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revision 2.0 by gblanqu, Wed Sep 10 23:38:04 2014 UTC revision 2.3 by gblanqu, Wed Mar 25 01:15:43 2015 UTC
# Line 117  Let symbol for soot be SOOT. Line 117  Let symbol for soot be SOOT.
117    
118  #=========================================================================#  #=========================================================================#
119  #                                                                         #  #                                                                         #
120  #                  Chemistry of excited OH and CH states                  #  #           Kinetics of Excited states compiled mostly from               #
121  #        de Vries, Hall, Simmons, Rickard, Kalitan, Petersen 2007         #  #  Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 #
122  #                             (simplified)                                #  #               Bozkurt, Fiki, Schulz - Appl Phys B (2012)                #
123    #                (some rates reduced to collison limit)                   #
124  #                                                                         #  #                                                                         #
125  #=========================================================================#  #=========================================================================#
126    
# Line 127  Let symbol for soot be SOOT. Line 128  Let symbol for soot be SOOT.
128  # Excited OH*  # Excited OH*
129  # -----------  # -----------
130    
131  E01f: S-OH -> OH                                { A = 1.40E+06 n =   .00 E =    .00 }  # Reduced by 2 to match abs values
132  E02f: S-OH + M0 -> OH + M0                      { A = 2.17E+10 n =  0.50 E =   8.62 }  E01f: O + H + M10 -> S-OH + M10                 { A = 3.00E+12 n =   .00 E =  25.00 }
133  E03f: S-OH + O2 -> OH + O2                      { A = 2.10E+12 n =  0.50 E =  -2.02 }  E02f: CH + O2     -> S-OH + CO                  { A = 8.00E+10 n =   .00 E =    .00 }
134    
135  E04f: O + H + M0 -> S-OH + M0                   { A = 3.10E+14 n =   .00 E =  41.84 }  E03f: S-OH -> OH                                { A = 1.45E+06 n =   .00 E =    .00 }
136  E05f: CH + O2    -> S-OH + CO                   { A = 3.24E+14 n = -0.40 E =  17.36 }  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    
143    
144  # Excited CH*  # Excited CH*
145  # -----------  # -----------
146    
147  E06f: S-CH -> CH                                { A = 1.86E+06 n =   .00 E =    .00 }  E11f: C + H + M0 -> S-CH + M0                   { A = 3.63E+13 n =   .00 E =    .00 }
 E07f: S-CH + M0 -> CH + M0                      { A = 4.00E+10 n =  0.50 E =    .00 }  
 E08f: S-CH + O2 -> CH + O2                      { A = 2.48E+06 n =  2.14 E =  -7.20 }  
148    
149  E09f: C + H + M0 -> S-CH + M0                   { A = 3.63E+13 n =   .00 E =    .00 }  # Devreindt, Peeters et al. 1997
150  E10f: C2H + O    -> S-CH + CO                   { A = 5.20E+11 n =   .00 E =  10.88 }  E12f: C2H + O    -> S-CH + CO                   { A = 1.44E+13 n =   .00 E =   1.91 }
151    
152  # Elsamra, Vranckx, Carl 2005  E13f: S-CH -> CH                                { A = 1.86E+06 n =   .00 E =    .00 }
153  E11f: C2H + O2 -> S-CH + CO2                    { A = 6.02E-04 n =  4.40 E =  -9.56 }  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    
160    
161    
# Line 193  G10f: CH + CO + M9 -> HCCO + M9                { A = Line 202  G10f: CH + CO + M9 -> HCCO + M9                { A =
202  G11f: CH + CO2 -> HCO + CO                      { A = 1.90E+14 n =   .00 E =  66.07 }  G11f: CH + CO2 -> HCO + CO                      { A = 1.90E+14 n =   .00 E =  66.07 }
203    
204    
 # Carbon oxides  
 # -------------  
   
 G12f: CO + H2 + M9 -> CH2O + M9                 { A = 5.07E+27 n = -3.42 E = 352.92  
                                                   Ai= 4.30E+07 ni=  1.50 Ei= 333.05  
                                                   fcA = 0.068  fctA = 197  
                                                   fcb = 0.932  fctb = 1540  
                                                   fcc = 1.0    fctc = 10300  }  
 G13f: HCO + H + M9 -> CH2O + M9                 { A = 2.47E+24 n = -2.57 E =   1.78  
                                                   Ai= 1.09E+12 ni=   .48 Ei=  -1.09  
                                                   fcA = 0.2176 fctA = 271  
                                                   fcb = 0.7824 fctb = 2755  
                                                   fcc = 1.0    fctc = 6570  }  
   
   
205  # Methylene (triplet)  # Methylene (triplet)
206  # -------------------  # -------------------
207    
208  G14f: T-CH2 + H + M9 -> CH3 + M9                { A = 1.04E+26 n = -2.76 E =  6.69  # Ai reduced due to collision limit
209                                                    Ai= 6.00E+14 ni=   .00 Ei=   .00  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                                                    fcA = 0.438  fctA = 91                                                    fcA = 0.438  fctA = 91
212                                                    fcb = 0.562  fctb = 5836                                                    fcb = 0.562  fctb = 5836
213                                                    fcc = 1.0    fctc = 8552  }                                                    fcc = 1.0    fctc = 8552  }
214  G15f: T-CH2 + O  -> HCO + H                     { A = 8.00E+13 n =   .00 E =    .00 }  G13f: T-CH2 + O  -> HCO + H                     { A = 8.00E+13 n =   .00 E =    .00 }
215  G16f: T-CH2 + OH -> CH2O + H                    { A = 2.00E+13 n =   .00 E =    .00 }  G14f: T-CH2 + OH -> CH2O + H                    { A = 2.00E+13 n =   .00 E =    .00 }
216  G17f: T-CH2 + OH -> CH + H2O                    { A = 1.13E+07 n =  2.00 E =  12.55 }  G15f: T-CH2 + OH -> CH + H2O                    { A = 1.13E+07 n =  2.00 E =  12.55 }
217  G18f: T-CH2 + H2 -> CH3 + H                     { A = 5.00E+05 n =  2.00 E =  30.25 }  G16f: T-CH2 + H2 -> CH3 + H                     { A = 5.00E+05 n =  2.00 E =  30.25 }
218    
219  # Alvarez, Moore, 1994  # Alvarez, Moore, 1994
220  # Lee, Matsui, Chen, Wang 2012  # Lee, Matsui, Chen, Wang 2012
221  # (revised branching ratios 0.58/0.20/0.22)  # (revised branching ratios 0.58/0.20/0.22)
222  G19f: T-CH2 + O2 -> HCO + OH                    { A = 9.57E+12 n =   .00 E =   7.27 }  G17f: T-CH2 + O2 -> HCO + OH                    { A = 9.57E+12 n =   .00 E =   7.27 }
223  G20f: T-CH2 + O2 -> CH2O + O                    { A = 3.30E+12 n =   .00 E =   7.27 }  G18f: T-CH2 + O2 -> CH2O + O                    { A = 3.30E+12 n =   .00 E =   7.27 }
224  G21f: T-CH2 + O2 -> CO2 + H2                    { A = 3.63E+12 n =   .00 E =   7.27 }  G19f: T-CH2 + O2 -> CO2 + H2                    { A = 3.63E+12 n =   .00 E =   7.27 }
225    
226  G22f: T-CH2 + HO2 -> CH2O + OH                  { A = 2.00E+13 n =   .00 E =    .00 }  G20f: T-CH2 + HO2 -> CH2O + OH                  { A = 2.00E+13 n =   .00 E =    .00 }
227  G23f: T-CH2 + C -> C2H + H                      { A = 5.00E+13 n =   .00 E =    .00 }  G21f: T-CH2 + C -> C2H + H                      { A = 5.00E+13 n =   .00 E =    .00 }
228  G24f: T-CH2 + CO + M9 -> CH2CO + M9             { A = 2.69E+33 n = -5.11 E =  29.69  G22f: T-CH2 + CO + M9 -> CH2CO + M9             { A = 2.69E+33 n = -5.11 E =  29.69
229                                                    Ai= 8.10E+11 ni=   .50 Ei=  18.87                                                    Ai= 8.10E+11 ni=   .50 Ei=  18.87
230                                                    fcA = 0.4093 fctA = 275                                                    fcA = 0.4093 fctA = 275
231                                                    fcb = 0.5907 fctb = 1226                                                    fcb = 0.5907 fctb = 1226
232                                                    fcc = 1.0    fctc = 5185  }                                                    fcc = 1.0    fctc = 5185  }
233  G25f: T-CH2 + CH    -> C2H2 + H                 { A = 4.00E+13 n =   .00 E =    .00 }  G23f: T-CH2 + CH    -> C2H2 + H                 { A = 4.00E+13 n =   .00 E =    .00 }
234  G26f: T-CH2 + T-CH2 -> C2H2 + H2                { A = 1.60E+15 n =   .00 E =  49.97 }  G24f: T-CH2 + T-CH2 -> C2H2 + H2                { A = 1.60E+15 n =   .00 E =  49.97 }
235  G27 : T-CH2 + T-CH2 -> C2H2 + 2 H               { A = 2.00E+14 n =   .00 E =  45.98 }  G25 : T-CH2 + T-CH2 -> C2H2 + 2 H               { A = 2.00E+14 n =   .00 E =  45.98 }
236    
237    
238  # Methylene (singlet)  # Methylene (singlet)
239  # -------------------  # -------------------
240    
241  G28f: S-CH2 + N2  -> T-CH2 + N2                 { A = 1.50E+13 n =   .00 E =   2.51 }  G26f: S-CH2 + N2  -> T-CH2 + N2                 { A = 1.50E+13 n =   .00 E =   2.51 }
242  G29f: S-CH2 + AR  -> T-CH2 + AR                 { A = 9.00E+12 n =   .00 E =   2.51 }  G27f: S-CH2 + AR  -> T-CH2 + AR                 { A = 9.00E+12 n =   .00 E =   2.51 }
243  G30f: S-CH2 + CO  -> T-CH2 + CO                 { A = 9.00E+12 n =   .00 E =    .00 }  G28f: S-CH2 + CO  -> T-CH2 + CO                 { A = 9.00E+12 n =   .00 E =    .00 }
244  G31f: S-CH2 + CO2 -> T-CH2 + CO2                { A = 7.00E+12 n =   .00 E =    .00 }  G29f: S-CH2 + CO2 -> T-CH2 + CO2                { A = 7.00E+12 n =   .00 E =    .00 }
245  G32f: S-CH2 + H2O -> T-CH2 + H2O                { A = 3.00E+13 n =   .00 E =    .00 }  G30f: S-CH2 + H2O -> T-CH2 + H2O                { A = 3.00E+13 n =   .00 E =    .00 }
246    
247  G33f: S-CH2 + H  -> CH + H2                     { A = 3.00E+13 n =   .00 E =    .00 }  G31f: S-CH2 + H  -> CH + H2                     { A = 3.00E+13 n =   .00 E =    .00 }
248  G34f: S-CH2 + O  -> CO + H2                     { A = 1.50E+13 n =   .00 E =    .00 }  G32f: S-CH2 + O  -> CO + H2                     { A = 1.50E+13 n =   .00 E =    .00 }
249  G35f: S-CH2 + O  -> HCO + H                     { A = 1.50E+13 n =   .00 E =    .00 }  G33f: S-CH2 + O  -> HCO + H                     { A = 1.50E+13 n =   .00 E =    .00 }
250  G36f: S-CH2 + H2 -> CH3 + H                     { A = 7.00E+13 n =   .00 E =    .00 }  G34f: S-CH2 + H2 -> CH3 + H                     { A = 7.00E+13 n =   .00 E =    .00 }
251  G37 : S-CH2 + O2 -> CO + OH + H                 { A = 2.80E+13 n =   .00 E =    .00 }  G35 : S-CH2 + O2 -> CO + OH + H                 { A = 2.80E+13 n =   .00 E =    .00 }
252  G38f: S-CH2 + O2 -> CO + H2O                    { A = 1.20E+13 n =   .00 E =    .00 }  G36f: S-CH2 + O2 -> CO + H2O                    { A = 1.20E+13 n =   .00 E =    .00 }
253  G39f: S-CH2 + H2O + M9 -> CH3OH + M9            { A = 1.88E+38 n = -6.36 E =  21.09  
254                                                    Ai= 4.82E+17 ni= -1.16 Ei=   4.79  G37f: S-CH2 + OH  -> CH2O + H                   { A = 3.00E+13 n =   .00 E =    .00 }
255                                                    fcA = 0.3973 fctA = 208  G38 : S-CH2 + H2O -> CH2O + H2                  { A = 6.82E+10 n =   .25 E =  -3.91 }
256                                                    fcb = 0.6027 fctb = 3922  G39f: S-CH2 + CO2 -> CH2O + CO                  { A = 1.40E+13 n =   .00 E =    .00 }
                                                   fcc = 1.0    fctc = 10180  }  
   
