1 |
gblanqu |
2.0 |
Let allowed atoms be C, H, O, N, AR. |
2 |
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Let additional species be N2. |
3 |
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Let temperature exponent be n_k. |
4 |
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Let order of reaction be n. |
5 |
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Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ]. |
6 |
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Let units for E be [ kJ / mole ]. |
7 |
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Let symbol for soot be SOOT. |
8 |
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9 |
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10 |
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#=========================================================================# |
11 |
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# # |
12 |
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# "An Improved H2/O2 Mechanism # |
13 |
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# based on Recent Shock Tube/Laser Absorption Measurements" # |
14 |
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# Hong, Davidson, Hanson, Combust. Flame (2011) # |
15 |
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# # |
16 |
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#=========================================================================# |
17 |
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18 |
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19 |
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# Hydrogen/oxygen |
20 |
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# --------------- |
21 |
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22 |
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1f: H + O2 -> O + OH { A = 1.04E+14 n = .00 E = 63.96 } |
23 |
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2f: O + H2 -> H + OH { A = 3.82E+12 n = .00 E = 33.25 } |
24 |
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3f: O + H2 -> H + OH { A = 8.79E+14 n = .00 E = 80.21 } |
25 |
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4f: OH + H2 -> H + H2O { A = 2.17E+08 n = 1.52 E = 14.46 } |
26 |
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5f: OH + OH -> O + H2O { A = 3.57E+04 n = 2.40 E = -8.83 } |
27 |
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28 |
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# Davis et al. 2005 |
29 |
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6f: 2 H + M1 -> H2 + M1 { A = 1.78E+18 n = -1.00 E = .00 } |
30 |
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7f: 2 H + H2 -> H2 + H2 { A = 9.00E+16 n = -0.60 E = .00 } |
31 |
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8f: 2 H + H2O -> H2 + H2O { A = 5.62E+19 n = -1.25 E = .00 } |
32 |
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9f: 2 H + CO2 -> H2 + CO2 { A = 5.50E+20 n = -2.00 E = .00 } |
33 |
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34 |
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10f: O + H + M2 -> OH + M2 { A = 4.71E+18 n = -1.00 E = .00 } |
35 |
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11f: O + O + M3 -> O2 + M3 { A = 6.16E+15 n = -0.50 E = .00 } |
36 |
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12f: O + O + AR -> O2 + AR { A = 1.89E+13 n = .00 E = -7.48 } |
37 |
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38 |
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# All rates recombined into a single |
39 |
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# Similar to Davis et al. 2005 |
40 |
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# Collider efficiency evaluated at 1200K |
41 |
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13f: H + O2 + M4 -> HO2 + M4 { Ai= 5.59E+13 ni= 0.20 Ei= .00 |
42 |
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A = 2.65E+19 n = -1.30 E = .00 |
43 |
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fca = 0.3 fcta = 1.0E-10 |
44 |
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fcb = 0.7 fctb = 1.0E+10 |
45 |
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fcc = 1.0 fctc = 1.0E+10 } |
46 |
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47 |
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14f: H2O + M5 -> OH + H + M5 { A = 6.06E+27 n = -3.31 E = 505.30 } |
48 |
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15f: H2O + H2O -> OH + H + H2O { A = 1.00E+26 n = -2.44 E = 502.75 } |
49 |
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50 |
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51 |
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# Hydroperoxy radical |
52 |
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# ------------------- |
53 |
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54 |
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16f: HO2 + H -> H2 + O2 { A = 3.66E+06 n = 2.09 E = -6.07 } |
55 |
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17f: HO2 + H -> O + H2O { A = 1.45E+12 n = .00 E = .00 } |
56 |
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18f: HO2 + H -> OH + OH { A = 7.08E+13 n = .00 E = 1.26 } |
57 |
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19f: HO2 + O -> OH + O2 { A = 1.63E+13 n = .00 E = -1.86 } |
58 |
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59 |
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20f: HO2 + OH -> H2O + O2 { A = 2.89E+13 n = .00 E = -2.09 } |
60 |
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21f: HO2 + HO2 -> H2O2 + O2 { A = 1.30E+11 n = .00 E = -6.71 } |
61 |
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22f: HO2 + HO2 -> H2O2 + O2 { A = 4.20E+14 n = .00 E = 50.12 } |
62 |
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63 |
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64 |
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# Hydrogen peroxide |
65 |
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# ----------------- |
66 |
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67 |
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# Low P from Hong et al. 2011 - refitted |
68 |
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# Rest from Davis et al. 2005 |
69 |
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23f: 2 OH + M6 -> H2O2 + M6 { A = 2.73E+19 n = -1.50 E = -9.59 |
70 |
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Ai= 1.11E+14 ni= -0.37 Ei= .00 |
71 |
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fcA = 0.2654 fctA = 94 |
72 |
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fcb = 0.7346 fctb = 1756 |
73 |
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fcc = 1.0 fctc = 5182 } |
74 |
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75 |
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24f: H2O2 + H -> H2O + OH { A = 1.02E+13 n = .00 E = 14.97 } |
76 |
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25f: H2O2 + H -> HO2 + H2 { A = 1.21E+07 n = 2.00 E = 21.76 } |
77 |
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26f: H2O2 + O -> HO2 + OH { A = 8.43E+11 n = .00 E = 16.61 } |
78 |
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27f: H2O2 + OH -> HO2 + H2O { A = 1.74E+12 n = .00 E = 1.33 } |
79 |
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28f: H2O2 + OH -> HO2 + H2O { A = 7.59E+13 n = .00 E = 29.77 } |
80 |
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81 |
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82 |
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83 |
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#=========================================================================# |
84 |
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# # |
85 |
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# "An optimized kinetic model of H2/CO combustion" # |
86 |
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# Davis, Joshi, Wang, and Egolfopoulos # |
87 |
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# Proc. Comb. Inst. 30 (2005) 1283-1292 # |
88 |
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# # |
89 |
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#=========================================================================# |
90 |
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91 |
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92 |
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# Carbon oxides |
93 |
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# ------------- |
94 |
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95 |
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30f: CO + O + M7 -> CO2 + M7 { A = 1.17E+24 n = -2.79 E = 17.54 |
96 |
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Ai= 1.36E+10 ni= .00 Ei= 9.97 |
97 |
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fcc = 1.0 fctc = 0.0 } |
98 |
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31f: CO + OH -> CO2 + H { A = 8.00E+11 n = 0.14 E = 30.76 } |
99 |
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32f: CO + OH -> CO2 + H { A = 8.78E+10 n = 0.03 E = -0.07 } |
100 |
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33f: CO + O2 -> CO2 + O { A = 1.12E+12 n = .00 E = 199.58 } |
101 |
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34f: CO + HO2 -> CO2 + OH { A = 3.01E+13 n = .00 E = 96.23 } |
102 |
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103 |
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35f: HCO + M8 -> CO + H + M8 { A = 1.87E+17 n = -1.00 E = 71.13 } |
104 |
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36f: HCO + H2O -> CO + H + H2O { A = 2.24E+18 n = -1.00 E = 71.13 } |
105 |
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106 |
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37f: HCO + H -> CO + H2 { A = 1.20E+14 n = .00 E = .00 } |
107 |
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38f: HCO + O -> CO + OH { A = 3.00E+13 n = .00 E = .00 } |
108 |
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39f: HCO + OH -> CO + H2O { A = 3.02E+13 n = .00 E = .00 } |
109 |
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110 |
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40f: HCO + O -> CO2 + H { A = 3.00E+13 n = .00 E = .00 } |
111 |
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112 |
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# New fit to experimental data |
113 |
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# Colbergs & Friedrichs 2006 |
114 |
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41f: HCO + O2 -> CO + HO2 { A = 5.31E+10 n = 0.69 E = -0.52 } |
115 |
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116 |
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117 |
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118 |
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#=========================================================================# |
119 |
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# # |
120 |
gblanqu |
2.2 |
# Kinetics of Excited states compiled mostly from # |
121 |
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# Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 # |
122 |
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# Bozkurt, Fiki, Schulz - Appl Phys B (2012) # |
123 |
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# (some rates reduced to collison limit) # |
124 |
gblanqu |
2.0 |
# # |
125 |
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#=========================================================================# |
126 |
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127 |
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128 |
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# Excited OH* |
129 |
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# ----------- |
130 |
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131 |
gblanqu |
2.2 |
# Reduced by 2 to match abs values |
132 |
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E01f: O + H + M10 -> S-OH + M10 { A = 3.00E+12 n = .00 E = 25.00 } |
133 |
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E02f: CH + O2 -> S-OH + CO { A = 8.00E+10 n = .00 E = .00 } |
134 |
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135 |
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E03f: S-OH -> OH { A = 1.45E+06 n = .00 E = .00 } |
136 |
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E04f: S-OH + AR -> OH + AR { A = 1.69E+12 n = .00 E = 17.32 } |
137 |
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E05f: S-OH + N2 -> OH + N2 { A = 1.08E+11 n = 0.50 E = -5.19 } |
138 |
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E06f: S-OH + O2 -> OH + O2 { A = 2.10E+12 n = 0.50 E = -2.02 } |
139 |
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E07f: S-OH + H2O -> OH + H2O { A = 1.55E+12 n = 0.50 E = -3.61 } |
140 |
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E08f: S-OH + CO -> OH + CO { A = 2.28E+12 n = 0.50 E = -3.30 } |
141 |
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E09f: S-OH + CO2 -> OH + CO2 { A = 1.61E+12 n = 0.50 E = -4.06 } |
142 |
gblanqu |
2.0 |
|
143 |
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144 |
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# Excited CH* |
145 |
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# ----------- |
146 |
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147 |
gblanqu |
2.2 |
E11f: C + H + M0 -> S-CH + M0 { A = 3.63E+13 n = .00 E = .00 } |
148 |
gblanqu |
2.0 |
|
149 |
gblanqu |
2.2 |
# Devreindt, Peeters et al. 1997 |
150 |
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E12f: C2H + O -> S-CH + CO { A = 1.44E+13 n = .00 E = 1.91 } |
151 |
gblanqu |
2.0 |
|
152 |
gblanqu |
2.2 |
E13f: S-CH -> CH { A = 1.86E+06 n = .00 E = .00 } |
153 |
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E14f: S-CH + AR -> CH + AR { A = 3.13E+11 n = .00 E = .00 } |
154 |
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E15f: S-CH + N2 -> CH + N2 { A = 3.03E+02 n = 3.40 E = -1.70 } |
155 |
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E16f: S-CH + O2 -> CH + O2 { A = 2.48E+06 n = 2.14 E = -7.20 } |
156 |
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E17f: S-CH + H2O -> CH + H2O { A = 5.30E+13 n = .00 E = .00 } |
157 |
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E18f: S-CH + CO -> CH + CO { A = 2.44E+12 n = 0.50 E = .00 } |
158 |
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E19f: S-CH + CO2 -> CH + CO2 { A = 2.40E-01 n = 4.30 E = -7.10 } |
159 |
gblanqu |
2.0 |
|
160 |
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161 |
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162 |
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#=========================================================================# |
163 |
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# # |
164 |
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# GRI-MECH version 3.0 # |
165 |
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# http://www.me.berkeley.edu/gri_mech/ # |
166 |
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# # |
167 |
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# Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty # |
168 |
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# Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, # |
169 |
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# Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin # |
170 |
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# # |
171 |
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#=========================================================================# |
172 |
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173 |
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# Carbon |
174 |
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# ------ |
175 |
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176 |
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G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 } |
177 |
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G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 } |
178 |
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179 |
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180 |
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# Methylidyne |
181 |
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# ----------- |
182 |
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183 |
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# Back to value before GRI opt |
184 |
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# Dean, Davidson, Hanson 1991 |
185 |
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G03f: CH + H -> C + H2 { A = 1.10E+14 n = .00 E = .00 } |
186 |
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187 |
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G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 } |
188 |
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G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 } |
189 |
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G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 } |
190 |
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G07f: CH + H2 + M9 -> CH3 + M9 { A = 4.82E+25 n = -2.80 E = 2.47 |
191 |
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Ai= 1.97E+12 ni= 0.43 Ei= -1.55 |
192 |
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fcA = 0.422 fctA = 122 |
193 |
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fcb = 0.578 fctb = 2535 |
194 |
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fcc = 1.0 fctc = 9365 } |
195 |
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G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 } |
196 |
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G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 } |
197 |
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G10f: CH + CO + M9 -> HCCO + M9 { A = 2.69E+28 n = -3.74 E = 8.10 |
198 |
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Ai= 5.00E+13 ni= .00 Ei= .00 |
199 |
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fcA = 0.4243 fctA = 237 |
200 |
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fcb = 0.5757 fctb = 1652 |
201 |
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fcc = 1.0 fctc = 5069 } |
202 |
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G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 } |
203 |
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204 |
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205 |
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# Methylene (triplet) |
206 |
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# ------------------- |
207 |
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|
208 |
gblanqu |
2.2 |
# Ai reduced due to collision limit |
209 |
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G12f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69 |
210 |
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Ai= 4.19E+14 ni= .00 Ei= .00 |
211 |
gblanqu |
2.0 |
fcA = 0.438 fctA = 91 |
212 |
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fcb = 0.562 fctb = 5836 |
213 |
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fcc = 1.0 fctc = 8552 } |
214 |
gblanqu |
2.2 |
G13f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 } |
215 |
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G14f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 } |
216 |
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G15f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 } |
217 |
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G16f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 } |
218 |
gblanqu |
2.0 |
|
219 |
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# Alvarez, Moore, 1994 |
220 |
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# Lee, Matsui, Chen, Wang 2012 |
221 |
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# (revised branching ratios 0.58/0.20/0.22) |
222 |
gblanqu |
2.2 |
G17f: T-CH2 + O2 -> HCO + OH { A = 9.57E+12 n = .00 E = 7.27 } |
223 |
|
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G18f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 } |
224 |
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G19f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 } |
225 |
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226 |
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G20f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 } |
227 |
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G21f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 } |
228 |
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G22f: T-CH2 + CO + M9 -> CH2CO + M9 { A = 2.69E+33 n = -5.11 E = 29.69 |
