygen #
# in shock-heated gases" #
# Oehlschlaeger, Davidson & Hanson 2006 #
# Combust. Flame 147 (2006) 195-208 #
# #
#==========================================================================#
# Toluene / Benzyl decomposition
# ------------------------------
# Tokmakov et al. 2001 (x1.2 to match exp.)
T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
# Klippenstein et al. 2007
# Almost indep or pressure => HPL
T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 }
T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
# P=1bar - 1000K-2500K
T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
# P=10bar - 1200K-2500K
#04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 8.85E+68 n =-14.23 E = 328.07 }
# Assumed products. Other choices: C7H6 + H, c-C7H7
# Rate from Oehlschlaeger et al. 2006 (1.5 atm) (25%)
T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
# Toluene
# -------
# Oehlschlaeger et al. 2006 (1.5 atm) (20%)
T06f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
# Oehlschlaeger et al. 2006 (1.5 atm) (25%)
T07f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
# Seta, Nakajima & Miyoshi 2006 (35%)
# Better match with Vasudevan, Davidson & Hanson 2005
T08f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
T09f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
T10f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 }
# From C3H8+O (x0.5)
T11f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
# From A1+O (x5/6)
T12f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.69E+12 n = 0.30 E = 18.42 }
T13f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 }
# From C2H6+R (x0.5)
T14f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.22E+14 n = .00 E = 93.12 }
# Baulch et al. 2005
T15f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
# Heckmann, Hippler & Troe 1996
T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 }
# Benzyl radical
# --------------
# Baulch et al. 2005 - k=3.3e14
# Reduced to collision limit rate at T=298K
T17f: A1CH2-C7H7 + O -> A1CH2O-C7H7O { A = 2.28E+14 n = .00 E = .00 }
# Hippler, Reihs & Troe 1991
T18f: A1CH2-C7H7 + OH -> A1CH2OH-C7H8O { A = 2.00E+13 n = .00 E = .00 }
# da Silva & Bozzelli 2008
T19f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
# From A-C3H5 + C3H3
T20 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
# Murakami et al. 2007 - HPL
# Canneaux et al. 2008 - Benzylperoxy isomerization
# Benzylperoxy in Steady State
T21f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
# From A-C3H5 + O2
T22f: A1CH2-C7H7 + O2 -> A1O-C6H5O + CH2O { A = 6.26E+37 n = -8.86 E = 69.38 }
# Benzyl Alcohol / Alcoxy Benzyl
# ------------------------------
# From CH3OH+R->CH3O+RH
T23f: A1CH2O-C7H7O + H + M9 -> A1CH2OH-C7H8O + M9 { A = 4.66E+41 n = -7.44 E = 58.91
Ai= 2.43E+12 ni= .52 Ei= 0.21
fcA = 0.30 fctA = 100
fcb = 0.70 fctb = 90000
fcc = 1.0 fctc = 10000 }
T24f: A1CH2OH-C7H8O + H -> A1CH2O-C7H7O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 }
T25f: A1CH2OH-C7H8O + O -> A1CH2O-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
T26f: A1CH2OH-C7H8O + OH -> A1CH2O-C7H7O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 }
T27f: A1CH2OH-C7H8O + CH3 -> A1CH2O-C7H7O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 }
# Choi, Xia, Park & Lin 2000
# Xia & Lin 2000
T28f: A1--C6H5 + CH2O -> A1-C6H6 + HCO { A = 8.55E+04 n = 2.19 E = 0.16 }
# da Silva & Bozzelli 2009 - P=1atm
T29f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
T30f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
T31f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 }
# From CH3O+R->CH2O+RH (x2/3)
T32f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 }
T33f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 }
T34f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 }
# From CH3O (x2/3)
T35f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 2.85E-13 n = 7.60 E = -14.77 }
# Benzaldehyde
# ------------
# From CH3CHO - Baulch et al. 2005
# Grela & Colussi 1986 - Loss of H then loss of CO
T36 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.10E+16 n = .00 E = 342.00 }
# From CH3CHO
# Baulch et al. 2005
T37 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 }
T38 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 }
T39 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 }
T40 : A1CHO-C7H6O + O2 -> A1--C6H5 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 }
T41 : A1CHO-C7H6O + HO2 -> A1--C6H5 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 }
T42 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 }
# Cresol
# All isomers lumped into meta
# ----------------------------
# From A1OH/A1O
T43f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
T44f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 1.15E+14 n = .00 E = 51.87 }
T45f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 2.81E+13 n = .00 E = 30.76 }
T46f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 2.95E+06 n = 2.00 E = -5.49 }
T47 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 }
# Methyl-phenyl
# All isomers lumped into meta
# ----------------------------
# From A1 (x0.65)
# From symmetry should be x5/6
# Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65
T50f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 }
T51f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 }
T52f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 2.60E+13 n = .00 E = 61.50 }
T53f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 }
T54f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 }
# From A1-
T55f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 }
T56f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 }
T57f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 }
