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Revision 2.2 - (hide annotations) (download)
Mon Jan 26 00:03:15 2015 UTC (9 years, 2 months ago) by gblanqu
Branch: MAIN
Changes since 2.1: +522 -428 lines 
Chemistry submodels
- Completely revised CH* and OH* chemistry.  Better validated with C1 and C2 chemistry.
- C4H2 (mostly) reverted back to Hidaka.  Still requires a lot of work/improvements.
- Completely revised C4H6 chemistry.  Added two isomers (S-C4H6/D-C4H6) as in Laskin/Wang.  Inclusion of recent data.  Certain reactions revised based on C3Hx chemistry.

Reactions
- CH2O/CH3O decomposiiton moved around
- HCCO+O: systems revised
- C2H3+O2: revised rates/products with multiple (and consistent) recent exp data
- CH3CHO: completely revised based on CH2O and using recent QC results
- C2H2+CH: added reaction
- C4H8+H: reactions added from exp data
- A1C2H4+CH3O2: removed.

Rates
- T-CH2+H->CH3 : Ai reduced to collision limit
- CH2O decomposition revised to enforce experimental k at 1atm
- CH2O+H/OH: revised with exp data
- CH2O+CH: reduced to collision limit
- C2H2+H: typo for low P rate (missing third body efficiency)
- C2H4+M: typo for low P rate (missing third body efficiency)
- C2H4+H: typo for low P rate (missing third body efficiency)
- C2H4+H: revised with more recent (and more complete) exp data
- C3H2O+X: revised based on CH3CHO
- A-C3H4+CH3: revised based on C2H4+CH3
- C2H3CHO+X: revised based on CH3CHO
- C3H6+CH3: revised based on C2H4+CH3
- CnH2n decomp revised from exp data
- A1CHO+X: revised using CH3CHO
- A1C2H4+O2: revised with recent data
- A1CH3CHO+X: revised from CH3CHO
- A1CHOCHO+X: revised from CH3CHO
- A2CHO+X: revised from CH3CHO

Products
- HCCO+OH: products changed to ensure chain propagation
- C2H3+O: direct decomposition after collision
- C3H2+O: direct decomposition after collision
- A-C3H4+O: revised products based on recent exp data.  Now, it is chain breaking.
- P-C3H4+O: revised products (and rates) based on recent exp data.
- C3H6+O: revised products (and rates) based on recent exp data.
- A1C2H2+O2: revised based on C2H3+O2
1 gblanqu 2.0 Let allowed atoms be C, H, O, N, AR.
2     Let additional species be N2.
3     Let temperature exponent be n_k.
4     Let order of reaction be n.
5     Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ].
6     Let units for E be [ kJ / mole ].
7     Let symbol for soot be SOOT.
8    
9    
10     #=========================================================================#
11     # #
12     # "An Improved H2/O2 Mechanism #
13     # based on Recent Shock Tube/Laser Absorption Measurements" #
14     # Hong, Davidson, Hanson, Combust. Flame (2011) #
15     # #
16     #=========================================================================#
17    
18    
19     # Hydrogen/oxygen
20     # ---------------
21    
22     1f: H + O2 -> O + OH { A = 1.04E+14 n = .00 E = 63.96 }
23     2f: O + H2 -> H + OH { A = 3.82E+12 n = .00 E = 33.25 }
24     3f: O + H2 -> H + OH { A = 8.79E+14 n = .00 E = 80.21 }
25     4f: OH + H2 -> H + H2O { A = 2.17E+08 n = 1.52 E = 14.46 }
26     5f: OH + OH -> O + H2O { A = 3.57E+04 n = 2.40 E = -8.83 }
27    
28     # Davis et al. 2005
29     6f: 2 H + M1 -> H2 + M1 { A = 1.78E+18 n = -1.00 E = .00 }
30     7f: 2 H + H2 -> H2 + H2 { A = 9.00E+16 n = -0.60 E = .00 }
31     8f: 2 H + H2O -> H2 + H2O { A = 5.62E+19 n = -1.25 E = .00 }
32     9f: 2 H + CO2 -> H2 + CO2 { A = 5.50E+20 n = -2.00 E = .00 }
33    
34     10f: O + H + M2 -> OH + M2 { A = 4.71E+18 n = -1.00 E = .00 }
35     11f: O + O + M3 -> O2 + M3 { A = 6.16E+15 n = -0.50 E = .00 }
36     12f: O + O + AR -> O2 + AR { A = 1.89E+13 n = .00 E = -7.48 }
37    
38     # All rates recombined into a single
39     # Similar to Davis et al. 2005
40     # Collider efficiency evaluated at 1200K
41     13f: H + O2 + M4 -> HO2 + M4 { Ai= 5.59E+13 ni= 0.20 Ei= .00
42     A = 2.65E+19 n = -1.30 E = .00
43     fca = 0.3 fcta = 1.0E-10
44     fcb = 0.7 fctb = 1.0E+10
45     fcc = 1.0 fctc = 1.0E+10 }
46    
47     14f: H2O + M5 -> OH + H + M5 { A = 6.06E+27 n = -3.31 E = 505.30 }
48     15f: H2O + H2O -> OH + H + H2O { A = 1.00E+26 n = -2.44 E = 502.75 }
49    
50    
51     # Hydroperoxy radical
52     # -------------------
53    
54     16f: HO2 + H -> H2 + O2 { A = 3.66E+06 n = 2.09 E = -6.07 }
55     17f: HO2 + H -> O + H2O { A = 1.45E+12 n = .00 E = .00 }
56     18f: HO2 + H -> OH + OH { A = 7.08E+13 n = .00 E = 1.26 }
57     19f: HO2 + O -> OH + O2 { A = 1.63E+13 n = .00 E = -1.86 }
58    
59     20f: HO2 + OH -> H2O + O2 { A = 2.89E+13 n = .00 E = -2.09 }
60     21f: HO2 + HO2 -> H2O2 + O2 { A = 1.30E+11 n = .00 E = -6.71 }
61     22f: HO2 + HO2 -> H2O2 + O2 { A = 4.20E+14 n = .00 E = 50.12 }
62    
63    
64     # Hydrogen peroxide
65     # -----------------
66    
67     # Low P from Hong et al. 2011 - refitted
68     # Rest from Davis et al. 2005
69     23f: 2 OH + M6 -> H2O2 + M6 { A = 2.73E+19 n = -1.50 E = -9.59
70     Ai= 1.11E+14 ni= -0.37 Ei= .00
71     fcA = 0.2654 fctA = 94
72     fcb = 0.7346 fctb = 1756
73     fcc = 1.0 fctc = 5182 }
74    
75     24f: H2O2 + H -> H2O + OH { A = 1.02E+13 n = .00 E = 14.97 }
76     25f: H2O2 + H -> HO2 + H2 { A = 1.21E+07 n = 2.00 E = 21.76 }
77     26f: H2O2 + O -> HO2 + OH { A = 8.43E+11 n = .00 E = 16.61 }
78     27f: H2O2 + OH -> HO2 + H2O { A = 1.74E+12 n = .00 E = 1.33 }
79     28f: H2O2 + OH -> HO2 + H2O { A = 7.59E+13 n = .00 E = 29.77 }
80    
81    
82    
83     #=========================================================================#
84     # #
85     # "An optimized kinetic model of H2/CO combustion" #
86     # Davis, Joshi, Wang, and Egolfopoulos #
87     # Proc. Comb. Inst. 30 (2005) 1283-1292 #
88     # #
89     #=========================================================================#
90    
91    
92     # Carbon oxides
93     # -------------
94    
95     30f: CO + O + M7 -> CO2 + M7 { A = 1.17E+24 n = -2.79 E = 17.54
96     Ai= 1.36E+10 ni= .00 Ei= 9.97
97     fcc = 1.0 fctc = 0.0 }
98     31f: CO + OH -> CO2 + H { A = 8.00E+11 n = 0.14 E = 30.76 }
99     32f: CO + OH -> CO2 + H { A = 8.78E+10 n = 0.03 E = -0.07 }
100     33f: CO + O2 -> CO2 + O { A = 1.12E+12 n = .00 E = 199.58 }
101     34f: CO + HO2 -> CO2 + OH { A = 3.01E+13 n = .00 E = 96.23 }
102    
103     35f: HCO + M8 -> CO + H + M8 { A = 1.87E+17 n = -1.00 E = 71.13 }
104     36f: HCO + H2O -> CO + H + H2O { A = 2.24E+18 n = -1.00 E = 71.13 }
105    
106     37f: HCO + H -> CO + H2 { A = 1.20E+14 n = .00 E = .00 }
107     38f: HCO + O -> CO + OH { A = 3.00E+13 n = .00 E = .00 }
108     39f: HCO + OH -> CO + H2O { A = 3.02E+13 n = .00 E = .00 }
109    
110     40f: HCO + O -> CO2 + H { A = 3.00E+13 n = .00 E = .00 }
111    
112     # New fit to experimental data
113     # Colbergs & Friedrichs 2006
114     41f: HCO + O2 -> CO + HO2 { A = 5.31E+10 n = 0.69 E = -0.52 }
115    
116    
117    
118     #=========================================================================#
119     # #
120 gblanqu 2.2 # Kinetics of Excited states compiled mostly from #
121     # Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 #
122     # Bozkurt, Fiki, Schulz - Appl Phys B (2012) #
123     # (some rates reduced to collison limit) #
124 gblanqu 2.0 # #
125     #=========================================================================#
126    
127    
128     # Excited OH*
129     # -----------
130    
131 gblanqu 2.2 # Reduced by 2 to match abs values
132     E01f: O + H + M10 -> S-OH + M10 { A = 3.00E+12 n = .00 E = 25.00 }
133     E02f: CH + O2 -> S-OH + CO { A = 8.00E+10 n = .00 E = .00 }
134    
135     E03f: S-OH -> OH { A = 1.45E+06 n = .00 E = .00 }
136     E04f: S-OH + AR -> OH + AR { A = 1.69E+12 n = .00 E = 17.32 }
137     E05f: S-OH + N2 -> OH + N2 { A = 1.08E+11 n = 0.50 E = -5.19 }
138     E06f: S-OH + O2 -> OH + O2 { A = 2.10E+12 n = 0.50 E = -2.02 }
139     E07f: S-OH + H2O -> OH + H2O { A = 1.55E+12 n = 0.50 E = -3.61 }
140     E08f: S-OH + CO -> OH + CO { A = 2.28E+12 n = 0.50 E = -3.30 }
141     E09f: S-OH + CO2 -> OH + CO2 { A = 1.61E+12 n = 0.50 E = -4.06 }
142 gblanqu 2.0
143    
144     # Excited CH*
145     # -----------
146    
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     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     E14f: S-CH + AR -> CH + AR { A = 3.13E+11 n = .00 E = .00 }
154     E15f: S-CH + N2 -> CH + N2 { A = 3.03E+02 n = 3.40 E = -1.70 }
155     E16f: S-CH + O2 -> CH + O2 { A = 2.48E+06 n = 2.14 E = -7.20 }
156     E17f: S-CH + H2O -> CH + H2O { A = 5.30E+13 n = .00 E = .00 }
157     E18f: S-CH + CO -> CH + CO { A = 2.44E+12 n = 0.50 E = .00 }
158     E19f: S-CH + CO2 -> CH + CO2 { A = 2.40E-01 n = 4.30 E = -7.10 }
159 gblanqu 2.0
160    
161    
162     #=========================================================================#
163     # #
164     # GRI-MECH version 3.0 #
165     # http://www.me.berkeley.edu/gri_mech/ #
166     # #
167     # Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty #
168     # Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, #
169     # Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin #
170     # #
171     #=========================================================================#
172    
173     # Carbon
174     # ------
175    
176     G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 }
177     G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 }
178    
179    
180     # Methylidyne
181     # -----------
182    
183     # Back to value before GRI opt
184     # Dean, Davidson, Hanson 1991
185     G03f: CH + H -> C + H2 { A = 1.10E+14 n = .00 E = .00 }
186    
187     G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 }
188     G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 }
189     G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 }
190     G07f: CH + H2 + M9 -> CH3 + M9 { A = 4.82E+25 n = -2.80 E = 2.47
191     Ai= 1.97E+12 ni= 0.43 Ei= -1.55
192     fcA = 0.422 fctA = 122
193     fcb = 0.578 fctb = 2535
194     fcc = 1.0 fctc = 9365 }
195     G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 }
196     G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 }
197     G10f: CH + CO + M9 -> HCCO + M9 { A = 2.69E+28 n = -3.74 E = 8.10
198     Ai= 5.00E+13 ni= .00 Ei= .00
199     fcA = 0.4243 fctA = 237
200     fcb = 0.5757 fctb = 1652
201     fcc = 1.0 fctc = 5069 }
202     G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 }
203    
204    
205     # Methylene (triplet)
206     # -------------------
207    
208 gblanqu 2.2 # Ai reduced due to collision limit
209     G12f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69
210     Ai= 4.19E+14 ni= .00 Ei= .00
211 gblanqu 2.0 fcA = 0.438 fctA = 91
212     fcb = 0.562 fctb = 5836
213     fcc = 1.0 fctc = 8552 }
214 gblanqu 2.2 G13f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 }
215     G14f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 }
216     G15f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 }
217     G16f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 }
218 gblanqu 2.0
219     # Alvarez, Moore, 1994
220     # Lee, Matsui, Chen, Wang 2012
221     # (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     G18f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 }
224     G19f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 }
225    
226     G20f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 }
227     G21f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 }
228     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     fcA = 0.4093 fctA = 275
231     fcb = 0.5907 fctb = 1226
232     fcc = 1.0 fctc = 5185 }
233 gblanqu 2.2 G23f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 }
234     G24f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 }
235     G25 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 }
236 gblanqu 2.0
237    
238     # Methylene (singlet)
239     # -------------------
240    
241 gblanqu 2.2 G26f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 }
242     G27f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 }
243     G28f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 }
244     G29f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 }
245     G30f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 }
246    
247     G31f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 }
248     G32f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 }
249     G33f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 }
250     G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 }
251     G35 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 }
252     G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 }
253     G37f: S-CH2 + H2O + M9 -> CH3OH + M9 { A = 1.88E+38 n = -6.36 E = 21.09
254 gblanqu 2.0 Ai= 4.82E+17 ni= -1.16 Ei= 4.79
255     fcA = 0.3973 fctA = 208
256     fcb = 0.6027 fctb = 3922
257     fcc = 1.0 fctc = 10180 }
258    
259 gblanqu 2.2 G38f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 }
260     G39 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 }
261     G40f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 }
262 gblanqu 2.0
263    
264     # Formaldehyde
265     # ------------
266    
267 gblanqu 2.2 # Fridrichs, Davidson, Hanson 2004
268     # k0 fitted to reproduce k(1atm) - Same Fc as before
269     G41f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33
270     Ai= 8.36E+17 ni= -0.50 Ei= 373.00
271     fcA = 0.2176 fctA = 271
272     fcb = 0.7824 fctb = 2755
273     fcc = 1.0 fctc = 6570 }
274     G42f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10
275     Ai= 1.23E+14 ni= .00 Ei= 347.00
276     fcA = 0.068 fctA = 197
277     fcb = 0.932 fctb = 1540
278     fcc = 1.0 fctc = 10300 }
279    
280     # Wang, Dames, Davidson, Hanson 2014
281     G43f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 }
282 gblanqu 2.0
283 gblanqu 2.2 # Xu, Zhu, Lin 2006
284     G44f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 }
285 gblanqu 2.0
286 gblanqu 2.2 G45f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 }
287     G46f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 }
288     G47f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 }
289    
290     # Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014
291     # (reduced due to collision limit)
292     G48f: CH2O + CH -> CH2CO + H { A = 2.68E+14 n = -0.32 E = -3.21 }
293 gblanqu 2.0
294    
295     # Methyl radical
296     # --------------
297    
298     # Golden 2013
299     # Baulch et al.; Troe Ushakov
300 gblanqu 2.2 G49f: CH3 + H + M9 -> CH4 + M9 { A = 2.79E+34 n = -5.10 E = 11.65
301 gblanqu 2.0 Ai= 4.36E+13 ni= 0.19 Ei= .00
302     fcA = 0.37 fctA = 61
303     fcb = 0.63 fctb = 3315
304     fcc = 1.0 fctc = 1e10 }
305    
306     # Harding, Klippenstein, Georgievskii 2005
307     # Reactions lumped - Products changed
308 gblanqu 2.2 G50f: CH3 + O -> CH2O + H { A = 5.54E+13 n = 0.05 E = -0.57 }
309 gblanqu 2.0
310 gblanqu 2.2 G51f: CH3 + OH + M9 -> CH3OH + M9 { A = 4.00E+36 n = -5.92 E = 13.14
311 gblanqu 2.0 Ai= 2.79E+18 ni= -1.43 Ei= 5.57
312     fcA = 0.588 fctA = 195
313     fcb = 0.412 fctb = 5900
314     fcc = 1.0 fctc = 6394 }
315 gblanqu 2.2 G52f: CH3 + OH -> T-CH2 + H2O { A = 5.60E+07 n = 1.60 E = 22.68 }
316     G53f: CH3 + OH -> S-CH2 + H2O { A = 6.44E+17 n = -1.34 E = 5.93 }
317     G54: CH3 + OH -> CH2O + H2 { A = 8.00E+09 n = .00 E = -7.34 }
318 gblanqu 2.0
319     # Petersen et al. 2007
320 gblanqu 2.2 G55f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 }
321     G56f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 }
322     G57f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36
323 gblanqu 2.0 Ai= 1.01E+08 ni= 1.63 Ei= .00
324     fca = 0.955 fcta = 880.1
325     fcb = 0.045 fctb = 2.5E+9
326     fcc = 1 fctc = 1.786E+09 }
327 gblanqu 2.2 G58f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 }
328     G59 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 }
329     G60 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 }
330     G61 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 }
331 gblanqu 2.0
332     # Jasper, Klippensteion, Harding 2009
333 gblanqu 2.2 G62f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 }
334     G63f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 }
335 gblanqu 2.0
336 gblanqu 2.2 G64f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 }
337     G65f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 }
338     G66f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 }
339    
340     G67f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 }
341     G68f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 }
342     G69f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 }
343     G70f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 }
344     G71f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 }
345 gblanqu 2.0
346    
347     # Methoxy radical
348     # ---------------
349    
350 gblanqu 2.2 # Dames & Golden 2013
351     G72f: CH2OH + M9 -> CH2O + H + M9 { A = 3.50E+21 n = -1.99 E = 100.41
352     Ai= 7.37E+10 ni= 0.81 Ei= 165.61
353     fcA = 0.156 fctA = 900