 G40f: S-CH2 + OH  -> CH2O + H                   { A = 3.00E+13 n =   .00 E =    .00 }  
 G41 : S-CH2 + H2O -> CH2O + H2                  { A = 6.82E+10 n =   .25 E =  -3.91 }  
 G42f: S-CH2 + CO2 -> CH2O + CO                  { A = 1.40E+13 n =   .00 E =    .00 }  
257    
258    
259  # Formaldehyde  # Formaldehyde
260  # ------------  # ------------
261    
262  # Dames & Golden 2013  # Fridrichs, Davidson, Hanson 2004
263  G43f: CH2OH + M9 -> CH2O + H + M9               { A = 3.50E+21 n = -1.99 E = 100.41  # k0 fitted to reproduce k(1atm) - Same Fc as before
264                                                    Ai= 7.37E+10 ni=  0.81 Ei= 165.61  G40f: CH2O + M9 -> HCO + H + M9                 { A = 1.11E+40 n = -6.42 E = 420.33
265                                                    fcA = 0.156  fctA = 900                                                    Ai= 8.36E+17 ni= -0.50 Ei= 373.00
266                                                    fcb = 0.844  fctb = 1                                                    fcA = 0.2176 fctA = 271
267                                                    fcc = 1.0    fctc = 3315  }                                                    fcb = 0.7824 fctb = 2755
268  G44f: CH3O + M9 -> CH2O + H + M9                { A = 6.02E+16 n = -0.55 E =  75.41                                                    fcc = 1.0    fctc = 6570  }
269                                                    Ai= 1.13E+10 ni=  1.21 Ei= 100.77  G41f: CH2O + M9 -> CO + H2 + M9                 { A = 1.47E+45 n = -7.83 E = 405.10
270                                                    fcA = 0.659  fctA = 28                                                    Ai= 1.23E+14 ni=   .00 Ei= 347.00
271                                                    fcb = 0.341  fctb = 1000                                                    fcA = 0.068  fctA = 197
272                                                    fcc = 1.0    fctc = 2339  }                                                    fcb = 0.932  fctb = 1540
273                                                      fcc = 1.0    fctc = 10300  }
274    
275  G45f: CH2O + H   -> HCO + H2                    { A = 5.74E+07 n =  1.90 E =  11.47 }  # Wang, Dames, Davidson, Hanson 2014
276  G46f: CH2O + O   -> HCO + OH                    { A = 3.90E+13 n =   .00 E =  14.81 }  G42f: CH2O + H   -> HCO + H2                    { A = 5.86E+03 n =  3.13 E =   6.34 }
 G47f: CH2O + OH  -> HCO + H2O                   { A = 3.43E+09 n =  1.18 E =  -1.87 }  
 G48f: CH2O + O2  -> HCO + HO2                   { A = 1.00E+14 n =   .00 E = 167.36 }  
 G49f: CH2O + HO2 -> HCO + H2O2                  { A = 5.60E+06 n =  2.00 E =  50.21 }  
277    
278  G50f: CH2O + CH -> CH2CO + H                    { A = 9.46E+13 n =   .00 E =  -2.16 }  # Xu, Zhu, Lin 2006
279    G43f: CH2O + OH  -> HCO + H2O                   { A = 1.94E+06 n =  2.11 E =  -7.06 }
280    
281    G44f: CH2O + O   -> HCO + OH                    { A = 3.90E+13 n =   .00 E =  14.81 }
282    G45f: CH2O + O2  -> HCO + HO2                   { A = 1.00E+14 n =   .00 E = 167.36 }
283    G46f: CH2O + HO2 -> HCO + H2O2                  { A = 5.60E+06 n =  2.00 E =  50.21 }
284    
285    # Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014
286    # (reduced due to collision limit)
287    G47f: CH2O + CH -> CH2CO + H                    { A = 2.68E+14 n = -0.32 E =  -3.21 }
288    
289    
290  # Methyl radical  # Methyl radical
# Line 295  G50f: CH2O + CH -> CH2CO + H                   { A = 9. Line 292  G50f: CH2O + CH -> CH2CO + H                   { A = 9.
292    
293  # Golden 2013  # Golden 2013
294  # Baulch et al.; Troe Ushakov  # Baulch et al.; Troe Ushakov
295  G51f: CH3 + H + M9 -> CH4 + M9                  { A = 2.79E+34 n = -5.10 E =  11.65  G48f: CH3 + H + M9 -> CH4 + M9                  { A = 2.79E+34 n = -5.10 E =  11.65
296                                                    Ai= 4.36E+13 ni=  0.19 Ei=    .00                                                    Ai= 4.36E+13 ni=  0.19 Ei=    .00
297                                                    fcA = 0.37   fctA = 61                                                    fcA = 0.37   fctA = 61
298                                                    fcb = 0.63   fctb = 3315                                                    fcb = 0.63   fctb = 3315
299                                                    fcc = 1.0    fctc = 1e10  }                                                    fcc = 1.0    fctc = 1e10  }
300    
301  # Harding, Klippenstein, Georgievskii 2005  # Harding, Klippenstein, Georgievskii 2005 - Total rate
302  # Reactions lumped - Products changed  # Xu, Ragunath, Lin 2015 - Branching ratios
303  G52f: CH3 + O -> CH2O + H                       { A = 5.54E+13 n =  0.05 E =  -0.57 }  G49f: CH3 + O -> CH2O + H                       { A = 3.32E+13 n =  0.05 E =  -0.57 }
304    G50f: CH3 + O -> HCO + H2                       { A = 2.22E+13 n =  0.05 E =  -0.57 }
305  G54f: CH3 + OH + M9 -> CH3OH + M9               { A = 4.00E+36 n = -5.92 E =  13.14  
306                                                    Ai= 2.79E+18 ni= -1.43 Ei=   5.57  # Jasper, Klippenstein, Harding, Ruscic 2007 - fitted 1atm
307                                                    fcA = 0.588  fctA = 195  # rate for S-CH2 80% larger than Xu, Xu, Lin 2007
308                                                    fcb = 0.412  fctb = 5900  G51f: CH3 + OH -> T-CH2 + H2O                   { A = 4.24E+04 n =  2.57 E =  16.73 }
309                                                    fcc = 1.0    fctc = 6394  }  G52f: CH3 + OH -> S-CH2 + H2O                   { A = 1.81E+15 n = -0.77 E =   5.54 }
 G55f: CH3 + OH -> T-CH2 + H2O                   { A = 5.60E+07 n =  1.60 E =  22.68 }  
 G56f: CH3 + OH -> S-CH2 + H2O                   { A = 6.44E+17 n = -1.34 E =   5.93 }  
 G57:  CH3 + OH -> CH2O  + H2                    { A = 8.00E+09 n =   .00 E =  -7.34 }  
310    
311  # Petersen et al. 2007  # Petersen et al. 2007
312  G58f: CH3 + O2 -> CH3O + O                      { A = 1.38E+13 n =   .00 E = 127.70 }  G53f: CH3 + O2 -> CH3O + O                      { A = 1.38E+13 n =   .00 E = 127.70 }
313  G59f: CH3 + O2 -> CH2O + OH                     { A = 5.87E+11 n =   .00 E =  57.91 }  G54f: CH3 + O2 -> CH2O + OH                     { A = 5.87E+11 n =   .00 E =  57.91 }
314  G60f: CH3 + O2 + M0 -> CH3O2 + M0               { A = 3.82E+31 n = -4.89 E =  14.36  G55f: CH3 + O2 + M0 -> CH3O2 + M0               { A = 3.82E+31 n = -4.89 E =  14.36
315                                                    Ai= 1.01E+08 ni=  1.63 Ei=    .00                                                    Ai= 1.01E+08 ni=  1.63 Ei=    .00
316                                                    fca = 0.955  fcta = 880.1                                                    fca = 0.955  fcta = 880.1
317                                                    fcb = 0.045  fctb = 2.5E+9                                                    fcb = 0.045  fctb = 2.5E+9
318                                                    fcc = 1      fctc = 1.786E+09 }                                                    fcc = 1      fctc = 1.786E+09 }
319  G61f: CH3O2 + CH3   -> CH3O + CH3O              { A = 1.00E+13 n =   .00 E =  -5.02 }  G56f: CH3O2 + CH3   -> CH3O + CH3O              { A = 1.00E+13 n =   .00 E =  -5.02 }
320  G62 : CH3O2 + CH3O2 -> CH3O + CH3O + O2         { A = 1.40E+16 n = -1.61 E =   7.78 }  G57 : CH3O2 + CH3O2 -> CH3O + CH3O + O2         { A = 1.40E+16 n = -1.61 E =   7.78 }
321  G63 : CH3O2 + HO2   -> CH3O + OH + O2           { A = 2.47E+11 n =   .00 E =  -6.57 }  G58 : CH3O2 + HO2   -> CH3O + OH + O2           { A = 2.47E+11 n =   .00 E =  -6.57 }
322  G64 : CH3O2 + CH2O  -> CH3O + OH + HCO          { A = 1.99E+12 n =   .00 E =  48.83 }  G59 : CH3O2 + CH2O  -> CH3O + OH + HCO          { A = 1.99E+12 n =   .00 E =  48.83 }
323    
324  # Jasper, Klippensteion, Harding 2009  # Jasper, Klippensteion, Harding 2009
325  G65f: CH3 + HO2 -> CH3O + OH                    { A = 1.00E+12 n =  0.29 E =  -2.87 }  G60f: CH3 + HO2 -> CH3O + OH                    { A = 1.00E+12 n =  0.29 E =  -2.87 }
326  G66f: CH3 + HO2 -> CH4 + O2                     { A = 1.19E+05 n =  2.23 E = -12.65 }  G61f: CH3 + HO2 -> CH4 + O2                     { A = 1.19E+05 n =  2.23 E = -12.65 }
327    
328  G67f: CH3 + H2O2 -> CH4 + HO2                   { A = 2.45E+04 n =  2.47 E =  21.67 }  G62f: CH3 + H2O2 -> CH4 + HO2                   { A = 2.45E+04 n =  2.47 E =  21.67 }
329  G68f: CH3 + HCO  -> CH4 + CO                    { A = 2.65E+13 n =   .00 E =    .00 }  G63f: CH3 + HCO  -> CH4 + CO                    { A = 2.65E+13 n =   .00 E =    .00 }
330  G69f: CH3 + CH2O -> CH4 + HCO                   { A = 3.32E+03 n =  2.81 E =  24.52 }  G64f: CH3 + CH2O -> CH4 + HCO                   { A = 3.32E+03 n =  2.81 E =  24.52 }
331    
332  G70f: CH3 + C     -> C2H2 + H                   { A = 5.00E+13 n =   .00 E =    .00 }  G65f: CH3 + C     -> C2H2 + H                   { A = 5.00E+13 n =   .00 E =    .00 }
333  G71f: CH3 + CH    -> C2H3 + H                   { A = 3.00E+13 n =   .00 E =    .00 }  G66f: CH3 + CH    -> C2H3 + H                   { A = 3.00E+13 n =   .00 E =    .00 }
334  G72f: CH3 + T-CH2 -> C2H4 + H                   { A = 1.00E+14 n =   .00 E =    .00 }  G67f: CH3 + T-CH2 -> C2H4 + H                   { A = 1.00E+14 n =   .00 E =    .00 }
335  G73f: CH3 + S-CH2 -> C2H4 + H                   { A = 1.20E+13 n =   .00 E =  -2.39 }  G68f: CH3 + S-CH2 -> C2H4 + H                   { A = 1.20E+13 n =   .00 E =  -2.39 }
336  G74f: CH3 + CH3   -> C2H5 + H                   { A = 6.84E+12 n =  0.10 E =  44.35 }  G69f: CH3 + CH3   -> C2H5 + H                   { A = 6.84E+12 n =  0.10 E =  44.35 }
337    
338    
339  # Methoxy radical  # Methoxy/hydroxymethyl radicals
340  # ---------------  # ------------------------------
341    
342    # Dames & Golden 2013
343    G70f: CH2OH + M11 -> CH2O + H + M11             { A = 3.50E+21 n = -1.99 E = 100.41
344                                                      Ai= 7.37E+10 ni=  0.81 Ei= 165.61
345                                                      fcA = 0.156  fctA = 900
346                                                      fcb = 0.844  fctb = 1
347                                                      fcc = 1.0    fctc = 3315  }
348    G71f: CH3O + M11 -> CH2O + H + M11              { A = 6.02E+16 n = -0.55 E =  75.41
349                                                      Ai= 1.13E+10 ni=  1.21 Ei= 100.77
350                                                      fcA = 0.659  fctA = 28
351                                                      fcb = 0.341  fctb = 1000
352                                                      fcc = 1.0    fctc = 2339  }
353    
 G75f: CH3O + H + M9 -> CH3OH + M9               { A = 4.66E+41 n = -7.44 E =  58.91  
                                                   Ai= 2.43E+12 ni=   .52 Ei=   0.21  
                                                   fcA = 0.30  fctA = 100  
                                                   fcb = 0.70  fctb = 90000  
                                                   fcc = 1.0   fctc = 10000  }  
 G76f: CH3O + H -> CH3 + OH                      { A = 1.50E+12 n =  0.50 E =  -0.46 }  
 G77f: CH3O + H -> S-CH2 + H2O                   { A = 2.62E+14 n = -0.23 E =   4.48 }  
   
 G78f: CH3O + H  -> CH2O + H2                    { A = 2.00E+13 n =   .00 E =    .00 }  
 G79f: CH3O + O  -> CH2O + OH                    { A = 1.00E+13 n =   .00 E =    .00 }  
 G80f: CH3O + OH -> CH2O + H2O                   { A = 5.00E+12 n =   .00 E =    .00 }  
354    
355  # Baulch et al. 2005  # Xu, Xu, Lin 2007
356  G81f: CH3O + O2 -> CH2O + HO2                   { A = 6.17E+10 n =   .00 E =   7.32 }  G72f: CH3O  + H  -> CH3 + OH                    { A = 4.65E+13 n =  0.28 E =   0.12 }
357    G73f: CH2OH + H  -> CH3 + OH                    { A = 1.82E+13 n =  0.16 E =   0.47 }
358    G74f: CH3O  + H  -> CH2O + H2                   { A = 7.59E+08 n =  1.50 E =  -2.17 }
359    G75f: CH2OH + H  -> CH2O + H2                   { A = 4.01E+06 n =  1.86 E =   0.62 }
360    
361    G76f: CH3O  + O  -> CH2O + OH                   { A = 1.00E+13 n =   .00 E =    .00 }
362    G77f: CH3O  + OH -> CH2O + H2O                  { A = 5.00E+12 n =   .00 E =    .00 }
363    
364    # Chai, Hu, Dibble 2014
365    G78f: CH3O  + O2 -> CH2O + HO2                  { A = 2.29E+03 n =  2.40 E =   1.73 }
366    
367  G82f: CH2OH + H + M9 -> CH3OH + M9              { A = 4.36E+31 n = -4.65 E =  21.26  G79f: CH2OH + O  -> CH2O + OH                   { A = 1.00E+13 n =   .00 E =    .00 }
368                                                    Ai= 1.06E+12 ni=  0.50 Ei=   0.36  G80f: CH2OH + OH -> CH2O + H2O                  { A = 5.00E+12 n =   .00 E =    .00 }
                                                   fcA = 0.400  fctA = 100  
                                                   fcb = 0.600  fctb = 9000  
                                                   fcc = 1.0    fctc = 10000  }  
 G83f: CH2OH + H -> CH3 + OH                     { A = 1.65E+11 n =  0.65 E =  -1.19 }  
 G84f: CH2OH + H -> S-CH2 + H2O                  { A = 3.28E+13 n = -0.09 E =   2.55 }  
   