# da Silva, Chen & Bozzelli 2007
# Assumed products for methyloxepinoxy decomposition
T58f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
T59 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 }
T60 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + CO + CO { A = 2.55E+13 n = -0.44 E = -6.90 }
#==========================================================================#
# #
# Ethyl-Benzene chemistry #
# #
# Adapted from C3H8 and Toluene/Benzene chemistry #
# #
#==========================================================================#
# Ethylbenzene
# ------------
# Estimated from C3H7+H - HPL
E01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 }
# Estimated from C2H5+CH3 - HPL
E02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
E03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
# From A1CH3
E04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 }
E05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 }
# From C3H8 (x0.5)
E06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.68E+07 n = 1.97 E = 34.31 }
E07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 9.95E+04 n = 2.68 E = 15.55 }
E08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 2.67E+03 n = 2.94 E = -1.75 }
E09f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
# From C2H6
E10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 }
# Ethylbenzene radicals
# ---------------------
# Tokmakov & Lin 2004
# HPL for both decompositions
E11 : A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 }
E12 : A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 }
# From C3H7
E13f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 }
E14f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 }
E15f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
E16f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 }
# From NC7
E17 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 }
E18 : A1C2H4-C8H9 + CH3O2 -> A1CH2-C7H7 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
#===============================================================================#
# #
# Styrene Chemistry #
# Adapted from C2H4 chemistry #
# Additional rates from Kislov & Mebel 2005 #
# #
#===============================================================================#
# Styrene
# -------
# Greda et al. 1992
ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 }
# Wang & Frenklach 1997 - estimated HPL
ST02f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 }
# Tokmakov & Lin 2004
ST03f: A1C2H3-C8H8 + H -> A1--C6H5 + C2H4 { A = 3.62E+28 n = -4.24 E = 99.85 }
ST04f: A1C2H3-C8H8 + H -> A1-C6H6 + C2H3 { A = 5.62E+24 n = -3.00 E = 82.97 }
# From A1CH3
ST05f: A1C2H3-C8H8 + OH -> A1OH-C6H6O + C2H3 { A = 7.83E+02 n = 2.88 E = 13.48 }
# From C2H4 (x0.5)
ST06f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 }
ST07f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
ST08f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 1.12E+04 n = 2.75 E = 9.27 }
# From A1 (x1/3)
ST09f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
ST10f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
ST11f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
# From C2H4 (x0.5)
# Half for each carbon atoms
ST12f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 5.10E+07 n = 1.66 E = 2.75 }
ST13f: A1C2H3-C8H8 + O -> A1CHO-C7H6O + T-CH2 { A = 3.58E+04 n = 2.47 E = 3.89 }
ST14f: A1C2H3-C8H8 + OH -> A1CH2-C7H7 + CH2O { A = 1.88E+36 n = -7.80 E = 29.54 }
ST15f: A1C2H3-C8H8 + OH -> A1CHO-C7H6O + CH3 { A = 1.88E+36 n = -7.80 E = 29.54 }
# Styryl radical
# --------------
# Kislov & Mebel 2005
ST20f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 3.29E+06 n = 2.05 E = 13.23 }
ST21f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.55 E = 115.34 }
ST22f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 1.44E+11 n = 1.02 E = 161.81 }
ST23f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 3.29E+11 n = 0.49 E = 44.48 }
# From C2H3 (x1/2)
ST24f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 }
ST25f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
# From C2H3 + O
ST26f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
# From C2H3 + O2
ST27 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 }
ST28f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.58E+16 n = -1.39 E = 4.25 }
# Ethynylbenzene
# --------------
# From A1 (x1/3)
ST30f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
ST31f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
ST32f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
# From C2H2
ST33f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 4.05E+06 n = 2.00 E = 7.95 }
ST34f: A1C2H-C8H6 + OH -> A1--C6H5 + HCCOH { A = 1.21E+06 n = 2.00 E = 53.19 }
ST35f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 3.77E+06 n = 1.55 E = 8.81 }
ST36f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 }
#T34f: A1C2H-C8H6 + OH -> A1-C6H6 + HCCO { A = 1.00E+13 n = .00 E = .00 }
#=========================================================================#
# #
# Xylene Oxidation Chemistry #
# Adapted from Toluene Chemistry #
# #
#=========================================================================#
# Xylene
# ------
# From A1CH3 (x2)
XY00f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.50E+18 n = -0.60 E = 396.59 }
XY01f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 4.32E+29 n = -3.58 E = 460.93 }
# From A1CH3+R (x2)
XY02f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 }
XY03f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 2.36E+00 n = 4.09 E = 10.65 }
XY04f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 }
XY05f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 }
XY06f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 }
XY07f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 8.44E+14 n = .00 E = 93.12 }