354     fcb = 0.844 fctb = 1
355     fcc = 1.0 fctc = 3315 }
356     G73f: CH3O + M9 -> CH2O + H + M9 { A = 6.02E+16 n = -0.55 E = 75.41
357     Ai= 1.13E+10 ni= 1.21 Ei= 100.77
358     fcA = 0.659 fctA = 28
359     fcb = 0.341 fctb = 1000
360     fcc = 1.0 fctc = 2339 }
361    
362 gblanqu 2.0 G75f: CH3O + H + M9 -> CH3OH + M9 { A = 4.66E+41 n = -7.44 E = 58.91
363     Ai= 2.43E+12 ni= .52 Ei= 0.21
364     fcA = 0.30 fctA = 100
365     fcb = 0.70 fctb = 90000
366     fcc = 1.0 fctc = 10000 }
367     G76f: CH3O + H -> CH3 + OH { A = 1.50E+12 n = 0.50 E = -0.46 }
368     G77f: CH3O + H -> S-CH2 + H2O { A = 2.62E+14 n = -0.23 E = 4.48 }
369    
370     G78f: CH3O + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 }
371     G79f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
372     G80f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
373    
374     # Baulch et al. 2005
375     G81f: CH3O + O2 -> CH2O + HO2 { A = 6.17E+10 n = .00 E = 7.32 }
376    
377     G82f: CH2OH + H + M9 -> CH3OH + M9 { A = 4.36E+31 n = -4.65 E = 21.26
378     Ai= 1.06E+12 ni= 0.50 Ei= 0.36
379     fcA = 0.400 fctA = 100
380     fcb = 0.600 fctb = 9000
381     fcc = 1.0 fctc = 10000 }
382     G83f: CH2OH + H -> CH3 + OH { A = 1.65E+11 n = 0.65 E = -1.19 }
383     G84f: CH2OH + H -> S-CH2 + H2O { A = 3.28E+13 n = -0.09 E = 2.55 }
384    
385     G85f: CH2OH + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 }
386     G86f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
387     G87f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
388     G88f: CH2OH + O2 -> CH2O + HO2 { A = 1.80E+13 n = .00 E = 3.77 }
389    
390     G89f: CH3O + H -> CH2OH + H { A = 4.15E+07 n = 1.63 E = 8.05 }
391    
392    
393     # Methane
394     # -------
395    
396     G90f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 }
397     G91f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 }
398     G92f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 }
399     G94f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 }
400     G95f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 }
401    
402     G93f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 }
403    
404    
405     # Methanol
406     # --------
407    
408     G96f: CH3OH + H -> CH2OH + H2 { A = 1.70E+07 n = 2.10 E = 20.38 }
409     G97f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 }
410     G98f: CH3OH + OH -> CH2OH + H2O { A = 1.44E+06 n = 2.00 E = -3.52 }
411     G99f: CH3OH + CH3 -> CH2OH + CH4 { A = 3.00E+07 n = 1.50 E = 41.59 }
412    
413     G100f: CH3OH + H -> CH3O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 }
414     G101f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
415     G102f: CH3OH + OH -> CH3O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 }
416     G103f: CH3OH + CH3 -> CH3O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 }
417    
418    
419     # Acetyl radical
420     # --------------
421    
422     G104f: C2H + H + M9 -> C2H2 + M9 { A = 2.60E+33 n = -4.80 E = 7.95
423     Ai= 1.00E+17 ni= -1.00 Ei= .00
424     fcA = 0.3536 fctA = 132
425     fcb = 0.6464 fctb = 1315
426     fcc = 1.0 fctc = 5566 }
427     G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 }
428     G106f: C2H + OH -> HCCO + H { A = 2.00E+13 n = .00 E = .00 }
429     G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 }
430    
431     # Carl, Vereecken & Peeters 2007
432     G108f: C2H + H2 -> C2H2 + H { A = 2.36E+05 n = 2.57 E = 1.08 }
433    
434    
435     # Ketenyl radical
436     # ---------------
437    
438     G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 }
439     G110f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 }
440     G111f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 }
441     G112f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 }
442    
443 gblanqu 2.2 # Chikan, Leone 2005
444     G113 : HCCO + O -> HCO + CO { A = 7.83E+13 n = .00 E = .00 }
445     G114 : HCCO + O -> CO2 + CH { A = 4.82E+12 n = .00 E = .00 }
446 gblanqu 2.0
447     # Mai, Raghunath, Le, Huynh, Nam, Lin 2014
448 gblanqu 2.2 # Assumed decomposition of HCOH into HCO+H
449     G115 : HCCO + OH -> CO + HCO + H { A = 2.62E+15 n = -0.41 E = 4.21 }
450 gblanqu 2.0 G116f: HCCO + OH -> T-CH2 + CO2 { A = 8.97E+04 n = 2.09 E = -9.19 }
451    
452     # Klippenstein, Miller, Harding 2002
453     G117 : HCCO + O2 -> CO2 + CO + H { A = 4.78E+12 n = -0.14 E = 4.81 }
454     G118 : HCCO + O2 -> 2CO + OH { A = 1.91E+11 n = -0.02 E = 4.28 }
455    
456    
457     # Acetylene
458     # ---------
459    
460     # Miller & Klippenstein 2004
461     # Refitted TROE form
462 gblanqu 2.2 G119f: C2H2 + H + M9 -> C2H3 + M9 { A = 9.06E+31 n = -4.66 E = 15.82
463 gblanqu 2.0 Ai= 1.71E+10 ni= 1.27 Ei= 11.33
464     fcA = 0.751 fctA = 12.1
465     fcb = 0.249 fctb = 10000
466     fcc = 1.0 fctc = 5493 }
467    
468     # Nguyen, Vereecken, Peeters 2006 - Total rate
469     # Rajak & Maiti 2010 - Branching ratios
470     G120f: C2H2 + O -> HCCO + H { A = 2.96E+09 n = 1.28 E = 10.34 }
471     G121f: C2H2 + O -> T-CH2 + CO { A = 7.40E+08 n = 1.28 E = 10.34 }
472    
473     # Tsang & Hampson 1986
474     # Modified for Collision Limit
475     G122f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 }
476    
477     # Senosiain, Klippenstein & Miller 2005
478     # HCCOH lumped into CH2CO
479     G123f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 }
480     G124f: C2H2 + OH -> CH2CO + H { A = 2.10E+01 n = 3.22 E = -1.76 }
481     G125f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
482    
483     # Laskin & Wang 1999
484     G126f: C2H2 + M9 -> H2C2 + M9 { A = 2.45E+15 n = -0.64 E = 207.94 }
485     G127f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 }
486    
487    
488     # Ketene
489     # ------
490     # Updated by Eiteneer & Frenklach 2003
491    
492     G128f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 }
493     G129f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 }
494     G130f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 }
495     G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 }
496    
497     # Woods & Haynes 1994
498 gblanqu 2.2 G132f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 }
499     G133f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 }
500 gblanqu 2.0
501     # Senosiain, Klippenstein & Miller 2006
502     G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 }
503    
504     # Lee & Bozzelli 2002
505     G135f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 }
506     G136f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 }
507    
508 gblanqu 2.2 G137f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 }
509 gblanqu 2.0
510    
511     # Vinyl radical
512     # -------------
513    
514     G138f: C2H3 + H + M9 -> C2H4 + M9 { A = 1.40E+30 n = -3.86 E = 13.89
515     Ai= 6.08E+12 ni= 0.27 Ei= 1.17
516     fcA = 0.218 fctA = 207.5
517     fcb = 0.782 fctb = 2663
518     fcc = 1.0 fctc = 6095 }
519     G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
520    
521     # Harding, Klippenstein & Georgievskii 2005
522 gblanqu 2.2 G140f: C2H3 + O -> CH3 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
523 gblanqu 2.0
524     G141f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
525     G142f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
526    
527     # Stoliarov et al. 2002
528     G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 }
529    
530 gblanqu 2.2 # Oguchi, Sato, Matsui 2009
531     # Matsugi, Miyoshi 2014
532     G144f: C2H3 + O2 -> CH2CHO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
533     G145f: C2H3 + O2 -> CH2O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
534     G146 : C2H3 + O2 -> CH2O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
535 gblanqu 2.0
536 gblanqu 2.2 G147f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
537     G148f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 }
538 gblanqu 2.0
539    
540     # CH2CHO
541     # ------
542    
543     # Senosiain, Klippenstein & Miller 2006
544 gblanqu 2.2 G149f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 }
545     G150f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 }
546 gblanqu 2.0
547     # Same as for C2H5 + O
548 gblanqu 2.2 G151f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 }
549 gblanqu 2.0
550 gblanqu 2.2 G152 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 }
551     G153 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 }
552     G154f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 }
553     G155f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 }
554    
555     G156f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 }
556     G157f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 }
557     G158f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 }
558 gblanqu 2.0
559    
560     # Acetaldehyde
561     # ------------
562 gblanqu 2.2 # Mendes, Zhou, Curran 2014
563     # (O/O2 rates as before/CH2O)
564     # (OH rate from CH2O x 0.5)
565    
566     # Sivaramakrishnan, Michael, Klippenstein 2010
567     G159f: CH3CHO + M9 -> CH3 + HCO + M9 { A = 1.63E+59 n =-11.34 E = 401.32
568     Ai= 2.72E+22 ni= -1.74 Ei= 361.33
569     fcA = 0.0 fctA = 1
570     fcb = 0.0 fctb = 1
571     fcc = 0.138 fctc = -670 }
572     G160 : CH3CHO + H -> CH3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
573     G161f: CH3CHO + H -> CH2CHO + H2 { A = 2.72E+03 n = 3.10 E = 21.78 }
574    
575     G162 : CH3CHO + O -> CH3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
576     G163 : CH3CHO + OH -> CH3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
577     G164 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
578     G165 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
579     G166 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
580    
581     G167f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 }
582     G168f: CH3CHO + OH -> CH2CHO + H2O { A = 6.06E-01 n = 3.90 E = -4.47 }
583     G169f: CH3CHO + HO2 -> CH2CHO + H2O2 { A = 5.43E-02 n = 4.10 E = 78.02 }
584     G170f: CH3CHO + CH3 -> CH2CHO + CH4 { A = 1.44E+00 n = 3.70 E = 37.06 }
585 gblanqu 2.0
586    
587     # Ethylene
588     # --------
589    
590 gblanqu 2.1 # Ren, Davidson, Hanson 2012
591 gblanqu 2.2 G171 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 3.71E+16 n = .00 E = 283.76 }
592 gblanqu 2.0
593     # Miller & Klippenstein 2004
594     # Refitted TROE form
595 gblanqu 2.2 G172f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.89E+39 n = -6.64 E = 24.14
596 gblanqu 2.0 Ai= 1.37E+09 ni= 1.46 Ei= 5.67
597     fcA = 0.74 fctA = 361.7
598     fcb = 0.26 fctb = 10000
599     fcc = 1.0 fctc = 9096 }
600    
601 gblanqu 2.2 # Tautermann, Wellenzohn, Clary 2006 (written as reversed)
602     # 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007
603     # Close to the recommendation of Baulch et al. 2005
604     G173f: C2H4 + H -> C2H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
605 gblanqu 2.0
606     # Nguyen, Vereecken, Hou, Nguyen, Peeters 2005
607 gblanqu 2.2 G174f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 }
608     G175f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 }
609     G176f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 }
610 gblanqu 2.0
611     # Vasu, Hong, Davidson, Hanson, Golden 2010
612 gblanqu 2.2 G177f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
613 gblanqu 2.0
614     # Wang 2001
615 gblanqu 2.2 G178f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
616     G179 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
617 gblanqu 2.0
618     # Miller & Klippenstein 2013
619 gblanqu 2.2 G180f: C2H4 + CH3 -> C2H3 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 }
620 gblanqu 2.0
621 gblanqu 2.2 G181f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02
622 gblanqu 2.0 Ai= 2.55E+06 ni= 1.60 Ei= 23.85
623     fcA = 0.8106 fctA = 277
624     fcb = 0.1894 fctb = 8748
625     fcc = 1.0 fctc = 7891 }
626    
627    
628     # Ethyl radical
629     # -------------
630    
631 gblanqu 2.2 G182f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97
632 gblanqu 2.0 Ai= 5.21E+17 ni= -0.99 Ei= 6.61
633     fcA = 0.1578 fctA = 125
634     fcb = 0.8422 fctb = 2219
635     fcc = 1.0 fctc = 6882 }
636    
637 gblanqu 2.2 G183f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 }
638 gblanqu 2.0
639     # Miller, Klippenstein & Robertson 2000
640 gblanqu 2.2 G184f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
641 gblanqu 2.0
642     # Zhu, Xu & Lin 2004
643 gblanqu 2.2 G185f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 }
644 gblanqu 2.0
645     # Harding, Klippenstein & Georgievskii 2005
646 gblanqu 2.2 G186f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 }
647 gblanqu 2.0
648     # Ludwig et al. 2006
649 gblanqu 2.2 G187f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 }
650 gblanqu 2.0
651 gblanqu 2.2 G188f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 }
652     G189f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 }
653     G190f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 }
654 gblanqu 2.0
655    
656     # Ethoxy radical
657     # --------------
658    
659     # Dames 2014
660 gblanqu 2.2 G191f: C2H5O + M9 -> CH3 + CH2O + M9 { A = 4.70E+25 n = -3.00 E = 69.17
661 gblanqu 2.0 Ai= 6.31E+10 ni= 0.93 Ei= 71.54
662     fcA = 0.574 fctA = 0.3
663     fcb = 0.426 fctb = 2046
664     fcc = 1.0 fctc = 1e5 }
665    
666     # Baulch et al. 2005
667 gblanqu 2.2 G192f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 }
668 gblanqu 2.0
669    
670     # Ethane
671     # ------
672    
673     # Oehlschlaeger et al. 2005
674 gblanqu 2.2 G193f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01
675 gblanqu 2.0 Ai= 1.88E+50 ni= -9.72 Ei= 449.12
676     fcA = 0.61 fctA = 100
677     fcb = 0.39 fctb = 1900
678     fcc = 1.0 fctc = 6000 }
679    
680     # Chakraborty, Zhao, Lin, & Truhlar 2006
681     # Fit 500-2000K
682 gblanqu 2.2 G194f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
683 gblanqu 2.0
684     # Huynh, Zhang, Truong 2008
685 gblanqu 2.2 G195f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
686 gblanqu 2.0
687     # Krasnoperov & Michael 2004
688 gblanqu 2.2 G196f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
689 gblanqu 2.0
690     # Carstensen & Dean 2005
691 gblanqu 2.2 G197f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 }
692 gblanqu 2.0
693 gblanqu 2.2 G198f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 }
694 gblanqu 2.0
695     # Peukert, Labbe, Sivaramakrishnan, Michael 2013
696 gblanqu 2.2 G199f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
697 gblanqu 2.0
698    
699     # Propyl radicals
700     # ---------------
701    
702    
703     # Curran 2006 - HPL
704 gblanqu 2.2 G200f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29
705 gblanqu 2.0 Ai= 2.50E+11 ni= 0.51 Ei= 10.96
706     fcA = 0.0 fctA = 1000
707     fcb = 1.0 fctb = 1310
708     fcc = 1.0 fctc = 48097 }
709 gblanqu 2.2 G201f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75
710 gblanqu 2.0 Ai= 4.24E+11 ni= 0.51 Ei= 5.15
711     fcA = 0.0 fctA = 1000
712     fcb = 1.0 fctb = 645.4
713     fcc = 1.0 fctc = 6844.3 }
714    
715 gblanqu 2.2 G202f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 }
716     G203f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 }
717     G204f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 }
718     G205f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 }
719     G206f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 }
720     G207f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 }
721     G208f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
722     G209f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
723 gblanqu 2.0
724     # DeSain, Miller, Klippenstein & Taatjes 2003
725 gblanqu 2.2 G210f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 }
726     G211f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 }
727 gblanqu 2.0
728     # Knyazev & Slagle 2001 - Total rate
729     # Shafir, Slagle & Knyazev 2003 - Branching ratio
730 gblanqu 2.2 G212f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
731 gblanqu 2.0
732    
733     # Propane
734     # -------
735    
736     # From Tsang 1988
737 gblanqu 2.2 G213f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52
738 gblanqu 2.0 Ai= 3.61E+13 ni= .00 Ei= .00
739     fcA = 0.685 fctA = 369
740     fcb = 0.315 fctb = 3285
741     fcc = 1.0 fctc = 6667 }
742 gblanqu 2.2 G214f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13
743 gblanqu 2.0 Ai= 2.40E+13 ni= .00 Ei= .00
744     fcA = 0.502 fctA = 1314
745     fcb = 0.498 fctb = 1314
746     fcc = 1.0 fctc = 50000 }
747    
748     # Oehlschlaeger et al. 2005
749 gblanqu 2.2 G215f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04
750 gblanqu 2.0 Ai= 1.29E+37 ni= -5.84 Ei= 407.47
751     fcA = 0.69 fctA = 50
752     fcb = 0.31 fctb = 3000
753     fcc = 1.0 fctc = 9000 }
754     # Carstensen & Dean 2009
755 gblanqu 2.2 G216f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 }