 G85f: CH2OH + H  -> CH2O + H2                   { A = 2.00E+13 n =   .00 E =    .00 }  
 G86f: CH2OH + O  -> CH2O + OH                   { A = 1.00E+13 n =   .00 E =    .00 }  
 G87f: CH2OH + OH -> CH2O + H2O                  { A = 5.00E+12 n =   .00 E =    .00 }  
 G88f: CH2OH + O2 -> CH2O + HO2                  { A = 1.80E+13 n =   .00 E =   3.77 }  
369    
370  G89f: CH3O + H -> CH2OH + H                     { A = 4.15E+07 n =  1.63 E =   8.05 }  # Grotheer et al. 1988
371    G81f: CH2OH + O2 -> CH2O + HO2                  { A = 2.41E+14 n =   .00 E =  20.99 }
372    
373    
374  # Methane  # Methane
375  # -------  # -------
376    
377  G90f: CH4 + H     -> CH3 + H2                   { A = 6.60E+08 n =  1.62 E =  45.36 }  G82f: CH4 + H     -> CH3 + H2                   { A = 6.60E+08 n =  1.62 E =  45.36 }
378  G91f: CH4 + O     -> CH3 + OH                   { A = 1.02E+09 n =  1.50 E =  35.98 }  G83f: CH4 + O     -> CH3 + OH                   { A = 1.02E+09 n =  1.50 E =  35.98 }
379  G92f: CH4 + OH    -> CH3 + H2O                  { A = 1.00E+08 n =  1.60 E =  13.05 }  G84f: CH4 + OH    -> CH3 + H2O                  { A = 1.00E+08 n =  1.60 E =  13.05 }
380  G94f: CH4 + T-CH2 -> CH3 + CH3                  { A = 2.46E+06 n =  2.00 E =  34.60 }  G85f: CH4 + T-CH2 -> CH3 + CH3                  { A = 2.46E+06 n =  2.00 E =  34.60 }
381  G95f: CH4 + S-CH2 -> CH3 + CH3                  { A = 1.60E+13 n =   .00 E =  -2.39 }  G86f: CH4 + S-CH2 -> CH3 + CH3                  { A = 1.60E+13 n =   .00 E =  -2.39 }
382    
383  G93f: CH4 + CH -> C2H4 + H                      { A = 6.00E+13 n =   .00 E =    .00 }  G87f: CH4 + CH -> C2H4 + H                      { A = 6.00E+13 n =   .00 E =    .00 }
384    
385    
386  # Methanol  # Methanol
387  # --------  # --------
388    
389  G96f: CH3OH + H   -> CH2OH + H2                 { A = 1.70E+07 n =  2.10 E =  20.38 }  # Jasper, Klippenstein, Harding, Ruscic 2007 - refitted
390  G97f: CH3OH + O   -> CH2OH + OH                 { A = 3.88E+05 n =  2.50 E =  12.97 }  G90f: CH3OH + M9 -> CH3 + OH + M9               { A = 5.39E+51 n = -9.36 E = 435.03
391  G98f: CH3OH + OH  -> CH2OH + H2O                { A = 1.44E+06 n =  2.00 E =  -3.52 }                                                    Ai= 2.08E+18 ni= -0.61 Ei= 387.21
392  G99f: CH3OH + CH3 -> CH2OH + CH4                { A = 3.00E+07 n =  1.50 E =  41.59 }                                                    fcA = 0.2344 fctA = 59.51
393                                                      fcb = 0.7656 fctb = 1910
394  G100f: CH3OH + H   -> CH3O + H2                 { A = 4.20E+06 n =  2.10 E =  20.38 }                                                    fcc = 1.0    fctc = 9374 }
395  G101f: CH3OH + O   -> CH3O + OH                 { A = 1.30E+05 n =  2.50 E =  20.92 }  G91f: CH3OH + M9 -> S-CH2 + H2O + M9            { A = 7.76E+48 n = -8.68 E = 420.25
396  G102f: CH3OH + OH  -> CH3O + H2O                { A = 6.30E+06 n =  2.00 E =   6.28 }                                                    Ai= 3.12E+18 ni= -1.02 Ei= 383.74
397  G103f: CH3OH + CH3 -> CH3O + CH4                { A = 1.00E+07 n =  1.50 E =  41.59 }                                                    fcA = 0.0078 fctA = 47310
398                                                      fcb = 0.9922 fctb = 943
399                                                      fcc = 1.0    fctc = 47110 }
400    
401    # Meana-Paneda, Truhlar, Fernandez-Ramos 2011
402    G92f: CH3OH + H  -> CH2OH + H2                  { A = 1.54E+06 n =  2.35 E =  24.73 }
403    G93f: CH3OH + H  -> CH3O  + H2                  { A = 5.48E+06 n =  2.15 E =  46.44 }
404    
405    G94f: CH3OH + O  -> CH2OH + OH                  { A = 3.88E+05 n =  2.50 E =  12.97 }
406    G95f: CH3OH + O  -> CH3O  + OH                  { A = 1.30E+05 n =  2.50 E =  20.92 }
407    
408    # Zaczek, Lam, Davidson, Hanson 2014 - Total rate
409    # Rasmussen, Wassard et al. 2008 - branching ratios
410    G96f: CH3OH + OH -> CH2OH + H2O                 { A = 5.14E+04 n =  2.62 E =  -2.85 }
411    G97f: CH3OH + OH -> CH3O  + H2O                 { A = 5.71E+03 n =  2.62 E =  -2.85 }
412    
413    # Peukert & Michael 2013
414    G98f: CH3OH + CH3 -> CH2OH + CH4                { A = 4.90E+12 n =  0.01 E =  63.09 }
415    G99f: CH3OH + CH3 -> CH3O  + CH4                { A = 2.31E+13 n = -0.48 E =  61.07 }
416    
417    # Klippenstein, Harding, Davis, Tomlin, Skodje 2011
418    G100: CH3OH + O2  -> CH2OH + HO2                { A = 3.58E+05 n =  2.27 E = 178.92 }
419    
420    # Alecu & Truhlar 2011
421    G101f: CH3OH + HO2 -> CH2OH + H2O2              { A = 1.62E-04 n =  4.99 E =  44.26 }
422    G102f: CH3OH + HO2 -> CH3O  + H2O2              { A = 8.65E-01 n =  3.89 E =  77.04 }
423    
424    
425  # Acetyl radical  # Acetyl radical
# Line 420  G108f: C2H + H2 -> C2H2 + H                    { A = 2.36 Line 440  G108f: C2H + H2 -> C2H2 + H                    { A = 2.36
440    
441  # Ketenyl radical  # Ketenyl radical
442  # ---------------  # ---------------
 # Revised based on Carl, Vereecken & Peeters 2007  
443    
444  G109f: HCCO + H     -> S-CH2 + CO               { A = 1.00E+14 n =   .00 E =    .00 }  G109f: HCCO + H     -> S-CH2 + CO               { A = 1.00E+14 n =   .00 E =    .00 }
445  G110f: HCCO + CH    -> C2H2  + CO               { A = 5.00E+13 n =   .00 E =    .00 }  G110f: HCCO + CH    -> C2H2  + CO               { A = 5.00E+13 n =   .00 E =    .00 }
446  G111f: HCCO + T-CH2 -> C2H3  + CO               { A = 3.00E+13 n =   .00 E =    .00 }  G111f: HCCO + T-CH2 -> C2H3  + CO               { A = 3.00E+13 n =   .00 E =    .00 }
447  G112f: HCCO + CH3   -> C2H4  + CO               { A = 5.00E+13 n =   .00 E =    .00 }  G112f: HCCO + CH3   -> C2H4  + CO               { A = 5.00E+13 n =   .00 E =    .00 }
 G113 : HCCO + HCCO  -> C2H2  + 2 CO             { A = 1.00E+13 n =   .00 E =    .00 }  
448    
449  G114 : HCCO + O  -> H  + 2 CO                   { A = 7.22E+13 n =   .00 E =    .00 }  # Chikan, Leone 2005
450    G113 : HCCO + O  -> HCO + CO                    { A = 7.83E+13 n =   .00 E =    .00 }
451    G114 : HCCO + O  -> CO2 + CH                    { A = 4.82E+12 n =   .00 E =    .00 }
452    
453  # Mai, Raghunath, Le, Huynh, Nam, Lin 2014  # Mai, Raghunath, Le, Huynh, Nam, Lin 2014
454  G115f: HCCO + OH -> CH2O + CO                   { A = 1.88E+16 n = -0.59 E =   0.61 }  # Assumed decomposition of HCOH into HCO+H
455    G115 : HCCO + OH -> CO + HCO + H                { A = 2.62E+15 n = -0.41 E =   4.21 }
456  G116f: HCCO + OH -> T-CH2 + CO2                 { A = 8.97E+04 n =  2.09 E =  -9.19 }  G116f: HCCO + OH -> T-CH2 + CO2                 { A = 8.97E+04 n =  2.09 E =  -9.19 }
457    
458  # Klippenstein, Miller, Harding 2002  # Klippenstein, Miller, Harding 2002
# Line 444  G118 : HCCO + O2 -> 2CO + OH                   { A = 1.9 Line 465  G118 : HCCO + O2 -> 2CO + OH                   { A = 1.9
465    
466  # Miller & Klippenstein 2004  # Miller & Klippenstein 2004
467  # Refitted TROE form  # Refitted TROE form
468  G119f: C2H2 + H + M9 -> C2H3 + M9               { A = 6.34E+31 n = -4.66 E =  15.82  G119f: C2H2 + H + M9 -> C2H3 + M9               { A = 9.06E+31 n = -4.66 E =  15.82
469                                                    Ai= 1.71E+10 ni=  1.27 Ei=  11.33                                                    Ai= 1.71E+10 ni=  1.27 Ei=  11.33
470                                                    fcA = 0.751  fctA = 12.1                                                    fcA = 0.751  fctA = 12.1
471                                                    fcb = 0.249  fctb = 10000                                                    fcb = 0.249  fctb = 10000
# Line 480  G130f: CH2CO + OH    -> HCCO + H2O             { A Line 501  G130f: CH2CO + OH    -> HCCO + H2O             { A
501  G131f: CH2CO + T-CH2 -> HCCO + CH3              { A = 3.60E+13 n =   .00 E =  46.02 }  G131f: CH2CO + T-CH2 -> HCCO + CH3              { A = 3.60E+13 n =   .00 E =  46.02 }
502    
503  # Woods & Haynes 1994  # Woods & Haynes 1994
504  G132f: CH2CO + CH3 -> HCCO + CH4                { A = 7.50E+12 n =   .00 E =  54.39 }  G132f: CH2CO + CH3   -> HCCO + CH4              { A = 7.50E+12 n =   .00 E =  54.39 }
505  G133f: CH2CO + CH3 -> C2H5 + CO                 { A = 9.00E+10 n =   .00 E =    .00 }  G133f: CH2CO + CH3   -> C2H5 + CO               { A = 9.00E+10 n =   .00 E =    .00 }
506    
507  # Senosiain, Klippenstein & Miller 2006  # Senosiain, Klippenstein & Miller 2006
508  G134f: CH2CO + H     -> CH3   + CO              { A = 7.77E+08 n =  1.45 E =  11.63 }  G134f: CH2CO + H     -> CH3   + CO              { A = 7.77E+08 n =  1.45 E =  11.63 }
# Line 490  G134f: CH2CO + H     -> CH3   + CO             { A Line 511  G134f: CH2CO + H     -> CH3   + CO             { A
511  G135f: CH2CO + OH    -> CH2OH + CO              { A = 5.00E+12 n =   .00 E =    .00 }  G135f: CH2CO + OH    -> CH2OH + CO              { A = 5.00E+12 n =   .00 E =    .00 }
512  G136f: CH2CO + T-CH2 -> C2H4  + CO              { A = 1.00E+12 n =   .00 E =    .00 }  G136f: CH2CO + T-CH2 -> C2H4  + CO              { A = 1.00E+12 n =   .00 E =    .00 }
513    
514  G137f: CH2CO + O  -> T-CH2 + CO2                { A = 1.75E+12 n =   .00 E =   5.65 }  G137f: CH2CO + O     -> T-CH2 + CO2             { A = 1.75E+12 n =   .00 E =   5.65 }
515    
516    
517  # Vinyl radical  # Vinyl radical
# Line 504  G138f: C2H3 + H + M9 -> C2H4 + M9              { A Line 525  G138f: C2H3 + H + M9 -> C2H4 + M9              { A
525  G139f: C2H3 + H  -> C2H2 + H2                   { A = 3.00E+13 n =   .00 E =    .00 }  G139f: C2H3 + H  -> C2H2 + H2                   { A = 3.00E+13 n =   .00 E =    .00 }
526    
527  # Harding, Klippenstein & Georgievskii 2005  # Harding, Klippenstein & Georgievskii 2005
528  G140f: C2H3 + O  -> CH2CHO                      { A = 1.03E+13 n =  0.21 E =  -1.79 }  G140f: C2H3 + O  -> CH3 + CO                    { A = 1.03E+13 n =  0.21 E =  -1.79 }
529    
530  G141f: C2H3 + OH -> C2H2 + H2O                  { A = 5.00E+12 n =   .00 E =    .00 }  G141f: C2H3 + OH -> C2H2 + H2O                  { A = 5.00E+12 n =   .00 E =    .00 }
531  G142f: C2H3 + O2 -> C2H2 + HO2                  { A = 1.34E+06 n =  1.61 E =  -1.61 }  G142f: C2H3 + O2 -> C2H2 + HO2                  { A = 1.34E+06 n =  1.61 E =  -1.61 }
# Line 512  G142f: C2H3 + O2 -> C2H2 + HO2                         { A = Line 533  G142f: C2H3 + O2 -> C2H2 + HO2                         { A =
533  # Stoliarov et al. 2002  # Stoliarov et al. 2002
534  G143f: C2H3 + CH3 -> C2H2 + CH4                 { A = 9.03E+12 n =   .00 E =  -3.20 }  G143f: C2H3 + CH3 -> C2H2 + CH4                 { A = 9.03E+12 n =   .00 E =  -3.20 }
535    
536  G144f: C2H3 + O2 -> CH2CHO + O                  { A = 3.03E+11 n =  0.29 E =   0.05 }  # Oguchi, Sato, Matsui 2009
537  G145f: C2H3 + O2 -> HCO + CH2O                  { A = 4.58E+16 n = -1.39 E =   4.25 }  # Matsugi, Miyoshi 2014
538    G144f: C2H3 + O2 -> CH2CHO + O                  { A = 3.80E+11 n =  0.19 E =   0.20 }
539    G145f: C2H3 + O2 -> CH2O + HCO                  { A = 4.05E+17 n = -1.86 E =   4.88 }
540    G146 : C2H3 + O2 -> CH2O + CO + H               { A = 2.22E+16 n = -1.35 E =   3.28 }
541    
542  G146f: C2H3 + H2O2 -> C2H4 + HO2                { A = 1.21E+10 n =   .00 E =  -2.49 }  G147f: C2H3 + H2O2 -> C2H4 + HO2                { A = 1.21E+10 n =   .00 E =  -2.49 }
543  G147f: C2H3 + HCO  -> C2H4 + CO                 { A = 9.00E+13 n =   .00 E =    .00 }  G148f: C2H3 + HCO  -> C2H4 + CO                 { A = 9.00E+13 n =   .00 E =    .00 }
544    
545    
546  # CH2CHO  # CH2CHO
547  # ------  # ------
548    
549  # Senosiain, Klippenstein & Miller 2006  # Senosiain, Klippenstein & Miller 2006
550  G148f: CH2CHO -> CH2CO + H                      { A = 1.32E+34 n = -6.57 E = 202.45 }  G149f: CH2CHO -> CH2CO + H                      { A = 1.32E+34 n = -6.57 E = 202.45 }
551  G149f: CH2CHO -> CH3 + CO                       { A = 6.51E+34 n = -6.87 E = 197.46 }  G150f: CH2CHO -> CH3 + CO                       { A = 6.51E+34 n = -6.87 E = 197.46 }
552    
553  # Same as for C2H5 + O  # Same as for C2H5 + O
554  G150f: CH2CHO + O  -> CH2O + HCO                { A = 3.17E+13 n =  0.03 E =  -1.65 }  G151f: CH2CHO + O  -> CH2O + HCO                { A = 3.17E+13 n =  0.03 E =  -1.65 }
555    
556  G151 : CH2CHO + O2 -> CH2O + CO + OH            { A = 1.81E+10 n =   .00 E =   0.00 }  G152 : CH2CHO + O2 -> CH2O + CO + OH            { A = 1.81E+10 n =   .00 E =   0.00 }
557  G152 : CH2CHO + O2 -> 2 HCO + OH                { A = 2.35E+10 n =   .00 E =   0.00 }  G153 : CH2CHO + O2 -> 2 HCO + OH                { A = 2.35E+10 n =   .00 E =   0.00 }
558  G153f: CH2CHO + H  -> CH2CO + H2                { A = 1.10E+13 n =   .00 E =   0.00 }  G154f: CH2CHO + H  -> CH2CO + H2                { A = 1.10E+13 n =   .00 E =   0.00 }
559  G154f: CH2CHO + OH -> CH2CO + H2O               { A = 1.20E+13 n =   .00 E =   0.00 }  G155f: CH2CHO + OH -> CH2CO + H2O               { A = 1.20E+13 n =   .00 E =   0.00 }
560    
561  G155f: CH2CHO + H   -> CH3   + HCO              { A = 2.20E+13 n =   .00 E =   0.00 }  G156f: CH2CHO + H   -> CH3   + HCO              { A = 2.20E+13 n =   .00 E =   0.00 }
562  G156f: CH2CHO + OH  -> CH2OH + HCO              { A = 3.01E+13 n =   .00 E =   0.00 }  G157f: CH2CHO + OH  -> CH2OH + HCO              { A = 3.01E+13 n =   .00 E =   0.00 }
563  G157f: CH2CHO + CH3 -> C2H5  + HCO              { A = 4.90E+14 n = -0.50 E =    .00 }  G158f: CH2CHO + CH3 -> C2H5  + HCO              { A = 4.90E+14 n = -0.50 E =    .00 }
564    
565    
566  # Acetaldehyde  # Acetaldehyde
567  # ------------  # ------------
568    # Mendes, Zhou, Curran 2014
569  # Baulch et al. 2005 - HPL - Backward  # (O/O2 rates as before/CH2O)
570  # Modified for collision limit  # (OH rate from CH2O x 0.5)
571  G158f: CH3 + HCO -> CH3CHO                      { A = 5.00E+13 n =   .00 E =    .00 }  
572    # Sivaramakrishnan, Michael, Klippenstein 2010
573  G159f: CH3CHO + O   -> CH2CHO + OH              { A = 2.92E+12 n =   .00 E =   7.57 }  G159f: CH3CHO + M9 -> CH3 + HCO + M9            { A = 1.63E+59 n =-11.34 E = 401.32
574  G160f: CH3CHO + H   -> CH2CHO + H2              { A = 2.05E+09 n =  1.16 E =  10.06 }                                                    Ai= 2.72E+22 ni= -1.74 Ei= 361.33
575                                                      fcA = 0.0    fctA = 1
576  G161 : CH3CHO + H   -> CH3 + CO + H2            { A = 2.05E+09 n =  1.16 E =  10.06 }                                                    fcb = 0.0    fctb = 1
577  G162 : CH3CHO + O   -> CH3 + CO + OH            { A = 2.92E+12 n =   .00 E =   7.57 }                                                    fcc = 0.138  fctc = -670 }
578  G163 : CH3CHO + OH  -> CH3 + CO + H2O           { A = 2.34E+10 n =   .73 E =  -4.66 }  G160 : CH3CHO + H   -> CH3 + CO + H2            { A = 1.31E+05 n =  2.58 E =   5.10 }
579  G164 : CH3CHO + O2  -> CH3 + CO + HO2           { A = 3.01E+13 n =   .00 E = 163.80 }  G161f: CH3CHO + H   -> CH2CHO + H2              { A = 2.72E+03 n =  3.10 E =  21.78 }
580  G165 : CH3CHO + HO2 -> CH3 + CO + H2O2          { A = 3.01E+12 n =   .00 E =  49.89 }  
581  G166 : CH3CHO + CH3 -> CH3 + CO + CH4           { A = 2.72E+06 n =  1.77 E =  24.77 }  G162 : CH3CHO + O   -> CH3 + CO + OH            { A = 1.95E+13 n =   .00 E =  14.81 }
582    G163 : CH3CHO + OH  -> CH3 + CO + H2O           { A = 9.70E+05 n =  2.11 E =  -7.06 }
583    G164 : CH3CHO + O2  -> CH3 + CO + HO2           { A = 5.00E+13 n =   .00 E = 167.36 }
584    G165 : CH3CHO + HO2 -> CH3 + CO + H2O2          { A = 2.78E-03 n =  4.50 E =  20.20 }
585    G166 : CH3CHO + CH3 -> CH3 + CO + CH4           { A = 1.55E+00 n =  3.70 E =  19.10 }
586    
587    G167f: CH3CHO + O   -> CH2CHO + OH              { A = 2.92E+12 n =   .00 E =   7.57 }
588    G168f: CH3CHO + OH  -> CH2CHO + H2O             { A = 6.06E-01 n =  3.90 E =  -4.47 }
589    G169f: CH3CHO + HO2 -> CH2CHO + H2O2            { A = 5.43E-02 n =  4.10 E =  78.02 }
590    G170f: CH3CHO + CH3 -> CH2CHO + CH4             { A = 1.44E+00 n =  3.70 E =  37.06 }
591    
592    
593  # Ethylene  # Ethylene
594  # --------  # --------
595    
596  # Pilla, Davidson, Hanson 2010  # Ren, Davidson, Hanson 2012
597  G167f: C2H4 + M9 -> H2C2 + H2 + M9              { A = 5.50E+14 n =   .00 E = 226.97 }  G171 : C2H4 + M9 -> H2C2 + H2 + M9              { A = 3.71E+16 n =   .00 E = 283.76 }
598    
599  # Miller & Klippenstein 2004  # Miller & Klippenstein 2004
600  # Refitted TROE form  # Refitted TROE form
601  G168f: C2H4 + H + M9 -> C2H5 + M9               { A = 2.03E+39 n = -6.64 E =  24.14  G172f: C2H4 + H + M9 -> C2H5 + M9               { A = 2.89E+39 n = -6.64 E =  24.14
602                                                    Ai= 1.37E+09 ni=  1.46 Ei=   5.67                                                    Ai= 1.37E+09 ni=  1.46 Ei=   5.67
603                                                    fcA = 0.74   fctA = 361.7                                                    fcA = 0.74   fctA = 361.7
604                                                    fcb = 0.26   fctb = 10000                                                    fcb = 0.26   fctb = 10000
605                                                    fcc = 1.0    fctc = 9096 }                                                    fcc = 1.0    fctc = 9096 }
606    
607  # Huynh, Panasewicz, Ratkiewicz, Truong 2007  # Tautermann, Wellenzohn, Clary 2006 (written as reversed)
608  # Closer to the recommendation of Baulch et al. 2005  # 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007
609  G169f: C2H4 + H -> C2H3 + H2                    { A = 1.27E+05 n =  2.75 E =  48.74 }  # Close to the recommendation of Baulch et al. 2005
610    G173f: C2H4 + H -> C2H3 + H2                    { A = 1.16E+07 n =  2.23 E =  55.80 }
611    
612  # Nguyen, Vereecken, Hou, Nguyen, Peeters 2005  # Nguyen, Vereecken, Hou, Nguyen, Peeters 2005
613  G170f: C2H4 + O -> CH2CHO + H                   { A = 7.66E+09 n =  0.88 E =   4.77 }  G174f: C2H4 + O -> CH2CHO + H                   { A = 7.66E+09 n =  0.88 E =   4.77 }
614  G171f: C2H4 + O -> T-CH2 + CH2O                 { A = 7.15E+04 n =  2.47 E =   3.89 }  G175f: C2H4 + O -> T-CH2 + CH2O                 { A = 7.15E+04 n =  2.47 E =   3.89 }
615  G172f: C2H4 + O -> CH3 + HCO                    { A = 3.89E+08 n =  1.36 E =   3.71 }  G176f: C2H4 + O -> CH3 + HCO                    { A = 3.89E+08 n =  1.36 E =   3.71 }
616    
617  # Vasu, Hong, Davidson, Hanson, Golden 2010  # Vasu, Hong, Davidson, Hanson, Golden 2010
618  G173f: C2H4 + OH -> C2H3 + H2O                  { A = 2.23E+04 n =  2.75 E =   9.27 }  G177f: C2H4 + OH -> C2H3 + H2O                  { A = 2.23E+04 n =  2.75 E =   9.27 }
619    
620  # Wang 2001  # Wang 2001
621  G174f: C2H4 + O2  -> C2H3 + HO2                 { A = 4.22E+13 n =   .00 E = 259.83 }  G178f: C2H4 + O2  -> C2H3 + HO2                 { A = 4.22E+13 n =   .00 E = 259.83 }
622  G175 : C2H4 + O2  -> CH3 + CO2 + H              { A = 4.90E+12 n =  0.42 E = 317.15 }  G179 : C2H4 + O2  -> CH3 + CO2 + H              { A = 4.90E+12 n =  0.42 E = 317.15 }
623    
624  # Miller & Klippenstein 2013  # Miller & Klippenstein 2013
625  G176f: C2H4 + CH3 -> C2H3 + CH4                 { A = 2.06E-01 n =  3.94 E =  51.98 }  G180f: C2H4 + CH3 -> C2H3 + CH4                 { A = 1.05E+02 n =  3.22 E =  59.86 }
626    
627  G177f: C2H4 + CH3 + M9 -> N-C3H7 + M9           { A = 3.00E+63 n = -14.6 E =  76.02  G181f: C2H4 + CH3 + M9 -> N-C3H7 + M9           { A = 3.00E+63 n = -14.6 E =  76.02
628                                                    Ai= 2.55E+06 ni=  1.60 Ei=  23.85                                                    Ai= 2.55E+06 ni=  1.60 Ei=  23.85
629                                                    fcA = 0.8106 fctA = 277                                                    fcA = 0.8106 fctA = 277
630                                                    fcb = 0.1894 fctb = 8748                                                    fcb = 0.1894 fctb = 8748
# Line 600  G177f: C2H4 + CH3 + M9 -> N-C3H7 + M9          { Line 634  G177f: C2H4 + CH3 + M9 -> N-C3H7 + M9          {
634  # Ethyl radical  # Ethyl radical
635  # -------------  # -------------
636    
637  G178f: C2H5 + H + M9 -> C2H6 + M9               { A = 1.99E+41 n = -7.08 E =  27.97  G182f: C2H5 + H + M9 -> C2H6 + M9               { A = 1.99E+41 n = -7.08 E =  27.97
638                                                    Ai= 5.21E+17 ni= -0.99 Ei=   6.61                                                    Ai= 5.21E+17 ni= -0.99 Ei=   6.61
639                                                    fcA = 0.1578 fctA = 125                                                    fcA = 0.1578 fctA = 125
640                                                    fcb = 0.8422 fctb = 2219                                                    fcb = 0.8422 fctb = 2219
641                                                    fcc = 1.0    fctc = 6882  }                                                    fcc = 1.0    fctc = 6882  }