# From A1CH3+X (x2)
XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 }
XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 }
# !!!! CAREFUL !!!!
# Path from Bounaceur et al. 2005
# Rate from A1+O (x2/3)
XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2H { A = 1.82E+08 n = 1.55 E = 12.93 }
# Xylyl radical
# -------------
# Path from Bournaceur et al. 2005
# Rate from A1CH2
XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
# Total rate from A1CH2+O
# Branching ratio from A1CH2O decomposition
XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 4.37e+18 n = -1.34 E = 6.66 }
XY15f: A1CH3CH2-C8H9 + O -> A1CH3*-C7H7 + CH2O { A = 5.99E+23 n = -2.47 E = 67.75 }
XY16f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 1.97E+22 n = -2.36 E = 34.11 }
XY17 : A1CH3CH2-C8H9 + OH -> A1CH3CHO-C8H8O + H2 { A = 2.00E+13 n = .00 E = .00 }
# From A1CH2+O2
# Addition from Murakami et al. 2009
# Peroxy isomerization from Canneaux et al. 2008
XY18f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 }
XY19f: A1CH3CH2-C8H9 + O2 -> OA1CH3-C7H7O + CH2O { A = 6.57E+03 n = 1.87 E = 20.93 }
# Total rate from A1CH2+O
# Branching ratio from A1CH2O decomposition
XY201: A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 2.28E+13 n = -0.31 E = -2.75 }
XY202: A1CH3CH2-C8H9 + HO2 -> A1CH3*-C7H7 + CH2O + OH { A = 3.13E+18 n = -1.44 E = 58.34 }
XY203: A1CH3CH2-C8H9 + HO2 -> A1CH3-C7H8 + HCO + OH { A = 1.03E+17 n = -1.33 E = 24.70 }
# From A-C3H5 + C3H3
XY22 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
# Tolualdehyde
# ------------
# From A1CH3 & A1CHO decomposition
XY23f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.25E+18 n = -0.60 E = 396.59 }
XY24 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 2.16E+29 n = -3.58 E = 460.93 }
XY25 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.10E+16 n = .00 E = 342.00 }
# From A1CH3+R
XY26f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
XY27f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
XY28f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
XY29f: A1CH3CHO-C8H8O + O2 -> A1CHOCH2-C8H7O + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
XY30f: A1CH3CHO-C8H8O + HO2 -> A1CHOCH2-C8H7O + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
XY31f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.22E+14 n = .00 E = 93.12 }
# From A1CHO+R
XY33 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 }
XY34 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 }
XY35 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 }
XY36 : A1CH3CHO-C8H8O + O2 -> A1CH3*-C7H7 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 }
XY37 : A1CH3CHO-C8H8O + HO2 -> A1CH3*-C7H7 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 }
XY38 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 }
# From A1CH3+H - substitution
XY39f: A1CH3CHO-C8H8O + H -> A1CH3-C7H8 + HCO { A = 2.31E+06 n = 2.17 E = 17.42 }
XY40f: A1CH3CHO-C8H8O + H -> A1CHO-C7H6O + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
# From A1CH3+OH - substitution
XY41f: A1CH3CHO-C8H8O + OH -> HOA1CH3-C7H8O + HCO { A = 7.83E+02 n = 2.88 E = 13.48 }
XY42 : A1CH3CHO-C8H8O + OH -> A1O-C6H5O + H + CO + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
# Tolualdehyde radical
# --------------------
# Total rate from A1CH2+O
# Branching ratio from A1CH2O decomposition
XY43f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 4.37e+18 n = -1.34 E = 6.66 }
XY44 : A1CHOCH2-C8H7O + O -> A1--C6H5 + CO + CH2O { A = 5.99E+23 n = -2.47 E = 67.75 }
XY45f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 1.97E+22 n = -2.36 E = 34.11 }
XY46 : A1CHOCH2-C8H7O + OH -> A1CHOCHO-C8H6O2 + H2 { A = 2.00E+13 n = .00 E = .00 }
XY47f: A1CHOCH2-C8H7O + O2 -> A1CHOCHO-C8H6O2 + OH { A = 1.38E+02 n = 2.42 E = 31.98 }
XY48 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + OH + H { A = 1.19E+09 n = 1.03 E = -9.41 }
# Phthalaldehyde
# --------------
# From A1CHO decomposition (x2)
XY50 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 4.20E+16 n = .00 E = 342.00 }