756     G217f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 }
757 gblanqu 2.0
758 gblanqu 2.2 G218f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
759     G219f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 }
760 gblanqu 2.0
761     # Sivaramkrishnan, Srinivasan, Su, Michael 2009
762 gblanqu 2.2 G220f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 }
763     G221f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 }
764 gblanqu 2.0
765 gblanqu 2.2 G222f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
766     G223f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 }
767     G224f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 }
768     G225f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 }
769 gblanqu 2.0
770    
771    
772     #=========================================================================#
773     # #
774     # "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" #
775     # B. Eiteneer and M. Frenklach #
776     # Int. J. Chem. Kinet. 35, 391:414 (2003) #
777     # #
778     #=========================================================================#
779    
780    
781     # Propynylidene
782     # -------------
783    
784 gblanqu 2.2 # Nguyen, Mebel, Lin, Kaiser 2001
785     # Loison, Bergeat 2008 (reduced to collision rate)
786     R004f: C2H2 + CH -> C3H2 + H { A = 1.89E+14 n = .00 E = .00 }
787    
788     # Boullart, Devriendt, Borns, Peeters 1996
789     R005f: C3H2 + O -> C2H + HCO { A = 1.36E+14 n = .00 E = .00 }
790    
791 gblanqu 2.0 R006f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 }
792     R007f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 }
793     R008f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 }
794     R009f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
795     R010f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 }
796     R011f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 }
797    
798    
799     # Propynal
800     # --------
801    
802     # Estimated
803     R012f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 }
804     # From P-C3H4 + H
805     R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 }
806    
807     # Taken from CH3CHO
808 gblanqu 2.2 R014 : C3H2O + H -> C2H + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
809     R015 : C3H2O + O -> C2H + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
810     R016 : C3H2O + OH -> C2H + CO + H2O { A = 9.10E+05 n = 2.11 E = -7.06 }
811     R017 : C3H2O + O2 -> C2H + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
812     R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
813     R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
814 gblanqu 2.0
815    
816     # Propargyl radical
817     # -----------------
818    
819     R020f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 }
820    
821     # Tsang & Hampson 1986
822     R021f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 }
823    
824     # Polino, Klippenstein, Harding, Georgievskii 2013
825     R022f: C2H2 + S-CH2 -> C3H3 + H { A = 3.97E+15 n = -0.57 E = -0.02 }
826    
827     # 2x rate for C2H3+H
828     R023f: C3H2 + H + M9 -> C3H3 + M9 { A = 2.80E+30 n = -3.86 E = 13.89
829     Ai= 1.02E+13 ni= .27 Ei= 1.17
830     fcA = 0.218 fctA = 207.5
831     fcb = 0.782 fctb = 2663
832     fcc = 1.0 fctc = 6095 }
833    
834     # Miller & Klippenstein 2003 (1bar)
835     R024f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 }
836    
837     # Adapted from C2H2 + OH
838     R025f: C3H3 + OH -> C2H3CHO { A = 2.10E+01 n = 3.22 E = -1.76 }
839     R026f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
840    
841     # 1/2 rate for C2H4+OH
842     R027f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 }
843    
844     # Lee, Nam & Choi 2006
845     # Kwon, Nam, Youn, Joo, Lee, & Choi 2006
846     # Slagle, Gmurczyk, Batt & Gutman 1991
847     R029f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 }
848    
849     # Hahn, Klippenstein, Miller 2001
850     R030f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 }
851    
852     R031 : C3H3 + HO2 -> C2H3 + CO + OH { A = 8.00E+11 n = .00 E = .00 }
853    
854     # Wang 2001
855     R032f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
856     R033f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
857     R034f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 }
858    
859     R035f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
860     R036f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
861     R037f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
862    
863     # Miller, Melius 1992
864     R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 }
865    
866    
867     # Propyne & Allene
868     # ----------------
869    
870     # Thiesemann, Clifford, Taatjes, Klippenstein 2001
871     # Zhang, Maksyutenko, Kaiser 2012
872     R200f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 }
873    
874     # Miller & Klippenstein 2003 (1bar)
875     R039f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 }
876    
877     # Giri, Fernandes, Bentz, Hippler, Olzmann 2011
878     R040f: P-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 }
879     R041f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 }
880    
881     # Miller, Senosiain, Klippenstein, Georgievskii 2008
882     # Refitted 800K-2500K - 1bar
883     R042f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 }
884    
885     # Sheen, Rosado-Reyes, Tsang 2013
886     R043f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 }
887     R044f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 }
888    
889     # Miller, Senosiain, Klippenstein, Georgievskii 2008
890     # P=1bar
891     R045f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 }
892     R046f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 }
893     R047f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 }
894     R048f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 }
895    
896     # 1/2 the rate for C2H6
897     R049f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 }
898     R050f: P-C3H4 + O -> C3H3 + OH { A = 1.59E+01 n = 3.80 E = 13.10 }
899     R051f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 }
900     R052f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 }
901     R053f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 }
902    
903     # Same as for C2H4
904     R054f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 }
905     R055f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 }
906 gblanqu 2.2 R056f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 }
907 gblanqu 2.0 R057f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 }
908    
909 gblanqu 2.2 # Nguyen, Peeters & Vereecken 2006 - rate
910     # Leonori, Balucani et al. 2012 - products
911     R058f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
912    
913     # Adapted from C2H2+O (half-half)
914     # Zhao, Wu, Zhao et al. 2009 - Products (singlet)
915     # Balucani, Leonori et al. 2014 - Products (triplet)
916     R059f: P-C3H4 + O -> C2H4 + CO { A = 1.85E+09 n = 1.28 E = 10.34 }
917     R959f: P-C3H4 + O -> HCCO + CH3 { A = 1.85E+09 n = 1.28 E = 10.34 }
918 gblanqu 2.0
919     # From C2H2 + OH
920     R060f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 }
921     R061f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
922    
923     R062f: A-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 }
924     R063f: P-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 }
925    
926     # Liu, Maluc, Jonah 1988
927     R064f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 }
928    
929    
930     # Propenal
931     # --------
932    
933     R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 }
934    
935     # Baulch et al. 2005 - adapted from CH3CHO
936 gblanqu 2.2 R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
937     R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
938     R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
939     R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
940     R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 }
941 gblanqu 2.0
942    
943     # Allyl radicals
944     # --------------
945    
946     # Miller, Senosiain, Klippenstein, Georgievskii 2008
947     # Refitted 800K-2500K - P=1bar
948     R071f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 }
949    
950     # Davis, Law, Wang 1999 (1bar)
951     R072f: A-C3H5 -> T-C3H5 { A = 7.06E+56 n =-14.08 E = 317.43 }
952     R073f: A-C3H5 -> S-C3H5 { A = 5.00E+51 n =-13.02 E = 306.69 }
953     R074f: T-C3H5 -> S-C3H5 { A = 1.50E+48 n =-12.71 E = 225.52 }
954    
955     # Klippenstein, Harding, Georgievskii, Miller 2008
956     # Fitted 400K-2500K
957     R075f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 }
958    
959     # Tsang 1991
960     R076f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 }
961     R077f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 }
962     R078f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 }
963     R079f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 }
964    
965     # Lee & Bozzelli 2005
966     R081f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 }
967     R082f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 }
968     R083 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
969     R084f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 }
970    
971     # Estimated from C2H5+O
972     # Park, lee, Choi 2003 - Products
973     R085f: A-C3H5 + O -> C2H3CHO + H { A = 3.17E+13 n = 0.03 E = -1.65 }
974    
975     R086 : A-C3H5 + OH -> C2H3CHO + H2 { A = 4.20E+32 n = -5.16 E = 126.05 }
976     R087f: A-C3H5 + HCO -> C3H6 + CO { A = 6.00E+13 n = .00 E = .00 }
977     R088f: A-C3H5 + HO2 -> C3H6 + O2 { A = 2.66E+12 n = .00 E = .00 }
978     # From A1CH2+HO2
979     R089f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
980    
981     R090f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 }
982     R091f: T-C3H5 + O -> CH3 + CH2CO { A = 6.00E+13 n = .00 E = .00 }
983     R092 : T-C3H5 + OH -> CH3 + CH2CO + H { A = 5.00E+12 n = .00 E = .00 }
984     R093 : T-C3H5 + HO2 -> CH3 + CH2CO + OH { A = 2.00E+13 n = .00 E = .00 }
985     R094f: T-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 }
986     R095f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 }
987    
988     R096f: S-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 }
989     R097f: S-C3H5 + O -> C2H4 + HCO { A = 6.00E+13 n = .00 E = .00 }
990     R098 : S-C3H5 + OH -> C2H4 + HCO + H { A = 5.00E+12 n = .00 E = .00 }
991     R099 : S-C3H5 + HO2 -> C2H4 + HCO + OH { A = 2.00E+13 n = .00 E = .00 }
992     R100f: S-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 }
993     R101f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 }
994    
995     # Adapted from C2H5/C2H3+O2
996     R102f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
997     R103f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
998     R104f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
999     R105 : T-C3H5 + O2 -> CH3 + CO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 }
1000     R106f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.58E+16 n = -1.39 E = 4.25 }
1001    
1002    
1003     # Propanone
1004     # ---------
1005    
1006     # NC7 path from LLNL
1007     R107f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 }
1008     R108f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 }
1009     R109f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 }
1010    
1011    
1012     # Propene
1013     # -------
1014     # A -> 60%-85% C2H6; S -> 20%-50% C2H4; T -> 35% C2H4
1015    
1016     # Stoliarov et al. 2002
1017     # Rates fitted at 1.33 bar - 500K to 2400K
1018     R110f: C3H6 -> C2H3 + CH3 { A = 4.04E+42 n = -7.67 E = 467.90 }
1019     R111f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 }
1020    
1021     # Harding, Klippenstein, & Georgievskii 2007
1022     # -> High pressure limit
1023     # Stoliarov et al. 2002
1024     # -> Fall-off at 1.33bar - 900K to 3000K
1025     R112f: A-C3H5 + H -> C3H6 { A = 5.93E+54 n =-11.76 E = 98.53 }
1026    
1027     # Miller & Klippenstein 2013
1028     # Refitted at P=1bar
1029     R113f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 }
1030     R114f: C3H6 + H -> A-C3H5 + H2 { A = 1.42E+04 n = 2.82 E = 14.23 }
1031     R115f: C3H6 + H -> S-C3H5 + H2 { A = 8.34E+02 n = 3.25 E = 50.86 }
1032     R116f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 }
1033    
1034     # Zador, Jasper, Miller 2009
1035     # Vasu, Hong, Davidson, Hanson 2010
1036     R117f: C3H6 + OH -> A-C3H5 + H2O { A = 9.00E+04 n = 2.59 E = 1.74 }
1037     R118f: C3H6 + OH -> S-C3H5 + H2O { A = 3.67E+03 n = 2.89 E = 8.05 }
1038     R119f: C3H6 + OH -> T-C3H5 + H2O { A = 4.67E+04 n = 2.47 E = 7.31 }
1039    
1040 gblanqu 2.2 # Cavallotti, Leonori, Balucani et al. 2014
1041     # CH3CH replaced by C2H4 - 1bar
1042     R120f: C3H6 + O -> CH2CHO + CH3 { A = 8.12E+08 n = 1.25 E = 2.26 }
1043     R121f: C3H6 + O -> C2H4 + CH2O { A = 3.63E+10 n = 0.82 E = 7.65 }
1044     R123f: C3H6 + O -> A-C3H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 }
1045 gblanqu 2.0
1046     # Rate from C3H8 + X (x0.5)
1047     R124f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
1048     R125f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
1049    
1050     # From C2H4
1051 gblanqu 2.2 R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 1.03E-01 n = 3.94 E = 51.98 }
1052     R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 5.15E-02 n = 3.94 E = 51.98 }
1053 gblanqu 2.0
1054    
1055     # Hexadiyene
1056     # ----------
1057    
1058     # Lynch, Annesley, Aul, Yang, Tranter 2013
1059     R128f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 }
1060     # Matsugi, Suma, Miyoshi 2011
1061     R129 : A-C3H5 + A-C3H5 -> C6H10 { A = 3.18E+13 n = -0.24 E = -2.46 }
1062    
1063     # From C3H8 (x2)
1064     R130 : C6H10 + H -> C6H9 + H2 { A = 1.52E+08 n = 1.86 E = 23.43 }
1065     R131 : C6H10 + O -> C6H9 + OH { A = 9.52E+04 n = 2.71 E = 8.81 }
1066     R132 : C6H10 + OH -> C6H9 + H2O { A = 3.62E+05 n = 2.44 E = -2.24 }
1067     R133 : C6H10 + CH3 -> C6H9 + CH4 { A = 3.02E+00 n = 3.46 E = 29.93 }
1068     R134 : C6H10 + HO2 -> C6H9 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 }
1069    
1070     # From C3H6 (x2)
1071     R135 : C6H10 + H -> C4H7 + C2H4 { A = 5.34E+12 n = 0.47 E = 22.72 }
1072    
1073    
1074     # Hexadiyenyl radical
1075     # -------------------
1076    
1077     # From C2H5
1078     R136 : C6H9 + O -> C2H3CHO + A-C3H5 { A = 3.17E+13 n = 0.03 E = -1.65 }
1079     R137 : C6H9 + HO2 -> C2H3CHO + A-C3H5 + OH { A = 3.10E+13 n = .00 E = .00 }
1080    
1081     # From LLNL
1082     R138 : C6H9 -> C4H6 + C2H3 { A = 2.50E+13 n = .00 E = 188.28 }
1083    
1084    
1085    
1086     #==========================================================================#
1087     # #
1088     # "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" #
1089     # Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno #
1090     # Combustion and Flame 130:62-82 (2002) #
1091     # #
1092     #==========================================================================#
1093    
1094     # Diacetylene
1095     # -----------
1096    
1097     # From C2H
1098     H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 }
1099    
1100 gblanqu 2.2 H02f: C4H2 -> C4H + H { A = 2.20E+14 n = .00 E = 487.85 }
1101     H03f: C4H2 + H -> C4H + H2 { A = 2.00E+14 n = .00 E = 108.78 }
1102 gblanqu 2.0
1103     # Ceursters, Nguyen, Peeters, Nguyen 2000
1104 gblanqu 2.2 H04f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 }
1105 gblanqu 2.0
1106     # Klippenstein & Miller 2005
1107     # Refitted Rate & TROE form
1108 gblanqu 2.2 H05f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33
1109 gblanqu 2.0 A = 2.30E+45 n = -8.10 E = 10.49
1110     fcA = 0.901 fctA = 12.5
1111     fcB = 0.099 fctB = 10000
1112     fcc = 1.0 fctc = 6674 }
1113 gblanqu 2.2 H06f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 }
1114    
1115     H07f: C4H2 + O -> C3H2 + CO { A = 2.80E+13 n = .00 E = 7.24 }
1116     H08f: C4H2 + O -> C4H2O { A = 4.00E+13 n = .00 E = .00 }
1117     H09f: C4H2 + O2 -> HCCO + HCCO { A = 9.56E+12 n = .00 E = 130.12 }
1118 gblanqu 2.0
1119     # Senosiain, Klippenstein & Miller 2007
1120     H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 }
1121     H11f: C4H2 + OH -> C4H2O + H { A = 3.41E+10 n = 0.31 E = 5.00 }
1122     H12f: C4H2 + OH -> C3H3 + CO { A = 2.11E+23 n = -3.47 E = 31.76 }
1123    
1124    
1125     # Ethynylketene
1126     # -------------
1127    
1128 gblanqu 2.2 H13f: C4H2O + H -> C2H2 + HCCO { A = 5.00E+13 n = .00 E = 12.55 }
1129     H14f: C4H2O + O -> C3H2 + CO2 { A = 1.00E+13 n = .00 E = .00 }
1130     H15f: C4H2O + OH -> CH2CO + HCCO { A = 1.00E+07 n = 2.00 E = 8.37 }
1131 gblanqu 2.0
1132    
1133     # C4H3 radicals
1134     # -------------
1135    
1136 gblanqu 2.2 # Wang 1992 ??