642    
643  G179f: C2H5 + H   -> C2H4 + H2                  { A = 2.00E+12 n =   .00 E =    .00 }  G183f: C2H5 + H   -> C2H4 + H2                  { A = 2.00E+12 n =   .00 E =    .00 }
644    G184f: C2H5 + OH  -> C2H4 + H2O                 { A = 2.41E+13 n =   .00 E =    .00 }
645    
646  # Miller, Klippenstein & Robertson 2000  # Miller, Klippenstein & Robertson 2000
647  G180f: C2H5 + O2  -> C2H4 + HO2                 { A = 1.92E+07 n =  1.02 E =  -8.51 }  G185f: C2H5 + O2  -> C2H4 + HO2                 { A = 1.92E+07 n =  1.02 E =  -8.51 }
648    
649  # Zhu, Xu & Lin 2004  # Zhu, Xu & Lin 2004
650  G181f: C2H5 + CH3 -> C2H4 + CH4                 { A = 1.18E+04 n =  2.45 E =  12.22 }  G186f: C2H5 + CH3 -> C2H4 + CH4                 { A = 1.18E+04 n =  2.45 E =  12.22 }
651    
652  # Harding, Klippenstein & Georgievskii 2005  # Harding, Klippenstein & Georgievskii 2005
653  G182f: C2H5 + O -> CH3 + CH2O                   { A = 3.17E+13 n =  0.03 E =  -1.65 }  G187f: C2H5 + O -> CH3 + CH2O                   { A = 3.17E+13 n =  0.03 E =  -1.65 }
654    
655  # Ludwig et al. 2006  # Ludwig et al. 2006
656  G183f: C2H5 + HO2 -> C2H5O + OH                 { A = 3.10E+13 n =   .00 E =    .00 }  G188f: C2H5 + HO2 -> C2H5O + OH                 { A = 3.10E+13 n =   .00 E =    .00 }
657    
658  G184f: C2H5 + HCO -> C2H6 + CO                  { A = 1.20E+14 n =   .00 E =    .00 }  G189f: C2H5 + HCO -> C2H6 + CO                  { A = 1.20E+14 n =   .00 E =    .00 }
659  G185f: C2H5 + HO2 -> C2H6 + O2                  { A = 3.00E+11 n =   .00 E =    .00 }  G190f: C2H5 + HO2 -> C2H6 + O2                  { A = 3.00E+11 n =   .00 E =    .00 }
660  G186f: C2H5 + HO2 -> C2H4 + H2O2                { A = 3.00E+11 n =   .00 E =    .00 }  G191f: C2H5 + HO2 -> C2H4 + H2O2                { A = 3.00E+11 n =   .00 E =    .00 }
661    
662    
663  # Ethoxy radical  # Ethoxy radical
664  # --------------  # --------------
665    
666  # Dames 2014  # Dames 2014
667  G187f: C2H5O + M9 -> CH3 + CH2O + M9            { A = 4.70E+25 n = -3.00 E =  69.17  G192f: C2H5O + M9 -> CH3 + CH2O + M9            { A = 4.70E+25 n = -3.00 E =  69.17
668                                                    Ai= 6.31E+10 ni=  0.93 Ei=  71.54                                                    Ai= 6.31E+10 ni=  0.93 Ei=  71.54
669                                                    fcA = 0.574  fctA = 0.3                                                    fcA = 0.574  fctA = 0.3
670                                                    fcb = 0.426  fctb = 2046                                                    fcb = 0.426  fctb = 2046
671                                                    fcc = 1.0    fctc = 1e5  }                                                    fcc = 1.0    fctc = 1e5  }
672    
673  # Baulch et al. 2005  # Baulch et al. 2005
674  G188f: C2H5O + O2 -> CH3CHO + HO2               { A = 2.29E+10 n =   .00 E =   3.66 }  G193f: C2H5O + O2 -> CH3CHO + HO2               { A = 2.29E+10 n =   .00 E =   3.66 }
675    
676    
677  # Ethane  # Ethane
678  # ------  # ------
679    
680  # Oehlschlaeger et al. 2005  # Oehlschlaeger et al. 2005
681  G189f: C2H6 + M9 -> 2 CH3 + M9                  { A = 3.72E+65 n =-13.14 E = 425.01  G194f: C2H6 + M9 -> 2 CH3 + M9                  { A = 3.72E+65 n =-13.14 E = 425.01
682                                                    Ai= 1.88E+50 ni= -9.72 Ei= 449.12                                                    Ai= 1.88E+50 ni= -9.72 Ei= 449.12
683                                                    fcA = 0.61   fctA = 100                                                    fcA = 0.61   fctA = 100
684                                                    fcb = 0.39   fctb = 1900                                                    fcb = 0.39   fctb = 1900
# Line 651  G189f: C2H6 + M9 -> 2 CH3 + M9                 { A = 3 Line 686  G189f: C2H6 + M9 -> 2 CH3 + M9                 { A = 3
686    
687  # Chakraborty, Zhao, Lin, & Truhlar 2006  # Chakraborty, Zhao, Lin, & Truhlar 2006
688  # Fit 500-2000K  # Fit 500-2000K
689  G190f: C2H6 + H   -> C2H5 + H2                  { A = 1.70E+05 n =  2.70 E =  24.02 }  G195f: C2H6 + H   -> C2H5 + H2                  { A = 1.70E+05 n =  2.70 E =  24.02 }
690    
691  # Huynh, Zhang, Truong 2008  # Huynh, Zhang, Truong 2008
692  G191f: C2H6 + O   -> C2H5 + OH                  { A = 3.17E+01 n =  3.80 E =  13.10 }  G196f: C2H6 + O   -> C2H5 + OH                  { A = 3.17E+01 n =  3.80 E =  13.10 }
693    
694  # Krasnoperov & Michael 2004  # Krasnoperov & Michael 2004
695  G192f: C2H6 + OH  -> C2H5 + H2O                 { A = 1.61E+06 n =  2.22 E =   3.10 }  G197f: C2H6 + OH  -> C2H5 + H2O                 { A = 1.61E+06 n =  2.22 E =   3.10 }
696    
697  # Carstensen & Dean 2005  # Carstensen & Dean 2005
698  G193f: C2H6 + HO2 -> C2H5 + H2O2                { A = 2.61E+02 n =  3.37 E =  66.58 }  G198f: C2H6 + HO2 -> C2H5 + H2O2                { A = 2.61E+02 n =  3.37 E =  66.58 }
699    
700  G194f: C2H6 + S-CH2 -> C2H5 + CH3               { A = 4.00E+13 n =   .00 E =  -2.30 }  G199f: C2H6 + S-CH2 -> C2H5 + CH3               { A = 4.00E+13 n =   .00 E =  -2.30 }
701    
702  # Peukert, Labbe, Sivaramakrishnan, Michael 2013  # Peukert, Labbe, Sivaramakrishnan, Michael 2013
703  G195f: C2H6 + CH3  -> C2H5 + CH4                { A = 3.45E+01 n =  3.44 E =  43.47 }  G200f: C2H6 + CH3  -> C2H5 + CH4                { A = 3.45E+01 n =  3.44 E =  43.47 }
704    
705    
706  # Propyl radicals  # Propyl radicals
# Line 673  G195f: C2H6 + CH3  -> C2H5 + CH4               { A = Line 708  G195f: C2H6 + CH3  -> C2H5 + CH4               { A =
708    
709    
710  # Curran 2006 - HPL  # Curran 2006 - HPL
711  G196f: C3H6 + H + M9 -> N-C3H7 + M9             { A = 6.26E+38 n = -6.66 E =  29.29  G201f: C3H6 + H + M9 -> N-C3H7 + M9             { A = 6.26E+38 n = -6.66 E =  29.29
712                                                    Ai= 2.50E+11 ni=  0.51 Ei=  10.96                                                    Ai= 2.50E+11 ni=  0.51 Ei=  10.96
713                                                    fcA = 0.0    fctA = 1000                                                    fcA = 0.0    fctA = 1000
714                                                    fcb = 1.0    fctb = 1310                                                    fcb = 1.0    fctb = 1310
715                                                    fcc = 1.0    fctc = 48097 }                                                    fcc = 1.0    fctc = 48097 }
716  G197f: C3H6 + H + M9 -> I-C3H7 + M9             { A = 8.70E+42 n = -7.50 E =  19.75  G202f: C3H6 + H + M9 -> I-C3H7 + M9             { A = 8.70E+42 n = -7.50 E =  19.75
717                                                    Ai= 4.24E+11 ni=  0.51 Ei=   5.15                                                    Ai= 4.24E+11 ni=  0.51 Ei=   5.15
718                                                    fcA = 0.0    fctA = 1000                                                    fcA = 0.0    fctA = 1000
719                                                    fcb = 1.0    fctb = 645.4                                                    fcb = 1.0    fctb = 645.4
720                                                    fcc = 1.0    fctc = 6844.3 }                                                    fcc = 1.0    fctc = 6844.3 }
721    
722  G198f: N-C3H7 + H -> C2H5 + CH3                 { A = 3.70E+24 n = -2.92 E =  52.32 }  G203f: N-C3H7 + H -> C2H5 + CH3                 { A = 3.70E+24 n = -2.92 E =  52.32 }
723  G199f: I-C3H7 + H -> C2H5 + CH3                 { A = 1.40E+28 n = -3.94 E =  66.59 }  G204f: I-C3H7 + H -> C2H5 + CH3                 { A = 1.40E+28 n = -3.94 E =  66.59 }
724  G200f: N-C3H7 + H -> C3H6 + H2                  { A = 1.80E+12 n =   .00 E =    .00 }  G205f: N-C3H7 + H -> C3H6 + H2                  { A = 1.80E+12 n =   .00 E =    .00 }
725  G201f: I-C3H7 + H -> C3H6 + H2                  { A = 3.20E+12 n =   .00 E =    .00 }  G206f: I-C3H7 + H -> C3H6 + H2                  { A = 3.20E+12 n =   .00 E =    .00 }
726  G202f: N-C3H7 + O -> C2H5 + CH2O                { A = 9.60E+13 n =   .00 E =    .00 }  G207f: N-C3H7 + O -> C2H5 + CH2O                { A = 9.60E+13 n =   .00 E =    .00 }
727  G203f: I-C3H7 + O -> CH3CHO + CH3               { A = 9.60E+13 n =   .00 E =    .00 }  G208f: I-C3H7 + O -> CH3CHO + CH3               { A = 9.60E+13 n =   .00 E =    .00 }
728  G204f: N-C3H7 + OH -> C3H6 + H2O                { A = 2.41E+13 n =   .00 E =    .00 }  G209f: N-C3H7 + OH -> C3H6 + H2O                { A = 2.41E+13 n =   .00 E =    .00 }
729  G205f: I-C3H7 + OH -> C3H6 + H2O                { A = 2.41E+13 n =   .00 E =    .00 }  G210f: I-C3H7 + OH -> C3H6 + H2O                { A = 2.41E+13 n =   .00 E =    .00 }
730    
731  # DeSain, Miller, Klippenstein & Taatjes 2003  # DeSain, Miller, Klippenstein & Taatjes 2003
732  G206f: N-C3H7 + O2 -> C3H6 + HO2                { A = 3.70E+16 n = -1.63 E =  14.30 }  G211f: N-C3H7 + O2 -> C3H6 + HO2                { A = 3.70E+16 n = -1.63 E =  14.30 }
733  G207f: I-C3H7 + O2 -> C3H6 + HO2                { A = 6.70E+20 n = -3.02 E =  10.48 }  G212f: I-C3H7 + O2 -> C3H6 + HO2                { A = 6.70E+20 n = -3.02 E =  10.48 }
734    
735  # Knyazev & Slagle 2001 - Total rate  # Knyazev & Slagle 2001 - Total rate
736  # Shafir, Slagle & Knyazev 2003 - Branching ratio  # Shafir, Slagle & Knyazev 2003 - Branching ratio
737  G208f: N-C3H7 + CH3 -> C3H6 + CH4               { A = 3.31E+12 n =   .00 E =  -3.22 }  G213f: N-C3H7 + CH3 -> C3H6 + CH4               { A = 3.31E+12 n =   .00 E =  -3.22 }
738    
739    
740  # Propane  # Propane
741  # -------  # -------
742    
743  # From Tsang 1988  # From Tsang 1988
744  G209f: N-C3H7 + H  + M9 -> C3H8 + M9            { A = 4.42E+61 n =-13.55 E =  47.52  G214f: N-C3H7 + H  + M9 -> C3H8 + M9            { A = 4.42E+61 n =-13.55 E =  47.52
745                                                    Ai= 3.61E+13 ni=   .00 Ei=    .00                                                    Ai= 3.61E+13 ni=   .00 Ei=    .00
746                                                    fcA = 0.685  fctA = 369                                                    fcA = 0.685  fctA = 369
747                                                    fcb = 0.315  fctb = 3285                                                    fcb = 0.315  fctb = 3285
748                                                    fcc = 1.0    fctc = 6667 }                                                    fcc = 1.0    fctc = 6667 }
749  G210f: I-C3H7 + H  + M9 -> C3H8 + M9            { A = 1.70E+58 n =-12.08 E =  47.13  G215f: I-C3H7 + H  + M9 -> C3H8 + M9            { A = 1.70E+58 n =-12.08 E =  47.13
750                                                    Ai= 2.40E+13 ni=   .00 Ei=    .00                                                    Ai= 2.40E+13 ni=   .00 Ei=    .00
751                                                    fcA = 0.502  fctA = 1314                                                    fcA = 0.502  fctA = 1314
752                                                    fcb = 0.498  fctb = 1314                                                    fcb = 0.498  fctb = 1314
753                                                    fcc = 1.0    fctc = 50000 }                                                    fcc = 1.0    fctc = 50000 }
754    
755  # Oehlschlaeger et al. 2005  # Oehlschlaeger et al. 2005
756  G211f: C3H8 + M9 -> C2H5 + CH3 + M9             { A = 5.64E+74 n =-15.74 E = 413.04  G216f: C3H8 + M9 -> C2H5 + CH3 + M9             { A = 5.64E+74 n =-15.74 E = 413.04
757                                                    Ai= 1.29E+37 ni= -5.84 Ei= 407.47                                                    Ai= 1.29E+37 ni= -5.84 Ei= 407.47
758                                                    fcA = 0.69   fctA = 50                                                    fcA = 0.69   fctA = 50
759                                                    fcb = 0.31   fctb = 3000                                                    fcb = 0.31   fctb = 3000
760                                                    fcc = 1.0    fctc = 9000 }                                                    fcc = 1.0    fctc = 9000 }
761  # Carstensen & Dean 2009  # Carstensen & Dean 2009
762  G212f: C3H8 + H   -> N-C3H7 + H2                { A = 9.36E+07 n =  1.97 E =  34.31 }  G217f: C3H8 + H   -> N-C3H7 + H2                { A = 9.36E+07 n =  1.97 E =  34.31 }
763  G213f: C3H8 + H   -> I-C3H7 + H2                { A = 7.60E+07 n =  1.86 E =  23.43 }  G218f: C3H8 + H   -> I-C3H7 + H2                { A = 7.60E+07 n =  1.86 E =  23.43 }
764    
765  G214f: C3H8 + O   -> N-C3H7 + OH                { A = 1.90E+05 n =  2.68 E =  15.55 }  G219f: C3H8 + O   -> N-C3H7 + OH                { A = 1.90E+05 n =  2.68 E =  15.55 }
766  G215f: C3H8 + O   -> I-C3H7 + OH                { A = 4.76E+04 n =  2.71 E =  08.81 }  G220f: C3H8 + O   -> I-C3H7 + OH                { A = 4.76E+04 n =  2.71 E =   8.81 }
767    
768  # Sivaramkrishnan, Srinivasan, Su, Michael 2009  # Sivaramkrishnan, Srinivasan, Su, Michael 2009
769  G216f: C3H8 + OH  -> N-C3H7 + H2O               { A = 5.15E+03 n =  2.94 E =  -1.75 }  G221f: C3H8 + OH  -> N-C3H7 + H2O               { A = 5.15E+03 n =  2.94 E =  -1.75 }
770  G217f: C3H8 + OH  -> I-C3H7 + H2O               { A = 1.81E+05 n =  2.44 E =  -2.24 }  G222f: C3H8 + OH  -> I-C3H7 + H2O               { A = 1.81E+05 n =  2.44 E =  -2.24 }
771    
772  G218f: C3H8 + CH3 -> N-C3H7 + CH4               { A = 9.03E-01 n =  3.65 E =  29.93 }  G223f: C3H8 + CH3 -> N-C3H7 + CH4               { A = 9.03E-01 n =  3.65 E =  29.93 }
773  G219f: C3H8 + CH3 -> I-C3H7 + CH4               { A = 1.51E+00 n =  3.46 E =  29.93 }  G224f: C3H8 + CH3 -> I-C3H7 + CH4               { A = 1.51E+00 n =  3.46 E =  29.93 }
774  G220f: C3H8 + HO2 -> N-C3H7 + H2O2              { A = 4.76E+04 n =  2.55 E =  69.00 }  G225f: C3H8 + HO2 -> N-C3H7 + H2O2              { A = 4.76E+04 n =  2.55 E =  69.00 }
775  G221f: C3H8 + HO2 -> I-C3H7 + H2O2              { A = 9.63E+03 n =  2.60 E =  58.20 }  G226f: C3H8 + HO2 -> I-C3H7 + H2O2              { A = 9.63E+03 n =  2.60 E =  58.20 }
776    
777    
778    
# Line 753  G221f: C3H8 + HO2 -> I-C3H7 + H2O2 Line 788  G221f: C3H8 + HO2 -> I-C3H7 + H2O2
788  # Propynylidene  # Propynylidene
789  # -------------  # -------------
790    
791  R005f: C3H2 + O     -> C3H2O                    { A = 1.36E+14 n =   .00 E =    .00 }  # Nguyen, Mebel, Lin, Kaiser 2001
792    # Loison, Bergeat 2008 (reduced to collision rate)
793    R004f: C2H2 + CH    -> C3H2 + H                 { A = 1.89E+14 n =   .00 E =    .00 }
794    
795    # Boullart, Devriendt, Borns, Peeters 1996
796    R005f: C3H2 + O     -> C2H + HCO                { A = 1.36E+14 n =   .00 E =    .00 }
797    
798  R006f: C3H2 + OH    -> C2H2 + HCO               { A = 1.00E+13 n =   .00 E =    .00 }  R006f: C3H2 + OH    -> C2H2 + HCO               { A = 1.00E+13 n =   .00 E =    .00 }
799  R007f: C3H2 + O2    -> HCCO + CO + H            { A = 1.25E+11 n =   .00 E =   4.18 }  R007f: C3H2 + O2    -> HCCO + CO + H            { A = 1.25E+11 n =   .00 E =   4.18 }
800  R008f: C3H2 + CH    -> C4H2 + H                 { A = 5.00E+13 n =   .00 E =    .00 }  R008f: C3H2 + CH    -> C4H2 + H                 { A = 5.00E+13 n =   .00 E =    .00 }
# Line 771  R012f: C2H + HCO -> C3H2O                      { A = 5.00E+ Line 812  R012f: C2H + HCO -> C3H2O                      { A = 5.00E+
812  R013f: C3H2O + H -> C2H2 + HCO                  { A = 3.46E+12 n =  0.44 E =  22.86 }  R013f: C3H2O + H -> C2H2 + HCO                  { A = 3.46E+12 n =  0.44 E =  22.86 }
813    
814  # Taken from CH3CHO  # Taken from CH3CHO
815  R014 : C3H2O + H   -> C2H + CO + H2             { A = 2.05E+09 n =  1.16 E =  10.06 }  R014 : C3H2O + H   -> C2H + CO + H2             { A = 1.31E+05 n =  2.58 E =   5.10 }
816  R015 : C3H2O + O   -> C2H + CO + OH             { A = 2.92E+12 n =   .00 E =   7.57 }  R015 : C3H2O + O   -> C2H + CO + OH             { A = 1.95E+13 n =   .00 E =  14.81 }
817  R016 : C3H2O + O2  -> C2H + CO + HO2            { A = 3.01E+13 n =   .00 E = 163.80 }  R016 : C3H2O + OH  -> C2H + CO + H2O            { A = 9.10E+05 n =  2.11 E =  -7.06 }
818  R017 : C3H2O + OH  -> C2H + CO + H2O            { A = 2.34E+10 n =   .73 E =  -4.66 }  R017 : C3H2O + O2  -> C2H + CO + HO2            { A = 5.00E+13 n =   .00 E = 167.36 }
819  R018 : C3H2O + HO2 -> C2H + CO + H2O2           { A = 3.01E+12 n =   .00 E =  49.89 }  R018 : C3H2O + HO2 -> C2H + CO + H2O2           { A = 2.78E-03 n =  4.50 E =  20.20 }
820  R019 : C3H2O + CH3 -> C2H + CO + CH4            { A = 2.72E+06 n =  1.77 E =  24.77 }  R019 : C3H2O + CH3 -> C2H + CO + CH4            { A = 1.55E+00 n =  3.70 E =  19.10 }
821    
822    
823  # Propargyl radical  # Propargyl radical
# Line 830  R037f: C3H3 + CH  -> I-C4H3 + H                        { A = Line 871  R037f: C3H3 + CH  -> I-C4H3 + H                        { A =
871  R038f: C3H3 + T-CH2 -> C4H4 + H                 { A = 5.00E+13 n =   .00 E =    .00 }  R038f: C3H3 + T-CH2 -> C4H4 + H                 { A = 5.00E+13 n =   .00 E =    .00 }
872    
873    
874  # Propyne & Allene  # Allene
875  # ----------------  # ------
876    
877  # Thiesemann, Clifford, Taatjes, Klippenstein 2001  # Thiesemann, Clifford, Taatjes, Klippenstein 2001
878  # Zhang, Maksyutenko, Kaiser 2012  # Zhang, Maksyutenko, Kaiser 2012
879  R200f: C2H4 + CH -> A-C3H4 + H                  { A = 9.98E+14 n = -0.31 E =    .00 }  R039f: C2H4 + CH -> A-C3H4 + H                  { A = 9.98E+14 n = -0.31 E =    .00 }
880    
881  # Miller & Klippenstein 2003 (1bar)  # Miller, Senosiain, Klippenstein, Georgievskii 2008
882  R039f: A-C3H4 -> P-C3H4                         { A = 7.76E+39 n = -7.80 E = 328.22 }  # Refitted 800K-2500K - 1bar
883    R041f: A-C3H4 + H -> C2H2 + CH3                 { A = 8.95E+13 n = -0.02 E =  47.07 }
884    R042f: A-C3H4 + H -> A-C3H5                     { A = 2.01E+49 n =-10.77 E =  82.10 }
885    R043f: A-C3H4 + H -> T-C3H5                     { A = 6.70E+42 n =-12.46 E =  68.45 }
886    
887  # Giri, Fernandes, Bentz, Hippler, Olzmann 2011  # Giri, Fernandes, Bentz, Hippler, Olzmann 2011
888  R040f: P-C3H4 + M0 -> C3H3 + H + M0             { A = 2.15E+43 n = -6.81 E = 420.61 }  R040f: A-C3H4 + M0  -> C3H3 + H + M0            { A = 2.15E+43 n = -6.81 E = 420.61 }
 R041f: A-C3H4 + M0 -> C3H3 + H + M0             { A = 2.15E+43 n = -6.81 E = 420.61 }  
889    
890  # Miller, Senosiain, Klippenstein, Georgievskii 2008  # Same as for C2H4
891  # Refitted 800K-2500K - 1bar  R044f: A-C3H4 + H   -> C3H3 + H2                { A = 1.33E+06 n =  2.53 E =  51.21 }
892  R042f: A-C3H4 + H -> C2H2 + CH3                 { A = 8.95E+13 n = -0.02 E =  47.07 }  R045f: A-C3H4 + OH  -> C3H3 + H2O               { A = 1.31E-01 n =  4.20 E =  -3.60 }
893    R046f: A-C3H4 + CH3 -> C3H3 + CH4               { A = 1.05E+02 n =  3.22 E =  59.86 }
894    R047f: A-C3H4 + HO2 -> C3H3 + H2O2              { A = 9.76E+10 n =  0.12 E =  97.78 }
895    
896    # Nguyen, Peeters & Vereecken 2006 - rate
897    # Leonori, Balucani et al. 2012 - products
898    R048f: A-C3H4 + O  -> C2H4 + CO                 { A = 9.63E+06 n =  2.05 E =   0.75 }
899    
900  # Sheen, Rosado-Reyes, Tsang 2013  # Liu, Maluc, Jonah 1988
901  R043f: C2H2 + CH3 -> P-C3H4 + H                 { A = 1.48E+11 n =  0.60 E =  59.86 }  R049f: A-C3H4 + OH -> CH2CO + CH3               { A = 4.03E+12 n =   .00 E =  -0.83 }
 R044f: P-C3H4 + H -> A-C3H4 + H                 { A = 1.58E+18 n = -1.00 E =  50.72 }  
902    
 # Miller, Senosiain, Klippenstein, Georgievskii 2008  
 # P=1bar  
 R045f: A-C3H4 + H -> A-C3H5                     { A = 2.01E+49 n =-10.77 E =  82.10 }  
 R046f: A-C3H4 + H -> T-C3H5                     { A = 6.70E+42 n =-12.46 E =  68.45 }  
 R047f: P-C3H4 + H -> T-C3H5                     { A = 8.83E+52 n =-12.36 E =  68.81 }  
 R048f: P-C3H4 + H -> S-C3H5                     { A = 1.53E+49 n =-11.97 E =  59.18 }  
903    
904  # 1/2 the rate for C2H6  # Propyne
905  R049f: P-C3H4 + H   -> C3H3 + H2                { A = 8.50E+04 n =  2.70 E =  24.02 }  # -------
 R050f: P-C3H4 + O   -> C3H3 + OH                { A = 1.59E+01 n =  3.80 E =  13.10 }  
 R051f: P-C3H4 + OH  -> C3H3 + H2O               { A = 8.05E+05 n =  2.22 E =   3.10 }  
 R052f: P-C3H4 + CH3 -> C3H3 + CH4               { A = 1.73E+01 n =  3.44 E =  43.47 }  
 R053f: P-C3H4 + HO2 -> C3H3 + H2O2              { A = 1.30E+02 n =  3.37 E =  66.58 }  
906    
907  # Same as for C2H4  # Miller & Klippenstein 2003 (1bar)
908  R054f: A-C3H4 + H   -> C3H3 + H2                { A = 1.33E+06 n =  2.53 E =  51.21 }  R050f: A-C3H4 -> P-C3H4                         { A = 7.76E+39 n = -7.80 E = 328.22 }
 R055f: A-C3H4 + OH  -> C3H3 + H2O               { A = 1.31E-01 n =  4.20 E =  -3.60 }  
 R056f: A-C3H4 + CH3 -> C3H3 + CH4               { A = 2.27E+05 n =  2.00 E =  38.49 }  
 R057f: A-C3H4 + HO2 -> C3H3 + H2O2              { A = 9.76E+10 n =  0.12 E =  97.78 }  
   