# From A1CHO+R (x2)
XY51 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 8.18E+09 n = 1.16 E = 10.06 }
XY52 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 1.17E+13 n = .00 E = 7.57 }
XY53 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 5.78E+08 n = 1.35 E = -6.58 }
XY54 : A1CHOCHO-C8H6O2 + O2 -> A1CHO-C7H6O + CO + O2 { A = 2.40E+05 n = 2.50 E = 157.13 }
XY55 : A1CHOCHO-C8H6O2 + HO2 -> A1CHO-C7H6O + CO + HO2 { A = 8.18E+04 n = 2.50 E = 42.69 }
XY56 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 6.98E-08 n = 6.21 E = 6.82 }
# From A1CH3+X (x2) - substitution
XY57f: A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + HCO { A = 4.62E+06 n = 2.17 E = 17.42 }
XY58 : A1CHOCHO-C8H6O2 + OH -> A1O-C6H5O + H + CO + HCO { A = 1.57E+03 n = 2.88 E = 13.48 }
#=========================================================================#
# #
# alpha-MethylNaphthalene chemistry #
# Adapted from Toluene chemistry #
# #
#=========================================================================#
# MethylNaphthalene
# -----------------
N01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
N02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
# Collision Limit at 298K
N04f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 }
N05f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 }
N06f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
N07f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
N08f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
N09f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
N10f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
N11f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
N12f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 4.22E+14 n = .00 E = 93.12 }
N13f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
N14 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 }
N15 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 }
# Methylene-Naphthyl
# ------------------
N16f: A2CH2-C11H9 + O -> A2CH2O-C11H9O { A = 2.28E+14 n = .00 E = .00 }
N17 : A2CH2-C11H9 + OH -> A2CH2O-C11H9O + H { A = 2.00E+13 n = .00 E = .00 }
N18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
# From A-C3H5 + C3H3
N18 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
N20f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
N21f: A2CH2-C11H9 + O2 -> A2O-C10H7O + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 }
# Methoxy-Naphthyl
# ----------------
N22f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
N23f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
N24f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 }
N25f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 }
N26f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 }
N27f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 2.85E-13 n = 7.60 E = -14.77 }
# Naphthaldehyde
# --------------
N28 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.10E+16 n = .00 E = 342.00 }
N29 : A2CHO-C11H8O + H -> A2--C10H7 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 }
N30 : A2CHO-C11H8O + O -> A2--C10H7 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 }
N31 : A2CHO-C11H8O + OH -> A2--C10H7 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 }
N32 : A2CHO-C11H8O + O2 -> A2--C10H7 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 }
N33 : A2CHO-C11H8O + HO2 -> A2--C10H7 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 }
N34 : A2CHO-C11H8O + CH3 -> A2--C10H7 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 }
#==========================================================================#
# #
# Benzene Oxidation Chemistry #
# #
# "Detailed kinetic modeling of benzene and toluene oxidation #
# at high temperatures" #
# Zoran M. Djurisic - Master's Thesis #
# http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ #
# #
#==========================================================================#
########## Benzene oxidation ##########