1137     H16f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 }
1138     H17f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 }
1139     H18f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.69 }
1140     H19f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 }
1141     H20f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.90 }
1142     H21f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 }
1143    
1144     # From C2H3
1145     H22f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 }
1146     H23f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
1147     H24f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 }
1148     H25f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
1149     H26f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
1150     H27f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
1151    
1152     H28f: N-C4H3 + O -> C2H2 + HCCO { A = 1.03E+13 n = 0.21 E = -1.79 }
1153     H29f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 }
1154     H30f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 }
1155 gblanqu 2.0
1156    
1157     # Vinylacetylene
1158     # --------------
1159    
1160 gblanqu 2.2 H31f: C4H4 -> C4H2 + H2 { A = 1.30E+15 n = .00 E = 396.14 }
1161     H32f: C4H4 -> C2H2 + C2H2 { A = 3.40E+13 n = .00 E = 322.59 }
1162    
1163 gblanqu 2.0 # Decomposition of C4H4 revisited
1164     # Problem for diffusion flamelets with C2H2+H2C2
1165 gblanqu 2.2 #H30f: C2H3 + C2H -> C4H4 { A = 1.00E+14 n = .00 E = .00 }
1166     #H31f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 }
1167 gblanqu 2.0
1168     # Miller, Klippenstein & Robertson 2000
1169 gblanqu 2.2 H33f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 }
1170 gblanqu 2.0
1171     # Adapted from C2H4 - 3kcal
1172 gblanqu 2.2 H34f: C4H4 + H -> N-C4H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
1173     H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
1174     H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
1175     H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 }
1176     H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 1.03E-01 n = 3.94 E = 51.98 }
1177     H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 5.15E-02 n = 3.94 E = 39.43 }
1178    
1179     # From C2H4
1180     H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 }
1181 gblanqu 2.0
1182     # From C2H2
1183 gblanqu 2.2 #41f: C4H4 + OH -> CH2CO + C2H3 { A = 2.10E+01 n = 3.22 E = -1.76 }
1184     H42f: C4H4 + OH -> A-C3H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
1185 gblanqu 2.0
1186    
1187     # Hexatriyne & Octotetrayne
1188     # -------------------------
1189    
1190     # Reactions of C6H2 & C8H2
1191     # Ceursters, Nguyen, Peeters, Nguyen 2000
1192 gblanqu 2.2 H43f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
1193     H44f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
1194     H45f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
1195     H46f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
1196 gblanqu 2.0
1197     # Estimated
1198 gblanqu 2.2 H47f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 }
1199 gblanqu 2.0
1200     # From C4H2 + OH
1201 gblanqu 2.2 H48 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
1202     H49 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
1203 gblanqu 2.0
1204    
1205    
1206     #==========================================================================#
1207     # #
1208     # "Detailed kinetic modelling of butadiene Oxidation at high temperatures" #
1209     # A. Laskin, H. Wang, C. Law. #
1210     # Int. J. Chem. Kinet. 2000. 32-589 #
1211     # #
1212     #==========================================================================#
1213    
1214    
1215 gblanqu 2.2 # 1,3-Butadiene
1216     # -------------
1217    
1218     # Peukert, Naumann, Braun-unkhoff 2009
1219     B01f: C4H6 -> C2H4 + C2H2 { A = 7.00E+12 n = .00 E = 280.75 }
1220 gblanqu 2.0
1221 gblanqu 2.2 B02f: C2H3 + C2H3 -> C4H6 { A = 1.50E+42 n = -8.84 E = 52.23 }
1222 gblanqu 2.0
1223     # Ismail, Georgievskii, Taatjes, et al. 2007
1224 gblanqu 2.2 # Rate fitted at 1.33bar
1225     B03f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 }
1226 gblanqu 2.0
1227     B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 }
1228    
1229 gblanqu 2.2 #B05f: C4H6 + H -> P-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
1230     #B06f: C4H6 + H -> A-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
1231 gblanqu 2.0
1232     B07f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 }
1233     B08f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 }
1234     B09f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 }
1235    
1236 gblanqu 2.2 # Adapted from C2H4
1237 gblanqu 2.0 # Rate for OH from Vasu, Hanson, et al. 2010 - refitted
1238 gblanqu 2.2 # Rate for O refitted - 8e11 backward
1239     B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
1240     B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 }
1241     B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 }
1242     B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
1243 gblanqu 2.0 B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 }
1244 gblanqu 2.2 B15f: C4H6 + HO2 -> N-C4H5 + H2O2 { A = 1.66E+10 n = 0.36 E = 95.13 }
1245    
1246     # Adapted from C2H4 - 3kcal
1247     B16f: C4H6 + H -> I-C4H5 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
1248     B17f: C4H6 + O -> I-C4H5 + OH { A = 3.56E+14 n = -0.23 E = 28.48 }
1249     B18f: C4H6 + OH -> I-C4H5 + H2O { A = 2.17E+06 n = 2.08 E = 6.58 }
1250     B19f: C4H6 + O2 -> I-C4H5 + HO2 { A = 2.11E+13 n = .00 E = 247.28 }
1251     B20f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 1.03E-01 n = 3.94 E = 39.43 }
1252     B21f: C4H6 + HO2 -> I-C4H5 + H2O2 { A = 8.31E+09 n = 0.36 E = 82.58 }
1253    
1254     # From C3H6 + O (x2)
1255     # Cavallotti, Leonori, Balucani et al. 2014
1256     B22f: C4H6 + O -> CH2CHO + C2H3 { A = 1.62E+09 n = 1.25 E = 2.26 }
1257     B23f: C4H6 + O -> A-C3H4 + CH2O { A = 7.26E+10 n = 0.82 E = 7.65 }
1258    
1259     # From C2H4+O2
1260     B25 : C4H6 + O2 -> A-C3H5 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
1261    
1262    
1263     # 1,2-Butadiene
1264     # -------------
1265    
1266     B26f: D-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
1267     B27f: D-C4H6 + H -> C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
1268    
1269     # HPL from Knyazev & Slagle 2001
1270     B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89
1271     Ai= 4.09E+13 ni= .00 Ei= -1.08
1272     fcA = 0.825 fctA = 1341
1273     fcb = 0.175 fctb = 60000
1274     fcc = 1.0 fctc = 9770 }
1275 gblanqu 2.0
1276 gblanqu 2.2 # Revised using C3H6+H->C2H4+CH3
1277     B29f: D-C4H6 + H -> A-C3H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 }
1278     # Revised using A-C3H4+H->P-C3H4+H
1279     B30f: D-C4H6 + H -> P-C3H4 + CH3 { A = 2.55E+18 n = -1.09 E = 47.84 }
1280    
1281     # Revised based on C3H6+R
1282     B31f: D-C4H6 -> I-C4H5 + H { A = 1.91E+54 n =-11.28 E = 464.83 }
1283     B32f: D-C4H6 + H -> I-C4H5 + H2 { A = 1.42E+04 n = 2.82 E = 14.23 }
1284     B33f: D-C4H6 + O -> I-C4H5 + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
1285     B34f: D-C4H6 + OH -> I-C4H5 + H2O { A = 9.00E+04 n = 2.59 E = 1.74 }
1286     B35f: D-C4H6 + O2 -> I-C4H5 + HO2 { A = 1.17E+12 n = 0.41 E = 162.33 }
1287     B36f: D-C4H6 + CH3 -> I-C4H5 + CH4 { A = 7.00E+13 n = .00 E = 77.40 }
1288    
1289     # From A-C3H4+R
1290     B37f: D-C4H6 + M0 -> S-C4H5 + H + M0 { A = 5.38E+42 n = -6.81 E = 420.61 }
1291     B38f: D-C4H6 + H -> S-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
1292     B39f: D-C4H6 + OH -> S-C4H5 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
1293     B40f: D-C4H6 + CH3 -> S-C4H5 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 }
1294 gblanqu 2.0
1295 gblanqu 2.2 # From A-C3H4 + O
1296     B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
1297 gblanqu 2.0
1298    
1299 gblanqu 2.2 # 2-Butyne
1300     # --------
1301 gblanqu 2.0
1302 gblanqu 2.2 B42f: S-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
1303     B43f: S-C4H6 -> D-C4H6 { A = 3.00E+13 n = .00 E = 280.33 }
1304     B44f: S-C4H6 + H -> D-C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
1305    
1306     # Revised using P-C3H4+H->C2H2+CH3
1307     B45f: S-C4H6 + H -> P-C3H4 + CH3 { A = 1.39E+16 n = -0.36 E = 36.11 }
1308    
1309     # Peukert, Naumann, Braun-unkhoff 2009
1310     B46f: S-C4H6 -> S-C4H5 + H { A = 3.80E+15 n = .00 E = 373.21 }
1311    
1312     # Revised based on C2H6+R
1313     B47f: S-C4H6 + H -> S-C4H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
1314     B48f: S-C4H6 + O -> S-C4H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
1315     B49f: S-C4H6 + OH -> S-C4H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
1316     B50f: S-C4H6 + CH3 -> S-C4H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
1317    
1318     # From C2H2 - Total rate
1319     #B51 : S-C4H6 + O -> C2H3 + CO + CH3 { A = 3.70E+09 n = 1.28 E = 10.34 }
1320     B52 : S-C4H6 + OH -> C2H4 + CO + CH3 { A = 1.86E+03 n = 2.67 E = 0.97 }
1321 gblanqu 2.0
1322    
1323 gblanqu 2.2 # Butadienyl radicals
1324     # -------------------
1325 gblanqu 2.0
1326 gblanqu 2.2 B53f: C2H3 + C2H2 -> N-C4H5 { A = 9.30E+38 n = -8.76 E = 50.21 }
1327     B54f: C2H3 + C2H2 -> I-C4H5 { A = 1.60E+46 n =-10.98 E = 77.82 }
1328 gblanqu 2.0
1329 gblanqu 2.2 B55f: C2H3 + C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 }
1330     B56f: C2H3 + C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 }
1331 gblanqu 2.0
1332 gblanqu 2.2 B57f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 }
1333     B58f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 }
1334 gblanqu 2.0
1335 gblanqu 2.2 B59f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 }
1336     B60f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 }
1337    
1338     B61f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 }
1339     B62f: N-C4H5 + OH -> C4H4 + H2O { A = 2.50E+12 n = .00 E = .00 }
1340     B63f: N-C4H5 + O2 -> C4H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
1341     B64f: N-C4H5 + CH3 -> C4H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 }
1342    
1343     # From C2H3
1344     B66f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
1345     B67 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
1346     B68f: N-C4H5 + O2 -> C2H3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
1347     B69 : N-C4H5 + O2 -> C2H3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
1348    
1349     B70f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 }
1350    
1351     B71f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 }
1352     B72f: I-C4H5 + OH -> C4H4 + H2O { A = 5.00E+12 n = .00 E = .00 }
1353     B73f: I-C4H5 + O2 -> C4H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
1354     B74f: I-C4H5 + CH3 -> C4H4 + CH4 { A = 9.04E+12 n = .00 E = -3.20 }
1355 gblanqu 2.0
1356 gblanqu 2.2 # From A-C3H5
1357     B75f: I-C4H5 + O -> CH2CO + C2H3 { A = 3.17E+13 n = 0.03 E = -1.65 }
1358     B76 : I-C4H5 + O2 -> CH2CO + C2H2 + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
1359     B77f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 3.08E+09 n = 0.37 E = 70.75 }
1360     B78 : I-C4H5 + HO2 -> CH2CO + C2H3 + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
1361    
1362     B79f: S-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 }
1363     B80f: S-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 }
1364    
1365     # From C3H3
1366     #81 : S-C4H5 + O -> C3H2O + CH3 { A = 1.38E+14 n = .00 E = .00 }
1367     B82 : S-C4H5 + O2 -> CH2CO + CH3 + CO { A = 1.70E+05 n = 1.70 E = 6.28 }
1368     B83 : S-C4H5 + HO2 -> C2H2 + CH3 + CO + OH { A = 8.00E+11 n = .00 E = .00 }
1369    
1370     # From C3H3+C3H3
1371     B84f: S-C4H5 + C3H3 -> A1CH3-C7H8 { A = 1.87E+46 n = -9.84 E = 70.31 }
1372     B85f: S-C4H5 + C3H3 -> A1CH3*-C7H7 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
1373 gblanqu 2.0
1374    
1375    
1376     #==========================================================================#
1377     # #
1378     # "A Detailed Chemical Kinetic Reaction Mechanism for #
1379     # n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
1380     # C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
1381     # Combustion and Flame 156:181-199 (2009). #
1382     # #
1383     # LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
1384     # #
1385     #==========================================================================#
1386    
1387    
1388     # ------------------- HIGH TEMPERATURE -------------------- #
1389     # ---------------------- 3 Species ------------------------ #
1390     # --------------------- 17 Reactions ---------------------- #
1391    
1392     # Reactions of N-C6H14
1393    
1394     HX01 : N-C6H14 -> N-C5H11 + CH3 { A = 6.03E+18 n = -0.67 E = 362.13 }
1395     HX02 : N-C6H14 -> N-C4H9 + C2H5 { A = 1.62E+22 n = -1.49 E = 364.80 }
1396     HX03 : N-C6H14 -> N-C3H7 + N-C3H7 { A = 2.62e+22 n = -1.56 E = 367.94 }
1397    
1398     HX04 : N-C6H14 + H -> C6H13 + H2 { A = 6.16E+07 n = 2.10 E = 22.91 }
1399     HX05 : N-C6H14 + O -> C6H13 + OH { A = 1.42E+06 n = 2.56 E = 12.62 }
1400     HX06 : N-C6H14 + OH -> C6H13 + H2O { A = 7.49E+06 n = 2.09 E = -2.61 }
1401     HX07 : N-C6H14 + O2 -> C6H13 + HO2 { A = 1.70E+13 n = 0.20 E = 209.99 }
1402     HX08 : N-C6H14 + HO2 -> C6H13 + H2O2 { A = 6.27E+12 n = 0.21 E = 74.05 }
1403    
1404     # Reactions of C6H13 (lumped)
1405     # Branching ratios 0.2/0.4
1406    
1407     HX09 : C6H13 -> N-C4H9 + C2H4 { A = 3.20E+12 n = 0.13 E = 120.84 }
1408     HX10 : C6H13 -> N-C3H7 + C3H6 { A = 5.52E+12 n = 0.17 E = 125.16 }
1409     HX11 : C6H13 -> C2H5 + C4H8 { A = 2.76E+12 n = 0.17 E = 125.16 }
1410     HX12 : C6H13 -> CH3 + C5H10 { A = 2.76E+12 n = 0.17 E = 125.16 }
1411    
1412     HX13 : C6H13 -> C6H12 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1413    
1414     HX14 : C6H13 + HO2 -> C6H13O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1415     HX15 : C6H13 + CH3O2 -> C6H13O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1416    
1417     # Reactions of C6H13O
1418    
1419     HX16 : C6H13O -> N-C5H11 + CH2O { A = 1.19E+18 n = -1.50 E = 84.44 }
1420     HX17 : C6H13O -> N-C4H9 + CH3CHO { A = 7.16E+22 n = -2.78 E = 96.22 }
1421     HX18 : C6H13O -> N-C3H7 + C2H5 + HCO { A = 4.10E+17 n = -1.31 E = 81.60 }
1422    
1423    
1424    
1425     # ------------------- LOW TEMPERATURE -------------------- #
1426     # ---------------------- 5 Species ----------------------- #
1427     # -------------------- 11 Reactions ---------------------- #
1428    
1429 gblanqu 2.2 /* Commented for now */
1430 gblanqu 2.0
1431     # Formation of ROO
1432    
1433     HX20 : C6H13 + O2 -> C6H13O2 { A = 1.36E+13 n = -0.08 E = 0.87 }
1434     HX21 : C6H13O2 -> C6H13 + O2 { A = 1.71E+23 n = -2.33 E = 158.32 }