 # Nguyen, Peeters & Vereecken 2006  
 # Total rate assigned  
 R058f: A-C3H4 + O -> CH2CO + T-CH2              { A = 9.63E+06 n =  2.05 E =   0.75 }  
   
 # Adapted from C2H2+O  
 # Zhao, Wu, Zhao et al. 2009 - Products  
 R059f: P-C3H4 + O -> C2H4 + CO                  { A = 3.70E+09 n =  1.28 E =  10.34 }  
909    
910  # From C2H2 + OH  # Sheen, Rosado-Reyes, Tsang 2013
911  R060f: P-C3H4 + OH -> CH2CO + CH3               { A = 2.10E+01 n =  3.22 E =  -1.76 }  R051f: C2H2 + CH3 -> P-C3H4 + H                 { A = 1.48E+11 n =  0.60 E =  59.86 }
912  R061f: P-C3H4 + OH -> C2H5 + CO                 { A = 1.28E+09 n =  0.73 E =  10.79 }  R052f: P-C3H4 + H -> A-C3H4 + H                 { A = 1.58E+18 n = -1.00 E =  50.72 }
913    
914  R062f: A-C3H4 + C2H -> C2H2 + C3H3              { A = 1.00E+13 n =   .00 E =    .00 }  # Miller, Senosiain, Klippenstein, Georgievskii 2008 - P=1bar
915  R063f: P-C3H4 + C2H -> C2H2 + C3H3              { A = 1.00E+13 n =   .00 E =    .00 }  R053f: P-C3H4 + H -> T-C3H5                     { A = 8.83E+52 n =-12.36 E =  68.81 }
916    R054f: P-C3H4 + H -> S-C3H5                     { A = 1.53E+49 n =-11.97 E =  59.18 }
917    
918  # Liu, Maluc, Jonah 1988  # Giri, Fernandes, Bentz, Hippler, Olzmann 2011
919  R064f: A-C3H4 + OH -> CH2CO + CH3               { A = 4.03E+12 n =   .00 E =  -0.83 }  R055f: P-C3H4 + M0  -> C3H3 + H + M0            { A = 2.15E+43 n = -6.81 E = 420.61 }
920    
921    # 1/2 the rate for C2H6
922    R056f: P-C3H4 + H   -> C3H3 + H2                { A = 8.50E+04 n =  2.70 E =  24.02 }
923    R057f: P-C3H4 + O   -> C3H3 + OH                { A = 1.59E+01 n =  3.80 E =  13.10 }
924    R058f: P-C3H4 + OH  -> C3H3 + H2O               { A = 8.05E+05 n =  2.22 E =   3.10 }
925    R059f: P-C3H4 + CH3 -> C3H3 + CH4               { A = 1.73E+01 n =  3.44 E =  43.47 }
926    R060f: P-C3H4 + HO2 -> C3H3 + H2O2              { A = 1.30E+02 n =  3.37 E =  66.58 }
927    
928    # Adapted from C2H2+O (half-half)
929    # Zhao, Wu, Zhao et al. 2009 - Products (singlet)
930    # Balucani, Leonori et al. 2014 - Products (triplet)
931    R061f: P-C3H4 + O  -> C2H4 + CO                 { A = 1.85E+09 n =  1.28 E =  10.34 }
932    R062f: P-C3H4 + O  -> HCCO + CH3                { A = 1.85E+09 n =  1.28 E =  10.34 }
933    
934    # From C2H2 + OH
935    R063f: P-C3H4 + OH -> CH2CO + CH3               { A = 2.10E+01 n =  3.22 E =  -1.76 }
936    R064f: P-C3H4 + OH -> C2H5 + CO                 { A = 1.28E+09 n =  0.73 E =  10.79 }
937    
938    
939  # Propenal  # Propenal
# Line 897  R064f: A-C3H4 + OH -> CH2CO + CH3              { A = Line 942  R064f: A-C3H4 + OH -> CH2CO + CH3              { A =
942  R065f: C2H3 + HCO  -> C2H3CHO                   { A = 1.80E+13 n =   .00 E =    .00 }  R065f: C2H3 + HCO  -> C2H3CHO                   { A = 1.80E+13 n =   .00 E =    .00 }
943    
944  # Baulch et al. 2005 - adapted from CH3CHO  # Baulch et al. 2005 - adapted from CH3CHO
945  R066 : C2H3CHO + H   -> C2H3 + CO + H2          { A = 4.09E+09 n =  1.16 E =  10.06 }  R066 : C2H3CHO + H   -> C2H3 + CO + H2          { A = 1.31E+05 n =  2.58 E =   5.10 }
946  R067 : C2H3CHO + O   -> C2H3 + CO + OH          { A = 5.84E+12 n =   .00 E =   7.57 }  R067 : C2H3CHO + O   -> C2H3 + CO + OH          { A = 1.95E+13 n =   .00 E =  14.81 }
947  R068 : C2H3CHO + OH  -> C2H3 + CO + H2O         { A = 2.89E+08 n =  1.35 E =  -6.58 }  R068 : C2H3CHO + OH  -> C2H3 + CO + H2O         { A = 9.70E+05 n =  2.11 E =  -7.06 }
948  R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2        { A = 4.09E+04 n =  2.50 E =  42.69 }  R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2        { A = 2.78E-03 n =  4.50 E =  20.20 }
949  R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4         { A = 3.49E-08 n =  6.21 E =   6.82 }  R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4         { A = 1.55E+00 n =  3.70 E =  10.10 }
950    
951    
952  # Allyl radicals  # Allyl radical
953  # --------------  # -------------
   