# Benzene
# -------
# Miller & Klippenstein 2003 (1bar)
# Updated to include HPL from Harding et al. 2005
OX00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 }
# Wang et al. 2000
OX01f: A1--C6H5 + M9 -> O-C6H4 + H + M9 { A = 1.00E+84 n =-18.87 E = 376.98
Ai= 4.30E+12 ni= 0.62 Ei= 323.43
fcA = 0.098 fctA = 696
fcb = 0.902 fctb = 358
fcc = 1.0 fctc = 3856 }
OX02f: C4H2 + C2H2 -> O-C6H4 { A = 5.00E+78 n =-19.31 E = 284.18 }
# Mebel & Lin 1997
OX03f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 }
# Seta, Nakajima & Miyoshi 2006
OX04f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 }
OX05f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 }
# From C2H4 + O2 (x1.5)
# Hua, Ruscic, Wang 2005
# Backward ~ 2e12
OX06f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 }
# Taatjes, Wang, et al. 2010
# Refitted
OX07f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 }
OX08f: A1-C6H6 + O -> A1OH-C6H6O { A = 2.03E+12 n = 0.30 E = 18.42 }
OX09f: A1-C6H6 + O -> C5H6 + CO { A = 5.80E+16 n = -0.77 E = 63.98 }
# Lindsted & Skevis 1994 (x2.0)
OX10f: A1-C6H6 + O -> A1--C6H5 + OH { A = 4.00E+13 n = .00 E = 61.50 }
# Phenyl radical
# --------------
# da Silva, Chen & Bozzelli 2007
# From 3/4-methylphenyl + O2
OX11f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
# Frank, Herzler, Just & Wahl 1994
OX12f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 }
OX13f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 }
OX14f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 }
OX15f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 }
# Tokmakov & Lin 1999/2002
OX16f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 }
# Phenol
# ------
# Xu & Lin 2006
# Rates for 1 atm
# Formation of CO x0.765 to better match Horn & Roy 1989
OX17f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 }
OX18f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
# From CH3OH+R
# Jodkowski, Rayez, & Rayez 1999
OX19f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 }
OX20f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 }
OX21f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 }
# Brezinsky et al. 1998
OX22f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 }
# Phenoxy radical
# 2-B1 state for O=C6H5
# ---------------------
# Murakami et al. 2003
OX23f: A1O-C6H5O -> CO + C5H5 { A = 2.90E+10 n = .00 E = 152.40 }
# From C2H5 + O (x2)
OX24f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 }
# From A-C3H5 + O2 - Total rate (x3/2)
OX25f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
# p-Benzoquinone
# Thermoprop & Reactions for para
# -------------------------------
OX26f: OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 }
OX27f: OC6H4O + H -> T-C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 }
OX28 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 }
########## Naphthalene oxidation ##########
# Naphthalene
# 5/3 of the rate for A1
# ----------------------
OX30f: A2-C10H8 + O -> A2O-C10H7O + H { A = 1.83E+13 n = .00 E = 18.95 }
OX31f: A2-C10H8 + O -> A2OH-C10H8O { A = 1.83E+13 n = .00 E = 18.95 }
OX32f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 }
# Naphthyl radical
# Full rate for A1-
# -----------------
OX33f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
OX34f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
OX35 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
OX36 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
OX37f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
OX38f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
OX39f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
OX40f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
# Naphthol
# Full rate for A1OH
# ------------------
OX41f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 }
OX42f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
OX43f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 }
OX44f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 }
OX45f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 }