229 |
gblanqu |
2.0 |
Ai= 8.10E+11 ni= .50 Ei= 18.87 |
230 |
|
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fcA = 0.4093 fctA = 275 |
231 |
|
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fcb = 0.5907 fctb = 1226 |
232 |
|
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fcc = 1.0 fctc = 5185 } |
233 |
gblanqu |
2.2 |
G23f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 } |
234 |
|
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G24f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 } |
235 |
|
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G25 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 } |
236 |
gblanqu |
2.0 |
|
237 |
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238 |
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# Methylene (singlet) |
239 |
|
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# ------------------- |
240 |
|
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|
241 |
gblanqu |
2.2 |
G26f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 } |
242 |
|
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G27f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 } |
243 |
|
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G28f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 } |
244 |
|
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G29f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 } |
245 |
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G30f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 } |
246 |
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247 |
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G31f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 } |
248 |
|
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G32f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 } |
249 |
|
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G33f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 } |
250 |
|
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G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 } |
251 |
|
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G35 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 } |
252 |
|
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G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 } |
253 |
gblanqu |
2.3 |
|
254 |
|
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G37f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 } |
255 |
|
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G38 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 } |
256 |
|
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G39f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 } |
257 |
gblanqu |
2.0 |
|
258 |
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259 |
|
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# Formaldehyde |
260 |
|
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# ------------ |
261 |
|
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|
262 |
gblanqu |
2.2 |
# Fridrichs, Davidson, Hanson 2004 |
263 |
|
|
# k0 fitted to reproduce k(1atm) - Same Fc as before |
264 |
gblanqu |
2.3 |
G40f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33 |
265 |
gblanqu |
2.2 |
Ai= 8.36E+17 ni= -0.50 Ei= 373.00 |
266 |
|
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fcA = 0.2176 fctA = 271 |
267 |
|
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fcb = 0.7824 fctb = 2755 |
268 |
|
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fcc = 1.0 fctc = 6570 } |
269 |
gblanqu |
2.3 |
G41f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10 |
270 |
gblanqu |
2.2 |
Ai= 1.23E+14 ni= .00 Ei= 347.00 |
271 |
|
|
fcA = 0.068 fctA = 197 |
272 |
|
|
fcb = 0.932 fctb = 1540 |
273 |
|
|
fcc = 1.0 fctc = 10300 } |
274 |
|
|
|
275 |
|
|
# Wang, Dames, Davidson, Hanson 2014 |
276 |
gblanqu |
2.3 |
G42f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 } |
277 |
gblanqu |
2.0 |
|
278 |
gblanqu |
2.2 |
# Xu, Zhu, Lin 2006 |
279 |
gblanqu |
2.3 |
G43f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 } |
280 |
gblanqu |
2.0 |
|
281 |
gblanqu |
2.3 |
G44f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 } |
282 |
|
|
G45f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 } |
283 |
|
|
G46f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 } |
284 |
gblanqu |
2.2 |
|
285 |
|
|
# Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014 |
286 |
|
|
# (reduced due to collision limit) |
287 |
gblanqu |
2.3 |
G47f: CH2O + CH -> CH2CO + H { A = 2.68E+14 n = -0.32 E = -3.21 } |
288 |
gblanqu |
2.0 |
|
289 |
|
|
|
290 |
|
|
# Methyl radical |
291 |
|
|
# -------------- |
292 |
|
|
|
293 |
|
|
# Golden 2013 |
294 |
|
|
# Baulch et al.; Troe Ushakov |
295 |
gblanqu |
2.3 |
G48f: CH3 + H + M9 -> CH4 + M9 { A = 2.79E+34 n = -5.10 E = 11.65 |
296 |
gblanqu |
2.0 |
Ai= 4.36E+13 ni= 0.19 Ei= .00 |
297 |
|
|
fcA = 0.37 fctA = 61 |
298 |
|
|
fcb = 0.63 fctb = 3315 |
299 |
|
|
fcc = 1.0 fctc = 1e10 } |
300 |
|
|
|
301 |
gblanqu |
2.3 |
# Harding, Klippenstein, Georgievskii 2005 - Total rate |
302 |
|
|
# Xu, Ragunath, Lin 2015 - Branching ratios |
303 |
|
|
G49f: CH3 + O -> CH2O + H { A = 3.32E+13 n = 0.05 E = -0.57 } |
304 |
|
|
G50f: CH3 + O -> HCO + H2 { A = 2.22E+13 n = 0.05 E = -0.57 } |
305 |
|
|
|
306 |
|
|
# Jasper, Klippenstein, Harding, Ruscic 2007 - fitted 1atm |
307 |
|
|
# rate for S-CH2 80% larger than Xu, Xu, Lin 2007 |
308 |
|
|
G51f: CH3 + OH -> T-CH2 + H2O { A = 4.24E+04 n = 2.57 E = 16.73 } |
309 |
|
|
G52f: CH3 + OH -> S-CH2 + H2O { A = 1.81E+15 n = -0.77 E = 5.54 } |
310 |
gblanqu |
2.0 |
|
311 |
|
|
# Petersen et al. 2007 |
312 |
gblanqu |
2.3 |
G53f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 } |
313 |
|
|
G54f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 } |
314 |
|
|
G55f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36 |
315 |
gblanqu |
2.0 |
Ai= 1.01E+08 ni= 1.63 Ei= .00 |
316 |
|
|
fca = 0.955 fcta = 880.1 |
317 |
|
|
fcb = 0.045 fctb = 2.5E+9 |
318 |
|
|
fcc = 1 fctc = 1.786E+09 } |
319 |
gblanqu |
2.3 |
G56f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 } |
320 |
|
|
G57 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 } |
321 |
|
|
G58 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 } |
322 |
|
|
G59 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 } |
323 |
gblanqu |
2.0 |
|
324 |
|
|
# Jasper, Klippensteion, Harding 2009 |
325 |
gblanqu |
2.3 |
G60f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 } |
326 |
|
|
G61f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 } |
327 |
gblanqu |
2.0 |
|
328 |
gblanqu |
2.3 |
G62f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 } |
329 |
|
|
G63f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 } |
330 |
|
|
G64f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 } |
331 |
gblanqu |
2.2 |
|
332 |
gblanqu |
2.3 |
G65f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 } |
333 |
|
|
G66f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 } |
334 |
|
|
G67f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 } |
335 |
|
|
G68f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 } |
336 |
|
|
G69f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 } |
337 |
gblanqu |
2.0 |
|
338 |
|
|
|
339 |
gblanqu |
2.3 |
# Methoxy/hydroxymethyl radicals |
340 |
|
|
# ------------------------------ |
341 |
gblanqu |
2.0 |
|
342 |
gblanqu |
2.2 |
# Dames & Golden 2013 |
343 |
gblanqu |
2.3 |
G70f: CH2OH + M11 -> CH2O + H + M11 { A = 3.50E+21 n = -1.99 E = 100.41 |
344 |
gblanqu |
2.2 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61 |
345 |
|
|
fcA = 0.156 fctA = 900 |
346 |
|
|
fcb = 0.844 fctb = 1 |
347 |
|
|
fcc = 1.0 fctc = 3315 } |
348 |
gblanqu |
2.3 |
G71f: CH3O + M11 -> CH2O + H + M11 { A = 6.02E+16 n = -0.55 E = 75.41 |
349 |
gblanqu |
2.2 |
Ai= 1.13E+10 ni= 1.21 Ei= 100.77 |
350 |
|
|
fcA = 0.659 fctA = 28 |
351 |
|
|
fcb = 0.341 fctb = 1000 |
352 |
|
|
fcc = 1.0 fctc = 2339 } |
353 |
|
|
|
354 |
gblanqu |
2.0 |
|
355 |
gblanqu |
2.3 |
# Xu, Xu, Lin 2007 |
356 |
|
|
G72f: CH3O + H -> CH3 + OH { A = 4.65E+13 n = 0.28 E = 0.12 } |
357 |
|
|
G73f: CH2OH + H -> CH3 + OH { A = 1.82E+13 n = 0.16 E = 0.47 } |
358 |
|
|
G74f: CH3O + H -> CH2O + H2 { A = 7.59E+08 n = 1.50 E = -2.17 } |
359 |
|
|
G75f: CH2OH + H -> CH2O + H2 { A = 4.01E+06 n = 1.86 E = 0.62 } |
360 |
|
|
|
361 |
|
|
G76f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
362 |
|
|
G77f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
363 |
|
|
|
364 |
|
|
# Chai, Hu, Dibble 2014 |
365 |
|
|
G78f: CH3O + O2 -> CH2O + HO2 { A = 2.29E+03 n = 2.40 E = 1.73 } |
366 |
gblanqu |
2.0 |
|
367 |
gblanqu |
2.3 |
G79f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
368 |
|
|
G80f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
369 |
gblanqu |
2.0 |
|
370 |
gblanqu |
2.3 |
# Grotheer et al. 1988 |
371 |
|
|
G81f: CH2OH + O2 -> CH2O + HO2 { A = 2.41E+14 n = .00 E = 20.99 } |
372 |
gblanqu |
2.0 |
|
373 |
|
|
|
374 |
|
|
# Methane |
375 |
|
|
# ------- |
376 |
|
|
|
377 |
gblanqu |
2.3 |
G82f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 } |
378 |
|
|
G83f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 } |
379 |
|
|
G84f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 } |
380 |
|
|
G85f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 } |
381 |
|
|
G86f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 } |
382 |
gblanqu |
2.0 |
|
383 |
gblanqu |
2.3 |
G87f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 } |
384 |
gblanqu |
2.0 |
|
385 |
|
|
|
386 |
|
|
# Methanol |
387 |
|
|
# -------- |
388 |
|
|
|
389 |
gblanqu |
2.3 |
# Jasper, Klippenstein, Harding, Ruscic 2007 - refitted |
390 |
|
|
G90f: CH3OH + M9 -> CH3 + OH + M9 { A = 5.39E+51 n = -9.36 E = 435.03 |
391 |
|
|
Ai= 2.08E+18 ni= -0.61 Ei= 387.21 |
392 |
|
|
fcA = 0.2344 fctA = 59.51 |
393 |
|
|
fcb = 0.7656 fctb = 1910 |
394 |
|
|
fcc = 1.0 fctc = 9374 } |
395 |
|
|
G91f: CH3OH + M9 -> S-CH2 + H2O + M9 { A = 7.76E+48 n = -8.68 E = 420.25 |
396 |
|
|
Ai= 3.12E+18 ni= -1.02 Ei= 383.74 |
397 |
|
|
fcA = 0.0078 fctA = 47310 |
398 |
|
|
fcb = 0.9922 fctb = 943 |
399 |
|
|
fcc = 1.0 fctc = 47110 } |
400 |
|
|
|
401 |
|
|
# Meana-Paneda, Truhlar, Fernandez-Ramos 2011 |
402 |
|
|
G92f: CH3OH + H -> CH2OH + H2 { A = 1.54E+06 n = 2.35 E = 24.73 } |
403 |
|
|
G93f: CH3OH + H -> CH3O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 } |
404 |
|
|
|
405 |
|
|
G94f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 } |
406 |
|
|
G95f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 } |
407 |
|
|
|
408 |
|
|
# Zaczek, Lam, Davidson, Hanson 2014 - Total rate |
409 |
|
|
# Rasmussen, Wassard et al. 2008 - branching ratios |
410 |
|
|
G96f: CH3OH + OH -> CH2OH + H2O { A = 5.14E+04 n = 2.62 E = -2.85 } |
411 |
|
|
G97f: CH3OH + OH -> CH3O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 } |
412 |
|
|
|
413 |
|
|
# Peukert & Michael 2013 |
414 |
|
|
G98f: CH3OH + CH3 -> CH2OH + CH4 { A = 4.90E+12 n = 0.01 E = 63.09 } |
415 |
|
|
G99f: CH3OH + CH3 -> CH3O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 } |
416 |
|
|
|
417 |
|
|
# Klippenstein, Harding, Davis, Tomlin, Skodje 2011 |
418 |
|
|
G100: CH3OH + O2 -> CH2OH + HO2 { A = 3.58E+05 n = 2.27 E = 178.92 } |
419 |
|
|
|
420 |
|
|
# Alecu & Truhlar 2011 |
421 |
|
|
G101f: CH3OH + HO2 -> CH2OH + H2O2 { A = 1.62E-04 n = 4.99 E = 44.26 } |
422 |
|
|
G102f: CH3OH + HO2 -> CH3O + H2O2 { A = 8.65E-01 n = 3.89 E = 77.04 } |
423 |
gblanqu |
2.0 |
|
424 |
|
|
|
425 |
|
|
# Acetyl radical |
426 |
|
|
# -------------- |
427 |
|
|
|
428 |
|
|
G104f: C2H + H + M9 -> C2H2 + M9 { A = 2.60E+33 n = -4.80 E = 7.95 |
429 |
|
|
Ai= 1.00E+17 ni= -1.00 Ei= .00 |
430 |
|
|
fcA = 0.3536 fctA = 132 |
431 |
|
|
fcb = 0.6464 fctb = 1315 |
432 |
|
|
fcc = 1.0 fctc = 5566 } |
433 |
|
|
G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 } |
434 |
|
|
G106f: C2H + OH -> HCCO + H { A = 2.00E+13 n = .00 E = .00 } |
435 |
|
|
G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 } |
436 |
|
|
|
437 |
|
|
# Carl, Vereecken & Peeters 2007 |
438 |
|
|
G108f: C2H + H2 -> C2H2 + H { A = 2.36E+05 n = 2.57 E = 1.08 } |
439 |
|
|
|
440 |
|
|
|
441 |
|
|
# Ketenyl radical |
442 |
|
|
# --------------- |
443 |
|
|
|
444 |
|
|
G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 } |
445 |
|
|
G110f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 } |
446 |
|
|
G111f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 } |
447 |
|
|
G112f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 } |
448 |
|
|
|
449 |
gblanqu |
2.2 |
# Chikan, Leone 2005 |
450 |
|
|
G113 : HCCO + O -> HCO + CO { A = 7.83E+13 n = .00 E = .00 } |
451 |
|
|
G114 : HCCO + O -> CO2 + CH { A = 4.82E+12 n = .00 E = .00 } |
452 |
gblanqu |
2.0 |
|
453 |
|
|
# Mai, Raghunath, Le, Huynh, Nam, Lin 2014 |
454 |
gblanqu |
2.2 |
# Assumed decomposition of HCOH into HCO+H |
455 |
|
|
G115 : HCCO + OH -> CO + HCO + H { A = 2.62E+15 n = -0.41 E = 4.21 } |
456 |
gblanqu |
2.0 |
G116f: HCCO + OH -> T-CH2 + CO2 { A = 8.97E+04 n = 2.09 E = -9.19 } |
457 |
|
|
|
458 |
|
|
# Klippenstein, Miller, Harding 2002 |
459 |
|
|
G117 : HCCO + O2 -> CO2 + CO + H { A = 4.78E+12 n = -0.14 E = 4.81 } |
460 |
|
|
G118 : HCCO + O2 -> 2CO + OH { A = 1.91E+11 n = -0.02 E = 4.28 } |
461 |
|
|
|
462 |
|
|
|
463 |
|
|
# Acetylene |
464 |
|
|
# --------- |
465 |
|
|
|
466 |
|
|
# Miller & Klippenstein 2004 |
467 |
|
|
# Refitted TROE form |
468 |
gblanqu |
2.2 |
G119f: C2H2 + H + M9 -> C2H3 + M9 { A = 9.06E+31 n = -4.66 E = 15.82 |
469 |
gblanqu |
2.0 |
Ai= 1.71E+10 ni= 1.27 Ei= 11.33 |
470 |
|
|
fcA = 0.751 fctA = 12.1 |
471 |
|
|
fcb = 0.249 fctb = 10000 |
472 |
|
|
fcc = 1.0 fctc = 5493 } |
473 |
|
|
|
474 |
|
|
# Nguyen, Vereecken, Peeters 2006 - Total rate |
475 |
|
|
# Rajak & Maiti 2010 - Branching ratios |
476 |
|
|
G120f: C2H2 + O -> HCCO + H { A = 2.96E+09 n = 1.28 E = 10.34 } |
477 |
|
|
G121f: C2H2 + O -> T-CH2 + CO { A = 7.40E+08 n = 1.28 E = 10.34 } |
478 |
|
|
|
479 |
|
|
# Tsang & Hampson 1986 |
480 |
|
|
# Modified for Collision Limit |
481 |
|
|
G122f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 } |
482 |
|
|
|
483 |
|
|
# Senosiain, Klippenstein & Miller 2005 |
484 |
|
|
# HCCOH lumped into CH2CO |
485 |
|
|
G123f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 } |
486 |
|
|
G124f: C2H2 + OH -> CH2CO + H { A = 2.10E+01 n = 3.22 E = -1.76 } |
487 |
|
|
G125f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
488 |
|
|
|
489 |
|
|
# Laskin & Wang 1999 |
490 |
|
|
G126f: C2H2 + M9 -> H2C2 + M9 { A = 2.45E+15 n = -0.64 E = 207.94 } |
491 |
|
|
G127f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 } |
492 |
|
|
|
493 |
|
|
|
494 |
|
|
# Ketene |
495 |
|
|
# ------ |
496 |
|
|
# Updated by Eiteneer & Frenklach 2003 |
497 |
|
|
|
498 |
|
|
G128f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 } |
499 |
|
|
G129f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 } |
500 |
|
|
G130f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 } |
501 |
|
|
G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 } |
502 |
|
|
|
503 |
|
|
# Woods & Haynes 1994 |
504 |
gblanqu |
2.2 |
G132f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 } |
505 |
|
|
G133f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 } |
506 |
gblanqu |
2.0 |
|
507 |
|
|
# Senosiain, Klippenstein & Miller 2006 |
508 |
|
|
G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 } |
509 |
|
|
|
510 |
|
|
# Lee & Bozzelli 2002 |
511 |
|
|
G135f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 } |
512 |
|
|
G136f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 } |
513 |
|
|
|
514 |
gblanqu |
2.2 |
G137f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 } |
515 |
gblanqu |
2.0 |
|
516 |
|
|
|
517 |
|
|
# Vinyl radical |
518 |
|
|
# ------------- |
519 |
|
|
|
520 |
|
|
G138f: C2H3 + H + M9 -> C2H4 + M9 { A = 1.40E+30 n = -3.86 E = 13.89 |
521 |
|
|
Ai= 6.08E+12 ni= 0.27 Ei= 1.17 |
522 |
|
|
fcA = 0.218 fctA = 207.5 |
523 |
|
|
fcb = 0.782 fctb = 2663 |
524 |
|
|
fcc = 1.0 fctc = 6095 } |
525 |
|
|
G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
526 |
|
|
|
527 |
|
|
# Harding, Klippenstein & Georgievskii 2005 |
528 |
gblanqu |
2.2 |
G140f: C2H3 + O -> CH3 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
529 |
gblanqu |
2.0 |
|
530 |
|
|
G141f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 } |
531 |
|
|
G142f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
532 |
|
|
|
533 |
|
|
# Stoliarov et al. 2002 |
534 |
|
|
G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
535 |
|
|
|
536 |
gblanqu |
2.2 |
# Oguchi, Sato, Matsui 2009 |
537 |
|
|
# Matsugi, Miyoshi 2014 |
538 |
|
|
G144f: C2H3 + O2 -> CH2CHO + O { A = 3.80E+11 n = 0.19 E = 0.20 } |
539 |
|
|
G145f: C2H3 + O2 -> CH2O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 } |
540 |
|
|
G146 : C2H3 + O2 -> CH2O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 } |
541 |
gblanqu |
2.0 |
|
542 |
gblanqu |
2.2 |
G147f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } |
543 |
|
|
G148f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 } |
544 |
gblanqu |
2.0 |
|
545 |
|
|
|
546 |
|
|
# CH2CHO |
547 |
|
|
# ------ |
548 |
|
|
|
549 |
|
|
# Senosiain, Klippenstein & Miller 2006 |
550 |
gblanqu |
2.2 |
G149f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 } |
551 |
|
|
G150f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 } |
552 |
gblanqu |
2.0 |
|
553 |
|
|
# Same as for C2H5 + O |
554 |
gblanqu |
2.2 |
G151f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 } |
555 |
gblanqu |
2.0 |
|
556 |
gblanqu |
2.2 |
G152 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 } |
557 |
|
|
G153 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 } |
558 |
|
|
G154f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 } |
559 |
|
|
G155f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 } |
560 |
|
|
|
561 |
|
|
G156f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 } |
562 |
|
|
G157f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 } |
563 |
|
|
G158f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 } |
564 |
gblanqu |
2.0 |
|
565 |
|
|
|
566 |
|
|
# Acetaldehyde |
567 |
|
|
# ------------ |
568 |
gblanqu |
2.2 |
# Mendes, Zhou, Curran 2014 |
569 |
|
|
# (O/O2 rates as before/CH2O) |
570 |
|
|
# (OH rate from CH2O x 0.5) |
571 |
|
|
|
572 |
|
|
# Sivaramakrishnan, Michael, Klippenstein 2010 |
573 |
|
|
G159f: CH3CHO + M9 -> CH3 + HCO + M9 { A = 1.63E+59 n =-11.34 E = 401.32 |
574 |
|
|
Ai= 2.72E+22 ni= -1.74 Ei= 361.33 |
575 |
|
|
fcA = 0.0 fctA = 1 |
576 |
|
|
fcb = 0.0 fctb = 1 |
577 |
|
|
fcc = 0.138 fctc = -670 } |
578 |
|
|
G160 : CH3CHO + H -> CH3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
579 |
|
|
G161f: CH3CHO + H -> CH2CHO + H2 { A = 2.72E+03 n = 3.10 E = 21.78 } |
580 |
|
|
|
581 |
|
|
G162 : CH3CHO + O -> CH3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
582 |
|
|
G163 : CH3CHO + OH -> CH3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
583 |
|
|
G164 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 } |
584 |
|
|
G165 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 } |
585 |
|
|
G166 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
586 |
|
|
|
587 |
|
|
G167f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 } |
588 |
|
|
G168f: CH3CHO + OH -> CH2CHO + H2O { A = 6.06E-01 n = 3.90 E = -4.47 } |
589 |
|
|
G169f: CH3CHO + HO2 -> CH2CHO + H2O2 { A = 5.43E-02 n = 4.10 E = 78.02 } |
590 |
|
|
G170f: CH3CHO + CH3 -> CH2CHO + CH4 { A = 1.44E+00 n = 3.70 E = 37.06 } |
591 |
gblanqu |
2.0 |
|
592 |
|
|
|
593 |
|
|
# Ethylene |
594 |
|
|
# -------- |
595 |
|
|
|
596 |
gblanqu |
2.1 |
# Ren, Davidson, Hanson 2012 |
597 |
gblanqu |
2.2 |
G171 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 3.71E+16 n = .00 E = 283.76 } |
598 |
gblanqu |
2.0 |
|
599 |
|
|
# Miller & Klippenstein 2004 |
600 |
|
|
# Refitted TROE form |
601 |
gblanqu |
2.2 |
G172f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.89E+39 n = -6.64 E = 24.14 |
602 |
gblanqu |
2.0 |
Ai= 1.37E+09 ni= 1.46 Ei= 5.67 |
603 |
|
|
fcA = 0.74 fctA = 361.7 |
604 |
|
|
fcb = 0.26 fctb = 10000 |
605 |
|
|
fcc = 1.0 fctc = 9096 } |
606 |
|
|
|
607 |
gblanqu |
2.2 |
# Tautermann, Wellenzohn, Clary 2006 (written as reversed) |
608 |
|
|
# 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007 |
609 |
|
|
# Close to the recommendation of Baulch et al. 2005 |
610 |
|
|
G173f: C2H4 + H -> C2H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 } |
611 |
gblanqu |
2.0 |
|
612 |
|
|
# Nguyen, Vereecken, Hou, Nguyen, Peeters 2005 |
613 |
gblanqu |
2.2 |
G174f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 } |
614 |
|
|
G175f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } |
615 |
|
|
G176f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } |
616 |
gblanqu |
2.0 |
|
617 |
|
|
# Vasu, Hong, Davidson, Hanson, Golden 2010 |
618 |
gblanqu |
2.2 |
G177f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