 # Miller, Senosiain, Klippenstein, Georgievskii 2008  
 # Refitted 800K-2500K - P=1bar  
 R071f: C2H2 + CH3 -> S-C3H5                     { A = 7.45E+43 n =-10.13 E =  77.50 }  
954    
955  # Davis, Law, Wang 1999 (1bar)  # Stoliarov et al. 2002 - 1.33bar
956  R072f: A-C3H5 -> T-C3H5                         { A = 7.06E+56 n =-14.08 E = 317.43 }  R071f: C2H3 + CH3 -> A-C3H5 + H                 { A = 1.93E+18 n = -1.25 E =  32.09 }
 R073f: A-C3H5 -> S-C3H5                         { A = 5.00E+51 n =-13.02 E = 306.69 }  
 R074f: T-C3H5 -> S-C3H5                         { A = 1.50E+48 n =-12.71 E = 225.52 }  
957    
958  # Klippenstein, Harding, Georgievskii, Miller 2008  # Klippenstein, Harding, Georgievskii, Miller 2008
959  # Fitted 400K-2500K  # Fitted 400K-2500K
960  R075f: A-C3H5 + H      -> A-C3H4 + H2           { A = 9.56E+03 n =  2.80 E =  13.77 }  R072f: A-C3H5 + H      -> A-C3H4 + H2           { A = 9.56E+03 n =  2.80 E =  13.77 }
961    
962  # Tsang 1991  # Tsang 1991
963  R076f: A-C3H5 + OH     -> A-C3H4 + H2O          { A = 6.03E+12 n =   .00 E =    .00 }  R073f: A-C3H5 + OH     -> A-C3H4 + H2O          { A = 6.03E+12 n =   .00 E =    .00 }
964  R077f: A-C3H5 + CH3    -> A-C3H4 + CH4          { A = 3.01E+12 n = -0.32 E =  -0.55 }  R074f: A-C3H5 + CH3    -> A-C3H4 + CH4          { A = 3.01E+12 n = -0.32 E =  -0.55 }
965  R078f: A-C3H5 + C2H3   -> A-C3H4 + C2H4         { A = 2.41E+12 n =   .00 E =    .00 }  R075f: A-C3H5 + C2H3   -> A-C3H4 + C2H4         { A = 2.41E+12 n =   .00 E =    .00 }
966  R079f: A-C3H5 + C2H5   -> A-C3H4 + C2H6         { A = 9.64E+11 n =   .00 E =  -0.55 }  R076f: A-C3H5 + C2H5   -> A-C3H4 + C2H6         { A = 9.64E+11 n =   .00 E =  -0.55 }
967    
968    # Lynch, Annesley, Aul, Yang, Tranter 2013
969    R077f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6         { A = 7.50E+11 n =   .00 E =    .00 }
970    
971    # Hoyermann, et al. 2009 - equipartition
972    # Rate revised based on updated C2H5+O
973    R078f: A-C3H5 + O   -> C2H3CHO + H              { A = 1.69E+13 n =  0.03 E =  -1.65 }
974    R079 : A-C3H5 + O   -> C2H4 + CO + H            { A = 1.69E+13 n =  0.03 E =  -1.65 }
975    
976  # Lee & Bozzelli 2005  # Lee & Bozzelli 2005
977  R081f: A-C3H5 + O2  -> A-C3H4  + HO2            { A = 2.06E+04 n =  2.19 E =  73.60 }  R080f: A-C3H5 + O2  -> A-C3H4  + HO2            { A = 2.06E+04 n =  2.19 E =  73.60 }
978  R082f: A-C3H5 + O2  -> C2H3CHO + OH             { A = 3.36E+05 n =  1.81 E =  80.29 }  R081f: A-C3H5 + O2  -> C2H3CHO + OH             { A = 3.36E+05 n =  1.81 E =  80.29 }
979  R083 : A-C3H5 + O2  -> C2H2 + CH2O + OH         { A = 9.71E+20 n = -2.70 E = 104.52 }  R082 : A-C3H5 + O2  -> C2H2 + CH2O + OH         { A = 9.71E+20 n = -2.70 E = 104.52 }
980  R084f: A-C3H5 + O2  -> CH2CHO  + CH2O           { A = 3.08E+09 n =  0.37 E =  70.75 }  R083f: A-C3H5 + O2  -> CH2CHO  + CH2O           { A = 3.08E+09 n =  0.37 E =  70.75 }
981    
 # Estimated from C2H5+O  
 # Park, lee, Choi 2003 - Products  
 R085f: A-C3H5 + O   -> C2H3CHO + H              { A = 3.17E+13 n =  0.03 E =  -1.65 }  
   
 R086 : A-C3H5 + OH  -> C2H3CHO + H2             { A = 4.20E+32 n = -5.16 E = 126.05 }  
 R087f: A-C3H5 + HCO -> C3H6 + CO                { A = 6.00E+13 n =   .00 E =    .00 }  
 R088f: A-C3H5 + HO2 -> C3H6 + O2                { A = 2.66E+12 n =   .00 E =    .00 }  
982  # From A1CH2+HO2  # From A1CH2+HO2
983  R089f: A-C3H5 + HO2 -> C3H5O + OH               { A = 1.19E+09 n =  1.03 E =  -9.41 }  R084f: A-C3H5 + HO2 -> C3H5O + OH               { A = 1.19E+09 n =  1.03 E =  -9.41 }
984    
985    
986    # Propen-2-yl radical
987    # -------------------
988    
989    # From C2H3
990    R085f: T-C3H5 + H   -> P-C3H4 + H2              { A = 3.00E+13 n =   .00 E =    .00 }
991    R086f: T-C3H5 + OH  -> P-C3H4 + H2O             { A = 5.00E+12 n =   .00 E =    .00 }
992    R087f: T-C3H5 + O2  -> P-C3H4 + HO2             { A = 1.34E+06 n =  1.61 E =  -1.61 }
993    R088f: T-C3H5 + CH3 -> P-C3H4 + CH4             { A = 9.03E+12 n =   .00 E =  -3.20 }
994    
995    # From C2H5
996    R089f: T-C3H5 + H   -> A-C3H4 + H2              { A = 2.00E+12 n =   .00 E =    .00 }
997    R090f: T-C3H5 + OH  -> A-C3H4 + H2O             { A = 2.41E+13 n =   .00 E =    .00 }
998    R091f: T-C3H5 + O2  -> A-C3H4 + HO2             { A = 1.92E+07 n =  1.02 E =  -8.51 }
999    R092f: T-C3H5 + CH3 -> A-C3H4 + CH4             { A = 1.18E+04 n =  2.45 E =  12.22 }
1000    
1001  R090f: T-C3H5 + H   -> P-C3H4 + H2              { A = 3.34E+12 n =   .00 E =    .00 }  R093f: T-C3H5 + O   -> CH2CO + CH3              { A = 6.00E+13 n =   .00 E =    .00 }
1002  R091f: T-C3H5 + O   -> CH3 + CH2CO              { A = 6.00E+13 n =   .00 E =    .00 }  R094 : T-C3H5 + HO2 -> CH2CO + CH3 + OH         { A = 2.00E+13 n =   .00 E =    .00 }
1003  R092 : T-C3H5 + OH  -> CH3 + CH2CO + H          { A = 5.00E+12 n =   .00 E =    .00 }  
1004  R093 : T-C3H5 + HO2 -> CH3 + CH2CO + OH         { A = 2.00E+13 n =   .00 E =    .00 }  # Adapted from C2H3+O2 (both reactions lumped)
1005  R094f: T-C3H5 + HCO -> C3H6 + CO                { A = 9.00E+13 n =   .00 E =    .00 }  R095 : T-C3H5 + O2  -> CH2O + CH3 + CO          { A = 8.72E+16 n = -1.49 E =   3.66 }
1006  R095f: T-C3H5 + CH3 -> P-C3H4 + CH4             { A = 1.00E+11 n =   .00 E =    .00 }  
1007    
1008  R096f: S-C3H5 + H   -> P-C3H4 + H2              { A = 3.34E+12 n =   .00 E =    .00 }  # Propen-1-yl radical
1009  R097f: S-C3H5 + O   -> C2H4 + HCO               { A = 6.00E+13 n =   .00 E =    .00 }  # -------------------
1010  R098 : S-C3H5 + OH  -> C2H4 + HCO + H           { A = 5.00E+12 n =   .00 E =    .00 }  # From C2H3
1011  R099 : S-C3H5 + HO2 -> C2H4 + HCO + OH          { A = 2.00E+13 n =   .00 E =    .00 }  
1012  R100f: S-C3H5 + HCO -> C3H6 + CO                { A = 9.00E+13 n =   .00 E =    .00 }  # Miller, Senosiain, Klippenstein, Georgievskii 2008
1013  R101f: S-C3H5 + CH3 -> P-C3H4 + CH4             { A = 1.00E+11 n =   .00 E =    .00 }  # Refitted 800K-2500K - P=1bar
1014    R096f: C2H2 + CH3 -> S-C3H5                     { A = 7.45E+43 n =-10.13 E =  77.50 }
1015  # Adapted from C2H5/C2H3+O2  
1016  R102f: T-C3H5 + O2 -> A-C3H4 + HO2              { A = 1.92E+07 n =  1.02 E =  -8.51 }  R097f: S-C3H5 + H   -> P-C3H4 + H2              { A = 1.50E+13 n =   .00 E =    .00 }
1017  R103f: T-C3H5 + O2 -> P-C3H4 + HO2              { A = 1.34E+06 n =  1.61 E =  -1.61 }  R098f: S-C3H5 + OH  -> P-C3H4 + H2O             { A = 2.50E+12 n =   .00 E =    .00 }
1018  R104f: S-C3H5 + O2 -> P-C3H4 + HO2              { A = 6.70E+05 n =  1.61 E =  -1.61 }  R099f: S-C3H5 + O2  -> P-C3H4 + HO2             { A = 6.70E+05 n =  1.61 E =  -1.61 }
1019  R105 : T-C3H5 + O2 -> CH3 + CO + CH2O           { A = 4.58E+16 n = -1.39 E =   4.25 }  R100f: S-C3H5 + CH3 -> P-C3H4 + CH4             { A = 4.52E+12 n =   .00 E =  -3.20 }
1020  R106f: S-C3H5 + O2 -> CH3CHO + HCO              { A = 4.58E+16 n = -1.39 E =   4.25 }  
1021    R101f: S-C3H5 + O   -> C2H5 + CO                { A = 6.00E+13 n =   .00 E =    .00 }
1022    R102 : S-C3H5 + HO2 -> C2H5 + CO + OH           { A = 2.00E+13 n =   .00 E =    .00 }
1023    
1024    R103f: S-C3H5 + O2  -> CH3CHO + HCO             { A = 4.05E+17 n = -1.86 E =   4.88 }
1025    R104f: S-C3H5 + O2  -> CH3CHO + CO + H          { A = 2.22E+16 n = -1.35 E =   3.28 }
1026    
1027    
1028  # Propanone  # Propanone
1029  # ---------  # ---------
1030    
1031  # NC7 path from LLNL  # NC7 path from LLNL
1032  R107f: C3H5O -> C2H3CHO + H                     { A = 1.00E+14 n =   .00 E = 121.75 }  R105f: C3H5O -> C2H3CHO + H                     { A = 1.00E+14 n =   .00 E = 121.75 }
1033  R108f: C3H5O -> C2H3 + CH2O                     { A = 2.03E+12 n =  0.09 E =  98.58 }  R106f: C3H5O -> C2H3 + CH2O                     { A = 2.03E+12 n =  0.09 E =  98.58 }
1034  R109f: C3H5O + O2 -> C2H3CHO + HO2              { A = 1.00E+12 n =   .00 E =  25.10 }  R107f: C3H5O + O2 -> C2H3CHO + HO2              { A = 1.00E+12 n =   .00 E =  25.10 }
1035    
1036    
1037  # Propene  # Propene
1038  # -------  # -------
 # A -> 60%-85% C2H6; S -> 20%-50% C2H4; T -> 35% C2H4  
1039    
1040  # Stoliarov et al. 2002  # High pressure limit (backward rate)
1041  # Rates fitted at 1.33 bar - 500K to 2400K  # -> Harding, Klippenstein, & Georgievskii 2007
1042  R110f: C3H6 -> C2H3 + CH3                       { A = 4.04E+42 n = -7.67 E = 467.90 }  # Fall-off
1043  R111f: C2H3 + CH3 -> A-C3H5 + H                 { A = 1.93E+18 n = -1.25 E =  32.09 }  # -> Hung, Tsai, Matsui, Wang, Miyoshi 2015 (1atm)
1044    # -> Stoliarov et al. 2002 (20% higher)
1045  # Harding, Klippenstein, & Georgievskii 2007  R108f: C3H6 -> A-C3H5 + H                       { A = 3.87E+57 n =-12.22 E = 476.14 }
1046  # -> High pressure limit  R109f: C3H6 -> C2H3 + CH3                       { A = 9.20E+70 n =-15.96 E = 537.86 }
1047  # Stoliarov et al. 2002  R110f: C3H6 -> H2C2 + CH4                       { A = 4.61E+68 n =-15.76 E = 522.21 }
 # -> Fall-off at 1.33bar - 900K to 3000K  
 R112f: A-C3H5 + H -> C3H6                       { A = 5.93E+54 n =-11.76 E =  98.53 }  
1048    
1049  # Miller & Klippenstein 2013  # Miller & Klippenstein 2013
1050  # Refitted at P=1bar  # Refitted at P=1bar
1051  R113f: C3H6 + H -> C2H4 + CH3                   { A = 2.67E+12 n =  0.47 E =  22.72 }  R114f: C3H6 + H -> C2H4 + CH3                   { A = 2.67E+12 n =  0.47 E =  22.73 }
1052  R114f: C3H6 + H -> A-C3H5 + H2                  { A = 1.42E+04 n =  2.82 E =  14.23 }  R115f: C3H6 + H -> A-C3H5 + H2                  { A = 6.03E+05 n =  2.39 E =  18.79 }
1053  R115f: C3H6 + H -> S-C3H5 + H2                  { A = 8.34E+02 n =  3.25 E =  50.86 }  R116f: C3H6 + H -> S-C3H5 + H2                  { A = 8.58E+02 n =  3.25 E =  50.90 }
1054  R116f: C3H6 + H -> T-C3H5 + H2                  { A = 1.49E+02 n =  3.38 E =  37.28 }  R117f: C3H6 + H -> T-C3H5 + H2                  { A = 1.49E+02 n =  3.38 E =  37.28 }
1055    
 # Zador, Jasper, Miller 2009  
1056  # Vasu, Hong, Davidson, Hanson 2010  # Vasu, Hong, Davidson, Hanson 2010
1057  R117f: C3H6 + OH -> A-C3H5 + H2O                { A = 9.00E+04 n =  2.59 E =   1.74 }  # Badra, Khaled, Raj Giri, Farooq 2015
1058  R118f: C3H6 + OH -> S-C3H5 + H2O                { A = 3.67E+03 n =  2.89 E =   8.05 }  R118f: C3H6 + OH -> A-C3H5 + H2O                { A = 4.19E+13 n =   .00 E =  19.46 }
1059  R119f: C3H6 + OH -> T-C3H5 + H2O                { A = 4.67E+04 n =  2.47 E =   7.31 }  R119f: C3H6 + OH -> S-C3H5 + H2O                { A = 1.67E+13 n =   .00 E =  18.87 }
1060    R120f: C3H6 + OH -> T-C3H5 + H2O                { A = 4.33E+12 n =   .00 E =  18.97 }
1061  # Adapted from C2H4 - To be revised later  
1062  R120f: C3H6 + O -> CH2CHO + CH3                 { A = 5.09E+07 n =  1.66 E =   2.75 }  # Cavallotti, Leonori, Balucani et al. 2014
1063  R121f: C3H6 + O -> C2H5 + HCO                   { A = 1.95E+08 n =  1.36 E =   3.71 }  # CH3CH replaced by C2H4 - 1bar
1064  R122 : C3H6 + O -> C2H3CHO + 2H                 { A = 3.83E+09 n =  0.88 E =   4.77 }  R121f: C3H6 + O -> CH2CHO + CH3                 { A = 8.12E+08 n =  1.25 E =   2.26 }
1065    R122f: C3H6 + O -> C2H4 + CH2O                  { A = 3.63E+10 n =  0.82 E =   7.65 }
1066    R123f: C3H6 + O -> A-C3H5 + OH                  { A = 1.43E+02 n =  3.37 E =   0.73 }
1067    
1068  # Rate from C3H8 + X (x0.5)  # Rate from C3H8 + X (x0.5)
 R123f: C3H6 + O   -> A-C3H5 + OH                { A = 9.95E+04 n =  2.68 E =  15.55 }  
1069  R124f: C3H6 + HO2 -> A-C3H5 + H2O2              { A = 2.38E+04 n =  2.55 E =  69.00 }  R124f: C3H6 + HO2 -> A-C3H5 + H2O2              { A = 2.38E+04 n =  2.55 E =  69.00 }
1070  R125f: C3H6 + CH3 -> A-C3H5 + CH4               { A = 4.57E-01 n =  3.65 E =  29.93 }  R125f: C3H6 + CH3 -> A-C3H5 + CH4               { A = 4.57E-01 n =  3.65 E =  29.93 }
1071    
1072  # From C2H4  # From C2H4
1073  R126f: C3H6 + CH3 -> S-C3H5 + CH4               { A = 1.14E+05 n =  2.00 E =  38.49 }  R126f: C3H6 + CH3 -> S-C3H5 + CH4               { A = 5.25E+01 n =  3.22 E =  59.86 }
1074  R127f: C3H6 + CH3 -> T-C3H5 + CH4               { A = 5.68E+05 n =  2.00 E =  38.49 }  R127f: C3H6 + CH3 -> T-C3H5 + CH4               { A = 2.63E+01 n =  3.22 E =  47.31 }
   