# Naphthoxy radical
# Full rate for A1O
# -----------------
OX46f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 }
OX47 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 }
OX48 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
########## Higher PAH oxidation ##########
# From A1-+O2
OX50 : A3--C14H9 + O2 -> A2C2H2B-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
OX51 : A3*-C14H9 + O2 -> A2C2H2A-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
OX52 : A4--C16H9 + O2 -> A3--C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
OX53 : A2R5--C12H7 + O2 -> A2--C10H7 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
OX54 : A3R5--C16H9 + O2 -> A3--C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
# From A1+OH
# Rescaled by number of active sites
OX60 : A3-C14H10 + OH -> A2C2HA-C12H8 + CH3 + CO { A = 1.10E+02 n = 3.25 E = 23.39 }
OX61 : A3-C14H10 + OH -> A2C2HB-C12H8 + CH3 + CO { A = 1.10E+02 n = 3.25 E = 23.39 }
OX62 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
OX63 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 }
OX64 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
OX65 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
OX66 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
#=========================================================================#
# #
# NOx chemistry is taken from #
# #
# GRI-MECH version 3.0 #
# http://www.me.berkeley.edu/gri_mech/ #
# #
# Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty #
# Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, #
# Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin #
# #
#=========================================================================#
/*
NO01f: N + NO -> N2 + O { A = 2.70E+13 n = .00 E = 1.49 }
NO02f: N + O2 -> NO + O { A = 9.000E+09 n = 1.000 E = 27.196 }
NO03f: N + OH -> NO + H { A = 3.360E+13 n = 0.000 E = 1.611 }
NO04f: N2O + O -> N2 + O2 { A = 1.400E+12 n = 0.000 E = 45.229 }
NO05f: N2O + O -> 2 NO { A = 2.900E+13 n = 0.000 E = 96.860 }
NO06f: N2O + H -> N2 + OH { A = 3.870E+14 n = 0.000 E = 78.994 }
NO07f: N2O + OH -> N2 + HO2 { A = 2.000E+12 n = 0.000 E = 88.115 }
NO08f: N2O + M28 -> N2 + O + M28 { Ai = 7.910E+10 ni = 0.000 Ei
= 234.388
A = 6.370E+14 n = 0.000 E = 236.982
fcc = 1.0 fctc = 0.0
}
NO09f: HO2 + NO -> NO2 + OH { A = 2.110E+12 n = 0.000 E = -2.008 }
NO10f: NO + O + M29 -> NO2 + M29 { A = 1.060E+20 n = -1.410 E =0.000 }
NO11f: NO2 + O -> NO + O2 { A = 3.900E+12 n = 0.000 E = -1.004 }
NO12f: NO2 + H -> NO + OH { A = 1.320E+14 n = 0.000 E = 1.506 }
NO13f: NH + O -> NO + H { A = 4.000E+13 n = 0.000 E = 0.000 }
NO14f: NH + H -> N + H2 { A = 3.200E+13 n = 0.000 E = 1.381 }
NO15f: NH + OH -> HNO + H { A = 2.000E+13 n = 0.000 E = 0.000 }
NO16f: NH + OH -> N + H2O { A = 2.000E+09 n = 1.200 E = 0.000 }
NO17f: NH + O2 -> HNO + O { A = 4.610E+05 n = 2.000 E = 27.196 }
NO18f: NH + O2 -> NO + OH { A = 1.280E+06 n = 1.500 E = 0.418 }
NO19f: NH + N -> N2 + H { A = 1.500E+13 n = 0.000 E = 0.000 }
NO20f: NH + H2O -> HNO + H2 { A = 2.000E+13 n = 0.000 E = 57.948 }
NO21f: NH + NO -> N2 + OH { A = 2.160E+13 n = -0.230 E = 0.00 }
NO22f: NH + NO -> N2O + H { A = 3.650E+14 n = -0.450 E = 0.000 }
NO23f: NH2 + O -> OH + NH { A = 3.000E+12 n = 0.000 E = 0.000 }
NO24f: NH2 + O -> H + HNO { A = 3.900E+13 n = 0.000 E = 0.000 }
NO25f: NH2 + H -> NH + H2 { A = 4.000E+13 n = 0.000 E = 15.272 }
NO26f: NH2 + OH -> NH + H2O { A = 9.000E+07 n = 1.500 E = -1.925 }
NO27f: NNH -> N2 + H { A = 3.300E+08 n = 0.000 E = 0.000 }
NO28f: NNH + M30 -> N2 + H + M30 { A = 1.300E+14 n = -0.110 E = 20.836 }
NO29f: NNH + O2 -> HO2 + N2 { A = 5.000E+12 n = 0.000 E = 0.000 }
NO30f: NNH + O -> OH + N2 { A = 2.500E+13 n = 0.000 E = 0.000 }
NO31f: NNH + O -> NH + NO { A = 7.000E+13 n = 0.000 E = 0.000 }
NO32f: NNH + H -> H2 + N2 { A = 5.000E+13 n = 0.000 E = 0.000 }
NO33f: NNH + OH -> H2O + N2 { A = 2.000E+13 n = 0.000 E = 0.000 }
NO34f: NNH + CH3 -> CH4 + N2 { A = 2.500E+13 n = 0.000 E = 0.000 }
NO35f: H + NO + M31 -> HNO + M31 { A = 4.480E+19 n = -1.320 E = 3.096 }