1435     HX22 : C6H13O2 -> C6H12OOH { A = 1.83E+05 n = 1.70 E = 80.90 }
1436    
1437     # Reactions of QOOH
1438    
1439     HX23 : C6H12OOH -> C6H13O2 { A = 7.53E+04 n = 1.25 E = 24.89 }
1440     HX24 : C6H12OOH -> C6H12 + HO2 { A = 4.01E+00 n = 3.28 E = 53.36 }
1441     HX25 : C6H12OOH -> C6H12O + OH { A = 1.33E+12 n = -0.74 E = 42.56 }
1442     HX26 : C6H12OOH + O2 -> C6H13O4 { A = 7.71E+12 n = -0.01 E = -0.06 }
1443    
1444     # Reactions of O2QOOH
1445    
1446     HX27 : C6H13O4 -> C6H12OOH + O2 { A = 2.31E+21 n = -1.97 E = 153.05 }
1447     HX28 : C6H13O4 -> OC6H11OOH + OH { A = 6.47E+09 n = 0.18 E = 83.01 }
1448    
1449     # Reactions of OQ'OOH
1450     # all products lumped
1451    
1452     HX29: OC6H11OOH -> C5H10 + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
1453    
1454     # Reactions of QO
1455     # all products lumped
1456    
1457     HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
1458 gblanqu 2.2 /**/
1459 gblanqu 2.0
1460    
1461     #==========================================================================#
1462     # #
1463     # "A Comprehensive Modeling Study of n-Heptane Oxidation" #
1464     # Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. #
1465     # Combustion and Flame 114:149-177 (1998). #
1466     # #
1467     # UCRL-WEB-204236 - Review and release date: May 19, 2004. #
1468     # #
1469     #==========================================================================#
1470    
1471    
1472     # ------------------- HIGH TEMPERATURE -------------------- #
1473     # ---------------------- 3 Species ------------------------ #
1474     # --------------------- 19 Reactions ---------------------- #
1475    
1476     # Reactions of N-C7H16
1477    
1478     # Rates from LLNL
1479     # Multiplied by 3 to match overall decomp rate from exp
1480     # (Davidson, Oehlschlaeger, Hanson 2007)
1481     HP01 : N-C7H16 -> N-C6H13 + CH3 { A = 8.79E+73 n =-16.61 E = 497.48 }
1482     HP02 : N-C7H16 -> N-C5H11 + C2H5 { A = 2.43E+78 n =-17.62 E = 503.75 }
1483     HP03 : N-C7H16 -> N-C4H9 + N-C3H7 { A = 4.26E+78 n =-17.71 E = 505.01 }
1484    
1485     HP04 : N-C7H16 + H -> C7H15 + H2 { A = 9.90E+07 n = 2.06 E = 22.98 }
1486     HP05 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 }
1487     HP06 : N-C7H16 + OH -> C7H15 + H2O { A = 9.68E+06 n = 2.08 E = -2.73 }
1488     HP07 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 }
1489     HP08 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 }
1490    
1491     # Reactions of C7H15 (lumped)
1492     # Branching ratios 0.17/0.33/0.17
1493     # NEW Branching ratios from OH rate about the same at 1000K
1494    
1495     HP09 : C7H15 -> N-C5H11 + C2H4 { A = 2.72E+12 n = 0.13 E = 120.84 }
1496     HP10 : C7H15 -> N-C4H9 + C3H6 { A = 4.55E+12 n = 0.17 E = 125.16 }
1497     HP11 : C7H15 -> N-C3H7 + C4H8 { A = 2.28E+12 n = 0.17 E = 125.16 }
1498     HP12 : C7H15 -> C2H5 + C5H10 { A = 2.35E+12 n = 0.17 E = 125.16 }
1499     HP13 : C7H15 -> CH3 + C6H12 { A = 2.28E+12 n = 0.17 E = 125.16 }
1500    
1501     HP14 : C7H15 -> C7H14 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1502    
1503     HP15 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1504     HP16 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1505    
1506     # Reactions of C7H15O (lumped)
1507    
1508     HP17 : C7H15O -> N-C5H11 + CH3CHO { A = 8.92E+19 n = -2.03 E = 87.88 }
1509     HP18 : C7H15O -> N-C4H9 + C2H5 + HCO { A = 2.23E+15 n = -0.70 E = 77.85 }
1510     HP19 : C7H15O -> N-C3H7 + N-C3H7 + HCO { A = 6.18E+16 n = -1.36 E = 77.48 }
1511    
1512    
1513     # ------------------- LOW TEMPERATURE -------------------- #
1514     # ---------------------- 5 Species ----------------------- #
1515     # -------------------- 11 Reactions ---------------------- #
1516    
1517 gblanqu 2.1 /* Commented for now */
1518 gblanqu 2.0
1519     # Formation of ROO
1520    
1521     HP20: C7H15 + O2 -> C7H15O2 { A = 1.68E+13 n = -0.11 E = 1.01 }
1522     HP21: C7H15O2 -> C7H15 + O2 { A = 1.92E+22 n = -2.11 E = 156.08 }
1523     HP22: C7H15O2 -> C7H14OOH { A = 1.88E+05 n = 1.68 E = 79.51 }
1524    
1525     # Reactions of QOOH
1526    
1527     HP23: C7H14OOH -> C7H15O2 { A = 7.64E+05 n = 0.91 E = 25.45 }
1528     HP24: C7H14OOH -> C7H14 + HO2 { A = 5.85E+03 n = 2.40 E = 64.08 }
1529     HP25: C7H14OOH -> C7H14O + OH { A = 3.97E-10 n = 5.69 E = 1.57 }
1530     HP26: C7H14OOH + O2 -> C7H15O4 { A = 1.51E+13 n = -0.09 E = 0.53 }
1531    
1532     # Reactions of O2QOOH
1533    
1534     HP27: C7H15O4 -> C7H14OOH + O2 { A = 1.71E+22 n = -2.13 E = 155.32 }
1535     HP28: C7H15O4 -> OC7H13OOH + OH { A = 4.25E+10 n = -0.11 E = 81.48 }
1536    
1537     # Reactions of OQ'OOH
1538     # all products lumped
1539    
1540     HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
1541    
1542     # Reactions of QO
1543     # all products lumped
1544    
1545 gblanqu 2.1 HP30: C7H14O + OH -> N-C5H11 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
1546     /**/
1547 gblanqu 2.0
1548    
1549    
1550     #==========================================================================#
1551     # #
1552     # "A Detailed Chemical Kinetic Reaction Mechanism for #
1553     # n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
1554     # C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
1555     # Combustion and Flame 156:181-199 (2009). #
1556     # #
1557     # LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
1558     # #
1559     #==========================================================================#
1560    
1561 gblanqu 2.2
1562 gblanqu 2.0 # H-abs by H from Cartensen & Dean 2009
1563     # H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011
1564     # Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008
1565     # -> individual rates rescaled with same branching ratios
1566    
1567     # ------------------- HIGH TEMPERATURE -------------------- #
1568     # ---------------------- 3 Species ------------------------ #
1569     # --------------------- 73 Reactions ---------------------- #
1570    
1571     # Reactions of N-C12H26
1572    
1573     DD01 : N-C12H26 -> N-C10H21 + C2H5 { A = 1.68E+24 n = -2.11 E = 368.84 }
1574     DD02 : N-C12H26 -> N-C9H19 + N-C3H7 { A = 2.46E+24 n = -2.12 E = 371.27 }
1575     DD03 : N-C12H26 -> N-C8H17 + N-C4H9 { A = 1.21E+24 n = -2.07 E = 369.64 }
1576     DD04 : N-C12H26 -> N-C7H15 + N-C5H11 { A = 1.13E+24 n = -2.06 E = 369.58 }
1577     DD05 : N-C12H26 -> N-C6H13 + N-C6H13 { A = 2.59E+24 n = -2.12 E = 369.69 }
1578    
1579     DD06 : N-C12H26 + H -> C12H25 + H2 { A = 3.59E+08 n = 1.97 E = 23.16 }
1580     DD07 : N-C12H26 + O -> C12H25 + OH { A = 3.97E+05 n = 2.76 E = 9.19 }
1581     DD08 : N-C12H26 + OH -> C12H25 + H2O { A = 2.18E+07 n = 2.05 E = -2.95 }
1582     DD09 : N-C12H26 + O2 -> C12H25 + HO2 { A = 1.05E+14 n = 0.10 E = 209.77 }
1583     DD10 : N-C12H26 + HO2 -> C12H25 + H2O2 { A = 2.86E+13 n = 0.11 E = 73.93 }
1584    
1585     # Reactions of C12H25 (lumped)
1586     # Branching ratios 0.09/.18
1587     # NEW Branching ratios from OH rate about same at 1000K
1588    
1589     DD11 : C12H25 -> N-C10H21 + C2H4 { A = 1.44E+12 n = 0.13 E = 120.84 }
1590     DD12 : C12H25 -> N-C9H19 + C3H6 { A = 2.48E+12 n = 0.17 E = 125.16 }
1591     DD13 : C12H25 -> N-C8H17 + C4H8 { A = 2.48E+12 n = 0.17 E = 125.16 }
1592     DD14 : C12H25 -> N-C7H15 + C5H10 { A = 1.24E+12 n = 0.17 E = 125.16 }
1593     DD15 : C12H25 -> N-C6H13 + C6H12 { A = 1.24E+12 n = 0.17 E = 125.16 }
1594     DD16 : C12H25 -> N-C5H11 + C7H14 { A = 1.24E+13 n = 0.17 E = 125.16 }
1595     DD17 : C12H25 -> N-C4H9 + C8H16 { A = 1.24E+13 n = 0.17 E = 125.16 }
1596     DD18 : C12H25 -> N-C3H7 + C9H18 { A = 1.24E+12 n = 0.17 E = 125.16 }
1597     DD19 : C12H25 -> C2H5 + C10H20 { A = 1.24E+12 n = 0.17 E = 125.16 }
1598    
1599     DD20 : C12H25 -> C12H24 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1600    
1601     DD21 : C12H25 + HO2 -> C12H25O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1602     DD22 : C12H25 + CH3O2 -> C12H25O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1603    
1604     # Reactions of C12H25O
1605    
1606     DD23 : C12H25O -> N-C10H21 + CH3CHO { A = 4.35E+08 n = 1.31 E = 64.79 }
1607     DD24 : C12H25O -> N-C9H19 + C2H5 + HCO { A = 8.37E+18 n = -1.84 E = 82.98 }
1608     DD25 : C12H25O -> N-C8H17 + N-C3H7 + HCO { A = 9.83E+44 n = -9.70 E = 134.38 }
1609     DD26 : C12H25O -> N-C7H15 + N-C4H9 + HCO { A = 8.35E+61 n =-14.50 E = 179.77 }
1610     DD27 : C12H25O -> N-C6H13 + N-C5H11 + HCO { A = 4.63E+64 n =-15.38 E = 182.82 }
1611    
1612     # Reactions of C12H24 (lumped)
1613    
1614     DD28 : C12H24 -> N-C9H19 + A-C3H5 { A = 9.53E+15 n = -0.18 E = 298.01 }
1615     DD32 : C12H24 -> N-C8H17 + C4H7 { A = 1.87E+15 n = 0.04 E = 296.85 }
1616     DD31 : C12H24 -> N-C7H15 + C5H9 { A = 1.50E+15 n = -0.02 E = 297.10 }
1617     DD30 : C12H24 -> N-C5H11 + C7H13 { A = 2.08E+15 n = -0.04 E = 297.23 }
1618     DD29 : C12H24 -> N-C4H9 + C8H15 { A = 1.51E+13 n = 0.52 E = 294.52 }
1619    
1620     DD33 : C12H24 + H -> C12H23 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1621     DD34 : C12H24 + OH -> C12H23 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1622    
1623     # Reactions of C12H23 (lumped)
1624    
1625     DD35 : C12H23 -> C10H19 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1626     DD36 : C12H23 -> C9H17 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1627     DD37 : C12H23 -> C8H15 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1628     DD38 : C12H23 -> C7H13 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1629     DD39 : C12H23 -> C5H9 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1630     DD40 : C12H23 -> C4H7 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
1631     DD41 : C12H23 -> A-C3H5 + C9H18 { A = 1.38E+13 n = 0.17 E = 125.16 }
1632     DD42 : C12H23 -> C2H3 + C10H20 { A = 1.38E+13 n = 0.17 E = 125.16 }
1633    
1634    
1635    
1636    
1637     # -------------------- LOW TEMPERATURE -------------------- #
1638     # ----------------------- 10 Species ---------------------- #
1639     # ---------------------- 21 Reactions --------------------- #
1640 gblanqu 2.2 /**/
1641 gblanqu 2.0 # Reactions of C12H25O2
1642     # Backward rate reduced (x1/6)
1643     # to mimic lumping of peroxy species
1644    
1645     DD50 : C12H25 + O2 -> C12H25O2 { A = 9.52E+12 n = -0.04 E = 0.23 }
1646     DD51 : C12H25O2 -> C12H25 + O2 { A = 1.52E+22 n = -2.31 E = 156.59 }
1647     DD52 : C12H25O2 -> C12H24OOH { A = 1.13E+06 n = 1.46 E = 80.17 }
1648     DD53 : C12H24OOH -> C12H25O2 { A = 4.47E+21 n = -3.86 E = 58.11 }
1649    
1650     # Reactions of C12H24OOH
1651    
1652     DD54 : C12H24OOH -> C12H24 + HO2 { A = 2.21E+14 n = -0.81 E = 84.74 }
1653     DD55 : C12H24OOH -> C12H24O + OH { A = 3.25E-11 n = 5.92 E = -7.84 }
1654     DD56 : C12H24OOH + O2 -> C12H25O4 { A = 1.32E+13 n = -0.08 E = 0.47 }
1655    
1656     # Reactions of C12H25O4
1657    
1658     DD57 : C12H25O4 -> C12H24OOH + O2 { A = 1.92E+23 n = -2.42 E = 157.60 }
1659     DD58 : C12H25O4 -> C12H24O3 + OH { A = 1.28E+07 n = 0.89 E = 72.18 }
1660    
1661     # Reactions of C12H24O3
1662     # lump all decomposition pathways
1663    
1664     DD59 : C12H24O3 -> N-C8H17 + CH3CHO + CH2CO + OH{ A = 8.95E+14 n = 0.32 E = 171.10 }
1665    
1666     # Reactions of C12H24O
1667     # lump all decomposition pathways
1668    
1669     DD60 : C12H24O + OH -> N-C8H17 + C2H4 + CH2CO + H2O{ A = 3.09E+13 n = -0.27 E = 1.61 }
1670    
1671     # Reactions of C8H17O2
1672    
1673     DD61 : N-C8H17 + O2 -> C8H17O2 { A = 1.65E+22 n = -2.85 E = 19.78 }
1674     DD62 : C8H17O2 -> N-C8H17 + O2 { A = 2.48E+21 n = -1.94 E = 150.73 }
1675     DD63 : C8H17O2 -> C8H16OOH { A = 1.11E+06 n = 1.40 E = 79.77 }
1676    
1677     # Reactions of C8H16OOH
1678    
1679     DD64 : C8H16OOH -> C8H16O + OH { A = 3.07E+02 n = 2.15 E = 24.57 }
1680     DD65 : C8H16OOH -> C8H16 + HO2 { A = 5.11E+06 n = 1.40 E = 70.08 }
1681     DD66 : C8H16OOH + O2 -> C8H17O4 { A = 1.16E+11 n = 0.53 E = -3.58 }
1682    
1683     # Reactions of C8H17O4/C8H16O3
1684    
1685     DD67 : C8H17O4 -> C8H16OOH + O2 { A = 1.37E+23 n = -2.37 E = 157.49 }
1686     DD68 : C8H17O4 -> C8H16O3 + OH { A = 9.98E+06 n = 1.02 E = 83.92 }
1687     DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 }
1688    
1689     DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 }
1690 gblanqu 2.2 /**/
1691 gblanqu 2.0
1692    
1693    
1694     #==========================================================================#
1695     # #
1696     # Additional n-alkyl mechanism #
1697     # (based on) #
1698     # Lawrence Livermore n-Alkanes Mechanism - ver 2 #
1699     # #
1700     #==========================================================================#
1701    
1702    
1703     # ------------------- HIGH TEMPERATURE -------------------- #
1704     # ---------------------- 21 Species ----------------------- #
1705     # --------------------- 70 Reactions ---------------------- #
1706    
1707     # H-abstractions from Miller & Klippenstein 2013 - HPL
1708     # p -> { A = 1.78E+08 n = 1.63 E = 144.24 }
1709     # Beta scissions from Ratkiewicz & Truong 2012 - HPL
1710     # p -> { A = 1.60E+13 n = 0.13 E = 120.84 }
1711     # st -> { A = 1.38E+13 n = 0.17 E = 125.16 }
1712     # H-abstraction for alkane from Cartensen & Dean 2009
1713     # p -> { A = 1.40E+07 n = 1.97 E = 34.31 }
1714     # s -> { A = 3.80E+07 n = 1.86 E = 23.43 }
1715 gblanqu 2.2 # N-alkene decomposition from Manion & Awan 2015
1716     # { A = 3.39E+15 n = .00 E = 302.40 }
1717 gblanqu 2.0
1718    
1719     # Decyl radical
1720     # -------------
1721    
1722     # Reactions of N-C10H21
1723    
1724     NC01 : N-C10H21 -> N-C8H17 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1725     NC02 : N-C10H21 -> C10H20 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1726    
1727     # Reactions of C10H20
1728    
1729 gblanqu 2.2 NC03 : C10H20 -> N-C7H15 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1730 gblanqu 2.0
1731     NC04 : C10H20 + H -> C10H19 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1732     NC05 : C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1733    
1734     # Reactions of C10H19 (lumped)
1735    
1736     NC06 : C10H19 -> C8H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1737     NC07 : C10H19 -> C7H13 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1738     NC08 : C10H19 -> C6H11 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1739     NC09 : C10H19 -> C5H9 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1740     NC10 : C10H19 -> C4H7 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1741     NC11 : C10H19 -> A-C3H5 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1742     NC12 : C10H19 -> C2H3 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
1743    
1744    
1745     # Nonyl radical
1746     # -------------
1747    
1748     # Reactions of N-C9H19