   
 # Hexadiyene  
 # ----------  
   
 # Lynch, Annesley, Aul, Yang, Tranter 2013  
 R128f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6         { A = 7.50E+11 n =   .00 E =    .00 }  
 # Matsugi, Suma, Miyoshi 2011  
 R129 : A-C3H5 + A-C3H5 -> C6H10                 { A = 3.18E+13 n = -0.24 E =  -2.46 }  
   
 # From C3H8 (x2)  
 R130 : C6H10 + H   -> C6H9 + H2                 { A = 1.52E+08 n =  1.86 E =  23.43 }  
 R131 : C6H10 + O   -> C6H9 + OH                 { A = 9.52E+04 n =  2.71 E =   8.81 }  
 R132 : C6H10 + OH  -> C6H9 + H2O                { A = 3.62E+05 n =  2.44 E =  -2.24 }  
 R133 : C6H10 + CH3 -> C6H9 + CH4                { A = 3.02E+00 n =  3.46 E =  29.93 }  
 R134 : C6H10 + HO2 -> C6H9 + H2O2               { A = 1.93E+04 n =  2.60 E =  58.20 }  
   
 # From C3H6 (x2)  
 R135 : C6H10 + H -> C4H7 + C2H4                 { A = 5.34E+12 n =  0.47 E =  22.72 }  
   
   
 # Hexadiyenyl radical  
 # -------------------  
   
 # From C2H5  
 R136 : C6H9 + O   -> C2H3CHO + A-C3H5           { A = 3.17E+13 n =  0.03 E =  -1.65 }  
 R137 : C6H9 + HO2 -> C2H3CHO + A-C3H5 + OH      { A = 3.10E+13 n =   .00 E =    .00 }  
   
 # From LLNL  
 R138 : C6H9 -> C4H6 + C2H3                      { A = 2.50E+13 n =   .00 E = 188.28 }  
1075    
1076    
1077    
# Line 1055  R138 : C6H9 -> C4H6 + C2H3                     { A = 2. Line 1083  R138 : C6H9 -> C4H6 + C2H3                     { A = 2.
1083  #                                                                          #  #                                                                          #
1084  #==========================================================================#  #==========================================================================#
1085    
   
1086  # Diacetylene  # Diacetylene
1087  # -----------  # -----------
1088    
1089  # From C2H  # From C2H
1090  H01 : C4H + O2 -> C2H + 2CO                     { A = 1.00E+13 n =   .00 E =  -3.16 }  H01 : C4H + O2 -> C2H + 2CO                     { A = 1.00E+13 n =   .00 E =  -3.16 }
1091    
1092  # HT backward rate (1900K) as Frank, Just 1980  H02f: C4H2     -> C4H + H                       { A = 2.20E+14 n =   .00 E = 487.85 }
1093  # Xu, Braun-Unkhoff, Naumann, Frank 2007  H03f: C4H2 + H -> C4H + H2                      { A = 2.00E+14 n =   .00 E = 108.78 }
 H02f: C4H  + H -> C4H2                          { A = 3.00E+14 n =   .00 E =    .00 }  
   
 # Adapted from C2H2  
 H03f: C4H2 + H -> C4H + H2                      { A = 3.20E+09 n =  1.80 E = 125.97 }  
   
 # Estimated  
 H04f: C2H + C2H -> C4H2                         { A = 1.00E+14 n =   .00 E =    .00 }  
1094    
1095  # Ceursters, Nguyen, Peeters, Nguyen 2000  # Ceursters, Nguyen, Peeters, Nguyen 2000
1096  H05f: C2H2 + C2H -> C4H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }  H04f: C2H2 + C2H -> C4H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }
   