NO36f: HNO + O -> NO + OH { A = 2.500E+13 n = 0.000 E = 0.000 }
NO37f: HNO + H -> H2 + NO { A = 9.000E+11 n = 0.720 E = 2.761 }
NO38f: HNO + OH -> NO + H2O { A = 1.300E+07 n = 1.900 E = -3.975 }
NO39f: HNO + O2 -> HO2 + NO { A = 1.000E+13 n = 0.000 E = 54.392 }
NO40f: CN + O -> CO + N { A = 7.700E+13 n = 0.000 E = 0.000 }
NO41f: CN + OH -> NCO + H { A = 4.000E+13 n = 0.000 E = 0.000 }
NO42f: CN + H2O -> HCN + OH { A = 8.000E+12 n = 0.000 E = 31.213 }
NO43f: CN + O2 -> NCO + O { A = 6.140E+12 n = 0.000 E = -1.841 }
NO44f: CN + H2 -> HCN + H { A = 2.950E+05 n = 2.450 E = 9.372 }
NO45f: NCO + O -> NO + CO { A = 2.350E+13 n = 0.000 E = 0.000 }
NO46f: NCO + H -> NH + CO { A = 5.400E+13 n = 0.000 E = 0.000 }
NO47f: NCO + OH -> NO + H + CO { A = 2.500E+12 n = 0.000 E = 0.000 }
NO48f: NCO + N -> N2 + CO { A = 2.000E+13 n = 0.000 E = 0.000 }
NO49f: NCO + O2 -> NO + CO2 { A = 2.000E+12 n = 0.000 E = 83.680 }
NO50f: NCO + M32 -> N + CO + M32 { A = 3.100E+14 n = 0.000 E =226.145 }
NO51f: NCO + NO -> N2O + CO { A = 1.900E+17 n = -1.520 E = 3.09 }
NO52f: NCO + NO -> N2 + CO2 { A = 3.800E+18 n = -2.000 E = 3.347 }
NO53f: HCN + M33 -> H + CN + M33 { A = 1.040E+29 n = -3.300 E =529.694 }
NO54f: HCN + O -> NCO + H { A = 2.030E+04 n = 2.640 E = 20.836 }
NO55f: HCN + O -> NH + CO { A = 5.070E+03 n = 2.640 E = 20.836 }
NO56f: HCN + O -> CN + OH { A = 3.910E+09 n = 1.580 E = 111.294 }
NO57f: HCN + OH -> HOCN + H { A = 1.100E+06 n = 2.030 E = 55.940 }
NO58f: HCN + OH -> HNCO + H { A = 4.400E+03 n = 2.260 E = 26.778 }
NO59f: HCN + OH -> NH2 + CO { A = 1.600E+02 n = 2.560 E = 37.656 }
NO60f: H + HCN + M34 -> H2CN + M34 { Ai = 3.300E+13 ni = 0.000 Ei= 0.000
A = 1.400E+26 n = -3.400 E = 7.950
fcc = 1.0 fctc = 0.0
}
NO61f: H2CN + N -> N2 + T-CH2 { A = 6.000E+13 n = 0.000 E = 1.674 }
NO62f: C + N2 -> CN + N { A = 6.300E+13 n = 0.000 E = 192.548 }
NO63f: CH + N2 -> HCN + N { A = 3.120E+09 n = 0.880 E = 84.224 }
NO64f: CH + N2 + M35 -> HCNN + M35 { Ai = 3.100E+12 ni = 0.150 Ei= 0.000
A = 1.300E+25 n = -3.160 E = 3.096
fcA = 3.330E-01 fctA = 2.350E+02 fcb = 6.670E-01 fctb =
2.117E+03 fcc = 1 fctc = 4.536E+03
}
NO65f: T-CH2 + N2 -> HCN + NH { A = 1.000E+13 n = 0.000 E = 309.616 }
NO66f: S-CH2 + N2 -> NH + HCN { A = 1.000E+11 n = 0.000 E = 271.960 }
NO67f: C + NO -> CN + O { A = 1.900E+13 n = 0.000 E = 0.000 }
NO68f: C + NO -> CO + N { A = 2.900E+13 n = 0.000 E = 0.000 }
NO69f: CH + NO -> HCN + O { A = 4.100E+13 n = 0.000 E = 0.000 }
NO70f: CH + NO -> H + NCO { A = 1.620E+13 n = 0.000 E = 0.000 }
NO71f: CH + NO -> N + HCO { A = 2.460E+13 n = 0.000 E = 0.000 }
NO72f: T-CH2 + NO -> H + HNCO { A = 3.100E+17 n = -1.380 E = 5.314 }
NO73f: T-CH2 + NO -> OH + HCN { A = 2.900E+14 n = -0.690 E = 3.180 }
NO74f: T-CH2 + NO -> H + HCNO { A = 3.800E+13 n = -0.360 E = 2.427 }
NO75f: S-CH2 + NO -> H + HNCO { A = 3.100E+17 n = -1.380 E = 5.314 }
NO76f: S-CH2 + NO -> OH + HCN { A = 2.900E+14 n = -0.690 E = 3.180 }
NO77f: S-CH2 + NO -> H + HCNO { A = 3.800E+13 n = -0.360 E = 2.427 }
NO78f: CH3 + NO -> HCN + H2O { A = 9.600E+13 n = 0.000 E = 120.499 }
NO79f: CH3 + NO -> H2CN + OH { A = 1.000E+12 n = 0.000 E = 91.002 }
NO80f: HCNN + O -> CO + H + N2 { A = 2.200E+13 n = 0.000 E = 0.000 }
NO81f: HCNN + O -> HCN + NO { A = 2.000E+12 n = 0.000 E = 0.000 }
NO82f: HCNN + O2 -> O + HCO + N2 { A = 1.200E+13 n = 0.000 E = 0.000 }
NO83f: HCNN + OH -> H + HCO + N2 { A = 1.200E+13 n = 0.000 E = 0.000 }
NO84f: HCNN + H -> T-CH2 + N2 { A = 1.000E+14 n = 0.000 E = 0.000 }
NO85f: HNCO + O -> NH + CO2 { A = 9.800E+07 n = 1.410 E = 35.564 }
NO86f: HNCO + O -> HNO + CO { A = 1.500E+08 n = 1.570 E = 184.096 }
NO87f: HNCO + O -> NCO + OH { A = 2.200E+06 n = 2.110 E = 47.698 }
NO88f: HNCO + H -> NH2 + CO { A = 2.250E+07 n = 1.700 E = 15.899 }
NO89f: HNCO + H -> H2 + NCO { A = 1.050E+05 n = 2.500 E = 55.647 }
NO90f: HNCO + OH -> NCO + H2O { A = 3.300E+07 n = 1.500 E = 15.062 }
NO91f: HNCO + OH -> NH2 + CO2 { A = 3.300E+06 n = 1.500 E = 15.062 }
NO92f: HNCO + M36 -> NH + CO + M36 { A = 1.180E+16 n = 0.000 E = 354.468 }