619 |
gblanqu |
2.0 |
|
620 |
|
|
# Wang 2001 |
621 |
gblanqu |
2.2 |
G178f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
622 |
|
|
G179 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } |
623 |
gblanqu |
2.0 |
|
624 |
|
|
# Miller & Klippenstein 2013 |
625 |
gblanqu |
2.3 |
G180f: C2H4 + CH3 -> C2H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 } |
626 |
gblanqu |
2.0 |
|
627 |
gblanqu |
2.2 |
G181f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02 |
628 |
gblanqu |
2.0 |
Ai= 2.55E+06 ni= 1.60 Ei= 23.85 |
629 |
|
|
fcA = 0.8106 fctA = 277 |
630 |
|
|
fcb = 0.1894 fctb = 8748 |
631 |
|
|
fcc = 1.0 fctc = 7891 } |
632 |
|
|
|
633 |
|
|
|
634 |
|
|
# Ethyl radical |
635 |
|
|
# ------------- |
636 |
|
|
|
637 |
gblanqu |
2.2 |
G182f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97 |
638 |
gblanqu |
2.0 |
Ai= 5.21E+17 ni= -0.99 Ei= 6.61 |
639 |
|
|
fcA = 0.1578 fctA = 125 |
640 |
|
|
fcb = 0.8422 fctb = 2219 |
641 |
|
|
fcc = 1.0 fctc = 6882 } |
642 |
|
|
|
643 |
gblanqu |
2.2 |
G183f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 } |
644 |
gblanqu |
2.3 |
G184f: C2H5 + OH -> C2H4 + H2O { A = 2.41E+13 n = .00 E = .00 } |
645 |
gblanqu |
2.0 |
|
646 |
|
|
# Miller, Klippenstein & Robertson 2000 |
647 |
gblanqu |
2.3 |
G185f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
648 |
gblanqu |
2.0 |
|
649 |
|
|
# Zhu, Xu & Lin 2004 |
650 |
gblanqu |
2.3 |
G186f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
651 |
gblanqu |
2.0 |
|
652 |
|
|
# Harding, Klippenstein & Georgievskii 2005 |
653 |
gblanqu |
2.3 |
G187f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } |
654 |
gblanqu |
2.0 |
|
655 |
|
|
# Ludwig et al. 2006 |
656 |
gblanqu |
2.3 |
G188f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 } |
657 |
gblanqu |
2.0 |
|
658 |
gblanqu |
2.3 |
G189f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 } |
659 |
|
|
G190f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 } |
660 |
|
|
G191f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 } |
661 |
gblanqu |
2.0 |
|
662 |
|
|
|
663 |
|
|
# Ethoxy radical |
664 |
|
|
# -------------- |
665 |
|
|
|
666 |
|
|
# Dames 2014 |
667 |
gblanqu |
2.3 |
G192f: C2H5O + M9 -> CH3 + CH2O + M9 { A = 4.70E+25 n = -3.00 E = 69.17 |
668 |
gblanqu |
2.0 |
Ai= 6.31E+10 ni= 0.93 Ei= 71.54 |
669 |
|
|
fcA = 0.574 fctA = 0.3 |
670 |
|
|
fcb = 0.426 fctb = 2046 |
671 |
|
|
fcc = 1.0 fctc = 1e5 } |
672 |
|
|
|
673 |
|
|
# Baulch et al. 2005 |
674 |
gblanqu |
2.3 |
G193f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 } |
675 |
gblanqu |
2.0 |
|
676 |
|
|
|
677 |
|
|
# Ethane |
678 |
|
|
# ------ |
679 |
|
|
|
680 |
|
|
# Oehlschlaeger et al. 2005 |
681 |
gblanqu |
2.3 |
G194f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01 |
682 |
gblanqu |
2.0 |
Ai= 1.88E+50 ni= -9.72 Ei= 449.12 |
683 |
|
|
fcA = 0.61 fctA = 100 |
684 |
|
|
fcb = 0.39 fctb = 1900 |
685 |
|
|
fcc = 1.0 fctc = 6000 } |
686 |
|
|
|
687 |
|
|
# Chakraborty, Zhao, Lin, & Truhlar 2006 |
688 |
|
|
# Fit 500-2000K |
689 |
gblanqu |
2.3 |
G195f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 } |
690 |
gblanqu |
2.0 |
|
691 |
|
|
# Huynh, Zhang, Truong 2008 |
692 |
gblanqu |
2.3 |
G196f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 } |
693 |
gblanqu |
2.0 |
|
694 |
|
|
# Krasnoperov & Michael 2004 |
695 |
gblanqu |
2.3 |
G197f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 } |
696 |
gblanqu |
2.0 |
|
697 |
|
|
# Carstensen & Dean 2005 |
698 |
gblanqu |
2.3 |
G198f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 } |
699 |
gblanqu |
2.0 |
|
700 |
gblanqu |
2.3 |
G199f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 } |
701 |
gblanqu |
2.0 |
|
702 |
|
|
# Peukert, Labbe, Sivaramakrishnan, Michael 2013 |
703 |
gblanqu |
2.3 |
G200f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 } |
704 |
gblanqu |
2.0 |
|
705 |
|
|
|
706 |
|
|
# Propyl radicals |
707 |
|
|
# --------------- |
708 |
|
|
|
709 |
|
|
|
710 |
|
|
# Curran 2006 - HPL |
711 |
gblanqu |
2.3 |
G201f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29 |
712 |
gblanqu |
2.0 |
Ai= 2.50E+11 ni= 0.51 Ei= 10.96 |
713 |
|
|
fcA = 0.0 fctA = 1000 |
714 |
|
|
fcb = 1.0 fctb = 1310 |
715 |
|
|
fcc = 1.0 fctc = 48097 } |
716 |
gblanqu |
2.3 |
G202f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75 |
717 |
gblanqu |
2.0 |
Ai= 4.24E+11 ni= 0.51 Ei= 5.15 |
718 |
|
|
fcA = 0.0 fctA = 1000 |
719 |
|
|
fcb = 1.0 fctb = 645.4 |
720 |
|
|
fcc = 1.0 fctc = 6844.3 } |
721 |
|
|
|
722 |
gblanqu |
2.3 |
G203f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 } |
723 |
|
|
G204f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 } |
724 |
|
|
G205f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 } |
725 |
|
|
G206f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 } |
726 |
|
|
G207f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
727 |
|
|
G208f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 } |
728 |
|
|
G209f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
729 |
|
|
G210f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
730 |
gblanqu |
2.0 |
|
731 |
|
|
# DeSain, Miller, Klippenstein & Taatjes 2003 |
732 |
gblanqu |
2.3 |
G211f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } |
733 |
|
|
G212f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 } |
734 |
gblanqu |
2.0 |
|
735 |
|
|
# Knyazev & Slagle 2001 - Total rate |
736 |
|
|
# Shafir, Slagle & Knyazev 2003 - Branching ratio |
737 |
gblanqu |
2.3 |
G213f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } |
738 |
gblanqu |
2.0 |
|
739 |
|
|
|
740 |
|
|
# Propane |
741 |
|
|
# ------- |
742 |
|
|
|
743 |
|
|
# From Tsang 1988 |
744 |
gblanqu |
2.3 |
G214f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52 |
745 |
gblanqu |
2.0 |
Ai= 3.61E+13 ni= .00 Ei= .00 |
746 |
|
|
fcA = 0.685 fctA = 369 |
747 |
|
|
fcb = 0.315 fctb = 3285 |
748 |
|
|
fcc = 1.0 fctc = 6667 } |
749 |
gblanqu |
2.3 |
G215f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13 |
750 |
gblanqu |
2.0 |
Ai= 2.40E+13 ni= .00 Ei= .00 |
751 |
|
|
fcA = 0.502 fctA = 1314 |
752 |
|
|
fcb = 0.498 fctb = 1314 |
753 |
|
|
fcc = 1.0 fctc = 50000 } |
754 |
|
|
|
755 |
|
|
# Oehlschlaeger et al. 2005 |
756 |
gblanqu |
2.3 |
G216f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04 |
757 |
gblanqu |
2.0 |
Ai= 1.29E+37 ni= -5.84 Ei= 407.47 |
758 |
|
|
fcA = 0.69 fctA = 50 |
759 |
|
|
fcb = 0.31 fctb = 3000 |
760 |
|
|
fcc = 1.0 fctc = 9000 } |
761 |
|
|
# Carstensen & Dean 2009 |
762 |
gblanqu |
2.3 |
G217f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 } |
763 |
|
|
G218f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 } |
764 |
gblanqu |
2.0 |
|
765 |
gblanqu |
2.3 |
G219f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 } |
766 |
|
|
G220f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 } |
767 |
gblanqu |
2.0 |
|
768 |
|
|
# Sivaramkrishnan, Srinivasan, Su, Michael 2009 |
769 |
gblanqu |
2.3 |
G221f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 } |
770 |
|
|
G222f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 } |
771 |
gblanqu |
2.0 |
|
772 |
gblanqu |
2.3 |
G223f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 } |
773 |
|
|
G224f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 } |
774 |
|
|
G225f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 } |
775 |
|
|
G226f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 } |
776 |
gblanqu |
2.0 |
|
777 |
|
|
|
778 |
|
|
|
779 |
|
|
#=========================================================================# |
780 |
|
|
# # |
781 |
|
|
# "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" # |
782 |
|
|
# B. Eiteneer and M. Frenklach # |
783 |
|
|
# Int. J. Chem. Kinet. 35, 391:414 (2003) # |
784 |
|
|
# # |
785 |
|
|
#=========================================================================# |
786 |
|
|
|
787 |
|
|
|
788 |
|
|
# Propynylidene |
789 |
|
|
# ------------- |
790 |
|
|
|
791 |
gblanqu |
2.2 |
# Nguyen, Mebel, Lin, Kaiser 2001 |
792 |
|
|
# Loison, Bergeat 2008 (reduced to collision rate) |
793 |
|
|
R004f: C2H2 + CH -> C3H2 + H { A = 1.89E+14 n = .00 E = .00 } |
794 |
|
|
|
795 |
|
|
# Boullart, Devriendt, Borns, Peeters 1996 |
796 |
|
|
R005f: C3H2 + O -> C2H + HCO { A = 1.36E+14 n = .00 E = .00 } |
797 |
|
|
|
798 |
gblanqu |
2.0 |
R006f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 } |
799 |
|
|
R007f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 } |
800 |
|
|
R008f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 } |
801 |
|
|
R009f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 } |
802 |
|
|
R010f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 } |
803 |
|
|
R011f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 } |
804 |
|
|
|
805 |
|
|
|
806 |
|
|
# Propynal |
807 |
|
|
# -------- |
808 |
|
|
|
809 |
|
|
# Estimated |
810 |
|
|
R012f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 } |
811 |
|
|
# From P-C3H4 + H |
812 |
|
|
R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 } |
813 |
|
|
|
814 |
|
|
# Taken from CH3CHO |
815 |
gblanqu |
2.2 |
R014 : C3H2O + H -> C2H + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
816 |
|
|
R015 : C3H2O + O -> C2H + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
817 |
|
|
R016 : C3H2O + OH -> C2H + CO + H2O { A = 9.10E+05 n = 2.11 E = -7.06 } |
818 |
|
|
R017 : C3H2O + O2 -> C2H + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 } |
819 |
|
|
R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 } |
820 |
|
|
R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
821 |
gblanqu |
2.0 |
|
822 |
|
|
|
823 |
|
|
# Propargyl radical |
824 |
|
|
# ----------------- |
825 |
|
|
|
826 |
|
|
R020f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 } |
827 |
|
|
|
828 |
|
|
# Tsang & Hampson 1986 |
829 |
|
|
R021f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 } |
830 |
|
|
|
831 |
|
|
# Polino, Klippenstein, Harding, Georgievskii 2013 |
832 |
|
|
R022f: C2H2 + S-CH2 -> C3H3 + H { A = 3.97E+15 n = -0.57 E = -0.02 } |
833 |
|
|
|
834 |
|
|
# 2x rate for C2H3+H |
835 |
|
|
R023f: C3H2 + H + M9 -> C3H3 + M9 { A = 2.80E+30 n = -3.86 E = 13.89 |
836 |
|
|
Ai= 1.02E+13 ni= .27 Ei= 1.17 |
837 |
|
|
fcA = 0.218 fctA = 207.5 |
838 |
|
|
fcb = 0.782 fctb = 2663 |
839 |
|
|
fcc = 1.0 fctc = 6095 } |
840 |
|
|
|
841 |
|
|
# Miller & Klippenstein 2003 (1bar) |
842 |
|
|
R024f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 } |
843 |
|
|
|
844 |
|
|
# Adapted from C2H2 + OH |
845 |
|
|
R025f: C3H3 + OH -> C2H3CHO { A = 2.10E+01 n = 3.22 E = -1.76 } |
846 |
|
|
R026f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
847 |
|
|
|
848 |
|
|
# 1/2 rate for C2H4+OH |
849 |
|
|
R027f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 } |
850 |
|
|
|
851 |
|
|
# Lee, Nam & Choi 2006 |
852 |
|
|
# Kwon, Nam, Youn, Joo, Lee, & Choi 2006 |
853 |
|
|
# Slagle, Gmurczyk, Batt & Gutman 1991 |
854 |
|
|
R029f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 } |
855 |
|
|
|
856 |
|
|
# Hahn, Klippenstein, Miller 2001 |
857 |
|
|
R030f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 } |
858 |
|
|
|
859 |
|
|
R031 : C3H3 + HO2 -> C2H3 + CO + OH { A = 8.00E+11 n = .00 E = .00 } |
860 |
|
|
|
861 |
|
|
# Wang 2001 |
862 |
|
|
R032f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 } |
863 |
|
|
R033f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 } |
864 |
|
|
R034f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 } |
865 |
|
|
|
866 |
|
|
R035f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 } |
867 |
|
|
R036f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 } |
868 |
|
|
R037f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 } |
869 |
|
|
|
870 |
|
|
# Miller, Melius 1992 |
871 |
|
|
R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 } |
872 |
|
|
|
873 |
|
|
|
874 |
gblanqu |
2.3 |
# Allene |
875 |
|
|
# ------ |
876 |
gblanqu |
2.0 |
|
877 |
|
|
# Thiesemann, Clifford, Taatjes, Klippenstein 2001 |
878 |
|
|
# Zhang, Maksyutenko, Kaiser 2012 |
879 |
gblanqu |
2.3 |
R039f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 } |
880 |
gblanqu |
2.0 |
|
881 |
gblanqu |
2.3 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
882 |
|
|
# Refitted 800K-2500K - 1bar |
883 |
|
|
R041f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 } |
884 |
|
|
R042f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 } |
885 |
|
|
R043f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 } |
886 |
gblanqu |
2.0 |
|
887 |
|
|
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
888 |
gblanqu |
2.3 |
R040f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
889 |
|
|
|
890 |
|
|
# Same as for C2H4 |
891 |
|
|
R044f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } |
892 |
|
|
R045f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } |
893 |
|
|
R046f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 } |
894 |
|
|
R047f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 } |
895 |
|
|
|
896 |
|
|
# Nguyen, Peeters & Vereecken 2006 - rate |
897 |
|
|
# Leonori, Balucani et al. 2012 - products |
898 |
|
|
R048f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
899 |
|
|
|
900 |
|
|
# Liu, Maluc, Jonah 1988 |
901 |
|
|
R049f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 } |
902 |
|
|
|
903 |
|
|
|
904 |
|
|
# Propyne |
905 |
|
|
# ------- |
906 |
gblanqu |
2.0 |
|
907 |
gblanqu |
2.3 |
# Miller & Klippenstein 2003 (1bar) |
908 |
|
|
R050f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } |
909 |
gblanqu |
2.0 |
|
910 |
|
|
# Sheen, Rosado-Reyes, Tsang 2013 |
911 |
gblanqu |
2.3 |
R051f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 } |
912 |
|
|
R052f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 } |
913 |
gblanqu |
2.0 |
|
914 |
gblanqu |
2.3 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 - P=1bar |
915 |
|
|
R053f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 } |
916 |
|
|
R054f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 } |
917 |
|
|
|
918 |
|
|
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
919 |
|
|
R055f: P-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
920 |
gblanqu |
2.0 |
|
921 |
|
|
# 1/2 the rate for C2H6 |
922 |
gblanqu |
2.3 |
R056f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 } |
923 |
|
|
R057f: P-C3H4 + O -> C3H3 + OH { A = 1.59E+01 n = 3.80 E = 13.10 } |
924 |
|
|
R058f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 } |
925 |
|
|
R059f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 } |
926 |
|
|
R060f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 } |
927 |
gblanqu |
2.2 |
|
928 |
|
|
# Adapted from C2H2+O (half-half) |
929 |
|
|
# Zhao, Wu, Zhao et al. 2009 - Products (singlet) |
930 |
|
|
# Balucani, Leonori et al. 2014 - Products (triplet) |
931 |
gblanqu |
2.3 |
R061f: P-C3H4 + O -> C2H4 + CO { A = 1.85E+09 n = 1.28 E = 10.34 } |
932 |
|
|
R062f: P-C3H4 + O -> HCCO + CH3 { A = 1.85E+09 n = 1.28 E = 10.34 } |
933 |
gblanqu |
2.0 |
|
934 |
|
|
# From C2H2 + OH |
935 |
gblanqu |
2.3 |
R063f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
936 |
|
|
R064f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
937 |
gblanqu |
2.0 |
|
938 |
|
|
|
939 |
|
|
# Propenal |
940 |
|
|
# -------- |
941 |
|
|
|
942 |
|
|
R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 } |
943 |
|
|
|
944 |
|
|
# Baulch et al. 2005 - adapted from CH3CHO |
945 |
gblanqu |
2.2 |
R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
946 |
|
|
R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
947 |
|
|
R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
948 |
|
|
R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 } |
949 |
|
|
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 } |
950 |
gblanqu |
2.0 |
|
951 |
|
|
|
952 |
gblanqu |
2.3 |
# Allyl radical |
953 |
|
|
# ------------- |
954 |
gblanqu |
2.0 |
|
955 |
gblanqu |
2.3 |
# Stoliarov et al. 2002 - 1.33bar |
956 |
|
|
R071f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 } |
957 |
gblanqu |
2.0 |
|
958 |
|
|
# Klippenstein, Harding, Georgievskii, Miller 2008 |
959 |
|
|
# Fitted 400K-2500K |
960 |
gblanqu |
2.3 |
R072f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 } |
961 |
gblanqu |
2.0 |
|
962 |
|
|
# Tsang 1991 |
963 |
gblanqu |
2.3 |
R073f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 } |
964 |
|
|
R074f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 } |
965 |
|
|
R075f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 } |
966 |
|
|
R076f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 } |
967 |
|
|
|
968 |
|
|
# Lynch, Annesley, Aul, Yang, Tranter 2013 |
969 |
|
|
R077f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 } |
970 |
|
|
|
971 |
|
|
# Hoyermann, et al. 2009 - equipartition |
972 |
|
|
# Rate revised based on updated C2H5+O |
973 |
|
|
R078f: A-C3H5 + O -> C2H3CHO + H { A = 1.69E+13 n = 0.03 E = -1.65 } |
974 |
|
|
R079 : A-C3H5 + O -> C2H4 + CO + H { A = 1.69E+13 n = 0.03 E = -1.65 } |
975 |
gblanqu |
2.0 |
|
976 |
|
|
# Lee & Bozzelli 2005 |
977 |
gblanqu |
2.3 |
R080f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 } |
978 |
|
|
R081f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 } |
979 |
|
|
R082 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 } |
980 |
|
|
R083f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 } |
981 |
|
|
|
982 |
gblanqu |
2.0 |
# From A1CH2+HO2 |
983 |
gblanqu |
2.3 |
R084f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
984 |
|
|
|
985 |
|
|
|
986 |
|
|
# Propen-2-yl radical |
987 |
|
|
# ------------------- |
988 |
|
|
|
989 |
|
|
# From C2H3 |
990 |
|
|
R085f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.00E+13 n = .00 E = .00 } |
991 |
|
|
R086f: T-C3H5 + OH -> P-C3H4 + H2O { A = 5.00E+12 n = .00 E = .00 } |
992 |
|
|
R087f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
993 |
|
|
R088f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
994 |
|
|
|
995 |
|
|
# From C2H5 |
996 |
|
|
R089f: T-C3H5 + H -> A-C3H4 + H2 { A = 2.00E+12 n = .00 E = .00 } |
997 |
|
|
R090f: T-C3H5 + OH -> A-C3H4 + H2O { A = 2.41E+13 n = .00 E = .00 } |
998 |
|
|
R091f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
999 |
|
|
R092f: T-C3H5 + CH3 -> A-C3H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
1000 |
|
|
|
1001 |
|
|
R093f: T-C3H5 + O -> CH2CO + CH3 { A = 6.00E+13 n = .00 E = .00 } |
1002 |
|
|
R094 : T-C3H5 + HO2 -> CH2CO + CH3 + OH { A = 2.00E+13 n = .00 E = .00 } |
1003 |
|
|
|
1004 |
|
|
# Adapted from C2H3+O2 (both reactions lumped) |
1005 |
|
|
R095 : T-C3H5 + O2 -> CH2O + CH3 + CO { A = 8.72E+16 n = -1.49 E = 3.66 } |
1006 |
|
|
|
1007 |
|
|
|
1008 |
|
|
# Propen-1-yl radical |
1009 |
|
|
# ------------------- |
1010 |
|
|
# From C2H3 |
1011 |
|
|
|
1012 |
|
|
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
1013 |
|
|
# Refitted 800K-2500K - P=1bar |
1014 |
|
|
R096f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 } |
1015 |
|
|
|
1016 |
|
|
R097f: S-C3H5 + H -> P-C3H4 + H2 { A = 1.50E+13 n = .00 E = .00 } |
1017 |
|
|
R098f: S-C3H5 + OH -> P-C3H4 + H2O { A = 2.50E+12 n = .00 E = .00 } |
1018 |
|
|
R099f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
1019 |
|
|
R100f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 } |
1020 |
gblanqu |
2.0 |
|
1021 |
gblanqu |
2.3 |
R101f: S-C3H5 + O -> C2H5 + CO { A = 6.00E+13 n = .00 E = .00 } |
1022 |
|
|
R102 : S-C3H5 + HO2 -> C2H5 + CO + OH { A = 2.00E+13 n = .00 E = .00 } |
1023 |
|
|
|
1024 |
|
|
R103f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 } |
1025 |
|
|
R104f: S-C3H5 + O2 -> CH3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 } |
1026 |
gblanqu |
2.0 |
|
1027 |
|
|
|
1028 |
|
|
# Propanone |
1029 |
|
|
# --------- |
1030 |
|
|
|
1031 |
|
|
# NC7 path from LLNL |
1032 |
gblanqu |
2.3 |
R105f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 } |
1033 |
|
|
R106f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 } |
1034 |
|
|
R107f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 } |
1035 |
gblanqu |
2.0 |
|
1036 |
|
|
|
1037 |
|
|
# Propene |
1038 |
|
|
# ------- |
1039 |
|
|
|
1040 |
gblanqu |
2.3 |
# High pressure limit (backward rate) |
1041 |
|
|
# -> Harding, Klippenstein, & Georgievskii 2007 |
1042 |
|
|
# Fall-off |
1043 |
|
|
# -> Hung, Tsai, Matsui, Wang, Miyoshi 2015 (1atm) |
1044 |
|
|
# -> Stoliarov et al. 2002 (20% higher) |
1045 |
|
|
R108f: C3H6 -> A-C3H5 + H { A = 3.87E+57 n =-12.22 E = 476.14 } |
1046 |
|
|
R109f: C3H6 -> C2H3 + CH3 { A = 9.20E+70 n =-15.96 E = 537.86 } |
1047 |
|
|
R110f: C3H6 -> H2C2 + CH4 { A = 4.61E+68 n =-15.76 E = 522.21 } |
1048 |
gblanqu |
2.0 |
|
1049 |
|
|
# Miller & Klippenstein 2013 |
1050 |
|
|
# Refitted at P=1bar |
1051 |
gblanqu |
2.3 |
R114f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.73 } |
1052 |
|
|
R115f: C3H6 + H -> A-C3H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 } |
1053 |
|
|
R116f: C3H6 + H -> S-C3H5 + H2 { A = 8.58E+02 n = 3.25 E = 50.90 } |
1054 |
|
|
R117f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 } |