1749    
1750     NC13 : N-C9H19 -> N-C7H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1751     NC14 : N-C9H19 -> C9H18 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1752    
1753     # Reactions of C9H18
1754    
1755 gblanqu 2.2 NC15 : C9H18 -> N-C6H13 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1756 gblanqu 2.0
1757     NC16 : C9H18 + H -> C9H17 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1758     NC17 : C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1759    
1760     # Reactions of C9H17 (lumped)
1761    
1762     NC18 : C9H17 -> C7H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1763     NC19 : C9H17 -> C6H11 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1764     NC20 : C9H17 -> C5H9 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1765     NC21 : C9H17 -> C4H7 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1766     NC22 : C9H17 -> A-C3H5 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1767     NC23 : C9H17 -> C2H3 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1768    
1769    
1770     # Octyl radical
1771     # -------------
1772    
1773     # Reactions of N-C8H17
1774    
1775     NC24 : N-C8H17 -> N-C6H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1776     NC25 : N-C8H17 -> C8H16 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1777    
1778     # Reactions of C8H16
1779    
1780 gblanqu 2.2 NC26 : C8H16 -> N-C5H11 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1781 gblanqu 2.0
1782     NC27 : C8H16 + H -> C8H15 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1783     NC28 : C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1784    
1785     # Reactions of C8H15 (lumped)
1786    
1787     NC29 : C8H15 -> C6H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1788     NC30 : C8H15 -> C5H9 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1789     NC31 : C8H15 -> C4H7 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1790     NC32 : C8H15 -> A-C3H5 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1791     NC33 : C8H15 -> C2H3 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1792    
1793    
1794     # Heptyl radical
1795     # --------------
1796    
1797     # Reactions of N-C7H15
1798    
1799     NC34 : N-C7H15 -> N-C5H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1800     NC35 : N-C7H15 -> C7H14 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1801    
1802     # Reactions of C7H14
1803    
1804 gblanqu 2.2 NC36 : C7H14 -> N-C4H9 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1805 gblanqu 2.0
1806     NC37 : C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1807     NC38 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1808    
1809     # Reactions of C7H13 (lumped)
1810    
1811     NC39 : C7H13 -> C5H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1812     NC40 : C7H13 -> C4H7 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1813     NC41 : C7H13 -> A-C3H5 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1814     NC42 : C7H13 -> C2H3 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1815    
1816    
1817     # Hexyl radical
1818     # -------------
1819    
1820     # Reactions of N-C6H13
1821    
1822     NC43 : N-C6H13 -> N-C4H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1823     NC44 : N-C6H13 -> C6H12 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1824    
1825     # Reactions of C6H12
1826    
1827     NC45 : C6H12 -> N-C3H7 + A-C3H5 { A = 8.52E+26 n = -3.39 E = 320.10 }
1828    
1829     NC46 : C6H12 + H -> C6H11 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1830     NC47 : C6H12 + OH -> C6H11 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1831    
1832     # Reactions of C6H11 (lumped)
1833    
1834     NC48 : C6H11 -> C4H7 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1835     NC49 : C6H11 -> A-C3H5 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1836     NC50 : C6H11 -> C2H3 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1837    
1838    
1839     # Pentyl radical
1840     # --------------
1841    
1842     # Reactions of N-C5H11
1843    
1844     NC51 : N-C5H11 -> N-C3H7 + C2H4 { A = 3.24E+12 n = 0.32 E = 120.53 }
1845     NC52 : N-C5H11 -> C3H6 + C2H5 { A = 1.15E+01 n = 3.03 E = 64.07 }
1846     NC53 : N-C5H11 -> C5H10 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1847    
1848     # Reactions of C5H10
1849    
1850 gblanqu 2.2 NC54 : C5H10 -> A-C3H5 + C2H5 { A = 3.39E+15 n = .00 E = 302.40 }
1851 gblanqu 2.0
1852     NC55 : C5H10 + H -> C5H9 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1853     NC56 : C5H10 + OH -> C5H9 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1854    
1855     # Reactions of C5H9 (lumped)
1856    
1857     NC57 : C5H9 -> A-C3H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1858     NC58 : C5H9 -> C2H3 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1859    
1860    
1861     # Butyl radical
1862     # -------------
1863    
1864     # Reactions of N-C4H9
1865    
1866     NC59 : N-C4H9 -> C2H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1867     NC60 : N-C4H9 -> C4H8 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1868    
1869     # Reactions of C4H8 reactions
1870    
1871 gblanqu 2.2 # Manion, Awan 2015
1872     NC61 : C4H8 -> A-C3H5 + CH3 { A = 3.39E+15 n = .00 E = 302.40 }
1873     NC62 : C4H8 + H -> C3H6 + CH3 { A = 1.05E+09 n = 1.40 E = 3.04 }
1874     NC63 : C4H8 + H -> C2H5 + C2H4 { A = 9.02E+08 n = 1.40 E = 9.66 }
1875 gblanqu 2.0
1876 gblanqu 2.2 NC64 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1877     NC65 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1878 gblanqu 2.0
1879     # Reactions of C4H7
1880    
1881 gblanqu 2.2 NC66 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 }
1882     NC67 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 }
1883 gblanqu 2.0
1884 gblanqu 2.2 NC68 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 }
1885     NC69 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 }
1886     NC70 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 }
1887 gblanqu 2.0
1888 gblanqu 2.2 NC71 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1889     NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1890 gblanqu 2.0
1891    
1892    
1893    
1894     #==========================================================================#
1895     # #
1896     # M. Mehl, H. J. Curran, W. J. Pitz, and C. K. Westbrook, 2009 #
1897     # LLNL-MI-421507 - Review and release date: December 16, 2009 #
1898     # #
1899     #==========================================================================#
1900    
1901    
1902     # ------------------- HIGH TEMPERATURE -------------------- #
1903     # ---------------------- 15 Species ----------------------- #
1904     # --------------------- 73 Reactions ---------------------- #
1905    
1906     # Reactions of I-C8H18
1907    
1908     IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 6.18E+25 n = -2.46 E = 350.24 }
1909     IC01 : I-C8H18 -> T-C4H8 + I-C3H7 + CH3 { A = 2.46E+23 n = -2.01 E = 348.95 }
1910     IC02 : I-C8H18 -> 2 T-C4H9 { A = 7.83E+29 n = -3.93 E = 352.08 }
1911    
1912     IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 9.08E+00 n = 4.12 E = 7.45 }
1913     IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 4.69E+03 n = 3.19 E = 4.52 }
1914     IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 2.70E+05 n = 2.43 E = -4.04 }
1915     IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 }
1916     IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 }
1917     IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 }
1918     IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 9.85E+10 n = 0.73 E = 70.89 }
1919    
1920     # Reactions of C-C8H17
1921    
1922     IC10 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 }
1923     IC11 : C-C8H17 -> T-C4H9 + T-C4H8 { A = 4.28E+22 n = -2.81 E = 127.70 }
1924     IC12 : C-C8H17 -> T-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 }
1925    
1926     IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1927     IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1928    
1929     # Reactions of D-C8H17O
1930    
1931     IC15 : D-C8H17O -> T-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 }
1932     IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 }
1933     IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 }
1934    
1935     # Reactions of Y-C7H15
1936    
1937     IC18 : Y-C7H15 -> T-C4H9 + C3H6 { A = 5.14E+23 n = -2.93 E = 131.78 }
1938     IC19 : Y-C7H15 -> T-C4H8 + I-C3H7 { A = 5.87E+21 n = -2.57 E = 136.80 }
1939     IC20 : Y-C7H15 -> Y-C7H14 + H { A = 6.13E+13 n = 0.03 E = 153.44 }
1940    
1941     # Reactions of Y-C7H14
1942    
1943     IC21 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 3.98E+26 n = -3.48 E = 320.14 }
1944     IC22 : Y-C7H14 -> T-C4H7 + I-C3H7 { A = 5.29E+24 n = -2.55 E = 317.38 }
1945    
1946     IC23 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 }
1947 gblanqu 2.2 IC24 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 6.46E-09 n = 6.18 E = -41.33 }
1948 gblanqu 2.0
1949     # Reactions of X-C7H13
1950    
1951     IC25 : X-C7H13 -> T-C4H9 + A-C3H4 { A = 8.71E+21 n = -2.43 E = 249.07 }
1952     IC26 : X-C7H13 -> T-C4H8 + T-C3H5 { A = 6.32E+18 n = -1.80 E = 182.42 }
1953     IC27 : X-C7H13 -> T-C4H7 + C3H6 { A = 2.10E+16 n = -1.09 E = 74.56 }
1954    
1955     #C28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 }
1956    
1957     # Reactions of T-C4H9
1958    
1959     # Ratkeiwicz 2011 (x0.5 for lumping)
1960     IC29 : T-C4H9 -> C3H6 + CH3 { A = 3.30E+12 n = 0.37 E = 128.58 }
1961    
1962     IC30 : T-C4H9 -> T-C4H8 + H { A = 5.35E+10 n = 1.06 E = 137.99 }
1963    
1964     #C31 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1965     #C32 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1966    
1967     # Reactions of T-C4H9O
1968    
1969     #C33 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 }
1970     #C34 : T-C4H9O -> I-C3H7 + CH2O { A = 7.25E+39 n = -7.59 E = 140.03 }
1971     #C35 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 }
1972    
1973     # Reactions of T-C4H8
1974     # (not lumped)
1975    
1976     IC36 : T-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 }
1977     IC37 : T-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 }
1978    
1979     IC38 : T-C4H8 + H -> T-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 }
1980     IC39 : T-C4H8 + O -> T-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 }
1981     IC40 : T-C4H8 + OH -> T-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 }
1982     IC41 : T-C4H8 + CH3 -> T-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 }
1983     IC42 : T-C4H8 + HO2 -> T-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 }
1984    
1985     #C43 : T-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 }
1986     #C44 : T-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 }
1987    
1988     # Reactions of T-C4H7
1989     # (not lumped)
1990    
1991     IC45 : T-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 }
1992    
1993     #C46 : T-C4H7 + O -> I-C3H5CHO + H { A = 6.03E+13 n = .00 E = .00 }
1994     #C47 : T-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 }
1995     #C48 : T-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 }
1996     #C49 : T-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 }
1997     #C50 : T-C4H7 + HO2 -> T-C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1998    
1999     # Reactions of T-C4H7O
2000     # (not lumped)
2001    
2002     #C51 : T-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 }
2003     #C52 : T-C4H7O -> T-C3H5 + CH2O { A = 2.93E+21 n = -2.39 E = 148.91 }
2004     #C53 : T-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 }
2005    
2006     # Reactions of I-C3H5CHO
2007     # (not lumped)
2008    
2009     #C54 : I-C3H5CHO -> T-C3H5 + HCO { A = 3.05E+23 n = -2.37 E = 415.22 }
2010    
2011     #C55 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 }
2012     #C56 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 }
2013     #C57 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 }
2014     #C58 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 }
2015     #C59 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 }
2016    
2017     # Reactions of CH3COCH3
2018     # Revised from LLNL-NC16
2019     # (not lumped)
2020    
2021     IC60 : CH3COCH3 -> 2 CH3 + CO { A = 1.22E+23 n = -1.99 E = 351.25 }
2022    
2023     IC61 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 2.30E+05 n = 2.72 E = 26.19 }
2024     IC62 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 5.13E+11 n = 0.21 E = 20.46 }
2025     IC63 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 3.38E+07 n = 1.74 E = 3.47 }
2026     IC64 : CH3COCH3 + O2 -> CH2CO + CH3 + HO2 { A = 6.03E+13 n = .00 E = 202.92 }
2027     IC65 : CH3COCH3 + CH3 -> CH2CO + CH3 + CH4 { A = 3.96E+11 n = .00 E = 40.94 }
2028     IC66 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 }
2029    
2030    
2031    
2032     #==========================================================================#
2033     # #
2034     # Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 #
2035     # Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 #
2036     # Robinson & Lindstedt, Comb. Flame, 2011, 158, 666-686 #
2037     # #
2038     #==========================================================================#
2039    
2040    
2041     # Cyclopentadiene
2042     # ---------------
2043    
2044     # Robinson & Lindstedt 2011
2045     CP01f: C5H6 -> C5H5 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
2046     CP02f: C5H6 + H -> C5H5 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
2047    
2048     CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 7.74E+36 n = -6.81 E = 137.60 }
2049    
2050     CP04f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
2051     CP05f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
2052     CP06f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
2053     CP07f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
2054     CP08f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
2055    
2056     # From CH4 + ?? (x0.5)
2057     CP09f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 5.55E+04 n = 2.02 E = 13.17 }
2058     CP10f: C5H6 + A-C3H5 -> C5H5 + C3H6 { A = 2.15E+01 n = 3.31 E = 106.79 }
2059     CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 7.30E+10 n = 0.76 E = 63.51 }
2060    
2061    
2062     # Cyclopentadienyl radical
2063     # ------------------------
2064    
2065     # Moskaleva & Lin 2000
2066     # Knyazev & Slagle 2002
2067     CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 175.80 }
2068    
2069     # Melius, Colvin, Marinov, Pitz, & Senkan 1996
2070     # Sharma & Green 2009 - Rate fitted at P=1bar
2071     # PRODUCTS TO BE CHECKED - Should be benzene?