NO93f: HCNO + H -> H + HNCO { A = 2.100E+15 n = -0.690 E = 11.924 }
NO94f: HCNO + H -> OH + HCN { A = 2.700E+11 n = 0.180 E = 8.870 }
NO95f: HCNO + H -> NH2 + CO { A = 1.700E+14 n = -0.750 E = 12.092 }
NO96f: HOCN + H -> H + HNCO { A = 2.000E+07 n = 2.000 E = 8.368 }
NO97f: HCCO + NO -> HCNO + CO { A = 9.000E+12 n = 0.000 E = 0.000 }
NO98f: CH3 + N -> H2CN + H { A = 6.100E+14 n = -0.310 E = 1.213 }
NO99f: CH3 + N -> HCN + H2 { A = 3.700E+12 n = 0.150 E = -0.377 }
NO100f: NH3 + H -> NH2 + H2 { A = 5.400E+05 n = 2.400 E = 41.484 }
NO101f: NH3 + OH -> NH2 + H2O { A = 5.000E+07 n = 1.600 E = 3.996 }
NO102f: NH3 + O -> NH2 + OH { A = 9.400E+06 n = 1.940 E = 27.029 }
NO103f: NH + CO2 -> HNO + CO { A = 1.000E+13 n = 0.000 E = 60.040 }
NO104f: CN + NO2 -> NCO + NO { A = 6.160E+15 n = -0.752 E = 1.443 }
NO105f: NCO + NO2 -> N2O + CO2 { A = 3.250E+12 n = 0.000 E = -2.950 }
NO106f: N + CO2 -> NO + CO { A = 3.000E+12 n = 0.000 E = 47.279 }
*/
#================================================================#
# #
# Soot Formation #
# #
#================================================================#
###### H-Abstraction ######
# Tokmakov & Lin 1999/2002
# Rates indep of pressure
# 1/6 of forward and full backward
SOOT1f: Soot-CH + OH -> Soot-C + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
SOOT1b: Soot-C + H2O -> Soot-CH + OH { A = 6.44E-01 n = 3.79 E = 27.96 }
# Mebel & Lin 1997
# Rates indep of pressure
# 1/6 of forward and full backward
SOOT2f: Soot-CH + H -> Soot-C + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
SOOT2b: Soot-C + H2 -> Soot-CH + H { A = 8.68E+04 n = 2.36 E = 25.46 }
# Harding, Georgievskii & Klippenstein 2005
# High Pressure Limit
# 1/6 of forward and full backward
SOOT3f: Soot-CH -> Soot-C + H { A = 1.13E+16 n = -0.06 E = 476.05 }
SOOT3b: Soot-C + H -> Soot-CH { A = 4.17E+13 n = 0.15 E = .00 }
###### C2H2-Addition ######
# Tokmakov & Lin 2004
# High pressure rates for A1- + C2H2 <=> A1C2H2 (x2)
SOOT4: Soot-C + C2H2 -> Soot-CH noCheck { A = 2.52E+09 n = 1.10 E = 17.13 }
###### Oxidation ######
# Assume first reaction step is the limiting step:
# Attack by O2 or OH
# Kazakov, Wang & Frenklach 1995
SOOT5: Soot-C + O2 -> Soot-C + 2CO noCheck { A = 2.20E+12 n = .00 E = 31.38 }
# Sarofim 1981
# Directly Coded in FlameMaster
# From collision efficiency - 0.13
SOOT6 : Soot-CH + OH -> Soot-C + CO noCheck { A = 0.00E+00 n = .00 E = .00 }
# **** Third Body *****
Let [M0] = 1.0 [OTHER].
Let [M1] = 0.00 [H2] + 0.00 [H2O] + 0.00 [CO2] + 0.63 [AR] + 1.0 [OTHER].
Let [M2] = 2.00 [H2] + 6.30 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.38 [AR] + 1.0 [OTHER].
Let [M3] = 2.00 [H2] + 12.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.70 [AR] + 1.0 [OTHER].
Let [M4] = 2.40 [H2] + 15.40 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.83 [AR] + 1.0 [OTHER].
Let [M5] = 0.75 [H2] + 11.89 [H2O] + 1.09 [CO] + 2.18 [CO2] + 0.50 [AR] + 0.85 [O2] + 1.0 [OTHER].
Let [M6] = 2.00 [H2] + 6.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.70 [AR] + 1.0 [OTHER].
Let [M7] = 2.00 [H2] + 12.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.70 [AR] + 1.0 [OTHER].
Let [M8] = 2.00 [H2] + 0.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
Let [M9] = 2.00 [H2] + 6.00 [H2O] + 1.50 [CO] + 2.00 [CO2] + 0.70 [AR] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].
/*
let M28 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.62 [AR] + 1.0 [OTHER].
let M29 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M30 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M31 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M32 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M33 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M34 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
let M35 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 1.00 [AR] + 1.0 [OTHER].
let M36 = 2.00 [H2] + 6.00 [H2O] + 2.00 [CH4] + 1.50 [CO] + 2.00 [CO2] + 3.00 [C2H6] + 0.70 [AR] + 1.0 [OTHER].
*/