1055 |
gblanqu |
2.0 |
|
1056 |
|
|
# Vasu, Hong, Davidson, Hanson 2010 |
1057 |
gblanqu |
2.3 |
# Badra, Khaled, Raj Giri, Farooq 2015 |
1058 |
|
|
R118f: C3H6 + OH -> A-C3H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 } |
1059 |
|
|
R119f: C3H6 + OH -> S-C3H5 + H2O { A = 1.67E+13 n = .00 E = 18.87 } |
1060 |
|
|
R120f: C3H6 + OH -> T-C3H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 } |
1061 |
gblanqu |
2.0 |
|
1062 |
gblanqu |
2.2 |
# Cavallotti, Leonori, Balucani et al. 2014 |
1063 |
|
|
# CH3CH replaced by C2H4 - 1bar |
1064 |
gblanqu |
2.3 |
R121f: C3H6 + O -> CH2CHO + CH3 { A = 8.12E+08 n = 1.25 E = 2.26 } |
1065 |
|
|
R122f: C3H6 + O -> C2H4 + CH2O { A = 3.63E+10 n = 0.82 E = 7.65 } |
1066 |
gblanqu |
2.2 |
R123f: C3H6 + O -> A-C3H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 } |
1067 |
gblanqu |
2.0 |
|
1068 |
|
|
# Rate from C3H8 + X (x0.5) |
1069 |
|
|
R124f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 } |
1070 |
|
|
R125f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 } |
1071 |
|
|
|
1072 |
|
|
# From C2H4 |
1073 |
gblanqu |
2.3 |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1074 |
|
|
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1075 |
gblanqu |
2.0 |
|
1076 |
|
|
|
1077 |
|
|
|
1078 |
|
|
#==========================================================================# |
1079 |
|
|
# # |
1080 |
|
|
# "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" # |
1081 |
|
|
# Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno # |
1082 |
|
|
# Combustion and Flame 130:62-82 (2002) # |
1083 |
|
|
# # |
1084 |
|
|
#==========================================================================# |
1085 |
|
|
|
1086 |
|
|
# Diacetylene |
1087 |
|
|
# ----------- |
1088 |
|
|
|
1089 |
|
|
# From C2H |
1090 |
|
|
H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 } |
1091 |
|
|
|
1092 |
gblanqu |
2.2 |
H02f: C4H2 -> C4H + H { A = 2.20E+14 n = .00 E = 487.85 } |
1093 |
|
|
H03f: C4H2 + H -> C4H + H2 { A = 2.00E+14 n = .00 E = 108.78 } |
1094 |
gblanqu |
2.0 |
|
1095 |
|
|
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
1096 |
gblanqu |
2.2 |
H04f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1097 |
gblanqu |
2.0 |
|
1098 |
|
|
# Klippenstein & Miller 2005 |
1099 |
|
|
# Refitted Rate & TROE form |
1100 |
gblanqu |
2.2 |
H05f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33 |
1101 |
gblanqu |
2.0 |
A = 2.30E+45 n = -8.10 E = 10.49 |
1102 |
|
|
fcA = 0.901 fctA = 12.5 |
1103 |
|
|
fcB = 0.099 fctB = 10000 |
1104 |
|
|
fcc = 1.0 fctc = 6674 } |
1105 |
gblanqu |
2.2 |
H06f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 } |
1106 |
|
|
|
1107 |
|
|
H07f: C4H2 + O -> C3H2 + CO { A = 2.80E+13 n = .00 E = 7.24 } |
1108 |
|
|
H08f: C4H2 + O -> C4H2O { A = 4.00E+13 n = .00 E = .00 } |
1109 |
|
|
H09f: C4H2 + O2 -> HCCO + HCCO { A = 9.56E+12 n = .00 E = 130.12 } |
1110 |
gblanqu |
2.0 |
|
1111 |
|
|
# Senosiain, Klippenstein & Miller 2007 |
1112 |
|
|
H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 } |
1113 |
|
|
H11f: C4H2 + OH -> C4H2O + H { A = 3.41E+10 n = 0.31 E = 5.00 } |
1114 |
|
|
H12f: C4H2 + OH -> C3H3 + CO { A = 2.11E+23 n = -3.47 E = 31.76 } |
1115 |
|
|
|
1116 |
|
|
|
1117 |
|
|
# Ethynylketene |
1118 |
|
|
# ------------- |
1119 |
|
|
|
1120 |
gblanqu |
2.2 |
H13f: C4H2O + H -> C2H2 + HCCO { A = 5.00E+13 n = .00 E = 12.55 } |
1121 |
|
|
H14f: C4H2O + O -> C3H2 + CO2 { A = 1.00E+13 n = .00 E = .00 } |
1122 |
|
|
H15f: C4H2O + OH -> CH2CO + HCCO { A = 1.00E+07 n = 2.00 E = 8.37 } |
1123 |
gblanqu |
2.0 |
|
1124 |
|
|
|
1125 |
|
|
# C4H3 radicals |
1126 |
|
|
# ------------- |
1127 |
|
|
|
1128 |
gblanqu |
2.2 |
# Wang 1992 ?? |
1129 |
|
|
H16f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 } |
1130 |
|
|
H17f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 } |
1131 |
|
|
H18f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.69 } |
1132 |
|
|
H19f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 } |
1133 |
|
|
H20f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.90 } |
1134 |
|
|
H21f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 } |
1135 |
|
|
|
1136 |
|
|
# From C2H3 |
1137 |
|
|
H22f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 } |
1138 |
|
|
H23f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
1139 |
|
|
H24f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 } |
1140 |
|
|
H25f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 } |
1141 |
|
|
H26f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
1142 |
|
|
H27f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
1143 |
|
|
|
1144 |
|
|
H28f: N-C4H3 + O -> C2H2 + HCCO { A = 1.03E+13 n = 0.21 E = -1.79 } |
1145 |
|
|
H29f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 } |
1146 |
|
|
H30f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 } |
1147 |
gblanqu |
2.0 |
|
1148 |
|
|
|
1149 |
|
|
# Vinylacetylene |
1150 |
|
|
# -------------- |
1151 |
|
|
|
1152 |
gblanqu |
2.2 |
H31f: C4H4 -> C4H2 + H2 { A = 1.30E+15 n = .00 E = 396.14 } |
1153 |
|
|
H32f: C4H4 -> C2H2 + C2H2 { A = 3.40E+13 n = .00 E = 322.59 } |
1154 |
|
|
|
1155 |
gblanqu |
2.0 |
# Decomposition of C4H4 revisited |
1156 |
|
|
# Problem for diffusion flamelets with C2H2+H2C2 |
1157 |
gblanqu |
2.2 |
#H30f: C2H3 + C2H -> C4H4 { A = 1.00E+14 n = .00 E = .00 } |
1158 |
|
|
#H31f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 } |
1159 |
gblanqu |
2.0 |
|
1160 |
|
|
# Miller, Klippenstein & Robertson 2000 |
1161 |
gblanqu |
2.2 |
H33f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 } |
1162 |
gblanqu |
2.0 |
|
1163 |
|
|
# Adapted from C2H4 - 3kcal |
1164 |
gblanqu |
2.2 |
H34f: C4H4 + H -> N-C4H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 } |
1165 |
|
|
H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 } |
1166 |
|
|
H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
1167 |
|
|
H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 } |
1168 |
gblanqu |
2.3 |
H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1169 |
|
|
H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1170 |
gblanqu |
2.2 |
|
1171 |
|
|
# From C2H4 |
1172 |
|
|
H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 } |
1173 |
gblanqu |
2.0 |
|
1174 |
|
|
# From C2H2 |
1175 |
gblanqu |
2.2 |
#41f: C4H4 + OH -> CH2CO + C2H3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
1176 |
|
|
H42f: C4H4 + OH -> A-C3H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
1177 |
gblanqu |
2.0 |
|
1178 |
|
|
|
1179 |
|
|
# Hexatriyne & Octotetrayne |
1180 |
|
|
# ------------------------- |
1181 |
|
|
|
1182 |
|
|
# Reactions of C6H2 & C8H2 |
1183 |
|
|
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
1184 |
gblanqu |
2.2 |
H43f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1185 |
|
|
H44f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1186 |
|
|
H45f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1187 |
|
|
H46f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1188 |
gblanqu |
2.0 |
|
1189 |
|
|
# Estimated |
1190 |
gblanqu |
2.2 |
H47f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 } |
1191 |
gblanqu |
2.0 |
|
1192 |
|
|
# From C4H2 + OH |
1193 |
gblanqu |
2.2 |
H48 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
1194 |
|
|
H49 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
1195 |
gblanqu |
2.0 |
|
1196 |
|
|
|
1197 |
|
|
|
1198 |
|
|
#==========================================================================# |
1199 |
|
|
# # |
1200 |
|
|
# "Detailed kinetic modelling of butadiene Oxidation at high temperatures" # |
1201 |
|
|
# A. Laskin, H. Wang, C. Law. # |
1202 |
|
|
# Int. J. Chem. Kinet. 2000. 32-589 # |
1203 |
|
|
# # |
1204 |
|
|
#==========================================================================# |
1205 |
|
|
|
1206 |
|
|
|
1207 |
gblanqu |
2.2 |
# 1,3-Butadiene |
1208 |
|
|
# ------------- |
1209 |
|
|
|
1210 |
|
|
# Peukert, Naumann, Braun-unkhoff 2009 |
1211 |
|
|
B01f: C4H6 -> C2H4 + C2H2 { A = 7.00E+12 n = .00 E = 280.75 } |
1212 |
gblanqu |
2.0 |
|
1213 |
gblanqu |
2.2 |
B02f: C2H3 + C2H3 -> C4H6 { A = 1.50E+42 n = -8.84 E = 52.23 } |
1214 |
gblanqu |
2.0 |
|
1215 |
|
|
# Ismail, Georgievskii, Taatjes, et al. 2007 |
1216 |
gblanqu |
2.2 |
# Rate fitted at 1.33bar |
1217 |
|
|
B03f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 } |
1218 |
gblanqu |
2.0 |
|
1219 |
|
|
B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 } |
1220 |
|
|
|
1221 |
gblanqu |
2.2 |
#B05f: C4H6 + H -> P-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 } |
1222 |
|
|
#B06f: C4H6 + H -> A-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 } |
1223 |
gblanqu |
2.0 |
|
1224 |
|
|
B07f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 } |
1225 |
|
|
B08f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 } |
1226 |
|
|
B09f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 } |
1227 |
|
|
|
1228 |
gblanqu |
2.2 |
# Adapted from C2H4 |
1229 |
gblanqu |
2.0 |
# Rate for OH from Vasu, Hanson, et al. 2010 - refitted |
1230 |
gblanqu |
2.2 |
# Rate for O refitted - 8e11 backward |
1231 |
|
|
B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 } |
1232 |
|
|
B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 } |
1233 |
|
|
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 } |
1234 |
|
|
B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
1235 |
gblanqu |
2.3 |
B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 } |
1236 |
gblanqu |
2.2 |
B15f: C4H6 + HO2 -> N-C4H5 + H2O2 { A = 1.66E+10 n = 0.36 E = 95.13 } |
1237 |
|
|
|
1238 |
|
|
# Adapted from C2H4 - 3kcal |
1239 |
|
|
B16f: C4H6 + H -> I-C4H5 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 } |
1240 |
|
|
B17f: C4H6 + O -> I-C4H5 + OH { A = 3.56E+14 n = -0.23 E = 28.48 } |
1241 |
|
|
B18f: C4H6 + OH -> I-C4H5 + H2O { A = 2.17E+06 n = 2.08 E = 6.58 } |
1242 |
|
|
B19f: C4H6 + O2 -> I-C4H5 + HO2 { A = 2.11E+13 n = .00 E = 247.28 } |
1243 |
gblanqu |
2.3 |
B20f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 5.25E+01 n = 3.22 E = 47.31 } |
1244 |
gblanqu |
2.2 |
B21f: C4H6 + HO2 -> I-C4H5 + H2O2 { A = 8.31E+09 n = 0.36 E = 82.58 } |
1245 |
|
|
|
1246 |
|
|
# From C3H6 + O (x2) |
1247 |
|
|
# Cavallotti, Leonori, Balucani et al. 2014 |
1248 |
|
|
B22f: C4H6 + O -> CH2CHO + C2H3 { A = 1.62E+09 n = 1.25 E = 2.26 } |
1249 |
|
|
B23f: C4H6 + O -> A-C3H4 + CH2O { A = 7.26E+10 n = 0.82 E = 7.65 } |
1250 |
|
|
|
1251 |
|
|
# From C2H4+O2 |
1252 |
|
|
B25 : C4H6 + O2 -> A-C3H5 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } |
1253 |
|
|
|
1254 |
|
|
|
1255 |
|
|
# 1,2-Butadiene |
1256 |
|
|
# ------------- |
1257 |
|
|
|
1258 |
|
|
B26f: D-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 } |
1259 |
|
|
B27f: D-C4H6 + H -> C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 } |
1260 |
|
|
|
1261 |
|
|
# HPL from Knyazev & Slagle 2001 |
1262 |
|
|
B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89 |
1263 |
|
|
Ai= 4.09E+13 ni= .00 Ei= -1.08 |
1264 |
|
|
fcA = 0.825 fctA = 1341 |
1265 |
|
|
fcb = 0.175 fctb = 60000 |
1266 |
|
|
fcc = 1.0 fctc = 9770 } |
1267 |
gblanqu |
2.0 |
|
1268 |
gblanqu |
2.2 |
# Revised using C3H6+H->C2H4+CH3 |
1269 |
|
|
B29f: D-C4H6 + H -> A-C3H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 } |
1270 |
|
|
# Revised using A-C3H4+H->P-C3H4+H |
1271 |
|
|
B30f: D-C4H6 + H -> P-C3H4 + CH3 { A = 2.55E+18 n = -1.09 E = 47.84 } |
1272 |
|
|
|
1273 |
gblanqu |
2.3 |
# Revised based on C3H6+X->A-C3H5 |
1274 |
gblanqu |
2.2 |
B31f: D-C4H6 -> I-C4H5 + H { A = 1.91E+54 n =-11.28 E = 464.83 } |
1275 |
gblanqu |
2.3 |
B32f: D-C4H6 + H -> I-C4H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 } |
1276 |
|
|
B33f: D-C4H6 + O -> I-C4H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 } |
1277 |
|
|
B34f: D-C4H6 + OH -> I-C4H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 } |
1278 |
gblanqu |
2.2 |
B35f: D-C4H6 + O2 -> I-C4H5 + HO2 { A = 1.17E+12 n = 0.41 E = 162.33 } |
1279 |
gblanqu |
2.3 |
B36f: D-C4H6 + CH3 -> I-C4H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 } |
1280 |
gblanqu |
2.2 |
|
1281 |
gblanqu |
2.3 |
# From C3H6+X->T-C3H5 |
1282 |
|
|
#B37f: D-C4H6 + M0 -> S-C4H5 + H + M0 { A = 5.38E+42 n = -6.81 E = 420.61 } |
1283 |
|
|
B38f: D-C4H6 + H -> S-C4H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 } |
1284 |
|
|
B39f: D-C4H6 + OH -> S-C4H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 } |
1285 |
|
|
B40f: D-C4H6 + CH3 -> S-C4H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1286 |
gblanqu |
2.0 |
|
1287 |
gblanqu |
2.2 |
# From A-C3H4 + O |
1288 |
|
|
B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
1289 |
gblanqu |
2.0 |
|
1290 |
|
|
|
1291 |
gblanqu |
2.2 |
# 2-Butyne |
1292 |
|
|
# -------- |
1293 |
gblanqu |
2.0 |
|
1294 |
gblanqu |
2.2 |
B42f: S-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 } |
1295 |
|
|
B43f: S-C4H6 -> D-C4H6 { A = 3.00E+13 n = .00 E = 280.33 } |
1296 |
|
|
B44f: S-C4H6 + H -> D-C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 } |
1297 |
|
|
|
1298 |
|
|
# Revised using P-C3H4+H->C2H2+CH3 |
1299 |
|
|
B45f: S-C4H6 + H -> P-C3H4 + CH3 { A = 1.39E+16 n = -0.36 E = 36.11 } |
1300 |
|
|
|
1301 |
|
|
# Peukert, Naumann, Braun-unkhoff 2009 |
1302 |
|
|
B46f: S-C4H6 -> S-C4H5 + H { A = 3.80E+15 n = .00 E = 373.21 } |
1303 |
|
|
|
1304 |
|
|
# Revised based on C2H6+R |
1305 |
|
|
B47f: S-C4H6 + H -> S-C4H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 } |
1306 |
|
|
B48f: S-C4H6 + O -> S-C4H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 } |
1307 |
|
|
B49f: S-C4H6 + OH -> S-C4H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 } |
1308 |
|
|
B50f: S-C4H6 + CH3 -> S-C4H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 } |
1309 |
|
|
|
1310 |
|
|
# From C2H2 - Total rate |
1311 |
|
|
#B51 : S-C4H6 + O -> C2H3 + CO + CH3 { A = 3.70E+09 n = 1.28 E = 10.34 } |
1312 |
|
|
B52 : S-C4H6 + OH -> C2H4 + CO + CH3 { A = 1.86E+03 n = 2.67 E = 0.97 } |
1313 |
gblanqu |
2.0 |
|
1314 |
|
|
|
1315 |
gblanqu |
2.2 |
# Butadienyl radicals |
1316 |
|
|
# ------------------- |
1317 |
gblanqu |
2.0 |
|
1318 |
gblanqu |
2.2 |
B53f: C2H3 + C2H2 -> N-C4H5 { A = 9.30E+38 n = -8.76 E = 50.21 } |
1319 |
|
|
B54f: C2H3 + C2H2 -> I-C4H5 { A = 1.60E+46 n =-10.98 E = 77.82 } |
1320 |
gblanqu |
2.0 |
|
1321 |
gblanqu |
2.2 |
B55f: C2H3 + C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 } |
1322 |
|
|
B56f: C2H3 + C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 } |
1323 |
gblanqu |
2.0 |
|
1324 |
gblanqu |
2.2 |
B57f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 } |
1325 |
|
|
B58f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 } |
1326 |
gblanqu |
2.0 |
|
1327 |
gblanqu |
2.2 |
B59f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 } |
1328 |
|
|
B60f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 } |
1329 |
|
|
|
1330 |
|
|
B61f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 } |
1331 |
|
|
B62f: N-C4H5 + OH -> C4H4 + H2O { A = 2.50E+12 n = .00 E = .00 } |
1332 |
|
|
B63f: N-C4H5 + O2 -> C4H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
1333 |
|
|
B64f: N-C4H5 + CH3 -> C4H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 } |
1334 |
|
|
|
1335 |
|
|
# From C2H3 |
1336 |
|
|
B66f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
1337 |
|
|
B67 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 } |
1338 |
|
|
B68f: N-C4H5 + O2 -> C2H3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 } |
1339 |
|
|
B69 : N-C4H5 + O2 -> C2H3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 } |
1340 |
|
|
|
1341 |
|
|
B70f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 } |
1342 |
|
|
|
1343 |
|
|
B71f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 } |
1344 |
|
|
B72f: I-C4H5 + OH -> C4H4 + H2O { A = 5.00E+12 n = .00 E = .00 } |
1345 |
|
|
B73f: I-C4H5 + O2 -> C4H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
1346 |
|
|
B74f: I-C4H5 + CH3 -> C4H4 + CH4 { A = 9.04E+12 n = .00 E = -3.20 } |
1347 |
gblanqu |
2.0 |
|
1348 |
gblanqu |
2.2 |
# From A-C3H5 |
1349 |
|
|
B75f: I-C4H5 + O -> CH2CO + C2H3 { A = 3.17E+13 n = 0.03 E = -1.65 } |
1350 |
|
|
B76 : I-C4H5 + O2 -> CH2CO + C2H2 + OH { A = 9.71E+20 n = -2.70 E = 104.52 } |
1351 |
|
|
B77f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 3.08E+09 n = 0.37 E = 70.75 } |
1352 |
|
|
B78 : I-C4H5 + HO2 -> CH2CO + C2H3 + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
1353 |
|
|
|
1354 |
|
|
B79f: S-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 } |
1355 |
|
|
B80f: S-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 } |
1356 |
|
|
|
1357 |
|
|
# From C3H3 |
1358 |
|
|
#81 : S-C4H5 + O -> C3H2O + CH3 { A = 1.38E+14 n = .00 E = .00 } |
1359 |
|
|
B82 : S-C4H5 + O2 -> CH2CO + CH3 + CO { A = 1.70E+05 n = 1.70 E = 6.28 } |
1360 |
|
|
B83 : S-C4H5 + HO2 -> C2H2 + CH3 + CO + OH { A = 8.00E+11 n = .00 E = .00 } |
1361 |
|
|
|
1362 |
|
|
# From C3H3+C3H3 |
1363 |
|
|
B84f: S-C4H5 + C3H3 -> A1CH3-C7H8 { A = 1.87E+46 n = -9.84 E = 70.31 } |
1364 |
|
|
B85f: S-C4H5 + C3H3 -> A1CH3*-C7H7 + H { A = 5.77E+37 n = -7.00 E = 131.82 } |
1365 |
gblanqu |
2.0 |
|
1366 |
|
|
|
1367 |
|
|
|
1368 |
|
|
#==========================================================================# |
1369 |
|
|
# # |
1370 |
|
|
# "A Detailed Chemical Kinetic Reaction Mechanism for # |
1371 |
|
|
# n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" # |
1372 |
|
|
# C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke # |
1373 |
|
|
# Combustion and Flame 156:181-199 (2009). # |
1374 |
|
|
# # |
1375 |
|
|
# LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook # |
1376 |
|
|
# # |
1377 |
|
|
#==========================================================================# |
1378 |
|
|
|
1379 |
|
|
|
1380 |
|
|
# ------------------- HIGH TEMPERATURE -------------------- # |
1381 |
|
|
# ---------------------- 3 Species ------------------------ # |
1382 |
|
|
# --------------------- 17 Reactions ---------------------- # |
1383 |
|
|
|
1384 |
|
|
# Reactions of N-C6H14 |
1385 |
|
|
|
1386 |
|
|
HX01 : N-C6H14 -> N-C5H11 + CH3 { A = 6.03E+18 n = -0.67 E = 362.13 } |
1387 |
|
|
HX02 : N-C6H14 -> N-C4H9 + C2H5 { A = 1.62E+22 n = -1.49 E = 364.80 } |
1388 |
|
|
HX03 : N-C6H14 -> N-C3H7 + N-C3H7 { A = 2.62e+22 n = -1.56 E = 367.94 } |
1389 |
|
|
|
1390 |
|
|
HX04 : N-C6H14 + H -> C6H13 + H2 { A = 6.16E+07 n = 2.10 E = 22.91 } |
1391 |
|
|
HX05 : N-C6H14 + O -> C6H13 + OH { A = 1.42E+06 n = 2.56 E = 12.62 } |
1392 |
|
|
HX06 : N-C6H14 + OH -> C6H13 + H2O { A = 7.49E+06 n = 2.09 E = -2.61 } |
1393 |
|
|
HX07 : N-C6H14 + O2 -> C6H13 + HO2 { A = 1.70E+13 n = 0.20 E = 209.99 } |
1394 |
|
|
HX08 : N-C6H14 + HO2 -> C6H13 + H2O2 { A = 6.27E+12 n = 0.21 E = 74.05 } |
1395 |
|
|
|
1396 |
|
|
# Reactions of C6H13 (lumped) |
1397 |
|
|
# Branching ratios 0.2/0.4 |
1398 |
|
|
|
1399 |
|
|
HX09 : C6H13 -> N-C4H9 + C2H4 { A = 3.20E+12 n = 0.13 E = 120.84 } |
1400 |
|
|
HX10 : C6H13 -> N-C3H7 + C3H6 { A = 5.52E+12 n = 0.17 E = 125.16 } |
1401 |
|
|
HX11 : C6H13 -> C2H5 + C4H8 { A = 2.76E+12 n = 0.17 E = 125.16 } |
1402 |
|
|
HX12 : C6H13 -> CH3 + C5H10 { A = 2.76E+12 n = 0.17 E = 125.16 } |
1403 |
|
|
|
1404 |
|
|
HX13 : C6H13 -> C6H12 + H { A = 1.78E+08 n = 1.63 E = 144.24 } |
1405 |
|
|
|
1406 |
|
|
HX14 : C6H13 + HO2 -> C6H13O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1407 |
|
|
HX15 : C6H13 + CH3O2 -> C6H13O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1408 |
|
|
|
1409 |
|
|
# Reactions of C6H13O |
1410 |
|
|
|
1411 |
|
|
HX16 : C6H13O -> N-C5H11 + CH2O { A = 1.19E+18 n = -1.50 E = 84.44 } |
1412 |
|
|
HX17 : C6H13O -> N-C4H9 + CH3CHO { A = 7.16E+22 n = -2.78 E = 96.22 } |
1413 |
|
|
HX18 : C6H13O -> N-C3H7 + C2H5 + HCO { A = 4.10E+17 n = -1.31 E = 81.60 } |
1414 |
|
|
|
1415 |
|
|
|
1416 |
|
|
|
1417 |
|
|
# ------------------- LOW TEMPERATURE -------------------- # |
1418 |
|
|
# ---------------------- 5 Species ----------------------- # |
1419 |
|
|
# -------------------- 11 Reactions ---------------------- # |
1420 |
|
|
|
1421 |
gblanqu |
2.2 |
/* Commented for now */ |
1422 |
gblanqu |
2.0 |
|
1423 |
|
|
# Formation of ROO |
1424 |
|
|
|
1425 |
|
|
HX20 : C6H13 + O2 -> C6H13O2 { A = 1.36E+13 n = -0.08 E = 0.87 } |
1426 |
|
|
HX21 : C6H13O2 -> C6H13 + O2 { A = 1.71E+23 n = -2.33 E = 158.32 } |
1427 |
|
|
HX22 : C6H13O2 -> C6H12OOH { A = 1.83E+05 n = 1.70 E = 80.90 } |
1428 |
|
|
|
1429 |
|
|
# Reactions of QOOH |
1430 |
|
|
|
1431 |
|
|
HX23 : C6H12OOH -> C6H13O2 { A = 7.53E+04 n = 1.25 E = 24.89 } |
1432 |
|
|
HX24 : C6H12OOH -> C6H12 + HO2 { A = 4.01E+00 n = 3.28 E = 53.36 } |
1433 |
|
|
HX25 : C6H12OOH -> C6H12O + OH { A = 1.33E+12 n = -0.74 E = 42.56 } |
1434 |
|
|
HX26 : C6H12OOH + O2 -> C6H13O4 { A = 7.71E+12 n = -0.01 E = -0.06 } |
1435 |
|
|
|
1436 |
|
|
# Reactions of O2QOOH |
1437 |
|
|
|
1438 |
|
|
HX27 : C6H13O4 -> C6H12OOH + O2 { A = 2.31E+21 n = -1.97 E = 153.05 } |
1439 |
|
|
HX28 : C6H13O4 -> OC6H11OOH + OH { A = 6.47E+09 n = 0.18 E = 83.01 } |
1440 |
|
|
|
1441 |
|
|