2072     CP17 : C5H5 + CH3 -> C5H4CH2 + 2H { A = 4.91E+31 n = -4.85 E = 103.65 }
2073    
2074     # Murakami et al. 2003 - Total rate
2075     # Kislov & Mebel - Branching ratio
2076     CP18 : C5H5 + C5H5 -> A2-C10H8 + 2H { A = 6.39E+29 n = -4.03 E = 147.30 }
2077    
2078     # Robinson & Lindstedt 2011
2079     # estimated
2080     CP19f: C5H5 + C5H5 -> C9H7 + CH3 { A = 2.50E+12 n = .00 E = 40.00 }
2081    
2082     # Kislov & Mebel 2008 - Full entrance rate
2083     CP20 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 }
2084    
2085     # Robinson & Lindstedt 2011
2086     CP21f: C5H5 + O -> N-C4H5 + CO { A = 1.27E+14 n = 0.26 E = 16.50 }
2087     CP22f: C5H5 + OH -> C4H6 + CO { A = 8.53E+13 n = 0.25 E = 18.20 }
2088     CP23f: C5H5 + OH -> C5H5O + H { A = 1.11E+05 n = 1.90 E = 138.60 }
2089     CP24f: C5H5 + O2 -> C5H4O + OH { A = 9.11E+15 n = -2.21 E = 10.20 }
2090     CP25f: C5H5 + O2 -> C5H5O + O { A = 4.37E+03 n = 2.40 E = 211.50 }
2091     CP26f: C5H5 + HO2 -> C5H5O + OH { A = 6.86E+13 n = 0.25 E = 21.30 }
2092    
2093    
2094     # Cyclopentadienoxy radical
2095     # -------------------------
2096    
2097     # Robinson & Lindstedt 2011
2098     CP27 : C5H5O -> C5H4O + H { A = 8.18E+16 n = -2.32 E = 36.50 }
2099     CP28 : C5H5O -> N-C4H5 + CO { A = 2.15E+64 n =-15.14 E = 278.00 }
2100    
2101     # 1/3 rate from CH3O
2102     CP29f: C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 }
2103     CP30f: C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 }
2104     CP31f: C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 }
2105     CP32f: C5H5O + O2 -> C5H4O + HO2 { A = 7.22E+09 n = .00 E = 7.32 }
2106    
2107    
2108     # Cyclopentadienone
2109     # -----------------
2110    
2111     # Wang & Brezinsky 1998
2112     # Ristori et al. 2001
2113     # (products guessed)
2114     CP33 : C5H4O -> 2 C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
2115     CP34 : C5H4O -> C4H4 + CO { A = 5.00E+11 n = .00 E = 221.80 }
2116    
2117     # From C2H4+R, C3H6+H
2118     # (products guessed)
2119     CP35 : C5H4O + H -> C2H3 + C2H2 + CO { A = 2.67E+12 n = 0.47 E = 22.72 }
2120     CP36 : C5H4O + O -> C3H3 + HCO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
2121    
2122    
2123    
2124     #==========================================================================#
2125     # #
2126     # "Detailed kinetic modeling of benzene and toluene oxidation #
2127     # at high temperatures" #
2128     # Zoran M. Djurisic - Master's Thesis #
2129     # http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ #
2130     # #
2131     #==========================================================================#
2132    
2133    
2134     # Benzene
2135     # -------
2136    
2137     # Miller & Klippenstein 2003 (1bar)
2138     # Updated to include HPL from Harding et al. 2005
2139     BN00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 }
2140    
2141     # Mebel & Lin 1997
2142     BN01f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 }
2143    
2144     # Lindsted & Skevis 1994
2145     BN02f: A1-C6H6 + O -> A1--C6H5 + OH { A = 2.00E+13 n = .00 E = 61.50 }
2146    
2147     # Seta, Nakajima & Miyoshi 2006
2148     BN03f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 }
2149     BN04f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 }
2150    
2151     # From C2H4 + O2 (x1.5)
2152     # Hua, Ruscic, Wang 2005
2153     # Backward ~ 2e12
2154     BN05f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 }
2155    
2156     # Taatjes, Wang, et al. 2010
2157     # Refitted
2158     BN06f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 }
2159     BN07f: A1-C6H6 + O -> A1OH-C6H6O { A = 1.53E+10 n = 0.92 E = 13.79 }
2160     BN08f: A1-C6H6 + O -> C5H6 + CO { A = 1.53E+17 n = -0.89 E = 64.89 }
2161    
2162    
2163     # Phenyl radical
2164     # --------------
2165    
2166     # Wang et al. 2000
2167     BN09f: A1--C6H5 + M9 -> O-C6H4 + H + M9 { A = 1.00E+84 n =-18.87 E = 376.98
2168     Ai= 4.30E+12 ni= 0.62 Ei= 323.43
2169     fcA = 0.098 fctA = 696
2170     fcb = 0.902 fctb = 358
2171     fcc = 1.0 fctc = 3856 }
2172    
2173     # da Silva, Chen & Bozzelli 2007
2174     # From 3/4-methylphenyl + O2
2175     BN10f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2176    
2177     # Frank, Herzler, Just & Wahl 1994
2178     BN11f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 }
2179     BN12f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 }
2180    
2181     BN13f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 }
2182     BN14f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 }
2183    
2184     # Tokmakov & Lin 1999/2002
2185     BN15f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 }
2186    
2187    
2188     # Phenol
2189     # ------
2190    
2191     # Xu & Lin 2006
2192     # Rates for 1 atm
2193     # Formation of CO x0.765 to better match Horn & Roy 1989
2194     BN16f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 }
2195     BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2196    
2197     # From CH3OH+R
2198     BN18f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 }
2199     BN19f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 }
2200     BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 }
2201    
2202     # Brezinsky et al. 1998
2203     #N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 }
2204    
2205    
2206     # Phenoxy radical
2207     # 2-B1 state for O=C6H5
2208     # ---------------------
2209    
2210     # Murakami et al. 2003
2211     BN22f: A1O-C6H5O -> C5H5 + CO { A = 2.90E+10 n = .00 E = 152.40 }
2212    
2213     # From C2H5 + O (x2)
2214     BN23f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 }
2215    
2216     # From A-C3H5 + O2 - Total rate (x3/2)
2217     BN24f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
2218    
2219    
2220     # p-Benzoquinone
2221     # Thermoprop & Reactions for para
2222     # -------------------------------
2223    
2224     BN25 : OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 }
2225    
2226     BN26 : OC6H4O + H -> C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 }
2227     BN27 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 }
2228    
2229    
2230     # Benzyne
2231     # -------
2232    
2233     # Wang, Laskin, Moriarty, Frenklach 2000
2234     BN28 : O-C6H4 -> C4H2 + C2H2 { A = 1.20E+18 n = -0.34 E = 367.48 }
2235    
2236     # Wang & Frenklach 1997
2237     BN29f: N-C4H3 + C2H2 -> O-C6H4 + H { A = 6.90E+46 n =-10.01 E = 125.94 }
2238    
2239     BN30 : O-C6H4 + OH -> C5H5 + CO { A = 1.00E+13 n = .00 E = .00 }
2240    
2241    
2242    
2243     #==========================================================================#
2244     # #
2245     # Toluene chemistry #
2246     # #
2247     # Oehlschlaeger, Davidson & Hanson, Comb. Flame, 2006, 147, 195-208 #
2248     # #
2249     #==========================================================================#
2250    
2251    
2252     # Toluene / Benzyl decomposition
2253     # ------------------------------
2254    
2255     # Tokmakov et al. 2001 (x1.2 to match exp.)
2256     # Sheen, Rosado-Reyes, Tsang 2013 (within 2%)
2257     T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
2258    
2259     # Klippenstein et al. 2007
2260     # Almost indep or pressure => HPL
2261     T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 }
2262     T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
2263     # P=1bar - 1000K-2500K
2264     T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2265    
2266     # Assumed products. Other choices: C7H6 + H, c-C7H7
2267     # Rate from Oehlschlaeger et al. 2006 (1.5 atm)
2268     T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2269    
2270    
2271     # Toluene
2272     # -------
2273    
2274     # Oehlschlaeger et al. 2006 (1.5 atm)
2275     T06f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2276    
2277     # From C3H8+O (x0.5)
2278     T07f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
2279    
2280     # From A1+O (x5/6)
2281     T08f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 }
2282     T09f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.28E+10 n = 0.92 E = 13.79 }
2283    
2284     # Seta, Nakajima & Miyoshi 2006
2285     # Better match with Vasudevan, Davidson & Hanson 2005
2286     T10f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2287     T11f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2288     T12f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 }
2289    
2290     # Oehlschlaeger et al. 2006 (1.5 atm)
2291     T13f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
2292    
2293     # Baulch et al. 2005
2294     T14f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
2295    
2296     # From C3H8+CH3 (x0.5)
2297     T15f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2298    
2299     # Heckmann, Hippler & Troe 1996
2300     T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 }
2301    
2302    
2303     # Benzyl radical
2304     # --------------
2305    
2306     # da Silva & Bozzelli 2012 - P=1atm
2307     T17f: A1CH2-C7H7 + O -> A1-C6H6 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2308     T18f: A1CH2-C7H7 + O -> A1CHO-C7H6O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2309    
2310     # Murakami et al. 2007 - HPL
2311     # Canneaux et al. 2008 - Benzylperoxy isomerization
2312     # Benzylperoxy in Steady State
2313     T19f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
2314    
2315     # da Silva & Bozzelli 2008
2316     T21f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2317    
2318     # From A-C3H5
2319     T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2320    
2321    
2322     # Alcoxy Benzyl
2323     # -------------
2324    
2325     # Choi, Xia, Park & Lin 2000
2326     T23f: A1--C6H5 + CH2O -> A1-C6H6 + HCO { A = 8.55E+04 n = 2.19 E = 0.16 }
2327    
2328     # Xia & Lin 2000
2329     T24f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 1.27E+13 n = .00 E = 86.19 }
2330    
2331     # da Silva & Bozzelli 2009 - P=1atm
2332     T25f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
2333     T26f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 }
2334    
2335     # From CH3O (x2/3)
2336     T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 }
2337     T28f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 }
2338     T29f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 }
2339     T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
2340    
2341    
2342     # Benzaldehyde
2343     # ------------
2344    
2345 gblanqu 2.2 # From CH3CHO
2346 gblanqu 2.0 # Grela & Colussi 1986 - Loss of H then loss of CO
2347 gblanqu 2.2 T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2348 gblanqu 2.0
2349     # From CH3CHO
2350 gblanqu 2.2 T32 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2351     T33 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
2352     T34 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2353     T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2354 gblanqu 2.0
2355    
2356     # Cresol
2357     # All isomers lumped into meta
2358     # ----------------------------
2359    
2360     # From A1OH/A1O
2361     T36f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2362     T37f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 }
2363     T38f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
2364     T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 }
2365     T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 }
2366    
2367     T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 }
2368    
2369    
2370     # Methyl-phenyl
2371     # All isomers lumped into meta
2372     # ----------------------------
2373    
2374     # From A1 (x0.65)
2375     # From symmetry should be x5/6
2376     # Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65
2377     T42f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 }
2378     T43f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 }
2379     T44f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 1.60E+13 n = .00 E = 61.50 }
2380     T45f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 }
2381     T46f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 }
2382    
2383     # From A1-
2384     T47f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 }
2385     T48f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 }
2386     T49f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 }
2387    
2388     # da Silva, Chen & Bozzelli 2007
2389     # Assumed products for methyloxepinoxy decomposition
2390     T50f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2391     T51 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 }
2392     T52 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + 2CO { A = 2.55E+13 n = -0.44 E = -6.90 }
2393    
2394    
2395    
2396     #===============================================================================#
2397     # #
2398     # Styrene Chemistry #
2399     # Adapted from C2H4 chemistry #
2400     # Additional rates from Kislov & Mebel 2005 #
2401     # #
2402     #===============================================================================#
2403    
2404    
2405     # Styrene
2406     # -------
2407    
2408     # Greda et al. 1992
2409     ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 }
2410    
2411     # Wang & Frenklach 1997 - estimated HPL
2412     ST02f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 }
2413    
2414     # Tokmakov & Lin 2004
2415     ST03f: A1--C6H5 + C2H4 -> A1C2H3-C8H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
2416     ST04f: A1C2H3-C8H8 + H -> A1-C6H6 + C2H3 { A = 5.62E+24 n = -3.00 E = 82.97 }
2417    
2418     # From A1CH3
2419     ST05f: A1C2H3-C8H8 + OH -> A1OH-C6H6O + C2H3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2420    
2421     # From C2H4 (x0.5)
2422     ST06f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 }
2423     ST07f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
2424     ST08f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 1.12E+04 n = 2.75 E = 9.27 }
2425    
2426     # From A1 (x1/3)
2427     ST09f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
2428     ST10f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
2429     ST11f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
2430    
2431     # From C2H4 (x0.5)
2432     # Half for each carbon atoms
2433     ST12f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 }
2434     ST13f: A1C2H3-C8H8 + O -> A1CHO-C7H6O + T-CH2 { A = 3.58E+04 n = 2.47 E = 3.89 }
2435    
2436    
2437     # Styryl radical
2438     # --------------
2439    
2440     # Tolkmakov & Lin 2003
2441     ST16f: A1--C6H5 + C2H2 -> A1C2H-C8H6 + H { A = 2.66E+32 n = -5.30 E = 99.52 }
2442     ST17f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 4.80E+44 n = -9.90 E = 73.75 }
2443    
2444     # Kislov & Mebel 2005 - HPL
2445     ST18f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.55 E = 115.34 }
2446    
2447     # From N-C4H5
2448     ST19f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2449     ST20f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 1.50E+13 n = .00 E = .00 }
2450     ST21f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 }
2451     ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
2452    
2453     # From C2H3 + O
2454     ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
2455    
2456     # From C2H3 + O2
2457 gblanqu 2.2 ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
2458     ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
2459     ST26 : A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
2460 gblanqu 2.0
2461    
2462     # Ethynylbenzene
2463     # --------------
2464    
2465     # Goulay & Leone 2006
2466     # Woon, Park & Jin-Young 2009
2467 gblanqu 2.2 ST27f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 }
2468 gblanqu 2.0
2469     # From A1 (x1/3)
2470 gblanqu 2.2 ST28f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
2471     ST29f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
2472     ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
2473 gblanqu 2.0
2474     # From C2H2
2475 gblanqu 2.2 ST31f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 }
2476 gblanqu 2.0
2477 gblanqu 2.2 ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 }
2478     ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 }
2479 gblanqu 2.0
2480    
2481    
2482     #==========================================================================#
2483     # #
2484     # Ethyl-Benzene chemistry #
2485     # #
2486     # Adapted from C3H8 and Toluene/Benzene chemistry #
2487     # #
2488     #==========================================================================#
2489    
2490    
2491     # Ethylbenzene
2492     # ------------
2493    
2494     # Estimated from C3H7+H - HPL
2495     EB01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 }
2496    
2497     # Estimated from C2H5+CH3 - HPL
2498     EB02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
2499     EB03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
2500    
2501     # From A1CH3
2502     EB04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 }
2503     EB05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 }
2504    
2505     # From C3H8 (x0.5)
2506     EB06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.68E+07 n = 1.97 E = 34.31 }
2507     EB07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 9.95E+04 n = 2.68 E = 15.55 }
2508     EB08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 2.67E+03 n = 2.94 E = -1.75 }
2509     EB09f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2510     EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
2511    
2512    
2513     # N-Ethylbenzene radical
2514     # ----------------------
2515    
2516     # Tokmakov & Lin 2004
2517     # HPL for both decompositions
2518     EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 }
2519     EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 }
2520    
2521 gblanqu 2.2 # From N-C3H7
2522     EB13f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 }
2523    
2524     # From N-C3H7
2525     EB14f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 }
2526     EB15f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 }
2527 gblanqu 2.0 EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
2528    
2529 gblanqu 2.2 # Altarawneh, Dlugogorski, Kennedy, Mackie 2013
2530     EB17f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.08E+13 n = .00 E = 75.66 }
2531 gblanqu 2.0
2532     # From NC7
2533 gblanqu 2.2 EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n = .00 E = -4.18 }
2534 gblanqu 2.0
2535    
2536     #=========================================================================#
2537     # #
2538     # Xylene Oxidation Chemistry #
2539     # Adapted from Toluene Chemistry #
2540     # #
2541     #=========================================================================#
2542    
2543    
2544     # Xylene
2545     # ------
2546    
2547     # From A1CH3 (x2)
2548     XY01f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.12E+13 n = 0.68 E = 373.24 }
2549     XY02f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 8.70E+22 n = -1.73 E = 436.01 }
2550    
2551     # From A1CH3+R (x2)
2552     XY03f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 }
2553     XY04f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
2554     XY05f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 }
2555     XY06f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 }
2556     XY07f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 }
2557     XY08f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
2558    
2559     # From A1CH3+X (x2)
2560     XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 }
2561     XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 }
2562    
2563     # !!!! CAREFUL !!!!