# Reactions of OQ'OOH |
1442 |
|
|
# all products lumped |
1443 |
|
|
|
1444 |
gblanqu |
2.3 |
HX29 : OC6H11OOH -> C2H5 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 } |
1445 |
gblanqu |
2.0 |
|
1446 |
|
|
# Reactions of QO |
1447 |
|
|
# all products lumped |
1448 |
|
|
|
1449 |
|
|
HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 } |
1450 |
gblanqu |
2.2 |
/**/ |
1451 |
gblanqu |
2.0 |
|
1452 |
|
|
|
1453 |
|
|
#==========================================================================# |
1454 |
|
|
# # |
1455 |
|
|
# "A Comprehensive Modeling Study of n-Heptane Oxidation" # |
1456 |
|
|
# Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. # |
1457 |
|
|
# Combustion and Flame 114:149-177 (1998). # |
1458 |
|
|
# # |
1459 |
|
|
# UCRL-WEB-204236 - Review and release date: May 19, 2004. # |
1460 |
|
|
# # |
1461 |
|
|
#==========================================================================# |
1462 |
|
|
|
1463 |
|
|
|
1464 |
|
|
# ------------------- HIGH TEMPERATURE -------------------- # |
1465 |
|
|
# ---------------------- 3 Species ------------------------ # |
1466 |
|
|
# --------------------- 19 Reactions ---------------------- # |
1467 |
|
|
|
1468 |
|
|
# Reactions of N-C7H16 |
1469 |
|
|
|
1470 |
|
|
# Rates from LLNL |
1471 |
|
|
# Multiplied by 3 to match overall decomp rate from exp |
1472 |
|
|
# (Davidson, Oehlschlaeger, Hanson 2007) |
1473 |
|
|
HP01 : N-C7H16 -> N-C6H13 + CH3 { A = 8.79E+73 n =-16.61 E = 497.48 } |
1474 |
|
|
HP02 : N-C7H16 -> N-C5H11 + C2H5 { A = 2.43E+78 n =-17.62 E = 503.75 } |
1475 |
|
|
HP03 : N-C7H16 -> N-C4H9 + N-C3H7 { A = 4.26E+78 n =-17.71 E = 505.01 } |
1476 |
|
|
|
1477 |
|
|
HP04 : N-C7H16 + H -> C7H15 + H2 { A = 9.90E+07 n = 2.06 E = 22.98 } |
1478 |
|
|
HP05 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 } |
1479 |
|
|
HP06 : N-C7H16 + OH -> C7H15 + H2O { A = 9.68E+06 n = 2.08 E = -2.73 } |
1480 |
|
|
HP07 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 } |
1481 |
|
|
HP08 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 } |
1482 |
|
|
|
1483 |
|
|
# Reactions of C7H15 (lumped) |
1484 |
|
|
# Branching ratios 0.17/0.33/0.17 |
1485 |
|
|
# NEW Branching ratios from OH rate about the same at 1000K |
1486 |
|
|
|
1487 |
|
|
HP09 : C7H15 -> N-C5H11 + C2H4 { A = 2.72E+12 n = 0.13 E = 120.84 } |
1488 |
|
|
HP10 : C7H15 -> N-C4H9 + C3H6 { A = 4.55E+12 n = 0.17 E = 125.16 } |
1489 |
|
|
HP11 : C7H15 -> N-C3H7 + C4H8 { A = 2.28E+12 n = 0.17 E = 125.16 } |
1490 |
|
|
HP12 : C7H15 -> C2H5 + C5H10 { A = 2.35E+12 n = 0.17 E = 125.16 } |
1491 |
|
|
HP13 : C7H15 -> CH3 + C6H12 { A = 2.28E+12 n = 0.17 E = 125.16 } |
1492 |
|
|
|
1493 |
|
|
HP14 : C7H15 -> C7H14 + H { A = 1.78E+08 n = 1.63 E = 144.24 } |
1494 |
|
|
|
1495 |
|
|
HP15 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1496 |
|
|
HP16 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1497 |
|
|
|
1498 |
|
|
# Reactions of C7H15O (lumped) |
1499 |
|
|
|
1500 |
|
|
HP17 : C7H15O -> N-C5H11 + CH3CHO { A = 8.92E+19 n = -2.03 E = 87.88 } |
1501 |
|
|
HP18 : C7H15O -> N-C4H9 + C2H5 + HCO { A = 2.23E+15 n = -0.70 E = 77.85 } |
1502 |
|
|
HP19 : C7H15O -> N-C3H7 + N-C3H7 + HCO { A = 6.18E+16 n = -1.36 E = 77.48 } |
1503 |
|
|
|
1504 |
|
|
|
1505 |
|
|
# ------------------- LOW TEMPERATURE -------------------- # |
1506 |
|
|
# ---------------------- 5 Species ----------------------- # |
1507 |
|
|
# -------------------- 11 Reactions ---------------------- # |
1508 |
|
|
|
1509 |
gblanqu |
2.1 |
/* Commented for now */ |
1510 |
gblanqu |
2.0 |
|
1511 |
|
|
# Formation of ROO |
1512 |
|
|
|
1513 |
|
|
HP20: C7H15 + O2 -> C7H15O2 { A = 1.68E+13 n = -0.11 E = 1.01 } |
1514 |
|
|
HP21: C7H15O2 -> C7H15 + O2 { A = 1.92E+22 n = -2.11 E = 156.08 } |
1515 |
|
|
HP22: C7H15O2 -> C7H14OOH { A = 1.88E+05 n = 1.68 E = 79.51 } |
1516 |
|
|
|
1517 |
|
|
# Reactions of QOOH |
1518 |
|
|
|
1519 |
|
|
HP23: C7H14OOH -> C7H15O2 { A = 7.64E+05 n = 0.91 E = 25.45 } |
1520 |
|
|
HP24: C7H14OOH -> C7H14 + HO2 { A = 5.85E+03 n = 2.40 E = 64.08 } |
1521 |
|
|
HP25: C7H14OOH -> C7H14O + OH { A = 3.97E-10 n = 5.69 E = 1.57 } |
1522 |
|
|
HP26: C7H14OOH + O2 -> C7H15O4 { A = 1.51E+13 n = -0.09 E = 0.53 } |
1523 |
|
|
|
1524 |
|
|
# Reactions of O2QOOH |
1525 |
|
|
|
1526 |
|
|
HP27: C7H15O4 -> C7H14OOH + O2 { A = 1.71E+22 n = -2.13 E = 155.32 } |
1527 |
|
|
HP28: C7H15O4 -> OC7H13OOH + OH { A = 4.25E+10 n = -0.11 E = 81.48 } |
1528 |
|
|
|
1529 |
|
|
# Reactions of OQ'OOH |
1530 |
|
|
# all products lumped |
1531 |
|
|
|
1532 |
|
|
HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 } |
1533 |
|
|
|
1534 |
|
|
# Reactions of QO |
1535 |
|
|
# all products lumped |
1536 |
|
|
|
1537 |
gblanqu |
2.1 |
HP30: C7H14O + OH -> N-C5H11 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 } |
1538 |
|
|
/**/ |
1539 |
gblanqu |
2.0 |
|
1540 |
|
|
|
1541 |
|
|
|
1542 |
|
|
#==========================================================================# |
1543 |
|
|
# # |
1544 |
|
|
# "A Detailed Chemical Kinetic Reaction Mechanism for # |
1545 |
|
|
# n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" # |
1546 |
|
|
# C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke # |
1547 |
|
|
# Combustion and Flame 156:181-199 (2009). # |
1548 |
|
|
# # |
1549 |
|
|
# LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook # |
1550 |
|
|
# # |
1551 |
|
|
#==========================================================================# |
1552 |
|
|
|
1553 |
gblanqu |
2.2 |
|
1554 |
gblanqu |
2.0 |
# H-abs by H from Cartensen & Dean 2009 |
1555 |
|
|
# H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011 |
1556 |
|
|
# Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008 |
1557 |
|
|
# -> individual rates rescaled with same branching ratios |
1558 |
|
|
|
1559 |
|
|
# ------------------- HIGH TEMPERATURE -------------------- # |
1560 |
|
|
# ---------------------- 3 Species ------------------------ # |
1561 |
|
|
# --------------------- 73 Reactions ---------------------- # |
1562 |
|
|
|
1563 |
|
|
# Reactions of N-C12H26 |
1564 |
|
|
|
1565 |
|
|
DD01 : N-C12H26 -> N-C10H21 + C2H5 { A = 1.68E+24 n = -2.11 E = 368.84 } |
1566 |
|
|
DD02 : N-C12H26 -> N-C9H19 + N-C3H7 { A = 2.46E+24 n = -2.12 E = 371.27 } |
1567 |
|
|
DD03 : N-C12H26 -> N-C8H17 + N-C4H9 { A = 1.21E+24 n = -2.07 E = 369.64 } |
1568 |
|
|
DD04 : N-C12H26 -> N-C7H15 + N-C5H11 { A = 1.13E+24 n = -2.06 E = 369.58 } |
1569 |
|
|
DD05 : N-C12H26 -> N-C6H13 + N-C6H13 { A = 2.59E+24 n = -2.12 E = 369.69 } |
1570 |
|
|
|
1571 |
|
|
DD06 : N-C12H26 + H -> C12H25 + H2 { A = 3.59E+08 n = 1.97 E = 23.16 } |
1572 |
|
|
DD07 : N-C12H26 + O -> C12H25 + OH { A = 3.97E+05 n = 2.76 E = 9.19 } |
1573 |
|
|
DD08 : N-C12H26 + OH -> C12H25 + H2O { A = 2.18E+07 n = 2.05 E = -2.95 } |
1574 |
|
|
DD09 : N-C12H26 + O2 -> C12H25 + HO2 { A = 1.05E+14 n = 0.10 E = 209.77 } |
1575 |
|
|
DD10 : N-C12H26 + HO2 -> C12H25 + H2O2 { A = 2.86E+13 n = 0.11 E = 73.93 } |
1576 |
|
|
|
1577 |
|
|
# Reactions of C12H25 (lumped) |
1578 |
|
|
# Branching ratios 0.09/.18 |
1579 |
|
|
# NEW Branching ratios from OH rate about same at 1000K |
1580 |
|
|
|
1581 |
|
|
DD11 : C12H25 -> N-C10H21 + C2H4 { A = 1.44E+12 n = 0.13 E = 120.84 } |
1582 |
|
|
DD12 : C12H25 -> N-C9H19 + C3H6 { A = 2.48E+12 n = 0.17 E = 125.16 } |
1583 |
|
|
DD13 : C12H25 -> N-C8H17 + C4H8 { A = 2.48E+12 n = 0.17 E = 125.16 } |
1584 |
|
|
DD14 : C12H25 -> N-C7H15 + C5H10 { A = 1.24E+12 n = 0.17 E = 125.16 } |
1585 |
|
|
DD15 : C12H25 -> N-C6H13 + C6H12 { A = 1.24E+12 n = 0.17 E = 125.16 } |
1586 |
|
|
DD16 : C12H25 -> N-C5H11 + C7H14 { A = 1.24E+13 n = 0.17 E = 125.16 } |
1587 |
|
|
DD17 : C12H25 -> N-C4H9 + C8H16 { A = 1.24E+13 n = 0.17 E = 125.16 } |
1588 |
|
|
DD18 : C12H25 -> N-C3H7 + C9H18 { A = 1.24E+12 n = 0.17 E = 125.16 } |
1589 |
|
|
DD19 : C12H25 -> C2H5 + C10H20 { A = 1.24E+12 n = 0.17 E = 125.16 } |
1590 |
|
|
|
1591 |
|
|
DD20 : C12H25 -> C12H24 + H { A = 1.78E+08 n = 1.63 E = 144.24 } |
1592 |
|
|
|
1593 |
|
|
DD21 : C12H25 + HO2 -> C12H25O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1594 |
|
|
DD22 : C12H25 + CH3O2 -> C12H25O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1595 |
|
|
|
1596 |
|
|
# Reactions of C12H25O |
1597 |
|
|
|
1598 |
|
|
DD23 : C12H25O -> N-C10H21 + CH3CHO { A = 4.35E+08 n = 1.31 E = 64.79 } |
1599 |
|
|
DD24 : C12H25O -> N-C9H19 + C2H5 + HCO { A = 8.37E+18 n = -1.84 E = 82.98 } |
1600 |
|
|
DD25 : C12H25O -> N-C8H17 + N-C3H7 + HCO { A = 9.83E+44 n = -9.70 E = 134.38 } |
1601 |
|
|
DD26 : C12H25O -> N-C7H15 + N-C4H9 + HCO { A = 8.35E+61 n =-14.50 E = 179.77 } |
1602 |
|
|
DD27 : C12H25O -> N-C6H13 + N-C5H11 + HCO { A = 4.63E+64 n =-15.38 E = 182.82 } |
1603 |
|
|
|
1604 |
|
|
# Reactions of C12H24 (lumped) |
1605 |
|
|
|
1606 |
|
|
DD28 : C12H24 -> N-C9H19 + A-C3H5 { A = 9.53E+15 n = -0.18 E = 298.01 } |
1607 |
|
|
DD32 : C12H24 -> N-C8H17 + C4H7 { A = 1.87E+15 n = 0.04 E = 296.85 } |
1608 |
|
|
DD31 : C12H24 -> N-C7H15 + C5H9 { A = 1.50E+15 n = -0.02 E = 297.10 } |
1609 |
|
|
DD30 : C12H24 -> N-C5H11 + C7H13 { A = 2.08E+15 n = -0.04 E = 297.23 } |
1610 |
|
|
DD29 : C12H24 -> N-C4H9 + C8H15 { A = 1.51E+13 n = 0.52 E = 294.52 } |
1611 |
|
|
|
1612 |
|
|
DD33 : C12H24 + H -> C12H23 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1613 |
|
|
DD34 : C12H24 + OH -> C12H23 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1614 |
|
|
|
1615 |
|
|
# Reactions of C12H23 (lumped) |
1616 |
|
|
|
1617 |
|
|
DD35 : C12H23 -> C10H19 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1618 |
|
|
DD36 : C12H23 -> C9H17 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1619 |
|
|
DD37 : C12H23 -> C8H15 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1620 |
|
|
DD38 : C12H23 -> C7H13 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1621 |
|
|
DD39 : C12H23 -> C5H9 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1622 |
|
|
DD40 : C12H23 -> C4H7 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1623 |
|
|
DD41 : C12H23 -> A-C3H5 + C9H18 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1624 |
|
|
DD42 : C12H23 -> C2H3 + C10H20 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1625 |
|
|
|
1626 |
|
|
|
1627 |
|
|
|
1628 |
|
|
|
1629 |
|
|
# -------------------- LOW TEMPERATURE -------------------- # |
1630 |
|
|
# ----------------------- 10 Species ---------------------- # |
1631 |
|
|
# ---------------------- 21 Reactions --------------------- # |
1632 |
gblanqu |
2.2 |
/**/ |
1633 |
gblanqu |
2.0 |
# Reactions of C12H25O2 |
1634 |
|
|
# Backward rate reduced (x1/6) |
1635 |
|
|
# to mimic lumping of peroxy species |
1636 |
|
|
|
1637 |
|
|
DD50 : C12H25 + O2 -> C12H25O2 { A = 9.52E+12 n = -0.04 E = 0.23 } |
1638 |
|
|
DD51 : C12H25O2 -> C12H25 + O2 { A = 1.52E+22 n = -2.31 E = 156.59 } |
1639 |
|
|
DD52 : C12H25O2 -> C12H24OOH { A = 1.13E+06 n = 1.46 E = 80.17 } |
1640 |
|
|
DD53 : C12H24OOH -> C12H25O2 { A = 4.47E+21 n = -3.86 E = 58.11 } |
1641 |
|
|
|
1642 |
|
|
# Reactions of C12H24OOH |
1643 |
|
|
|
1644 |
|
|
DD54 : C12H24OOH -> C12H24 + HO2 { A = 2.21E+14 n = -0.81 E = 84.74 } |
1645 |
|
|
DD55 : C12H24OOH -> C12H24O + OH { A = 3.25E-11 n = 5.92 E = -7.84 } |
1646 |
|
|
DD56 : C12H24OOH + O2 -> C12H25O4 { A = 1.32E+13 n = -0.08 E = 0.47 } |
1647 |
|
|
|
1648 |
|
|
# Reactions of C12H25O4 |
1649 |
|
|
|
1650 |
|
|
DD57 : C12H25O4 -> C12H24OOH + O2 { A = 1.92E+23 n = -2.42 E = 157.60 } |
1651 |
|
|
DD58 : C12H25O4 -> C12H24O3 + OH { A = 1.28E+07 n = 0.89 E = 72.18 } |
1652 |
|
|
|
1653 |
|
|
# Reactions of C12H24O3 |
1654 |
|
|
# lump all decomposition pathways |
1655 |
|
|
|
1656 |
|
|
DD59 : C12H24O3 -> N-C8H17 + CH3CHO + CH2CO + OH{ A = 8.95E+14 n = 0.32 E = 171.10 } |
1657 |
|
|
|
1658 |
|
|
# Reactions of C12H24O |
1659 |
|
|
# lump all decomposition pathways |
1660 |
|
|
|
1661 |
|
|
DD60 : C12H24O + OH -> N-C8H17 + C2H4 + CH2CO + H2O{ A = 3.09E+13 n = -0.27 E = 1.61 } |
1662 |
|
|
|
1663 |
|
|
# Reactions of C8H17O2 |
1664 |
|
|
|
1665 |
|
|
DD61 : N-C8H17 + O2 -> C8H17O2 { A = 1.65E+22 n = -2.85 E = 19.78 } |
1666 |
|
|
DD62 : C8H17O2 -> N-C8H17 + O2 { A = 2.48E+21 n = -1.94 E = 150.73 } |
1667 |
|
|
DD63 : C8H17O2 -> C8H16OOH { A = 1.11E+06 n = 1.40 E = 79.77 } |
1668 |
|
|
|
1669 |
|
|
# Reactions of C8H16OOH |
1670 |
|
|
|
1671 |
|
|
DD64 : C8H16OOH -> C8H16O + OH { A = 3.07E+02 n = 2.15 E = 24.57 } |
1672 |
|
|
DD65 : C8H16OOH -> C8H16 + HO2 { A = 5.11E+06 n = 1.40 E = 70.08 } |
1673 |
|
|
DD66 : C8H16OOH + O2 -> C8H17O4 { A = 1.16E+11 n = 0.53 E = -3.58 } |
1674 |
|
|
|
1675 |
|
|
# Reactions of C8H17O4/C8H16O3 |
1676 |
|
|
|
1677 |
|
|
DD67 : C8H17O4 -> C8H16OOH + O2 { A = 1.37E+23 n = -2.37 E = 157.49 } |
1678 |
|
|
DD68 : C8H17O4 -> C8H16O3 + OH { A = 9.98E+06 n = 1.02 E = 83.92 } |
1679 |
|
|
DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 } |
1680 |
|
|
|
1681 |
|
|
DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 } |
1682 |
gblanqu |
2.2 |
/**/ |
1683 |
gblanqu |
2.0 |
|
1684 |
|
|
|
1685 |
|
|
|
1686 |
|
|
#==========================================================================# |
1687 |
|
|
# # |
1688 |
|
|
# Additional n-alkyl mechanism # |
1689 |
|
|
# (based on) # |
1690 |
|
|
# Lawrence Livermore n-Alkanes Mechanism - ver 2 # |
1691 |
|
|
# # |
1692 |
|
|
#==========================================================================# |
1693 |
|
|
|
1694 |
|
|
|
1695 |
|
|
# ------------------- HIGH TEMPERATURE -------------------- # |
1696 |
|
|
# ---------------------- 21 Species ----------------------- # |
1697 |
|
|
# --------------------- 70 Reactions ---------------------- # |
1698 |
|
|
|
1699 |
|
|
# H-abstractions from Miller & Klippenstein 2013 - HPL |
1700 |
|
|
# p -> { A = 1.78E+08 n = 1.63 E = 144.24 } |
1701 |
|
|
# Beta scissions from Ratkiewicz & Truong 2012 - HPL |
1702 |
|
|
# p -> { A = 1.60E+13 n = 0.13 E = 120.84 } |
1703 |
|
|
# st -> { A = 1.38E+13 n = 0.17 E = 125.16 } |
1704 |
|
|
# H-abstraction for alkane from Cartensen & Dean 2009 |
1705 |
|
|
# p -> { A = 1.40E+07 n = 1.97 E = 34.31 } |
1706 |
|
|
# s -> { A = 3.80E+07 n = 1.86 E = 23.43 } |
1707 |
gblanqu |
2.2 |
# N-alkene decomposition from Manion & Awan 2015 |
1708 |
|
|
# { A = 3.39E+15 n = .00 E = 302.40 } |
1709 |
gblanqu |
2.0 |
|
1710 |
|
|
|
1711 |
|
|
# Decyl radical |
1712 |
|
|
# ------------- |
1713 |
|
|
|
1714 |
|
|
# Reactions of N-C10H21 |
1715 |
|
|
|
1716 |
|
|
NC01 : N-C10H21 -> N-C8H17 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1717 |
|
|
NC02 : N-C10H21 -> C10H20 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1718 |
|
|
|
1719 |
|
|
# Reactions of C10H20 |
1720 |
|
|
|
1721 |
gblanqu |
2.2 |
NC03 : C10H20 -> N-C7H15 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 } |
1722 |
gblanqu |
2.0 |
|
1723 |
|
|
NC04 : C10H20 + H -> C10H19 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1724 |
|
|
NC05 : C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1725 |
|
|
|
1726 |
|
|
# Reactions of C10H19 (lumped) |
1727 |
|
|
|
1728 |
|
|
NC06 : C10H19 -> C8H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1729 |
|
|
NC07 : C10H19 -> C7H13 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1730 |
|
|
NC08 : C10H19 -> C6H11 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1731 |
|
|
NC09 : C10H19 -> C5H9 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1732 |
|
|
NC10 : C10H19 -> C4H7 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1733 |
|
|
NC11 : C10H19 -> A-C3H5 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1734 |
|
|
NC12 : C10H19 -> C2H3 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1735 |
|
|
|
1736 |
|
|
|
1737 |
|
|
# Nonyl radical |
1738 |
|
|
# ------------- |
1739 |
|
|
|
1740 |
|
|
# Reactions of N-C9H19 |
1741 |
|
|
|
1742 |
|
|
NC13 : N-C9H19 -> N-C7H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1743 |
|
|
NC14 : N-C9H19 -> C9H18 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1744 |
|
|
|
1745 |
|
|
# Reactions of C9H18 |
1746 |
|
|
|
1747 |
gblanqu |
2.2 |
NC15 : C9H18 -> N-C6H13 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 } |
1748 |
gblanqu |
2.0 |
|
1749 |
|
|
NC16 : C9H18 + H -> C9H17 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1750 |
|
|
NC17 : C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1751 |
|
|
|
1752 |
|
|
# Reactions of C9H17 (lumped) |
1753 |
|
|
|
1754 |
|
|
NC18 : C9H17 -> C7H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1755 |
|
|
NC19 : C9H17 -> C6H11 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1756 |
|
|
NC20 : C9H17 -> C5H9 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1757 |
|
|
NC21 : C9H17 -> C4H7 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1758 |
|
|
NC22 : C9H17 -> A-C3H5 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1759 |
|
|
NC23 : C9H17 -> C2H3 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1760 |
|
|
|
1761 |
|
|
|
1762 |
|
|
# Octyl radical |
1763 |
|
|
# ------------- |
1764 |
|
|
|
1765 |
|
|
# Reactions of N-C8H17 |
1766 |
|
|
|
1767 |
|
|
NC24 : N-C8H17 -> N-C6H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1768 |
|
|
NC25 : N-C8H17 -> C8H16 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1769 |
|
|
|
1770 |
|
|
# Reactions of C8H16 |
1771 |
|
|
|
1772 |
gblanqu |
2.2 |
NC26 : C8H16 -> N-C5H11 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 } |
1773 |
gblanqu |
2.0 |
|
1774 |
|
|
NC27 : C8H16 + H -> C8H15 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1775 |
|
|
NC28 : C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1776 |
|
|
|
1777 |
|
|
# Reactions of C8H15 (lumped) |
1778 |
|
|
|
1779 |
|
|
NC29 : C8H15 -> C6H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1780 |
|
|
NC30 : C8H15 -> C5H9 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1781 |
|
|
NC31 : C8H15 -> C4H7 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1782 |
|
|
NC32 : C8H15 -> A-C3H5 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1783 |
|
|
NC33 : C8H15 -> C2H3 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1784 |
|
|
|
1785 |
|
|
|
1786 |
|
|
# Heptyl radical |
1787 |
|
|
# -------------- |
1788 |
|
|
|
1789 |
|
|
# Reactions of N-C7H15 |
1790 |
|
|
|
1791 |
|
|
NC34 : N-C7H15 -> N-C5H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1792 |
|
|
NC35 : N-C7H15 -> C7H14 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1793 |
|
|
|
1794 |
|
|
# Reactions of C7H14 |
1795 |
|
|
|
1796 |
gblanqu |
2.2 |
NC36 : C7H14 -> N-C4H9 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 } |
1797 |
gblanqu |
2.0 |
|
1798 |
|
|
NC37 : C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1799 |
|
|
NC38 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1800 |
|
|
|
1801 |
|
|
# Reactions of C7H13 (lumped) |
1802 |
|
|
|
1803 |
|
|
NC39 : C7H13 -> C5H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1804 |
|
|
NC40 : C7H13 -> C4H7 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1805 |
|
|
NC41 : C7H13 -> A-C3H5 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1806 |
|
|
NC42 : C7H13 -> C2H3 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1807 |
|
|
|
1808 |
|
|
|
1809 |
|
|
# Hexyl radical |
1810 |
|
|
# ------------- |
1811 |
|
|
|
1812 |
|
|
# Reactions of N-C6H13 |
1813 |
|
|
|
1814 |
|
|
NC43 : N-C6H13 -> N-C4H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1815 |
|
|
NC44 : N-C6H13 -> C6H12 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1816 |
|
|
|
1817 |
|
|
# Reactions of C6H12 |
1818 |
|
|
|
1819 |
|
|
NC45 : C6H12 -> N-C3H7 + A-C3H5 { A = 8.52E+26 n = -3.39 E = 320.10 } |
1820 |
|
|
|
1821 |
|
|
NC46 : C6H12 + H -> C6H11 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1822 |
|
|
NC47 : C6H12 + OH -> C6H11 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1823 |
|
|
|
1824 |
|
|
# Reactions of C6H11 (lumped) |
1825 |
|
|
|
1826 |
|
|
NC48 : C6H11 -> C4H7 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1827 |
|
|
NC49 : C6H11 -> A-C3H5 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1828 |
|
|
NC50 : C6H11 -> C2H3 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1829 |
|
|
|
1830 |
|
|
|
1831 |
|
|
# Pentyl radical |
1832 |
|
|
# -------------- |
1833 |
|
|
|
1834 |
|
|
# Reactions of N-C5H11 |
1835 |
|
|
|
1836 |
|
|
NC51 : N-C5H11 -> N-C3H7 + C2H4 { A = 3.24E+12 n = 0.32 E = 120.53 } |
1837 |
|
|
NC52 : N-C5H11 -> C3H6 + C2H5 { A = 1.15E+01 n = 3.03 E = 64.07 } |
1838 |
|
|
NC53 : N-C5H11 -> C5H10 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1839 |
|
|
|
1840 |
|
|
# Reactions of C5H10 |
1841 |
|
|
|
1842 |
gblanqu |
2.2 |
NC54 : C5H10 -> A-C3H5 + C2H5 { A = 3.39E+15 n = .00 E = 302.40 } |
1843 |
gblanqu |
2.0 |
|
1844 |
|
|
NC55 : C5H10 + H -> C5H9 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1845 |
|
|
NC56 : C5H10 + OH -> C5H9 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1846 |
|
|
|
1847 |
|
|
# Reactions of C5H9 (lumped) |
1848 |
|
|
|
1849 |
|
|
NC57 : C5H9 -> A-C3H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1850 |
|
|
NC58 : C5H9 -> C2H3 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 } |
1851 |
|
|
|
1852 |
|
|
|
1853 |
|
|
# Butyl radical |
1854 |
|
|
# ------------- |
1855 |
|
|
|
1856 |
|
|
# Reactions of N-C4H9 |
1857 |
|
|
|
1858 |
|
|
NC59 : N-C4H9 -> C2H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 } |
1859 |
|
|
NC60 : N-C4H9 -> C4H8 + H { A = 2.04E+10 n = 0.95 E = 141.45 } |
1860 |
|
|
|
1861 |
|
|
# Reactions of C4H8 reactions |
1862 |
|
|
|
1863 |
gblanqu |
2.2 |
# Manion, Awan 2015 |
1864 |
|
|
NC61 : C4H8 -> A-C3H5 + CH3 { A = 3.39E+15 n = .00 E = 302.40 } |
1865 |
|
|
NC62 : C4H8 + H -> C3H6 + CH3 { A = 1.05E+09 n = 1.40 E = 3.04 } |
1866 |
|
|
NC63 : C4H8 + H -> C2H5 + C2H4 { A = 9.02E+08 n = 1.40 E = 9.66 } |
1867 |
gblanqu |
2.0 |
|
1868 |
gblanqu |
2.2 |
NC64 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1869 |
|
|
NC65 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1870 |
gblanqu |
2.0 |
|
1871 |
|
|
# Reactions of C4H7 |
1872 |
|
|
|
1873 |
gblanqu |
2.2 |
NC66 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 } |
1874 |
|
|
NC67 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 } |
1875 |
gblanqu |
2.0 |
|
1876 |
gblanqu |
2.2 |
NC68 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 } |
1877 |
|
|
NC69 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 } |
1878 |
|
|
NC70 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 } |
1879 |
gblanqu |
2.0 |
|
1880 |
gblanqu |
2.2 |
NC71 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1881 |
|
|
NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1882 |
gblanqu |
2.0 |
|
1883 |
|
|
|
1884 |
|
|
|
1885 |
|
|
|
1886 |
|
|
#==========================================================================# |
1887 |
|
|
# # |
1888 |
|
|
# M. Mehl, H. J. Curran, W. J. Pitz, and C. K. Westbrook, 2009 # |
1889 |
|
|
# LLNL-MI-421507 - Review and release date: December 16, 2009 # |
1890 |
|
|
# # |
1891 |
|
|
#==========================================================================# |
1892 |
|
|
|
1893 |
|
|
|
1894 |
|
|
# ------------------- HIGH TEMPERATURE -------------------- # |
1895 |
|
|
# ---------------------- 15 Species ----------------------- # |
1896 |
|
|
# --------------------- 73 Reactions ---------------------- # |
1897 |
|
|
|
1898 |
|
|
# Reactions of I-C8H18 |
1899 |
|
|
|
1900 |
|
|
IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 6.18E+25 n = -2.46 E = 350.24 } |
1901 |
|
|
IC01 : I-C8H18 -> T-C4H8 + I-C3H7 + CH3 { A = 2.46E+23 n = -2.01 E = 348.95 } |
1902 |
|
|
IC02 : I-C8H18 -> 2 T-C4H9 { A = 7.83E+29 n = -3.93 E = 352.08 } |
1903 |
|
|
|
1904 |
|
|
IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 9.08E+00 n = 4.12 E = 7.45 } |
1905 |
|
|
IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 4.69E+03 n = 3.19 E = 4.52 } |
1906 |
|
|
IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 2.70E+05 n = 2.43 E = -4.04 } |
1907 |
|
|
IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 } |
1908 |
|
|
IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 } |
1909 |
|
|
IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 } |
1910 |
|
|
IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 9.85E+10 n = 0.73 E = 70.89 } |
1911 |
|
|
|
1912 |
|
|
# Reactions of C-C8H17 |
1913 |
|
|
|
1914 |
|
|
IC10 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 } |
1915 |
|
|
IC11 : C-C8H17 -> T-C4H9 + T-C4H8 { A = 4.28E+22 n = -2.81 E = 127.70 } |
1916 |
|
|
IC12 : C-C8H17 -> T-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 } |
1917 |
|
|
|
1918 |
|
|
IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1919 |
|
|
IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1920 |
|
|
|
1921 |
|
|
# Reactions of D-C8H17O |
1922 |
|
|
|
1923 |
|
|
IC15 : D-C8H17O -> T-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 } |
1924 |
|
|
IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 } |
1925 |
|
|
IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 } |
1926 |
|
|
|
1927 |
|
|
# Reactions of Y-C7H15 |
1928 |
|
|
|
1929 |
|
|
IC18 : Y-C7H15 -> T-C4H9 + C3H6 { A = 5.14E+23 n = -2.93 E = 131.78 } |
1930 |
|
|
IC19 : Y-C7H15 -> T-C4H8 + I-C3H7 { A = 5.87E+21 n = -2.57 E = 136.80 } |
1931 |
|
|
IC20 : Y-C7H15 -> Y-C7H14 + H { A = 6.13E+13 n = 0.03 E = 153.44 } |
1932 |
|
|
|
1933 |
|
|
# Reactions of Y-C7H14 |
1934 |
|
|
|
1935 |
|
|
IC21 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 3.98E+26 n = -3.48 E = 320.14 } |
1936 |
|
|
IC22 : Y-C7H14 -> T-C4H7 + I-C3H7 { A = 5.29E+24 n = -2.55 E = 317.38 } |
1937 |
|
|
|
1938 |
|
|
IC23 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 } |
1939 |
gblanqu |
2.2 |
IC24 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 6.46E-09 n = 6.18 E = -41.33 } |
1940 |
gblanqu |
2.0 |
|
1941 |
|
|
# Reactions of X-C7H13 |
1942 |
|
|
|
1943 |
|
|
IC25 : X-C7H13 -> T-C4H9 + A-C3H4 { A = 8.71E+21 n = -2.43 E = 249.07 } |
1944 |
|
|
IC26 : X-C7H13 -> T-C4H8 + T-C3H5 { A = 6.32E+18 n = -1.80 E = 182.42 } |
1945 |
|
|
IC27 : X-C7H13 -> T-C4H7 + C3H6 { A = 2.10E+16 n = -1.09 E = 74.56 } |
1946 |
|
|
|
1947 |
|
|
#C28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 } |
1948 |
|
|
|
1949 |
|
|
# Reactions of T-C4H9 |
1950 |
|
|
|
1951 |
|
|
# Ratkeiwicz 2011 (x0.5 for lumping) |
1952 |
|
|
IC29 : T-C4H9 -> C3H6 + CH3 { A = 3.30E+12 n = 0.37 E = 128.58 } |
1953 |
|
|
|
1954 |
|
|
IC30 : T-C4H9 -> T-C4H8 + H { A = 5.35E+10 n = 1.06 E = 137.99 } |
1955 |
|
|
|
1956 |
|
|
#C31 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1957 |
|
|
#C32 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1958 |
|
|
|
1959 |
|
|
# Reactions of T-C4H9O |
1960 |
|
|
|
1961 |
|
|
#C33 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 } |
1962 |
|
|
#C34 : T-C4H9O -> I-C3H7 + CH2O { A = 7.25E+39 n = -7.59 E = 140.03 } |
1963 |
|
|
#C35 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 } |
1964 |
|
|
|
1965 |
|
|
# Reactions of T-C4H8 |
1966 |
|
|
# (not lumped) |
1967 |
|
|
|
1968 |
|
|
IC36 : T-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 } |
1969 |
|
|
IC37 : T-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 } |
1970 |
|
|
|
1971 |
|
|
IC38 : T-C4H8 + H -> T-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 } |
1972 |
|
|
IC39 : T-C4H8 + O -> T-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 } |
1973 |
|
|
IC40 : T-C4H8 + OH -> T-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 } |
1974 |
|
|
IC41 : T-C4H8 + CH3 -> T-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 } |
1975 |
|
|
IC42 : T-C4H8 + HO2 -> T-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 } |
1976 |
|
|
|
1977 |
|
|
#C43 : T-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 } |
1978 |
|
|
#C44 : T-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 } |
1979 |
|
|
|
1980 |
|
|
# Reactions of T-C4H7 |
1981 |
|
|
# (not lumped) |
1982 |
|
|
|
1983 |
|
|
IC45 : T-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 } |
1984 |
|
|
|
1985 |
|
|
#C46 : T-C4H7 + O -> I-C3H5CHO + H { A = 6.03E+13 n = .00 E = .00 } |
1986 |
|
|
#C47 : T-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 } |
1987 |
|
|
#C48 : T-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 } |
1988 |
|
|
#C49 : T-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 } |
1989 |
|
|
#C50 : T-C4H7 + HO2 -> T-C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1990 |
|
|
|
1991 |
|
|
# Reactions of T-C4H7O |
1992 |
|
|
# (not lumped) |
1993 |
|
|
|
1994 |
|
|
#C51 : T-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 } |
1995 |
|
|
#C52 : T-C4H7O -> T-C3H5 + CH2O { A = 2.93E+21 n = -2.39 E = 148.91 } |
1996 |
|
|
#C53 : T-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 } |
1997 |
|
|
|
1998 |
|
|
# Reactions of I-C3H5CHO |
1999 |
|
|
# (not lumped) |
2000 |
|
|
|
2001 |
|
|
#C54 : I-C3H5CHO -> T-C3H5 + HCO { A = 3.05E+23 n = -2.37 E = 415.22 } |
2002 |
|
|
|
2003 |
|
|
#C55 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 } |
2004 |
|
|
#C56 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 } |
2005 |
|
|
#C57 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 } |
2006 |
|
|
#C58 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 } |
2007 |
|
|
#C59 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 } |
2008 |
|
|
|
2009 |
|
|
# Reactions of CH3COCH3 |
2010 |
|
|
# Revised from LLNL-NC16 |
2011 |
|
|
# (not lumped) |
2012 |
|
|
|
2013 |
|
|
IC60 : CH3COCH3 -> 2 CH3 + CO { A = 1.22E+23 n = -1.99 E = 351.25 } |
2014 |
|
|
|
2015 |
|
|
IC61 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 2.30E+05 n = 2.72 E = 26.19 } |
2016 |
|
|
IC62 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 5.13E+11 n = 0.21 E = 20.46 } |
2017 |
|
|
IC63 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 3.38E+07 n = 1.74 E = 3.47 } |
2018 |
|
|
IC64 : CH3COCH3 + O2 -> CH2CO + CH3 + HO2 { A = 6.03E+13 n = .00 E = 202.92 } |
2019 |
|
|
IC65 : CH3COCH3 + CH3 -> CH2CO + CH3 + CH4 { A = 3.96E+11 n = .00 E = 40.94 } |
2020 |
|
|
IC66 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 } |
2021 |
|
|
|
2022 |
|
|
|
2023 |
|
|
|
2024 |
|
|
#==========================================================================# |
2025 |
|
|
# # |
2026 |
|
|
# Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 # |
2027 |
|
|
# Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 # |
2028 |
|
|
# Robinson & Lindstedt, Comb. Flame, 2011, 158, 666-686 # |
2029 |
|
|
# # |
2030 |
|
|
#==========================================================================# |
2031 |
|
|
|
2032 |
|
|
|
2033 |
|
|
# Cyclopentadiene |
2034 |
|
|
# --------------- |
2035 |
|
|
|
2036 |
|
|
# Robinson & Lindstedt 2011 |
2037 |
|
|
CP01f: C5H6 -> C5H5 + H { A = 3.24E+49 n =-10.01 E = 423.40 } |
2038 |
|
|
CP02f: C5H6 + H -> C5H5 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 } |
2039 |
|
|
|
2040 |
|
|
CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 7.74E+36 n = -6.81 E = 137.60 } |
2041 |
|
|
|
2042 |
|
|
CP04f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 } |
2043 |
|
|
CP05f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 } |
2044 |
|
|
CP06f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 } |
2045 |
|
|
CP07f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 } |
2046 |
|
|
CP08f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 } |
2047 |
|
|
|
2048 |
|
|
# From CH4 + ?? (x0.5) |
2049 |
|
|
CP09f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 5.55E+04 n = 2.02 E = 13.17 } |
2050 |
|
|
CP10f: C5H6 + A-C3H5 -> C5H5 + C3H6 { A = 2.15E+01 n = 3.31 E = 106.79 } |
2051 |
|
|
CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 7.30E+10 n = 0.76 E = 63.51 } |
2052 |
|
|
|
2053 |
|
|
|
2054 |
|
|
# Cyclopentadienyl radical |
2055 |
|
|
# ------------------------ |
2056 |
|
|
|
2057 |
|
|
# Moskaleva & Lin 2000 |
2058 |
|
|
# Knyazev & Slagle 2002 |
2059 |
|
|
CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 175.80 } |
2060 |
|
|
|
2061 |
|
|
# Melius, Colvin, Marinov, Pitz, & Senkan 1996 |
2062 |
|
|
# Sharma & Green 2009 - Rate fitted at P=1bar |
2063 |
|
|
# PRODUCTS TO BE CHECKED - Should be benzene? |
2064 |
|
|
CP17 : C5H5 + CH3 -> C5H4CH2 + 2H { A = 4.91E+31 n = -4.85 E = 103.65 } |
2065 |
|
|
|
2066 |
|
|
# Murakami et al. 2003 - Total rate |
2067 |
|
|
# Kislov & Mebel - Branching ratio |
2068 |
|
|
CP18 : C5H5 + C5H5 -> A2-C10H8 + 2H { A = 6.39E+29 n = -4.03 E = 147.30 } |
2069 |
|
|
|
2070 |
|
|
# Robinson & Lindstedt 2011 |
2071 |
|
|
# estimated |
2072 |
|
|
CP19f: C5H5 + C5H5 -> C9H7 + CH3 { A = 2.50E+12 n = .00 E = 40.00 } |
2073 |
|
|
|
2074 |
|
|
# Kislov & Mebel 2008 - Full entrance rate |
2075 |
|
|
CP20 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 } |
2076 |
|
|
|
2077 |
|
|
# Robinson & Lindstedt 2011 |
2078 |
|
|
CP21f: C5H5 + O -> N-C4H5 + CO { A = 1.27E+14 n = 0.26 E = 16.50 } |
2079 |
|
|
CP22f: C5H5 + OH -> C4H6 + CO { A = 8.53E+13 n = 0.25 E = 18.20 } |
2080 |
|
|
CP23f: C5H5 + OH -> C5H5O + H { A = 1.11E+05 n = 1.90 E = 138.60 } |
2081 |
|
|
CP24f: C5H5 + O2 -> C5H4O + OH { A = 9.11E+15 n = -2.21 E = 10.20 } |
2082 |
|
|
CP25f: C5H5 + O2 -> C5H5O + O { A = 4.37E+03 n = 2.40 E = 211.50 } |
2083 |
|
|
CP26f: C5H5 + HO2 -> C5H5O + OH { A = 6.86E+13 n = 0.25 E = 21.30 } |
2084 |
|
|
|
2085 |
|
|
|
2086 |
|
|
# Cyclopentadienoxy radical |
2087 |
|
|
# ------------------------- |
2088 |
|
|
|
2089 |
|
|
# Robinson & Lindstedt 2011 |
2090 |
|
|
CP27 : C5H5O -> C5H4O + H { A = 8.18E+16 n = -2.32 E = 36.50 } |
2091 |
|
|
CP28 : C5H5O -> N-C4H5 + CO { A = 2.15E+64 n =-15.14 E = 278.00 } |
2092 |
|
|
|
2093 |
|
|
# 1/3 rate from CH3O |
2094 |
|
|
CP29f: C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 } |
2095 |
|
|
CP30f: C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 } |
2096 |
|
|
CP31f: C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 } |
2097 |
|
|
CP32f: C5H5O + O2 -> C5H4O + HO2 { A = 7.22E+09 n = .00 E = 7.32 } |
2098 |
|
|
|
2099 |
|
|
|
2100 |
|
|
# Cyclopentadienone |
2101 |
|
|
# ----------------- |
2102 |
|
|
|
2103 |
|
|
# Wang & Brezinsky 1998 |
2104 |
|
|
# Ristori et al. 2001 |
2105 |
|
|
# (products guessed) |
2106 |
|
|
CP33 : C5H4O -> 2 C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 } |
2107 |
|
|
CP34 : C5H4O -> C4H4 + CO { A = 5.00E+11 n = .00 E = 221.80 } |
2108 |
|
|
|
2109 |
|
|
# From C2H4+R, C3H6+H |
2110 |
|
|
# (products guessed) |
2111 |
|
|
CP35 : C5H4O + H -> C2H3 + C2H2 + CO { A = 2.67E+12 n = 0.47 E = 22.72 } |
2112 |
|
|
CP36 : C5H4O + O -> C3H3 + HCO + CO { A = 1.02E+08 n = 1.66 E = 2.75 } |
2113 |
|
|
|
2114 |
|
|
|
2115 |
|
|
|
2116 |
|
|
#==========================================================================# |
2117 |
|
|
# # |
2118 |
|
|
# "Detailed kinetic modeling of benzene and toluene oxidation # |
2119 |
|
|
# at high temperatures" # |
2120 |
|
|
# Zoran M. Djurisic - Master's Thesis # |
2121 |
|
|
# http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ # |
2122 |
|
|
# # |
2123 |
|
|
#==========================================================================# |
2124 |
|
|
|
2125 |
|
|
|
2126 |
|
|
# Benzene |
2127 |
|
|
# ------- |
2128 |
|
|
|
2129 |
|
|
# Miller & Klippenstein 2003 (1bar) |
2130 |
|
|
# Updated to include HPL from Harding et al. 2005 |
2131 |
|
|
BN00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 } |
2132 |
|
|
|
2133 |
|
|
# Mebel & Lin 1997 |
2134 |
|
|
BN01f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 } |
2135 |
|
|
|
2136 |
|
|
# Lindsted & Skevis 1994 |
2137 |
|
|
BN02f: A1-C6H6 + O -> A1--C6H5 + OH { A = 2.00E+13 n = .00 E = 61.50 } |
2138 |
|
|
|
2139 |
|
|
# Seta, Nakajima & Miyoshi 2006 |
2140 |
|
|
BN03f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 } |
2141 |
|
|
BN04f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 } |
2142 |
|
|
|
2143 |
|
|
# From C2H4 + O2 (x1.5) |
2144 |
|
|
# Hua, Ruscic, Wang 2005 |
2145 |
|
|
# Backward ~ 2e12 |
2146 |
|
|
BN05f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 } |
2147 |
|
|
|
2148 |
|
|
# Taatjes, Wang, et al. 2010 |
2149 |
|
|
# Refitted |
2150 |
|
|
BN06f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 } |
2151 |
|
|
BN07f: A1-C6H6 + O -> A1OH-C6H6O { A = 1.53E+10 n = 0.92 E = 13.79 } |
2152 |
|
|
BN08f: A1-C6H6 + O -> C5H6 + CO { A = 1.53E+17 n = -0.89 E = 64.89 } |
2153 |
|
|
|
2154 |
|
|
|
2155 |
|
|
# Phenyl radical |
2156 |
|
|
# -------------- |
2157 |
|
|
|
2158 |
|
|
# Wang et al. 2000 |
2159 |
|
|
BN09f: A1--C6H5 + M9 -> O-C6H4 + H + M9 { A = 1.00E+84 n =-18.87 E = 376.98 |
2160 |
|
|
Ai= 4.30E+12 ni= 0.62 Ei= 323.43 |
2161 |
|
|
fcA = 0.098 fctA = 696 |
2162 |
|
|
fcb = 0.902 fctb = 358 |
2163 |
|
|
fcc = 1.0 fctc = 3856 } |
2164 |
|
|
|
2165 |
|
|
# da Silva, Chen & Bozzelli 2007 |
2166 |
|
|
# From 3/4-methylphenyl + O2 |
2167 |
|
|
BN10f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 } |
2168 |
|
|
|
2169 |
|
|
# Frank, Herzler, Just & Wahl 1994 |
2170 |
|
|
BN11f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 } |
2171 |
|
|
BN12f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 } |
2172 |
|
|
|
2173 |
|
|
BN13f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 } |
2174 |
|
|
BN14f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 } |
2175 |
|
|
|
2176 |
|
|
# Tokmakov & Lin 1999/2002 |
2177 |
|
|
BN15f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 } |
2178 |
|
|
|
2179 |
|
|
|
2180 |
|
|
# Phenol |
2181 |
|
|
# ------ |
2182 |
|
|
|
2183 |
|
|
# Xu & Lin 2006 |
2184 |
|
|
# Rates for 1 atm |
2185 |
|
|
# Formation of CO x0.765 to better match Horn & Roy 1989 |
2186 |
|
|
BN16f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 } |
2187 |
|
|
BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
2188 |
|
|
|
2189 |
|
|
# From CH3OH+R |
2190 |
gblanqu |
2.3 |
BN18f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 } |
2191 |
|
|
BN19f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 } |
2192 |
|
|
BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 } |
2193 |
gblanqu |
2.0 |
|
2194 |
|
|
# Brezinsky et al. 1998 |
2195 |
|
|
#N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 } |
2196 |
|
|
|
2197 |
|
|
|
2198 |
|
|
# Phenoxy radical |
2199 |
|
|
# 2-B1 state for O=C6H5 |
2200 |
|
|
# --------------------- |
2201 |
|
|
|
2202 |
|
|
# Murakami et al. 2003 |
2203 |
|
|
BN22f: A1O-C6H5O -> C5H5 + CO { A = 2.90E+10 n = .00 E = 152.40 } |
2204 |
|
|
|
2205 |
|
|
# From C2H5 + O (x2) |
2206 |
|
|
BN23f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 } |
2207 |
|
|
|
2208 |
|
|
# From A-C3H5 + O2 - Total rate (x3/2) |
2209 |
|
|
BN24f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 } |
2210 |
|
|
|
2211 |
|
|
|
2212 |
|
|
# p-Benzoquinone |
2213 |
|
|
# Thermoprop & Reactions for para |
2214 |
|
|
# ------------------------------- |
2215 |
|
|
|
2216 |
|
|
BN25 : OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 } |
2217 |
|
|
|
2218 |
|
|
BN26 : OC6H4O + H -> C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 } |
2219 |
|
|
BN27 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 } |
2220 |
|
|
|
2221 |
|
|
|
2222 |
|
|
# Benzyne |
2223 |
|
|
# ------- |
2224 |
|
|
|
2225 |
|
|
# Wang, Laskin, Moriarty, Frenklach 2000 |
2226 |
|
|
BN28 : O-C6H4 -> C4H2 + C2H2 { A = 1.20E+18 n = -0.34 E = 367.48 } |
2227 |
|
|
|
2228 |
|
|
# Wang & Frenklach 1997 |
2229 |
|
|
BN29f: N-C4H3 + C2H2 -> O-C6H4 + H { A = 6.90E+46 n =-10.01 E = 125.94 } |
2230 |
|
|
|
2231 |
|
|
BN30 : O-C6H4 + OH -> C5H5 + CO { A = 1.00E+13 n = .00 E = .00 } |
2232 |
|
|
|
2233 |
|
|
|
2234 |
|
|
|
2235 |
|
|
#==========================================================================# |
2236 |
|
|
# # |
2237 |
|
|
# Toluene chemistry # |
2238 |
|
|
# # |
2239 |
|
|
# Oehlschlaeger, Davidson & Hanson, Comb. Flame, 2006, 147, 195-208 # |
2240 |
|
|
# # |
2241 |
|
|
#==========================================================================# |
2242 |
|
|
|
2243 |
|
|
|
2244 |
|
|
# Toluene / Benzyl decomposition |
2245 |
|
|
# ------------------------------ |
2246 |
|
|
|
2247 |
|
|
# Tokmakov et al. 2001 (x1.2 to match exp.) |
2248 |
|
|
# Sheen, Rosado-Reyes, Tsang 2013 (within 2%) |
2249 |
|
|
T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 } |
2250 |
|
|
|
2251 |
|
|
# Klippenstein et al. 2007 |
2252 |
|
|
# Almost indep or pressure => HPL |
2253 |
|
|
T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 } |
2254 |
|
|
T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 } |
2255 |
|
|
# P=1bar - 1000K-2500K |
2256 |
|
|
T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } |
2257 |
|
|
|
2258 |
|
|
# Assumed products. Other choices: C7H6 + H, c-C7H7 |
2259 |
|
|
# Rate from Oehlschlaeger et al. 2006 (1.5 atm) |
2260 |
|
|
T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } |
2261 |
|
|
|
2262 |
|
|
|
2263 |
|
|
# Toluene |
2264 |
|
|
# ------- |
2265 |
|
|
|
2266 |
|
|
# Oehlschlaeger et al. 2006 (1.5 atm) |
2267 |
|
|
T06f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } |
2268 |
|
|
|
2269 |
|
|
# From C3H8+O (x0.5) |
2270 |
|
|
T07f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 9.50E+04 n = 2.68 E = 15.55 } |
2271 |
|
|
|
2272 |
|
|
# From A1+O (x5/6) |
2273 |
|
|
T08f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 } |
2274 |
|
|
T09f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.28E+10 n = 0.92 E = 13.79 } |
2275 |
|
|
|
2276 |
|
|
# Seta, Nakajima & Miyoshi 2006 |
2277 |
|
|
# Better match with Vasudevan, Davidson & Hanson 2005 |
2278 |
|
|
T10f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } |
2279 |
|
|
T11f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 } |
2280 |
|
|
T12f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 } |
2281 |
|
|
|
2282 |
|
|
# Oehlschlaeger et al. 2006 (1.5 atm) |
2283 |
|
|
T13f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 } |
2284 |
|
|
|
2285 |
|
|
# Baulch et al. 2005 |
2286 |
|
|
T14f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 } |
2287 |
|
|
|
2288 |
|
|
# From C3H8+CH3 (x0.5) |
2289 |
|
|
T15f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 } |
2290 |
|
|
|
2291 |
|
|
# Heckmann, Hippler & Troe 1996 |
2292 |