2564     # Path from Bounaceur et al. 2005
2565     # Rate from A1+O (x2/3)
2566     XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2H { A = 1.82E+08 n = 1.55 E = 12.93 }
2567    
2568    
2569     # Xylyl radical
2570     # -------------
2571    
2572     # Path from Bournaceur et al. 2005
2573     # Rate from A1CH2
2574     XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2575    
2576     XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2577    
2578     # From A1CH2+O
2579     XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2580     XY15f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2581    
2582     # From A1CH2+O2
2583     # Addition from Murakami et al. 2009
2584     # Peroxy isomerization from Canneaux et al. 2008
2585     XY16f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 }
2586    
2587     # From A1CH2+HO2
2588     # Assumed unique decomposition into A1CHO+H
2589     XY19 : A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2590    
2591     # From A-C3H5 + C3H3
2592     XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2593    
2594    
2595     # Tolualdehyde
2596     # ------------
2597    
2598 gblanqu 2.2 # From A1CH3 & CH3CHO decomposition
2599 gblanqu 2.0 XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.56E+13 n = 0.68 E = 373.24 }
2600     XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
2601 gblanqu 2.2 XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2602 gblanqu 2.0
2603     # From A1CH3+R
2604     XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2605     XY25f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
2606     XY26f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2607     XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2608    
2609 gblanqu 2.2 # From CH3CHO+R
2610     XY28 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2611     XY29 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
2612     XY30 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2613     XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2614 gblanqu 2.0
2615    
2616     # Tolualdehyde radical
2617     # --------------------
2618    
2619     # From A1CH2+O
2620     XY32f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2621     XY33f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2622    
2623     # From A1CH2+HO2
2624     # Assumed unique decomposition into A1CHO+H
2625     XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2626    
2627    
2628     # Phthalaldehyde
2629     # --------------
2630    
2631 gblanqu 2.2 # From CH3CHO decomposition (x2)
2632     XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 5.44E+22 n = -1.74 E = 361.33 }
2633 gblanqu 2.0
2634 gblanqu 2.2 # From CH3CHO+R (x2)
2635     XY35 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 2.62E+05 n = 2.58 E = 5.10 }
2636     XY36 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 3.90E+13 n = .00 E = 14.81 }
2637     XY37 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 1.94E+06 n = 2.11 E = -7.06 }
2638     XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 3.10E+00 n = 3.70 E = 19.10 }
2639 gblanqu 2.0
2640    
2641    
2642     #==========================================================================#
2643     # #
2644     # Indene chemistry #
2645     # Adapted from Cyclopentadiene #
2646     # #
2647     #==========================================================================#
2648    
2649    
2650     # Indene
2651     # ------
2652    
2653     # Kislov & Mebel 2007
2654     # Rate estimated
2655     I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 }
2656    
2657     # Kislov & Mebel 2007
2658     I01f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 }
2659    
2660     I02f: C9H8 -> C9H7 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
2661     I03f: C9H8 + H -> C9H7 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
2662    
2663     I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
2664     I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
2665     I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
2666     I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
2667     I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
2668    
2669     # From C2H4 + O
2670     #I10 : C9H8 + O -> O-C6H4 + C2H3 + CO + H { A = 1.02E+08 n = 1.66 E = 2.75 }
2671    
2672    
2673     # Indenyl radical
2674     # 2/5 of the rate for C5H5
2675     # ------------------------
2676    
2677     I12 : C9H7 + C5H5 -> A3-C14H10 + 2H { A = 2.56E+29 n = -4.03 E = 147.30 }
2678     I13 : C9H7 + CH3 -> A2-C10H8 + 2H { A = 1.96E+31 n = -4.85 E = 103.65 }
2679    
2680     # TEST - GB
2681     #I14 : C9H7 -> C5H5 + C4H2 { A = 1.00E+10 n= .00 E = 250.00 }
2682    
2683     I15 : C9H7 + O -> A1C2H2-C8H7 + CO { A = 5.08E+13 n = 0.26 E = 16.50 }
2684     I16 : C9H7 + OH -> A1C2H3-C8H8 + CO { A = 3.41E+13 n = 0.25 E = 18.20 }
2685     I17 : C9H7 + OH -> C9H6O + 2H { A = 4.44E+04 n = 1.90 E = 138.60 }
2686     I18 : C9H7 + O2 -> C9H6O + OH { A = 3.64E+15 n = -2.21 E = 10.20 }
2687     I19 : C9H7 + O2 -> C9H6O + O + H { A = 1.75E+03 n = 2.40 E = 211.50 }
2688     I20 : C9H7 + HO2 -> C9H6O + OH + H { A = 2.74E+13 n = 0.25 E = 21.30 }
2689    
2690     # From A-C3H5 + C3H3
2691     I21 : C9H7 + C3H3 -> A2R5-C12H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2692    
2693    
2694     # Indenone
2695     # --------
2696    
2697     I22 : C9H6O -> O-C6H4 + C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
2698    
2699     I23 : C9H6O + H -> A1C2H2-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 }
2700     I24 : C9H6O + O -> O-C6H4 + CH2CO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
2701    
2702    
2703    
2704     #==========================================================================#
2705     # #
2706     # Napthalene Oxidation Chemistry #
2707     # Adapted from Benzene #
2708     # #
2709     #==========================================================================#
2710    
2711     # Naphthalene
2712     # 5/3 of the rate for A1
2713     # ----------------------
2714    
2715     NP01f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2716     NP02f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2717     NP03f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
2718    
2719     NP04f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2720     NP05f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2721     NP06f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
2722    
2723     NP07f: A2-C10H8 + O -> A2O-C10H7O + H { A = 3.32E+07 n = 1.80 E = 16.63 }
2724     NP08f: A2-C10H8 + O -> A2OH-C10H8O { A = 2.55E+10 n = 0.92 E = 13.79 }
2725     NP09f: A2-C10H8 + O -> C9H8 + CO { A = 2.55E+17 n = -0.89 E = 64.89 }
2726    
2727     NP10f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 }
2728    
2729    
2730     # Naphthyl radical
2731     # Full rate for A1-
2732     # -----------------
2733    
2734     # Park, Nguyen, Xu, Lin 2009
2735     NP11f: A2--C10H7 -> A2*-C10H7 { A = 1.51E+07 n = .00 E = 184.85 }
2736    
2737     NP12f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2738     NP13f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2739    
2740     NP14 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
2741     NP15 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
2742    
2743     NP16f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
2744     NP17f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
2745    
2746     NP18f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
2747     NP19f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
2748    
2749    
2750     # Naphthol
2751     # Full rate for A1OH
2752     # ------------------
2753    
2754     NP20f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 }
2755     NP21f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2756    
2757     NP22f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 }
2758     NP23f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 }
2759     NP24f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 }
2760    
2761    
2762     # Naphthoxy radical
2763     # Full rate for A1O
2764     # -----------------
2765    
2766     NP25f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 }
2767     NP26 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 }
2768     NP27 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
2769    
2770    
2771    
2772     #=========================================================================#
2773     # #
2774     # alpha-MethylNaphthalene chemistry #
2775     # Adapted from Toluene chemistry #
2776     # #
2777     #=========================================================================#
2778    
2779    
2780     # MethylNaphthalene
2781     # -----------------
2782    
2783     MN01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
2784     MN02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2785    
2786     # Collision Limit at 298K
2787     MN03f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 }
2788     MN04f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 }
2789    
2790     MN05f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2791     MN06f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2792    
2793     MN07f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2794     MN08f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
2795     MN09f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2796     MN10f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
2797     MN11f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 }
2798     MN12f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
2799    
2800     MN13 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 }
2801     MN14 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 }
2802    
2803    
2804     # Methylene-Naphthyl
2805     # ------------------
2806    
2807     MN15f: A2CH2-C11H9 + O -> A2-C10H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2808     MN16f: A2CH2-C11H9 + O -> A2CHO-C11H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2809     MN17f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
2810     MN18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2811    
2812     MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2813    
2814    
2815     # Methoxy-Naphthyl
2816     # ----------------
2817    
2818     MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 1.27E+13 n = .00 E = 86.19 }
2819     MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
2820    
2821     MN22f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 }
2822     MN23f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 }
2823     MN24f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 }
2824     MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
2825    
2826    
2827     # Naphthaldehyde
2828     # --------------
2829    
2830 gblanqu 2.2 MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2831 gblanqu 2.0
2832 gblanqu 2.2 MN27 : A2CHO-C11H8O + H -> A2--C10H7 + CO +H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2833     MN28 : A2CHO-C11H8O + O -> A2--C10H7 + CO +OH { A = 1.95E+13 n = .00 E = 14.81 }
2834     MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2835     MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2836 gblanqu 2.0
2837    
2838    
2839     #==========================================================================#
2840     # #
2841     # PAH chemistry #
2842     # HACA Based Mechanism #
2843     # #
2844     #==========================================================================#
2845    
2846     # Fulvene
2847     # -------
2848    
2849     # Jasper & Hansen 2013 - 1atm
2850     P01f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.14E+32 n = -4.88 E = 79.05 }
2851    
2852     # Senosiain & Miller 2007 (JPCA)
2853     P02f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 }
2854     P03f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 }
2855    
2856     # Miller & Klippenstein 2003
2857     P04f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 }
2858     P05f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 }
2859    
2860    
2861     # Benzene
2862     # -------
2863    
2864     # Wang & Frenklach 1997
2865     P06f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 }
2866    
2867     # Senosiain & Miller 2007 (JPCA)
2868     P07f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 }
2869     P08f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 }
2870    
2871     # Miller, Klippenstein, Georgievskii, Harding, Allen, Simmonett 2010
2872     P09 : A-C3H5 + C3H3 -> C5H4CH2 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2873    
2874     # Georgievskii, Miller, & Klippenstein 2007
2875     # -> Total rate at 1bar
2876     # Miller & Klippenstein 2003
2877     # -> Branching ratios
2878     # -> 2-ethynyl-1,3-butadiene lumped into Fulvene
2879     # Fitted rates valid for 800K-2000K - P=1bar
2880     P10f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 }
2881     P11f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 }
2882     P12f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
2883    
2884     # Tokmakov & Lin 2004
2885     P13f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 }
2886    
2887    
2888     # Naphthalene
2889     # -----------
2890    
2891     # From A1 (x1/3)
2892     P14f: A1C2H-C8H6 + C2H -> A2--C10H7 { A = 6.67E+13 n = .00 E = .00 }
2893     P15f: A1C2H3-C8H8 + C2H -> A2-C10H8 + H { A = 6.67E+13 n = .00 E = .00 }
2894    
2895     # Kislov & Mebel 2005
2896     P16f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 }
2897     P17f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
2898     P18f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
2899    
2900     # From A1 (x1/3)
2901     P19f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 4.50E+16 n = -1.15 E = 61.01 }
2902    
2903     # From A1-
2904     P20f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
2905    
2906     # Aguilera-Iparraguirre & Klopper 2007
2907     # Total entrance channel rate
2908     P21f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
2909    
2910    
2911     # From A1 (x2/3)
2912     P22f: A2-C10H8 + C2H -> A2C2HA-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
2913     P23f: A2-C10H8 + C2H -> A2C2HB-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
2914    
2915     # Park, Nguyen, Xu, Lin 2009
2916     P24f: A2--C10H7 + C2H2 -> A2R5-C12H8 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
2917     P25f: A2*-C10H7 + C2H2 -> A2C2HB-C12H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
2918    
2919     # From A1 (x2/3)
2920     P26f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2921     P27f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2922    
2923     # From A1-
2924     P28f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2925     P29f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2926    
2927    
2928     # From A1C2H2
2929     P30f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2930     P31f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
2931     P32f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2932    
2933     P33f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2934     P34f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
2935     P35f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2936    
2937     # From A1 (x1/6)
2938     P36f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2939     P37f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2940     P38f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2941    
2942     P39f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2943     P40f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2944     P41f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2945    
2946    
2947     # Acenaphthalene
2948     # --------------
2949    
2950     # Kislov & Mebel 2005
2951     P42f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 }
2952    
2953     # Lifshitz, Tambura & Dubnikova 2007
2954     P43f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 }
2955    
2956     # From A1 (x2/3)
2957     P44f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2958     P45f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2959     P46f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
2960    
2961    
2962     # From A1 (x2/3)
2963     P47f: A2R5-C12H8 + C2H -> A2R5C2H-C14H8 + H { A = 1.67E+14 n = .00 E = .00 }
2964    
2965     # From A2*
2966     P48f: A2R5--C12H7 + C2H2 -> A2R5C2H-C14H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
2967    
2968     # From A1 (x2/3)
2969     P49f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2970    
2971     # From A1-
2972     P50f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2973    
2974    
2975     # From A1C2H2
2976     P51f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 2.09E+38 n = -7.74 E = 196.19 }
2977     P52f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
2978     P53f: A2R5C2H2-C14H9 + OH-> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2979    
2980     # From A1 (x1/6)
2981     P54f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2982     P55f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2983     P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2984    
2985    
2986     # Biphenyl
2987     # --------
2988    
2989     # Park, Burova,, Rodgers & Lin 1999
2990     # Fitted exp rate
2991     P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
2992    
2993     # Tranter, Klippenstein, Harding, Giri, Yang, Keifer 2010
2994     P58f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 7.34E+20 n = -2.34 E = 17.26 }
2995     P59f: A1--C6H5 + A1--C6H5 -> P2--C12H9 + H { A = 2.44E+13 n = 0.89 E = 180.66 }
2996    
2997     # From A1 (x2/3)
2998     P60f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2999     P61f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
3000     P62f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
3001    
3002    
3003     # Phenanthrene
3004     # ------------
3005    
3006     # From A1C2H3*
3007     P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
3008    
3009     # From P2 (x1/3)
3010     P64f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 }
3011     # From P2 & P2-
3012     P65f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
3013     P66f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 }
3014    
3015    
3016     # From A1 (x1/6)
3017     P67f: A2C2HA-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
3018     P68f: A2C2HB-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
3019    
3020     # From A1C2H*
3021     P69f: A2C2HA*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3022     P70f: A2C2HB*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3023    
3024     # From A1C2H2
3025     P71f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3026     P72f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3027    
3028     # From A1 (x1/6)
3029     P73f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
3030     P74f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
3031    
3032     # From A1-
3033     P75f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
3034     P76f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
3035    
3036     # From A1-
3037     P77f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3038     P78f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3039    
3040    
3041     # From A1 (x1/3)
3042     P79f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 }
3043     P80f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 }
3044     P81f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
3045    
3046     # From A1 (x2/3)
3047     P82f: A3-C14H10 -> A3--C14H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
3048     P83f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
3049     P84f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.56E+04 n = 2.68 E = 3.07 }
3050    
3051     # Frenklach 2005
3052     P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 }
3053    
3054    
3055     # Acephenanthrylene
3056     # -----------------
3057    
3058     # From A1C2H*
3059     P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3060    
3061     # From A1C2H2
3062     P87f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3063    
3064     # From A2-
3065     P88f: A3--C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
3066    
3067     # From A1-
3068     P89f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3069    
3070    
3071     # From A1 (x1/3)
3072     P90f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
3073     P91f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
3074     P92f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
3075    
3076    
3077     # Pyrene
3078     # ------
3079    
3080     # From A2*
3081     P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
3082    
3083     # From A1 (x4/3)
3084     P94f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 }
3085     P95f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 8.03E+08 n = 1.80 E = 68.42 }
3086     P96f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 3.12E+04 n = 2.68 E = 3.07 }
3087    
3088    
3089     # Cyclopenta[cd]pyrene
3090     # --------------------
3091    
3092     # From A2-/A2*
3093     P97f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
3094     P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
3095    
3096    
3097     # Fluoranthene
3098     # ------------
3099    
3100     # From A1+A1- (x2/3 and x1)
3101     P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n = .00 E = 9.07 }
3102     P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n = .00 E = 9.07 }
3103    
3104     # From A1-+A1-
3105     P101: A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + 2H { A = 1.39E+13 n = .00 E = 0.47 }
3106    
3107    
3108    
3109     #==========================================================================#
3110     # #
3111     # Higher PAH Oxidation Chemistry #
3112     # Adapted from Benzene #
3113     # #
3114     #==========================================================================#
3115    
3116     # From A1-+O2
3117     OX01 : A3*-C14H9 + O2 -> A2C2H2B-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3118     OX02 : A3--C14H9 + O2 -> A2C2H2A-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3119     OX03 : A4--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3120     OX04 : A2R5--C12H7 + O2 -> A2--C10H7 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3121     OX05 : A3R5--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3122    
3123     # From A1+OH
3124     # Rescaled by number of active sites
3125     OX06 : A3-C14H10 + OH -> A2C2HA-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
3126     OX07 : A3-C14H10 + OH -> A2C2HB-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
3127     OX08 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3128     OX09 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 }
3129     OX10 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3130     OX11 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3131     OX12 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3132    
3133    
3134    
3135     #================================================================#
3136     # #
3137     # Soot Formation #
3138     # #
3139     #================================================================#
3140    
3141     ###### H-Abstraction ######
3142    
3143     # Tokmakov & Lin 1999/2002
3144     # Rates indep of pressure
3145     # 1/6 of forward and full backward
3146     SOOT1f: Soot-CH + OH -> Soot-C + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
3147     SOOT1b: Soot-C + H2O -> Soot-CH + OH { A = 6.44E-01 n = 3.79 E = 27.96 }
3148    
3149     # Mebel & Lin 1997
3150     # Rates indep of pressure
3151     # 1/6 of forward and full backward
3152     SOOT2f: Soot-CH + H -> Soot-C + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
3153     SOOT2b: Soot-C + H2 -> Soot-CH + H { A = 8.68E+04 n = 2.36 E = 25.46 }
3154    
3155     # Harding, Georgievskii & Klippenstein 2005
3156     # High Pressure Limit
3157     # 1/6 of forward and full backward
3158     SOOT3f: Soot-CH -> Soot-C + H { A = 1.13E+16 n = -0.06 E = 476.05 }
3159     SOOT3b: Soot-C + H -> Soot-CH { A = 4.17E+13 n = 0.15 E = .00 }
3160    
3161    
3162     ###### C2H2-Addition ######
3163    
3164     # Tokmakov & Lin 2004
3165     # High pressure rates for A1- + C2H2 <=> A1C2H2 (x2)
3166     SOOT4: Soot-C + C2H2 -> Soot-CH noCheck { A = 2.52E+09 n = 1.10 E = 17.13 }
3167    
3168    
3169     ###### Oxidation ######
3170    
3171     # Assume first reaction step is the limiting step:
3172     # Attack by O2 or OH
3173    
3174     # Kazakov, Wang & Frenklach 1995
3175     SOOT5: Soot-C + O2 -> Soot-C + 2CO noCheck { A = 2.20E+12 n = .00 E = 31.38 }
3176    
3177     # Sarofim 1981
3178     # Directly Coded in FlameMaster
3179     # From collision efficiency - 0.13
3180     SOOT6 : Soot-CH + OH -> Soot-C + CO noCheck { A = 0.00E+00 n = .00 E = .00 }
3181    
3182    
3183     # **** Third Body *****
3184    
3185     Let M0 = 1.0 [OTHER].
3186    
3187     Let M1 = 0.0 [H2] + 0.0 [H2O] + 0.63 [AR] + 0.00 [CO2] + 1.0 [OTHER].
3188     Let M2 = 2.5 [H2] + 12.0 [H2O] + 0.75 [AR] + 1.0 [OTHER].
3189     Let M3 = 2.5 [H2] + 12.0 [H2O] + 0.00 [AR] + 1.0 [OTHER].
3190     Let M4 = 1.5 [H2] + 11.7 [H2O] + 0.52 [AR] + 1.09 [CO] + 2.18 [CO2] + 0.89 [O2] + 1.0 [OTHER].
3191     Let M5 = 3.0 [H2] + 0.0 [H2O] + 2.00 [N2] + 1.50 [O2] + 1.0 [OTHER].
3192     Let M6 = 2.5 [H2] + 9.0 [H2O] + 1.50 [N2] + 1.0 [OTHER].
3193    
3194     Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [AR] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
3195     Let M8 = 2.0 [H2] + 0.0 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
3196    
3197     Let M9 = 2.0 [H2] + 6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].
3198 gblanqu 2.2
3199     Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER].
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