|
|
T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 } |
2293 |
|
|
|
2294 |
|
|
|
2295 |
|
|
# Benzyl radical |
2296 |
|
|
# -------------- |
2297 |
|
|
|
2298 |
|
|
# da Silva & Bozzelli 2012 - P=1atm |
2299 |
|
|
T17f: A1CH2-C7H7 + O -> A1-C6H6 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 } |
2300 |
|
|
T18f: A1CH2-C7H7 + O -> A1CHO-C7H6O + H { A = 2.75E+13 n = 0.07 E = 3.06 } |
2301 |
|
|
|
2302 |
|
|
# Murakami et al. 2007 - HPL |
2303 |
|
|
# Canneaux et al. 2008 - Benzylperoxy isomerization |
2304 |
|
|
# Benzylperoxy in Steady State |
2305 |
|
|
T19f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 } |
2306 |
|
|
|
2307 |
|
|
# da Silva & Bozzelli 2008 |
2308 |
|
|
T21f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
2309 |
|
|
|
2310 |
|
|
# From A-C3H5 |
2311 |
|
|
T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 } |
2312 |
|
|
|
2313 |
|
|
|
2314 |
|
|
# Alcoxy Benzyl |
2315 |
|
|
# ------------- |
2316 |
|
|
|
2317 |
gblanqu |
2.3 |
# da Silva & Bozzelli 2009 - P=1atm |
2318 |
|
|
T23f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 } |
2319 |
|
|
T24f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 } |
2320 |
|
|
T25f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 } |
2321 |
gblanqu |
2.0 |
|
2322 |
gblanqu |
2.3 |
# Choi, Xia, Park, Lin 2000 - written as reverse |
2323 |
|
|
T26f: A1CHO-C7H6O + H -> A1--C6H5 + CH2O { A = 7.38E+13 n = -0.10 E = 50.49 } |
2324 |
gblanqu |
2.0 |
|
2325 |
|
|
# From CH3O (x2/3) |
2326 |
|
|
T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 } |
2327 |
|
|
T28f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 } |
2328 |
|
|
T29f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 } |
2329 |
|
|
T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 4.11E+10 n = .00 E = 7.32 } |
2330 |
|
|
|
2331 |
|
|
|
2332 |
|
|
# Benzaldehyde |
2333 |
|
|
# ------------ |
2334 |
|
|
|
2335 |
gblanqu |
2.2 |
# From CH3CHO |
2336 |
gblanqu |
2.0 |
# Grela & Colussi 1986 - Loss of H then loss of CO |
2337 |
gblanqu |
2.2 |
T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 } |
2338 |
gblanqu |
2.0 |
|
2339 |
|
|
# From CH3CHO |
2340 |
gblanqu |
2.2 |
T32 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
2341 |
|
|
T33 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
2342 |
|
|
T34 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
2343 |
|
|
T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2344 |
gblanqu |
2.0 |
|
2345 |
|
|
|
2346 |
|
|
# Cresol |
2347 |
|
|
# All isomers lumped into meta |
2348 |
|
|
# ---------------------------- |
2349 |
|
|
|
2350 |
|
|
# From A1OH/A1O |
2351 |
|
|
T36f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
2352 |
gblanqu |
2.3 |
T37f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 } |
2353 |
gblanqu |
2.0 |
T38f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 } |
2354 |
gblanqu |
2.3 |
T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 } |
2355 |
|
|
T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 } |
2356 |
gblanqu |
2.0 |
|
2357 |
|
|
T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 } |
2358 |
|
|
|
2359 |
|
|
|
2360 |
|
|
# Methyl-phenyl |
2361 |
|
|
# All isomers lumped into meta |
2362 |
|
|
# ---------------------------- |
2363 |
|
|
|
2364 |
|
|
# From A1 (x0.65) |
2365 |
|
|
# From symmetry should be x5/6 |
2366 |
|
|
# Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65 |
2367 |
|
|
T42f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 } |
2368 |
|
|
T43f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 } |
2369 |
|
|
T44f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 1.60E+13 n = .00 E = 61.50 } |
2370 |
|
|
T45f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 } |
2371 |
|
|
T46f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 } |
2372 |
|
|
|
2373 |
|
|
# From A1- |
2374 |
|
|
T47f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 } |
2375 |
|
|
T48f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 } |
2376 |
|
|
T49f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 } |
2377 |
|
|
|
2378 |
|
|
# da Silva, Chen & Bozzelli 2007 |
2379 |
|
|
# Assumed products for methyloxepinoxy decomposition |
2380 |
|
|
T50f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } |
2381 |
|
|
T51 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 } |
2382 |
|
|
T52 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + 2CO { A = 2.55E+13 n = -0.44 E = -6.90 } |
2383 |
|
|
|
2384 |
|
|
|
2385 |
|
|
|
2386 |
|
|
#===============================================================================# |
2387 |
|
|
# # |
2388 |
|
|
# Styrene Chemistry # |
2389 |
|
|
# Adapted from C2H4 chemistry # |
2390 |
|
|
# Additional rates from Kislov & Mebel 2005 # |
2391 |
|
|
# # |
2392 |
|
|
#===============================================================================# |
2393 |
|
|
|
2394 |
|
|
|
2395 |
|
|
# Styrene |
2396 |
|
|
# ------- |
2397 |
|
|
|
2398 |
|
|
# Greda et al. 1992 |
2399 |
|
|
ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 } |
2400 |
|
|
|
2401 |
|
|
# Wang & Frenklach 1997 - estimated HPL |
2402 |
|
|
ST02f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 } |
2403 |
|
|
|
2404 |
|
|
# Tokmakov & Lin 2004 |
2405 |
|
|
ST03f: A1--C6H5 + C2H4 -> A1C2H3-C8H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 } |
2406 |
|
|
ST04f: A1C2H3-C8H8 + H -> A1-C6H6 + C2H3 { A = 5.62E+24 n = -3.00 E = 82.97 } |
2407 |
|
|
|
2408 |
|
|
# From A1CH3 |
2409 |
|
|
ST05f: A1C2H3-C8H8 + OH -> A1OH-C6H6O + C2H3 { A = 7.83E+02 n = 2.88 E = 13.48 } |
2410 |
|
|
|
2411 |
|
|
# From C2H4 (x0.5) |
2412 |
|
|
ST06f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 } |
2413 |
|
|
ST07f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 } |
2414 |
|
|
ST08f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 1.12E+04 n = 2.75 E = 9.27 } |
2415 |
|
|
|
2416 |
|
|
# From A1 (x1/3) |
2417 |
|
|
ST09f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 } |
2418 |
|
|
ST10f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 } |
2419 |
|
|
ST11f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
2420 |
|
|
|
2421 |
|
|
# From C2H4 (x0.5) |
2422 |
|
|
# Half for each carbon atoms |
2423 |
|
|
ST12f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 } |
2424 |
|
|
ST13f: A1C2H3-C8H8 + O -> A1CHO-C7H6O + T-CH2 { A = 3.58E+04 n = 2.47 E = 3.89 } |
2425 |
|
|
|
2426 |
|
|
|
2427 |
|
|
# Styryl radical |
2428 |
|
|
# -------------- |
2429 |
|
|
|
2430 |
|
|
# Tolkmakov & Lin 2003 |
2431 |
|
|
ST16f: A1--C6H5 + C2H2 -> A1C2H-C8H6 + H { A = 2.66E+32 n = -5.30 E = 99.52 } |
2432 |
|
|
ST17f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 4.80E+44 n = -9.90 E = 73.75 } |
2433 |
|
|
|
2434 |
|
|
# Kislov & Mebel 2005 - HPL |
2435 |
|
|
ST18f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.55 E = 115.34 } |
2436 |
|
|
|
2437 |
|
|
# From N-C4H5 |
2438 |
|
|
ST19f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 1.81E+54 n =-12.69 E = 215.02 } |
2439 |
|
|
ST20f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 1.50E+13 n = .00 E = .00 } |
2440 |
|
|
ST21f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 } |
2441 |
|
|
ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
2442 |
|
|
|
2443 |
|
|
# From C2H3 + O |
2444 |
|
|
ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
2445 |
|
|
|
2446 |
|
|
# From C2H3 + O2 |
2447 |
gblanqu |
2.2 |
ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 } |
2448 |
|
|
ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 } |
2449 |
|
|
ST26 : A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 } |
2450 |
gblanqu |
2.0 |
|
2451 |
|
|
|
2452 |
|
|
# Ethynylbenzene |
2453 |
|
|
# -------------- |
2454 |
|
|
|
2455 |
|
|
# Goulay & Leone 2006 |
2456 |
|
|
# Woon, Park & Jin-Young 2009 |
2457 |
gblanqu |
2.2 |
ST27f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 } |
2458 |
gblanqu |
2.0 |
|
2459 |
|
|
# From A1 (x1/3) |
2460 |
gblanqu |
2.2 |
ST28f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 } |
2461 |
|
|
ST29f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 } |
2462 |
|
|
ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
2463 |
gblanqu |
2.0 |
|
2464 |
|
|
# From C2H2 |
2465 |
gblanqu |
2.2 |
ST31f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 } |
2466 |
gblanqu |
2.0 |
|
2467 |
gblanqu |
2.2 |
ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 } |
2468 |
|
|
ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 } |
2469 |
gblanqu |
2.0 |
|
2470 |
|
|
|
2471 |
|
|
|
2472 |
|
|
#==========================================================================# |
2473 |
|
|
# # |
2474 |
|
|
# Ethyl-Benzene chemistry # |
2475 |
|
|
# # |
2476 |
|
|
# Adapted from C3H8 and Toluene/Benzene chemistry # |
2477 |
|
|
# # |
2478 |
|
|
#==========================================================================# |
2479 |
|
|
|
2480 |
|
|
|
2481 |
|
|
# Ethylbenzene |
2482 |
|
|
# ------------ |
2483 |
|
|
|
2484 |
|
|
# Estimated from C3H7+H - HPL |
2485 |
|
|
EB01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 } |
2486 |
|
|
|
2487 |
|
|
# Estimated from C2H5+CH3 - HPL |
2488 |
|
|
EB02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 } |
2489 |
|
|
EB03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 } |
2490 |
|
|
|
2491 |
|
|
# From A1CH3 |
2492 |
|
|
EB04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 } |
2493 |
|
|
EB05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 } |
2494 |
|
|
|
2495 |
|
|
# From C3H8 (x0.5) |
2496 |
|
|
EB06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.68E+07 n = 1.97 E = 34.31 } |
2497 |
|
|
EB07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 9.95E+04 n = 2.68 E = 15.55 } |
2498 |
|
|
EB08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 2.67E+03 n = 2.94 E = -1.75 } |
2499 |
|
|
EB09f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 } |
2500 |
|
|
EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 } |
2501 |
|
|
|
2502 |
|
|
|
2503 |
|
|
# N-Ethylbenzene radical |
2504 |
|
|
# ---------------------- |
2505 |
|
|
|
2506 |
|
|
# Tokmakov & Lin 2004 |
2507 |
|
|
# HPL for both decompositions |
2508 |
|
|
EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 } |
2509 |
|
|
EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 } |
2510 |
|
|
|
2511 |
gblanqu |
2.2 |
# From N-C3H7 |
2512 |
|
|
EB13f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
2513 |
|
|
|
2514 |
|
|
# From N-C3H7 |
2515 |
|
|
EB14f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 } |
2516 |
|
|
EB15f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 } |
2517 |
gblanqu |
2.0 |
EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } |
2518 |
|
|
|
2519 |
gblanqu |
2.2 |
# Altarawneh, Dlugogorski, Kennedy, Mackie 2013 |
2520 |
|
|
EB17f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.08E+13 n = .00 E = 75.66 } |
2521 |
gblanqu |
2.0 |
|
2522 |
|
|
# From NC7 |
2523 |
gblanqu |
2.2 |
EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n = .00 E = -4.18 } |
2524 |
gblanqu |
2.0 |
|
2525 |
|
|
|
2526 |
|
|
#=========================================================================# |
2527 |
|
|
# # |
2528 |
|
|
# Xylene Oxidation Chemistry # |
2529 |
|
|
# Adapted from Toluene Chemistry # |
2530 |
|
|
# # |
2531 |
|
|
#=========================================================================# |
2532 |
|
|
|
2533 |
|
|
|
2534 |
|
|
# Xylene |
2535 |
|
|
# ------ |
2536 |
|
|
|
2537 |
|
|
# From A1CH3 (x2) |
2538 |
|
|
XY01f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.12E+13 n = 0.68 E = 373.24 } |
2539 |
|
|
XY02f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 8.70E+22 n = -1.73 E = 436.01 } |
2540 |
|
|
|
2541 |
|
|
# From A1CH3+R (x2) |
2542 |
|
|
XY03f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 } |
2543 |
|
|
XY04f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 1.90E+05 n = 2.68 E = 15.55 } |
2544 |
|
|
XY05f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 } |
2545 |
|
|
XY06f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 } |
2546 |
|
|
XY07f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 } |
2547 |
|
|
XY08f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 } |
2548 |
|
|
|
2549 |
|
|
# From A1CH3+X (x2) |
2550 |
|
|
XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 } |
2551 |
|
|
XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 } |
2552 |
|
|
|
2553 |
|
|
# !!!! CAREFUL !!!! |
2554 |
|
|
# Path from Bounaceur et al. 2005 |
2555 |
|
|
# Rate from A1+O (x2/3) |
2556 |
|
|
XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2H { A = 1.82E+08 n = 1.55 E = 12.93 } |
2557 |
|
|
|
2558 |
|
|
|
2559 |
|
|
# Xylyl radical |
2560 |
|
|
# ------------- |
2561 |
|
|
|
2562 |
|
|
# Path from Bournaceur et al. 2005 |
2563 |
|
|
# Rate from A1CH2 |
2564 |
|
|
XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } |
2565 |
|
|
|
2566 |
|
|
XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } |
2567 |
|
|
|
2568 |
|
|
# From A1CH2+O |
2569 |
|
|
XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 } |
2570 |
|
|
XY15f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 } |
2571 |
|
|
|
2572 |
|
|
# From A1CH2+O2 |
2573 |
|
|
# Addition from Murakami et al. 2009 |
2574 |
|
|
# Peroxy isomerization from Canneaux et al. 2008 |
2575 |
|
|
XY16f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 } |
2576 |
|
|
|
2577 |
|
|
# From A1CH2+HO2 |
2578 |
|
|
# Assumed unique decomposition into A1CHO+H |
2579 |
|
|
XY19 : A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
2580 |
|
|
|
2581 |
|
|
# From A-C3H5 + C3H3 |
2582 |
|
|
XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 } |
2583 |
|
|
|
2584 |
|
|
|
2585 |
|
|
# Tolualdehyde |
2586 |
|
|
# ------------ |
2587 |
|
|
|
2588 |
gblanqu |
2.2 |
# From A1CH3 & CH3CHO decomposition |
2589 |
gblanqu |
2.0 |
XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.56E+13 n = 0.68 E = 373.24 } |
2590 |
|
|
XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 } |
2591 |
gblanqu |
2.2 |
XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 } |
2592 |
gblanqu |
2.0 |
|
2593 |
|
|
# From A1CH3+R |
2594 |
|
|
XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } |
2595 |
|
|
XY25f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 9.50E+04 n = 2.68 E = 15.55 } |
2596 |
|
|
XY26f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } |
2597 |
|
|
XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 } |
2598 |
|
|
|
2599 |
gblanqu |
2.2 |
# From CH3CHO+R |
2600 |
|
|
XY28 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
2601 |
|
|
XY29 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
2602 |
|
|
XY30 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
2603 |
|
|
XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2604 |
gblanqu |
2.0 |
|
2605 |
|
|
|
2606 |
|
|
# Tolualdehyde radical |
2607 |
|
|
# -------------------- |
2608 |
|
|
|
2609 |
|
|
# From A1CH2+O |
2610 |
|
|
XY32f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 2.75E+13 n = 0.07 E = 3.06 } |
2611 |
|
|
XY33f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 6.98E+12 n = 0.33 E = 2.87 } |
2612 |
|
|
|
2613 |
|
|
# From A1CH2+HO2 |
2614 |
|
|
# Assumed unique decomposition into A1CHO+H |
2615 |
|
|
XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
2616 |
|
|
|
2617 |
|
|
|
2618 |
|
|
# Phthalaldehyde |
2619 |
|
|
# -------------- |
2620 |
|
|
|
2621 |
gblanqu |
2.2 |
# From CH3CHO decomposition (x2) |
2622 |
|
|
XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 5.44E+22 n = -1.74 E = 361.33 } |
2623 |
gblanqu |
2.0 |
|
2624 |
gblanqu |
2.2 |
# From CH3CHO+R (x2) |
2625 |
|
|
XY35 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 2.62E+05 n = 2.58 E = 5.10 } |
2626 |
|
|
XY36 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 3.90E+13 n = .00 E = 14.81 } |
2627 |
|
|
XY37 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 1.94E+06 n = 2.11 E = -7.06 } |
2628 |
|
|
XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 3.10E+00 n = 3.70 E = 19.10 } |
2629 |
gblanqu |
2.0 |
|
2630 |
|
|
|
2631 |
|
|
|
2632 |
|
|
#==========================================================================# |
2633 |
|
|
# # |
2634 |
|
|
# Indene chemistry # |
2635 |
|
|
# Adapted from Cyclopentadiene # |
2636 |
|
|
# # |
2637 |
|
|
#==========================================================================# |
2638 |
|
|
|
2639 |
|
|
|
2640 |
|
|
# Indene |
2641 |
|
|
# ------ |
2642 |
|
|
|
2643 |
|
|
# Kislov & Mebel 2007 |
2644 |
|
|
# Rate estimated |
2645 |
|
|
I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 } |
2646 |
|
|
|
2647 |
|
|
# Kislov & Mebel 2007 |
2648 |
|
|
I01f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 } |
2649 |
|
|
|
2650 |
|
|
I02f: C9H8 -> C9H7 + H { A = 3.24E+49 n =-10.01 E = 423.40 } |
2651 |
|
|
I03f: C9H8 + H -> C9H7 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 } |
2652 |
|
|
|
2653 |
|
|
I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 } |
2654 |
|
|
I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 } |
2655 |
|
|
I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 } |
2656 |
|
|
I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 } |
2657 |
|
|
I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 } |
2658 |
|
|
|
2659 |
|
|
# From C2H4 + O |
2660 |
|
|
#I10 : C9H8 + O -> O-C6H4 + C2H3 + CO + H { A = 1.02E+08 n = 1.66 E = 2.75 } |
2661 |
|
|
|
2662 |
|
|
|
2663 |
|
|
# Indenyl radical |
2664 |
|
|
# 2/5 of the rate for C5H5 |
2665 |
|
|
# ------------------------ |
2666 |
|
|
|
2667 |
|
|
I12 : C9H7 + C5H5 -> A3-C14H10 + 2H { A = 2.56E+29 n = -4.03 E = 147.30 } |
2668 |
|
|
I13 : C9H7 + CH3 -> A2-C10H8 + 2H { A = 1.96E+31 n = -4.85 E = 103.65 } |
2669 |
|
|
|
2670 |
|
|
# TEST - GB |
2671 |
|
|
#I14 : C9H7 -> C5H5 + C4H2 { A = 1.00E+10 n= .00 E = 250.00 } |
2672 |
|
|
|
2673 |
|
|
I15 : C9H7 + O -> A1C2H2-C8H7 + CO { A = 5.08E+13 n = 0.26 E = 16.50 } |
2674 |
|
|
I16 : C9H7 + OH -> A1C2H3-C8H8 + CO { A = 3.41E+13 n = 0.25 E = 18.20 } |
2675 |
|
|
I17 : C9H7 + OH -> C9H6O + 2H { A = 4.44E+04 n = 1.90 E = 138.60 } |
2676 |
|
|
I18 : C9H7 + O2 -> C9H6O + OH { A = 3.64E+15 n = -2.21 E = 10.20 } |
2677 |
|
|
I19 : C9H7 + O2 -> C9H6O + O + H { A = 1.75E+03 n = 2.40 E = 211.50 } |
2678 |
|
|
I20 : C9H7 + HO2 -> C9H6O + OH + H { A = 2.74E+13 n = 0.25 E = 21.30 } |
2679 |
|
|
|
2680 |
|
|
# From A-C3H5 + C3H3 |
2681 |
|
|
I21 : C9H7 + C3H3 -> A2R5-C12H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 } |
2682 |
|
|
|
2683 |
|
|
|
2684 |
|
|
# Indenone |
2685 |
|
|
# -------- |
2686 |
|
|
|
2687 |
|
|
I22 : C9H6O -> O-C6H4 + C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 } |
2688 |
|
|
|
2689 |
|
|
I23 : C9H6O + H -> A1C2H2-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 } |
2690 |
|
|
I24 : C9H6O + O -> O-C6H4 + CH2CO + CO { A = 1.02E+08 n = 1.66 E = 2.75 } |
2691 |
|
|
|
2692 |
|
|
|
2693 |
|
|
|
2694 |
|
|
#==========================================================================# |
2695 |
|
|
# # |
2696 |
|
|
# Napthalene Oxidation Chemistry # |
2697 |
|
|
# Adapted from Benzene # |
2698 |
|
|
# # |
2699 |
|
|
#==========================================================================# |
2700 |
|
|
|
2701 |
|
|
# Naphthalene |
2702 |
|
|
# 5/3 of the rate for A1 |
2703 |
|
|
# ---------------------- |
2704 |
|
|
|
2705 |
|
|
NP01f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } |
2706 |
|
|
NP02f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } |
2707 |
|
|
NP03f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 } |
2708 |
|
|
|
2709 |
|
|
NP04f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } |
2710 |
|
|
NP05f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } |
2711 |
|
|
NP06f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 } |
2712 |
|
|
|
2713 |
|
|
NP07f: A2-C10H8 + O -> A2O-C10H7O + H { A = 3.32E+07 n = 1.80 E = 16.63 } |
2714 |
|
|
NP08f: A2-C10H8 + O -> A2OH-C10H8O { A = 2.55E+10 n = 0.92 E = 13.79 } |
2715 |
|
|
NP09f: A2-C10H8 + O -> C9H8 + CO { A = 2.55E+17 n = -0.89 E = 64.89 } |
2716 |
|
|
|
2717 |
|
|
NP10f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 } |
2718 |
|
|
|
2719 |
|
|
|
2720 |
|
|
# Naphthyl radical |
2721 |
|
|
# Full rate for A1- |
2722 |
|
|
# ----------------- |
2723 |
|
|
|
2724 |
|
|
# Park, Nguyen, Xu, Lin 2009 |
2725 |
|
|
NP11f: A2--C10H7 -> A2*-C10H7 { A = 1.51E+07 n = .00 E = 184.85 } |
2726 |
|
|
|
2727 |
|
|
NP12f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } |
2728 |
|
|
NP13f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } |
2729 |
|
|
|
2730 |
|
|
NP14 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 } |
2731 |
|
|
NP15 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 } |
2732 |
|
|
|
2733 |
|
|
NP16f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 } |
2734 |
|
|
NP17f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 } |
2735 |
|
|
|
2736 |
|
|
NP18f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 } |
2737 |
|
|
NP19f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 } |
2738 |
|
|
|
2739 |
|
|
|
2740 |
|
|
# Naphthol |
2741 |
|
|
# Full rate for A1OH |
2742 |
|
|
# ------------------ |
2743 |
|
|
|
2744 |
|
|
NP20f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 } |
2745 |
|
|
NP21f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
2746 |
|
|
|
2747 |
|
|
NP22f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 } |
2748 |
|
|
NP23f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 } |
2749 |
|
|
NP24f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 } |
2750 |
|
|
|
2751 |
|
|
|
2752 |
|
|
# Naphthoxy radical |
2753 |
|
|
# Full rate for A1O |
2754 |
|
|
# ----------------- |
2755 |
|
|
|
2756 |
|
|
NP25f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 } |
2757 |
|
|
NP26 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 } |
2758 |
|
|
NP27 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 } |
2759 |
|
|
|
2760 |
|
|
|
2761 |
|
|
|
2762 |
|
|
#=========================================================================# |
2763 |
|
|
# # |
2764 |
|
|
# alpha-MethylNaphthalene chemistry # |
2765 |
|
|
# Adapted from Toluene chemistry # |
2766 |
|
|
# # |
2767 |
|
|
#=========================================================================# |
2768 |
|
|
|
2769 |
|
|
|
2770 |
|
|
# MethylNaphthalene |
2771 |
|
|
# ----------------- |
2772 |
|
|
|
2773 |
|
|
MN01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 } |
2774 |
|
|
MN02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 } |
2775 |
|
|
|
2776 |
|
|
# Collision Limit at 298K |
2777 |
|
|
MN03f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 } |
2778 |
|
|
MN04f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 } |
2779 |
|
|
|
2780 |
|
|
MN05f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } |
2781 |
|
|
MN06f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } |
2782 |
|
|
|
2783 |
|
|
MN07f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } |
2784 |
|
|
MN08f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 } |
2785 |
|
|
MN09f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } |
2786 |
|
|
MN10f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 } |
2787 |
|
|
MN11f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 } |
2788 |
|
|
MN12f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 } |
2789 |
|
|
|
2790 |
|
|
MN13 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 } |
2791 |
|
|
MN14 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 } |
2792 |
|
|
|
2793 |
|
|
|
2794 |
|
|
# Methylene-Naphthyl |
2795 |
|
|
# ------------------ |
2796 |
|
|
|
2797 |
|
|
MN15f: A2CH2-C11H9 + O -> A2-C10H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 } |
2798 |
|
|
MN16f: A2CH2-C11H9 + O -> A2CHO-C11H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 } |
2799 |
|
|
MN17f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 } |
2800 |
|
|
MN18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
2801 |
|
|
|
2802 |
|
|
MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 } |
2803 |
|
|
|
2804 |
|
|
|
2805 |
|
|
# Methoxy-Naphthyl |
2806 |
|
|
# ---------------- |
2807 |
|
|
|
2808 |
gblanqu |
2.3 |
MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 5.26E+28 n = -5.08 E = 93.09 } |
2809 |
gblanqu |
2.0 |
MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 } |
2810 |
|
|
|
2811 |
|
|
MN22f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 } |
2812 |
|
|
MN23f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 } |
2813 |
|
|
MN24f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 } |
2814 |
|
|
MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 4.11E+10 n = .00 E = 7.32 } |
2815 |
|
|
|
2816 |
|
|
|
2817 |
|
|
# Naphthaldehyde |
2818 |
|
|
# -------------- |
2819 |
|
|
|
2820 |
gblanqu |
2.2 |
MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 } |
2821 |
gblanqu |
2.0 |
|
2822 |
gblanqu |
2.2 |
MN27 : A2CHO-C11H8O + H -> A2--C10H7 + CO +H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
2823 |
|
|
MN28 : A2CHO-C11H8O + O -> A2--C10H7 + CO +OH { A = 1.95E+13 n = .00 E = 14.81 } |
2824 |
|
|
MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
2825 |
|
|
MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2826 |
gblanqu |
2.0 |
|
2827 |
|
|
|
2828 |
|
|
|
2829 |
|
|
#==========================================================================# |
2830 |
|
|
# # |
2831 |
|
|
# PAH chemistry # |
2832 |
|
|
# HACA Based Mechanism # |
2833 |
|
|
# # |
2834 |
|
|
#==========================================================================# |
2835 |
|
|
|
2836 |
|
|
# Fulvene |
2837 |
|
|
# ------- |
2838 |
|
|
|
2839 |
|
|
# Jasper & Hansen 2013 - 1atm |
2840 |
|
|
P01f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.14E+32 n = -4.88 E = 79.05 } |
2841 |
|
|
|
2842 |
|
|
# Senosiain & Miller 2007 (JPCA) |
2843 |
|
|
P02f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 } |
2844 |
|
|
P03f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 } |
2845 |
|
|
|
2846 |
|
|
# Miller & Klippenstein 2003 |
2847 |
|
|
P04f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 } |
2848 |
|
|
P05f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 } |
2849 |
|
|
|
2850 |
|
|
|
2851 |
|
|
# Benzene |
2852 |
|
|
# ------- |
2853 |
|
|
|
2854 |
|
|
# Wang & Frenklach 1997 |
2855 |
|
|
P06f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 } |
2856 |
|
|
|
2857 |
|
|
# Senosiain & Miller 2007 (JPCA) |
2858 |
|
|
P07f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 } |
2859 |
|
|
P08f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 } |
2860 |
|
|
|
2861 |
|
|
# Miller, Klippenstein, Georgievskii, Harding, Allen, Simmonett 2010 |
2862 |
|
|
P09 : A-C3H5 + C3H3 -> C5H4CH2 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 } |
2863 |
|
|
|
2864 |
|
|
# Georgievskii, Miller, & Klippenstein 2007 |
2865 |
|
|
# -> Total rate at 1bar |
2866 |
|
|
# Miller & Klippenstein 2003 |
2867 |
|
|
# -> Branching ratios |
2868 |
|
|
# -> 2-ethynyl-1,3-butadiene lumped into Fulvene |
2869 |
|
|
# Fitted rates valid for 800K-2000K - P=1bar |
2870 |
|
|
P10f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 } |
2871 |
|
|
P11f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 } |
2872 |
|
|
P12f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 } |
2873 |
|
|
|
2874 |
|
|
# Tokmakov & Lin 2004 |
2875 |
|
|
P13f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 } |
2876 |
|
|
|
2877 |
|
|
|
2878 |
|
|
# Naphthalene |
2879 |
|
|
# ----------- |
2880 |
|
|
|
2881 |
|
|
# From A1 (x1/3) |
2882 |
|
|
P14f: A1C2H-C8H6 + C2H -> A2--C10H7 { A = 6.67E+13 n = .00 E = .00 } |
2883 |
|
|
P15f: A1C2H3-C8H8 + C2H -> A2-C10H8 + H { A = 6.67E+13 n = .00 E = .00 } |
2884 |
|
|
|
2885 |
|
|
# Kislov & Mebel 2005 |
2886 |
|
|
P16f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 } |
2887 |
|
|
P17f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 2.62E+06 n = 2.00 E = 19.16 } |
2888 |
|
|
P18f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 } |
2889 |
|
|
|
2890 |
|
|
# From A1 (x1/3) |
2891 |
|
|
P19f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 4.50E+16 n = -1.15 E = 61.01 } |
2892 |
|
|
|
2893 |
|
|
# From A1- |
2894 |
|
|
P20f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 } |
2895 |
|
|
|
2896 |
|
|
# Aguilera-Iparraguirre & Klopper 2007 |
2897 |
|
|
# Total entrance channel rate |
2898 |
|
|
P21f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 } |
2899 |
|
|
|
2900 |
|
|
|
2901 |
|
|
# From A1 (x2/3) |
2902 |
|
|
P22f: A2-C10H8 + C2H -> A2C2HA-C12H8 + H { A = 1.67E+14 n = .00 E = .00 } |
2903 |
|
|
P23f: A2-C10H8 + C2H -> A2C2HB-C12H8 + H { A = 1.67E+14 n = .00 E = .00 } |
2904 |
|
|
|
2905 |
|
|
# Park, Nguyen, Xu, Lin 2009 |
2906 |
|
|
P24f: A2--C10H7 + C2H2 -> A2R5-C12H8 + H { A = 2.81E+07 n = 1.77 E = 9.37 } |
2907 |
|
|
P25f: A2*-C10H7 + C2H2 -> A2C2HB-C12H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
2908 |
|
|
|
2909 |
|
|
# From A1 (x2/3) |
2910 |
|
|
P26f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 } |
2911 |
|
|
P27f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 } |
2912 |
|
|
|
2913 |
|
|
# From A1- |
2914 |
|
|
P28f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } |
2915 |
|
|
P29f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } |
2916 |
|
|
|
2917 |
|
|
|
2918 |
|
|
# From A1C2H2 |
2919 |
|
|
P30f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 } |
2920 |
|
|
P31f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 } |
2921 |
|
|
P32f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 } |
2922 |
|
|
|
2923 |
|
|
P33f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 } |
2924 |
|
|
P34f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 } |
2925 |
|
|
P35f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 } |
2926 |
|
|
|
2927 |
|
|
# From A1 (x1/6) |
2928 |
|
|
P36f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } |
2929 |
|
|
P37f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 } |
2930 |
|
|
P38f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 } |
2931 |
|
|
|
2932 |
|
|
P39f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } |
2933 |
|
|
P40f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 } |
2934 |
|
|
P41f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 } |
2935 |
|
|
|
2936 |
|
|
|
2937 |
|
|
# Acenaphthalene |
2938 |
|
|
# -------------- |
2939 |
|
|
|
2940 |
|
|
# Kislov & Mebel 2005 |
2941 |
|
|
P42f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 } |
2942 |
|
|
|
2943 |
|
|
# Lifshitz, Tambura & Dubnikova 2007 |
2944 |
|
|
P43f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 } |
2945 |
|
|
|
2946 |
|
|
# From A1 (x2/3) |
2947 |
|
|
P44f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } |
2948 |
|
|
P45f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } |
2949 |
|
|
P46f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 } |
2950 |
|
|
|
2951 |
|
|
|
2952 |
|
|
# From A1 (x2/3) |
2953 |
|
|
P47f: A2R5-C12H8 + C2H -> A2R5C2H-C14H8 + H { A = 1.67E+14 n = .00 E = .00 } |
2954 |
|
|
|
2955 |
|
|
# From A2* |
2956 |
|
|
P48f: A2R5--C12H7 + C2H2 -> A2R5C2H-C14H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
2957 |
|
|
|
2958 |
|
|
# From A1 (x2/3) |
2959 |
|
|
P49f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 } |
2960 |
|
|
|
2961 |
|
|
# From A1- |
2962 |
|
|
P50f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } |
2963 |
|
|
|
2964 |
|
|
|
2965 |
|
|
# From A1C2H2 |
2966 |
|
|
P51f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 2.09E+38 n = -7.74 E = 196.19 } |
2967 |
|
|
P52f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 } |
2968 |
|
|
P53f: A2R5C2H2-C14H9 + OH-> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 } |
2969 |
|
|
|
2970 |
|
|
# From A1 (x1/6) |
2971 |
|
|
P54f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } |
2972 |
|
|
P55f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 } |
2973 |
|
|
P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 } |
2974 |
|
|
|
2975 |
|
|
|
2976 |
|
|
# Biphenyl |
2977 |
|
|
# -------- |
2978 |
|
|
|
2979 |
|
|
# Park, Burova,, Rodgers & Lin 1999 |
2980 |
|
|
# Fitted exp rate |
2981 |
|
|
P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 } |
2982 |
|
|
|
2983 |
|
|
# Tranter, Klippenstein, Harding, Giri, Yang, Keifer 2010 |
2984 |
|
|
P58f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 7.34E+20 n = -2.34 E = 17.26 } |
2985 |
|
|
P59f: A1--C6H5 + A1--C6H5 -> P2--C12H9 + H { A = 2.44E+13 n = 0.89 E = 180.66 } |
2986 |
|
|
|
2987 |
|
|
# From A1 (x2/3) |
2988 |
|
|
P60f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 } |
2989 |
|
|
P61f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } |
2990 |
|
|
P62f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 } |
2991 |
|
|
|
2992 |
|
|
|
2993 |
|
|
# Phenanthrene |
2994 |
|
|
# ------------ |
2995 |
|
|
|
2996 |
|
|
# From A1C2H3* |
2997 |
|
|
P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 } |
2998 |
|
|
|
2999 |
|
|
# From P2 (x1/3) |
3000 |
|
|
P64f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 } |
3001 |
|
|
# From P2 & P2- |
3002 |
|
|
P65f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 9.55E+11 n = .00 E = 9.07 } |
3003 |
|
|
P66f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 } |
3004 |
|
|
|
3005 |
|
|
|
3006 |
|
|
# From A1 (x1/6) |
3007 |
|
|
P67f: A2C2HA-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 } |
3008 |
|
|
P68f: A2C2HB-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 } |
3009 |
|
|
|
3010 |
|
|
# From A1C2H* |
3011 |
|
|
P69f: A2C2HA*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 } |
3012 |
|
|
P70f: A2C2HB*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 } |
3013 |
|
|
|
3014 |
|
|
# From A1C2H2 |
3015 |
|
|
P71f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 } |
3016 |
|
|
P72f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 } |
3017 |
|
|
|
3018 |
|
|
# From A1 (x1/6) |
3019 |
|
|
P73f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 } |
3020 |
|
|
P74f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 } |
3021 |
|
|
|
3022 |
|
|
# From A1- |
3023 |
|
|
P75f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 } |
3024 |
|
|
P76f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 } |
3025 |
|
|
|
3026 |
|
|
# From A1- |
3027 |
|
|
P77f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } |
3028 |
|
|
P78f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } |
3029 |
|
|
|
3030 |
|
|
|
3031 |
|
|
# From A1 (x1/3) |
3032 |
|
|
P79f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 } |
3033 |
|
|
P80f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 } |
3034 |
|
|
P81f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
3035 |
|
|
|
3036 |
|
|
# From A1 (x2/3) |
3037 |
|
|
P82f: A3-C14H10 -> A3--C14H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 } |
3038 |
|
|
P83f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } |
3039 |
|
|
P84f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.56E+04 n = 2.68 E = 3.07 } |
3040 |
|
|
|
3041 |
|
|
# Frenklach 2005 |
3042 |
|
|
P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 } |
3043 |
|
|
|
3044 |
|
|
|
3045 |
|
|
# Acephenanthrylene |
3046 |
|
|
# ----------------- |
3047 |
|
|
|
3048 |
|
|
# From A1C2H* |
3049 |
|
|
P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 } |
3050 |
|
|
|
3051 |
|
|
# From A1C2H2 |
3052 |
|
|
P87f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 } |
3053 |
|
|
|
3054 |
|
|
# From A2- |
3055 |
|
|
P88f: A3--C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 } |
3056 |
|
|
|
3057 |
|
|
# From A1- |
3058 |
|
|
P89f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } |
3059 |
|
|
|
3060 |
|
|
|
3061 |
|
|
# From A1 (x1/3) |
3062 |
|
|
P90f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 } |
3063 |
|
|
P91f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 } |
3064 |
|
|
P92f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
3065 |
|
|
|
3066 |
|
|
|
3067 |
|
|
# Pyrene |
3068 |
|
|
# ------ |
3069 |
|
|
|
3070 |
|
|
# From A2* |
3071 |
|
|
P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
3072 |
|
|
|
3073 |
|
|
# From A1 (x4/3) |
3074 |
|
|
P94f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 } |
3075 |
|
|
P95f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 8.03E+08 n = 1.80 E = 68.42 } |
3076 |
|
|
P96f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 3.12E+04 n = 2.68 E = 3.07 } |
3077 |
|
|
|
3078 |
|
|
|
3079 |
|
|
# Cyclopenta[cd]pyrene |
3080 |
|
|
# -------------------- |
3081 |
|
|
|
3082 |
|
|
# From A2-/A2* |
3083 |
|
|
P97f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 } |
3084 |
|
|
P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
3085 |
|
|
|
3086 |
|
|
|
3087 |
|
|
# Fluoranthene |
3088 |
|
|
# ------------ |
3089 |
|
|
|
3090 |
|
|
# From A1+A1- (x2/3 and x1) |
3091 |
|
|
P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n = .00 E = 9.07 } |
3092 |
|
|
P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n = .00 E = 9.07 } |
3093 |
|
|
|
3094 |
|
|
# From A1-+A1- |
3095 |
|
|
P101: A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + 2H { A = 1.39E+13 n = .00 E = 0.47 } |
3096 |
|
|
|
3097 |
|
|
|
3098 |
|
|
|
3099 |
|
|
#==========================================================================# |
3100 |
|
|
# # |
3101 |
|
|
# Higher PAH Oxidation Chemistry # |
3102 |
|
|
# Adapted from Benzene # |
3103 |
|
|
# # |
3104 |
|
|
#==========================================================================# |
3105 |
|
|
|
3106 |
|
|
# From A1-+O2 |
3107 |
|
|
OX01 : A3*-C14H9 + O2 -> A2C2H2B-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 } |
3108 |
|
|
OX02 : A3--C14H9 + O2 -> A2C2H2A-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 } |
3109 |
|
|
OX03 : A4--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 } |
3110 |
|
|
OX04 : A2R5--C12H7 + O2 -> A2--C10H7 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 } |
3111 |
|
|
OX05 : A3R5--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 } |
3112 |
|
|
|
3113 |
|
|
# From A1+OH |
3114 |
|
|
# Rescaled by number of active sites |
3115 |
|
|
OX06 : A3-C14H10 + OH -> A2C2HA-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 } |
3116 |
|
|
OX07 : A3-C14H10 + OH -> A2C2HB-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 } |
3117 |
|
|
OX08 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } |
3118 |
|
|
OX09 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 } |
3119 |
|
|
OX10 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } |
3120 |
|
|
OX11 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } |
3121 |
|
|
OX12 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } |
3122 |
|
|
|
3123 |
|
|
|
3124 |
|
|
|
3125 |
|
|
#================================================================# |
3126 |
|
|
# # |
3127 |
|
|
# Soot Formation # |
3128 |
|
|
# # |
3129 |
|
|
#================================================================# |
3130 |
|
|
|
3131 |
|
|
###### H-Abstraction ###### |
3132 |
|
|
|
3133 |
|
|
# Tokmakov & Lin 1999/2002 |
3134 |
|
|
# Rates indep of pressure |
3135 |
|
|
# 1/6 of forward and full backward |
3136 |
|
|
SOOT1f: Soot-CH + OH -> Soot-C + H2O { A = 6.72E+01 n = 3.33 E = 6.09 } |
3137 |
|
|
SOOT1b: Soot-C + H2O -> Soot-CH + OH { A = 6.44E-01 n = 3.79 E = 27.96 } |
3138 |
|
|
|
3139 |
|
|
# Mebel & Lin 1997 |
3140 |
|
|
# Rates indep of pressure |
3141 |
|
|
# 1/6 of forward and full backward |
3142 |
|
|
SOOT2f: Soot-CH + H -> Soot-C + H2 { A = 1.00E+08 n = 1.80 E = 68.42 } |
3143 |
|
|
SOOT2b: Soot-C + H2 -> Soot-CH + H { A = 8.68E+04 n = 2.36 E = 25.46 } |
3144 |
|
|
|
3145 |
|
|
# Harding, Georgievskii & Klippenstein 2005 |
3146 |
|
|
# High Pressure Limit |
3147 |
|
|
# 1/6 of forward and full backward |
3148 |
|
|
SOOT3f: Soot-CH -> Soot-C + H { A = 1.13E+16 n = -0.06 E = 476.05 } |
3149 |
|
|
SOOT3b: Soot-C + H -> Soot-CH { A = 4.17E+13 n = 0.15 E = .00 } |
3150 |
|
|
|
3151 |
|
|
|
3152 |
|
|
###### C2H2-Addition ###### |
3153 |
|
|
|
3154 |
|
|
# Tokmakov & Lin 2004 |
3155 |
|
|
# High pressure rates for A1- + C2H2 <=> A1C2H2 (x2) |
3156 |
|
|
SOOT4: Soot-C + C2H2 -> Soot-CH noCheck { A = 2.52E+09 n = 1.10 E = 17.13 } |
3157 |
|
|
|
3158 |
|
|
|
3159 |
|
|
###### Oxidation ###### |
3160 |
|
|
|
3161 |
|
|
# Assume first reaction step is the limiting step: |
3162 |
|
|
# Attack by O2 or OH |
3163 |
|
|
|
3164 |
|
|
# Kazakov, Wang & Frenklach 1995 |
3165 |
|
|
SOOT5: Soot-C + O2 -> Soot-C + 2CO noCheck { A = 2.20E+12 n = .00 E = 31.38 } |
3166 |
|
|
|
3167 |
|
|
# Sarofim 1981 |
3168 |
|
|
# Directly Coded in FlameMaster |
3169 |
|
|
# From collision efficiency - 0.13 |
3170 |
|
|
SOOT6 : Soot-CH + OH -> Soot-C + CO noCheck { A = 0.00E+00 n = .00 E = .00 } |
3171 |
|
|
|
3172 |
|
|
|
3173 |
|
|
# **** Third Body ***** |
3174 |
|
|
|
3175 |
|
|
Let M0 = 1.0 [OTHER]. |
3176 |
|
|
|
3177 |
|
|
Let M1 = 0.0 [H2] + 0.0 [H2O] + 0.63 [AR] + 0.00 [CO2] + 1.0 [OTHER]. |
3178 |
|
|
Let M2 = 2.5 [H2] + 12.0 [H2O] + 0.75 [AR] + 1.0 [OTHER]. |
3179 |
|
|
Let M3 = 2.5 [H2] + 12.0 [H2O] + 0.00 [AR] + 1.0 [OTHER]. |
3180 |
|
|
Let M4 = 1.5 [H2] + 11.7 [H2O] + 0.52 [AR] + 1.09 [CO] + 2.18 [CO2] + 0.89 [O2] + 1.0 [OTHER]. |
3181 |
|
|
Let M5 = 3.0 [H2] + 0.0 [H2O] + 2.00 [N2] + 1.50 [O2] + 1.0 [OTHER]. |
3182 |
|
|
Let M6 = 2.5 [H2] + 9.0 [H2O] + 1.50 [N2] + 1.0 [OTHER]. |
3183 |
|
|
|
3184 |
|
|
Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [AR] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER]. |
3185 |
|
|
Let M8 = 2.0 [H2] + 0.0 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER]. |
3186 |
|
|
|
3187 |
|
|
Let M9 = 2.0 [H2] + 6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER]. |
3188 |
gblanqu |
2.2 |
|
3189 |
|
|
Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER]. |
3190 |
gblanqu |
2.3 |
|
3191 |
|
|
Let M11= 2.0 [H2] + 6.0 [H2O] + 0.85 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 1.0 [OTHER]. |
3192 |
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