 # From P-C3H4 (x2)  
 H06 : C4H2 + O2 -> C2H + CO + HCO               { A = 8.00E+14 n =   .00 E = 175.43 }  
   
 # Mitchell, Brunning, Payne, Stief 1988  
 # Rate about x10 that of C2H2 at 298K  
 # TO BE REVISED  
 H07f: C4H2 + O  -> C3H2 + CO                    { A = 3.70E+09 n =  1.28 E =  10.34 }  
1097    
1098  # Klippenstein & Miller 2005  # Klippenstein & Miller 2005
1099  # Refitted Rate & TROE form  # Refitted Rate & TROE form
1100  H08f: C4H2 + H + M9 -> I-C4H3 + M9              { Ai= 4.31E+10 ni=  1.16 Ei=   7.33  H05f: C4H2 + H + M9 -> I-C4H3 + M9              { Ai= 4.31E+10 ni=  1.16 Ei=   7.33
1101                                                    A = 2.30E+45 n = -8.10 E =  10.49                                                    A = 2.30E+45 n = -8.10 E =  10.49
1102                                                    fcA = 0.901  fctA = 12.5                                                    fcA = 0.901  fctA = 12.5
1103                                                    fcB = 0.099  fctB = 10000                                                    fcB = 0.099  fctB = 10000
1104                                                    fcc = 1.0    fctc = 6674 }                                                    fcc = 1.0    fctc = 6674 }
1105  H09f: C4H2 + H -> N-C4H3                        { A = 1.37E+39 n = -7.87 E =  64.61 }  H06f: C4H2 + H -> N-C4H3                        { A = 1.37E+39 n = -7.87 E =  64.61 }
1106    
1107    H07f: C4H2 + O  -> C3H2 + CO                    { A = 2.80E+13 n =   .00 E =   7.24 }
1108    H08f: C4H2 + O  -> C4H2O                        { A = 4.00E+13 n =   .00 E =    .00 }
1109    H09f: C4H2 + O2 -> HCCO + HCCO                  { A = 9.56E+12 n =   .00 E = 130.12 }
1110    
1111  # Senosiain, Klippenstein & Miller 2007  # Senosiain, Klippenstein & Miller 2007
1112  H10f: C4H2 + OH -> C4H + H2O                    { A = 9.15E+09 n =  1.03 E =  90.99 }  H10f: C4H2 + OH -> C4H + H2O                    { A = 9.15E+09 n =  1.03 E =  90.99 }
# Line 1101  H12f: C4H2 + OH -> C3H3 + CO                   { A = 2.1 Line 1117  H12f: C4H2 + OH -> C3H3 + CO                   { A = 2.1
1117  # Ethynylketene  # Ethynylketene
1118  # -------------  # -------------
1119    
1120  # From C4H2+H/OH (HPLx0.5)  H13f: C4H2O + H  -> C2H2 + HCCO                 { A = 5.00E+13 n =   .00 E =  12.55 }
1121  H13f: C4H2O + H  -> C2H2 + HCCO                 { A = 6.85E+38 n = -7.87 E =  64.61 }  H14f: C4H2O + O  -> C3H2 + CO2                  { A = 1.00E+13 n =   .00 E =    .00 }
1122  H14f: C4H2O + OH -> CH2CO + HCCO                { A = 1.53E+11 n =  0.47 E =  -1.95 }  H15f: C4H2O + OH -> CH2CO + HCCO                { A = 1.00E+07 n =  2.00 E =   8.37 }
1123    
1124    
1125  # C4H3 radicals  # C4H3 radicals
1126  # -------------  # -------------
1127    
1128  # Wang & Frenklach 1994 ??  # Wang 1992 ??
1129  H15f: N-C4H3     -> I-C4H3                      { A = 4.10E+43 n = -9.50 E = 221.75 }  H16f: N-C4H3     -> I-C4H3                      { A = 4.10E+43 n = -9.50 E = 221.75 }
1130  H16f: N-C4H3 + H -> I-C4H3 + H                  { A = 2.50E+20 n = -1.67 E =  45.19 }  H17f: N-C4H3 + H -> I-C4H3 + H                  { A = 2.50E+20 n = -1.67 E =  45.19 }
1131  H17f: N-C4H3 + H -> C4H4                        { A = 2.00E+47 n =-10.26 E =  54.68 }  H18f: N-C4H3 + H -> C4H4                        { A = 2.00E+47 n =-10.26 E =  54.69 }
1132  H18f: I-C4H3 + H -> C4H4                        { A = 3.40E+43 n = -9.01 E =  50.71 }  H19f: I-C4H3 + H -> C4H4                        { A = 3.40E+43 n = -9.01 E =  50.71 }
1133  H19f: N-C4H3 + H -> C2H2 + H2C2                 { A = 6.30E+25 n = -3.34 E =  41.88 }  H20f: N-C4H3 + H -> C2H2 + H2C2                 { A = 6.30E+25 n = -3.34 E =  41.90 }
1134  H20f: I-C4H3 + H -> C2H2 + H2C2                 { A = 2.80E+23 n = -2.55 E =  45.10 }  H21f: I-C4H3 + H -> C2H2 + H2C2                 { A = 2.80E+23 n = -2.55 E =  45.10 }
1135    
1136  # From C2H3+X  # From C2H3
1137  H21f: N-C4H3 + H  -> C4H2 + H2                  { A = 1.50E+13 n =   .00 E =    .00 }  H22f: N-C4H3 + H  -> C4H2 + H2                  { A = 1.50E+13 n =   .00 E =    .00 }
1138  H22f: I-C4H3 + H  -> C4H2 + H2                  { A = 3.00E+13 n =   .00 E =    .00 }  H23f: I-C4H3 + H  -> C4H2 + H2                  { A = 3.00E+13 n =   .00 E =    .00 }
1139  H23f: N-C4H3 + OH -> C4H2 + H2O                 { A = 2.50E+12 n =   .00 E =    .00 }  H24f: N-C4H3 + OH -> C4H2 + H2O                 { A = 2.50E+12 n =   .00 E =    .00 }
1140  H24f: I-C4H3 + OH -> C4H2 + H2O                 { A = 5.00E+12 n =   .00 E =    .00 }  H25f: I-C4H3 + OH -> C4H2 + H2O                 { A = 5.00E+12 n =   .00 E =    .00 }
1141  H25f: N-C4H3 + O2 -> C4H2 + HO2                 { A = 6.70E+05 n =  1.61 E =  -1.61 }  H26f: N-C4H3 + O2 -> C4H2 + HO2                 { A = 6.70E+05 n =  1.61 E =  -1.61 }
1142  H26f: I-C4H3 + O2 -> C4H2 + HO2                 { A = 1.34E+06 n =  1.61 E =  -1.61 }  H27f: I-C4H3 + O2 -> C4H2 + HO2                 { A = 1.34E+06 n =  1.61 E =  -1.61 }
1143    
1144  H27f: I-C4H3 + O  -> CH2CO + C2H                { A = 2.00E+13 n =   .00 E =    .00 }  H28f: N-C4H3 + O  -> C2H2 + HCCO                { A = 1.03E+13 n =  0.21 E =  -1.79 }
1145  H28f: I-C4H3 + O2 -> HCCO + CH2CO               { A = 1.63E+11 n =   .00 E =  -7.53 }  H29f: I-C4H3 + O  -> CH2CO + C2H                { A = 2.00E+13 n =   .00 E =    .00 }
1146    H30f: I-C4H3 + O2 -> HCCO + CH2CO               { A = 1.63E+11 n =   .00 E =  -7.53 }
 # From C3H3 + O2  
 H29f: I-C4H3 + O2 -> HCO + C2H2 + CO            { A = 1.70E+05 n =  1.70 E =   6.28 }  
1147    
1148    
1149  # Vinylacetylene  # Vinylacetylene
1150  # --------------  # --------------
1151    
1152    H31f: C4H4 -> C4H2 + H2                         { A = 1.30E+15 n =   .00 E = 396.14 }
1153    H32f: C4H4 -> C2H2 + C2H2                       { A = 3.40E+13 n =   .00 E = 322.59 }
1154    
1155  # Decomposition of C4H4 revisited  # Decomposition of C4H4 revisited
1156  # Problem for diffusion flamelets with C2H2+H2C2  # Problem for diffusion flamelets with C2H2+H2C2
1157  H30f: C2H3 + C2H -> C4H4                        { A = 1.00E+14 n =   .00 E =    .00 }  #H30f: C2H3 + C2H -> C4H4                       { A = 1.00E+14 n =   .00 E =    .00 }
1158  H31f: C2H4 + C2H -> C4H4 + H                    { A = 1.20E+13 n =   .00 E =    .00 }  #H31f: C2H4 + C2H -> C4H4 + H                   { A = 1.20E+13 n =   .00 E =    .00 }
1159    
1160  # Miller, Klippenstein & Robertson 2000  # Miller, Klippenstein & Robertson 2000
1161  H32f: C2H3 + C2H2 -> C4H4 + H                   { A = 1.32E+12 n =  0.16 E =  34.78 }  H33f: C2H3 + C2H2 -> C4H4 + H                   { A = 1.32E+12 n =  0.16 E =  34.78 }
1162    
1163  # Adapted from C2H4 - 3kcal  # Adapted from C2H4 - 3kcal
1164  H33f: C4H4 + H   -> N-C4H3 + H2                 { A = 1.27E+05 n =  2.75 E =  48.74 }  H34f: C4H4 + H   -> N-C4H3 + H2                 { A = 1.16E+07 n =  2.23 E =  55.80 }
1165  H34f: C4H4 + H   -> I-C4H3 + H2                 { A = 6.35E+04 n =  2.75 E =  36.19 }  H35f: C4H4 + H   -> I-C4H3 + H2                 { A = 5.80E+06 n =  2.23 E =  43.25 }
1166  H35f: C4H4 + OH  -> N-C4H3 + H2O                { A = 2.23E+04 n =  2.75 E =   9.27 }  H36f: C4H4 + OH  -> N-C4H3 + H2O                { A = 2.23E+04 n =  2.75 E =   9.27 }
1167  H36f: C4H4 + OH  -> I-C4H3 + H2O                { A = 1.12E+04 n =  2.75 E =  -3.28 }  H37f: C4H4 + OH  -> I-C4H3 + H2O                { A = 1.12E+04 n =  2.75 E =  -3.28 }
1168  H37f: C4H4 + CH3 -> N-C4H3 + CH4                { A = 1.14E+05 n =  2.00 E =  38.49 }  H38f: C4H4 + CH3 -> N-C4H3 + CH4                { A = 5.25E+01 n =  3.22 E =  59.86 }
1169  H38f: C4H4 + CH3 -> I-C4H3 + CH4                { A = 5.68E+04 n =  2.00 E =  25.94 }  H39f: C4H4 + CH3 -> I-C4H3 + CH4                { A = 2.63E+01 n =  3.22 E =  47.31 }
1170    
1171  # From C2H2  # From C2H4
1172  H39f: C4H4 + O -> C2H3 + HCCO                   { A = 3.70E+09 n =  1.28 E =  10.34 }  H40f: C4H4 + O   -> C3H3 + HCO                  { A = 6.00E+08 n =  1.45 E =  -3.60 }
 # From C2H4 (x1/2)  
 H40f: C4H4 + O -> C3H2 + CH2O                   { A = 3.58E+04 n =  2.47 E =   3.89 }  
 H41f: C4H4 + O -> C3H3 + HCO                    { A = 1.95E+08 n =  1.36 E =   3.71 }  
1173    
1174  H42f: C4H4 + OH -> CH2CO + C2H3                 { A = 2.10E+01 n =  3.22 E =  -1.76 }  # From C2H2
1175  H43f: C4H4 + OH -> A-C3H5 + CO                  { A = 1.28E+09 n =  0.73 E =  10.79 }  #41f: C4H4 + OH -> CH2CO + C2H3                 { A = 2.10E+01 n =  3.22 E =  -1.76 }
1176    H42f: C4H4 + OH -> A-C3H5 + CO                  { A = 1.28E+09 n =  0.73 E =  10.79 }
1177    
1178    
1179  # Hexatriyne & Octotetrayne  # Hexatriyne & Octotetrayne
# Line 1166  H43f: C4H4 + OH -> A-C3H5 + CO                         { A = Line 1181  H43f: C4H4 + OH -> A-C3H5 + CO                         { A =
1181    
1182  # Reactions of C6H2 & C8H2  # Reactions of C6H2 & C8H2
1183  # Ceursters, Nguyen, Peeters, Nguyen 2000  # Ceursters, Nguyen, Peeters, Nguyen 2000
1184  H44f: C4H2 + C2H -> C6H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }  H43f: C4H2 + C2H -> C6H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }
1185  H45f: C2H2 + C4H -> C6H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }  H44f: C2H2 + C4H -> C6H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }
1186  H46f: C6H2 + C2H -> C8H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }  H45f: C6H2 + C2H -> C8H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }
1187  H47f: C4H2 + C4H -> C8H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }  H46f: C4H2 + C4H -> C8H2 + H                    { A = 7.80E+13 n =   .00 E =    .00 }
1188    
1189  # Estimated  # Estimated
1190  H48f: C4H + C4H -> C8H2                         { A = 1.00E+14 n =   .00 E =    .00 }  H47f: C4H + C4H -> C8H2                         { A = 1.00E+14 n =   .00 E =    .00 }
1191    
1192  # From C4H2 + OH  # From C4H2 + OH
1193  H49 : C6H2 + OH -> C4H2 + HCCO                  { A = 3.41E+10 n =  0.31 E =   5.00 }  H48 : C6H2 + OH -> C4H2 + HCCO                  { A = 3.41E+10 n =  0.31 E =   5.00 }
1194  H50 : C8H2 + OH -> C6H2 + HCCO                  { A = 3.41E+10 n =  0.31 E =   5.00 }  H49 : C8H2 + OH -> C6H2 + HCCO                  { A = 3.41E+10 n =  0.31 E =   5.00 }
1195    
1196    
1197    
# Line 1189  H50 : C8H2 + OH -> C6H2 + HCCO                 { A = 3 Line 1204  H50 : C8H2 + OH -> C6H2 + HCCO                 { A = 3
1204  #==========================================================================#  #==========================================================================#
1205    
1206    
1207  # Butadiene  # 1,3-Butadiene
1208  # ---------  # -------------
1209    
1210  # Baulch et al. 2005  # Peukert, Naumann, Braun-unkhoff 2009
1211  # Full rate to addition  B01f: C4H6 -> C2H4 + C2H2                       { A = 7.00E+12 n =   .00 E = 280.75 }
 B01f: 2 C2H3 -> C4H6                            { A = 8.43E+13 n =   .00 E =    .00 }  
1212    
1213  # Ismail, Georgievskii, Taatjes, et al. 2007  B02f: C2H3 + C2H3 -> C4H6                       { A = 1.50E+42 n = -8.84 E =  52.23 }
 # Rates fitted at P=1.33bar  
 B02f: C2H4 + C2H3 -> C4H6 + H                   { A = 2.15E+12 n =  0.46 E =  62.65 }  
1214    
1215  B03f: C3H3 + CH3 + M9 -> C4H6 + M9              { A = 2.60E+57 n =-11.94 E =  40.89  # Ismail, Georgievskii, Taatjes, et al. 2007
1216                                                    Ai= 1.50E+12 ni=   .00 Ei=    .00  # Rate fitted at 1.33bar
1217                                                    fcA = 0.825 fctA = 1340.6  B03f: C2H4 + C2H3 -> C4H6 + H                   { A = 2.15E+12 n =  0.46 E =  62.65 }
                                                   fcb = 0.175 fctb = 60000  
                                                   fcc = 1.0   fctc = 9769.8  }  
1218    
1219  B04f: C3H6 + C2H3 -> C4H6 + CH3                 { A = 7.23E+11 n =   .00 E =  20.92 }  B04f: C3H6 + C2H3 -> C4H6 + CH3                 { A = 7.23E+11 n =   .00 E =  20.92 }
1220    
1221  # Lumping species 12-C4H6 into C4H6  #B05f: C4H6 + H -> P-C3H4 + CH3                 { A = 2.00E+12 n =   .00 E =  29.29 }
1222  B05f: P-C3H4 + CH3 -> C4H6 + H                  { A = 8.94E+07 n =  1.14 E =  51.80 }  #B06f: C4H6 + H -> A-C3H4 + CH3                 { A = 2.00E+12 n =   .00 E =  29.29 }
 B06f: A-C3H4 + CH3 -> C4H6 + H                  { A = 2.83E+08 n =  1.06 E =  46.70 }  
1223    
 # Wang & Frenklach 1997  
1224  B07f: C4H6 -> I-C4H5 + H                        { A = 5.70E+36 n = -6.27 E = 470.09 }  B07f: C4H6 -> I-C4H5 + H                        { A = 5.70E+36 n = -6.27 E = 470.09 }
1225  B08f: C4H6 -> N-C4H5 + H                        { A = 5.30E+44 n = -8.62 E = 517.18 }  B08f: C4H6 -> N-C4H5 + H                        { A = 5.30E+44 n = -8.62 E = 517.18 }
1226  B09f: C4H6 -> C4H4 + H2                         { A = 2.50E+15 n =   .00 E = 396.22 }  B09f: C4H6 -> C4H4 + H2                         { A = 2.50E+15 n =   .00 E = 396.22 }
1227    
1228  # Adapted from C2H4 - 3kcal  # Adapted from C2H4
1229  # Rate for OH from Vasu, Hanson, et al. 2010 - refitted  # Rate for OH from Vasu, Hanson, et al. 2010 - refitted
1230  B10f: C4H6 + H    -> N-C4H5 + H2                { A = 1.27E+05 n =  2.75 E =  48.74 }  # Rate for O refitted - 8e11 backward
1231  B11f: C4H6 + H    -> I-C4H5 + H2                { A = 6.35E+04 n =  2.75 E =  36.19 }  B10f: C4H6 + H    -> N-C4H5 + H2                { A = 1.16E+07 n =  2.23 E =  55.80 }
1232  B12f: C4H6 + OH   -> N-C4H5 + H2O               { A = 1.56E+05 n =  2.46 E =   7.78 }  B11f: C4H6 + O    -> N-C4H5 + OH                { A = 7.12E+14 n = -0.23 E =  41.03 }
1233  B13f: C4H6 + OH   -> I-C4H5 + H2O               { A = 2.17E+06 n =  2.08 E =   6.58 }  B12f: C4H6 + OH   -> N-C4H5 + H2O               { A = 1.56E+05 n =  2.46 E =   7.78 }
1234  B14f: C4H6 + CH3  -> N-C4H5 + CH4               { A = 2.06E-01 n =  3.94 E =  51.98 }  B13f: C4H6 + O2   -> N-C4H5 + HO2               { A = 4.22E+13 n =   .00 E = 259.83 }
1235  B15f: C4H6 + CH3  -> I-C4H5 + CH4               { A = 1.03E-01 n =  3.94 E =  39.43 }  B14f: C4H6 + CH3  -> N-C4H5 + CH4               { A = 1.05E+02 n =  3.22 E =  59.86 }
1236    B15f: C4H6 + HO2  -> N-C4H5 + H2O2              { A = 1.66E+10 n =  0.36 E =  95.13 }
1237    
1238  B16f: C4H6 + C2H3 -> N-C4H5 + C2H4              { A = 5.00E+13 n =   .00 E =  95.54 }  # Adapted from C2H4 - 3kcal
1239  B17f: C4H6 + C2H3 -> I-C4H5 + C2H4              { A = 2.50E+13 n =   .00 E =  82.84 }  B16f: C4H6 + H    -> I-C4H5 + H2                { A = 5.80E+06 n =  2.23 E =  43.25 }
1240    B17f: C4H6 + O    -> I-C4H5 + OH                { A = 3.56E+14 n = -0.23 E =  28.48 }
1241    B18f: C4H6 + OH   -> I-C4H5 + H2O               { A = 2.17E+06 n =  2.08 E =   6.58 }
1242    B19f: C4H6 + O2   -> I-C4H5 + HO2               { A = 2.11E+13 n =   .00 E = 247.28 }
1243    B20f: C4H6 + CH3  -> I-C4H5 + CH4               { A = 5.25E+01 n =  3.22 E =  47.31 }
1244    B21f: C4H6 + HO2  -> I-C4H5 + H2O2              { A = 8.31E+09 n =  0.36 E =  82.58 }
1245    
1246    # From C3H6 + O (x2)
1247    # Cavallotti, Leonori, Balucani et al. 2014
1248    B22f: C4H6 + O -> CH2CHO + C2H3                 { A = 1.62E+09 n =  1.25 E =   2.26 }
1249    B23f: C4H6 + O -> A-C3H4 + CH2O                 { A = 7.26E+10 n =  0.82 E =   7.65 }
1250    
1251  # From C2H4 + O  # From C2H4+O2
1252  B18 : C4H6 + O -> A-C3H5 + CO + H               { A = 7.66E+09 n =  0.88 E =   4.77 }  B25 : C4H6 + O2  -> A-C3H5 + CO2 + H            { A = 4.90E+12 n =  0.42 E = 317.15 }
 B19f: C4H6 + O -> P-C3H4 + CH2O                 { A = 7.15E+04 n =  2.47 E =   3.89 }  
 B20f: C4H6 + O -> A-C3H5 + HCO                  { A = 3.89E+08 n =  1.36 E =   3.71 }  
1253    
1254    
1255  # Butadienyl radicals  # 1,2-Butadiene
1256  # -------------------  # -------------
1257    
1258  # Wang & Frenklach 1994  B26f: D-C4H6     -> C4H6                        { A = 3.00E+13 n =   .00 E = 271.96 }
1259  B21f: C2H3 + C2H2 -> N-C4H5                     { A = 9.30E+38 n = -8.76 E =  50.21 }  B27f: D-C4H6 + H -> C4H6 + H                    { A = 2.00E+13 n =   .00 E =  16.74 }
1260    
1261  # Wang & Frenklach 1997  # HPL from Knyazev & Slagle 2001
1262  B22f: 2 C2H3 -> I-C4H5 + H                      { A = 1.20E+22 n = -2.44 E =  57.13 }  B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9            { A = 2.60E+57 n =-11.94 E =  40.89
1263  B23f: 2 C2H3 -> N-C4H5 + H                      { A = 2.40E+20 n = -2.04 E =  64.28 }                                                    Ai= 4.09E+13 ni=   .00 Ei=  -1.08
1264  B24f: 2 C2H3 -> C2H2 + C2H4                     { A = 9.60E+11 n =   .00 E =    .00 }                                                    fcA = 0.825 fctA = 1341
1265                                                      fcb = 0.175 fctb = 60000
1266  # Wang & Frenklach 1994                                                    fcc = 1.0   fctc = 9770  }
 B25f: C4H4 + H -> N-C4H5                        { A = 1.30E+51 n =-11.92 E =  69.04 }  
 B26f: C4H4 + H -> I-C4H5                        { A = 4.90E+51 n =-11.92 E =  74.06 }  
 B27f: N-C4H5   -> I-C4H5                        { A = 1.50E+67 n =-16.89 E = 247.30 }  
1267    
1268  # Wang & Frenklach 1997  # Revised using C3H6+H->C2H4+CH3
1269  B28f: N-C4H5 + H -> I-C4H5 + H                  { A = 3.10E+26 n = -3.35 E =  72.90 }  B29f: D-C4H6 + H -> A-C3H4 + CH3                { A = 2.67E+12 n =  0.47 E =  22.72 }
1270    # Revised using A-C3H4+H->P-C3H4+H
1271    B30f: D-C4H6 + H -> P-C3H4 + CH3                { A = 2.55E+18 n = -1.09 E =  47.84 }
1272    
1273    # Revised based on C3H6+X->A-C3H5
1274    B31f: D-C4H6       -> I-C4H5 + H                { A = 1.91E+54 n =-11.28 E = 464.83 }
1275    B32f: D-C4H6 + H   -> I-C4H5 + H2               { A = 6.03E+05 n =  2.39 E =  18.79 }
1276    B33f: D-C4H6 + O   -> I-C4H5 + OH               { A = 1.43E+02 n =  3.37 E =   0.73 }
1277    B34f: D-C4H6 + OH  -> I-C4H5 + H2O              { A = 4.19E+13 n =   .00 E =  19.46 }
1278    B35f: D-C4H6 + O2  -> I-C4H5 + HO2              { A = 1.17E+12 n =  0.41 E = 162.33 }
1279    B36f: D-C4H6 + CH3 -> I-C4H5 + CH4              { A = 4.57E-01 n =  3.65 E =  29.93 }
1280    
1281    # From C3H6+X->T-C3H5
1282    #B37f: D-C4H6 + M0  -> S-C4H5 + H + M0          { A = 5.38E+42 n = -6.81 E = 420.61 }
1283    B38f: D-C4H6 + H   -> S-C4H5 + H2               { A = 1.49E+02 n =  3.38 E =  37.28 }
1284    B39f: D-C4H6 + OH  -> S-C4H5 + H2O              { A = 4.33E+12 n =   .00 E =  18.97 }
1285    B40f: D-C4H6 + CH3 -> S-C4H5 + CH4              { A = 2.63E+01 n =  3.22 E =  47.31 }
1286    
1287  B29f: N-C4H5 + H    -> C4H4 + H2                { A = 1.50E+13 n =   .00 E =    .00 }  # From A-C3H4 + O
1288  B30f: N-C4H5 + OH   -> C4H4 + H2O               { A = 2.50E+12 n =   .00 E =    .00 }  B41f: D-C4H6 + O -> C3H6 + CO                   { A = 9.63E+06 n =  2.05 E =   0.75 }
 B31f: N-C4H5 + HCO  -> C4H6 + CO                { A = 5.00E+12 n =   .00 E =    .00 }  
 B32f: N-C4H5 + H2O2 -> C4H6 + HO2               { A = 1.21E+10 n =   .00 E =  -2.49 }  
 B33f: N-C4H5 + HO2  -> C4H6 + O2                { A = 6.00E+11 n =   .00 E =    .00 }  
1289    
 # From C2H3 + O  
 B34f: N-C4H5 + O    -> A-C3H5 + CO              { A = 1.03E+13 n =  0.21 E =  -1.79 }  
1290    
1291  # From C2H3 + O2  # 2-Butyne
1292  B35f: N-C4H5 + O2   -> C4H4 + HO2               { A = 6.70E+05 n =  1.61 E =  -1.61 }  # --------
1293  B36 : N-C4H5 + O2   -> A-C3H5 + CO + O          { A = 3.03E+11 n =  0.29 E =   0.05 }  
1294  B37f: N-C4H5 + O2   -> HCO + C2H3CHO            { A = 4.58E+16 n = -1.39 E =   4.25 }  B42f: S-C4H6     -> C4H6                        { A = 3.00E+13 n =   .00 E = 271.96 }
1295    B43f: S-C4H6     -> D-C4H6                      { A = 3.00E+13 n =   .00 E = 280.33 }
1296  B38f: I-C4H5 + H    -> C4H4 + H2                { A = 3.00E+13 n =   .00 E =    .00 }  B44f: S-C4H6 + H -> D-C4H6 + H                  { A = 2.00E+13 n =   .00 E =  16.74 }
1297  B39f: I-C4H5 + H    -> C3H3 + CH3               { A = 2.00E+13 n =   .00 E =   8.37 }  
1298  B40f: I-C4H5 + OH   -> C4H4 + H2O               { A = 5.00E+12 n =   .00 E =    .00 }  # Revised using P-C3H4+H->C2H2+CH3
1299  B41f: I-C4H5 + HCO  -> C4H6 + CO                { A = 5.00E+12 n =   .00 E =    .00 }  B45f: S-C4H6 + H -> P-C3H4 + CH3                { A = 1.39E+16 n = -0.36 E =  36.11 }
1300  B42f: I-C4H5 + HO2  -> C4H6 + O2                { A = 6.00E+11 n =   .00 E =    .00 }  
1301  B43f: I-C4H5 + H2O2 -> C4H6 + HO2               { A = 1.21E+10 n =   .00 E =  -2.49 }  # Peukert, Naumann, Braun-unkhoff 2009
1302  B44f: I-C4H5 + O2   -> CH2CO + CH2CHO           { A = 2.16E+10 n =   .00 E =  10.46 }  B46f: S-C4H6 -> S-C4H5 + H                      { A = 3.80E+15 n =   .00 E = 373.21 }
1303    
1304    # Revised based on C2H6+R
1305    B47f: S-C4H6 + H   -> S-C4H5 + H2               { A = 1.70E+05 n =  2.70 E =  24.02 }
1306    B48f: S-C4H6 + O   -> S-C4H5 + OH               { A = 3.17E+01 n =  3.80 E =  13.10 }
1307    B49f: S-C4H6 + OH  -> S-C4H5 + H2O              { A = 1.61E+06 n =  2.22 E =   3.10 }
1308    B50f: S-C4H6 + CH3 -> S-C4H5 + CH4              { A = 3.45E+01 n =  3.44 E =  43.47 }
1309    
1310    # From C2H2 - Total rate
1311    #B51 : S-C4H6 + O  -> C2H3 + CO + CH3           { A = 3.70E+09 n =  1.28 E =  10.34 }
1312    B52 : S-C4H6 + OH -> C2H4 + CO + CH3            { A = 1.86E+03 n =  2.67 E =   0.97 }
1313    
1314    
1315    # Butadienyl radicals
1316    # -------------------
1317    
1318  # From C2H5 + O  B53f: C2H3 + C2H2 -> N-C4H5                     { A = 9.30E+38 n = -8.76 E =  50.21 }
1319  B45f: I-C4H5 + O    -> C3H3 + CH2O              { A = 3.17E+13 n =  0.03 E =  -1.65 }  B54f: C2H3 + C2H2 -> I-C4H5                     { A = 1.60E+46 n =-10.98 E =  77.82 }
1320    
1321  B46f: N-C4H5 + C2H3 -> A1-C6H6 + H2             { A = 1.84E-13 n =  7.07 E = -15.11 }  B55f: C2H3 + C2H3 -> I-C4H5 + H                 { A = 1.20E+22 n = -2.44 E =  57.13 }
1322    B56f: C2H3 + C2H3 -> N-C4H5 + H                 { A = 2.40E+20 n = -2.04 E =  64.28 }
1323    
1324    B57f: C4H4 + H -> N-C4H5                        { A = 1.30E+51 n =-11.92 E =  69.04 }
1325    B58f: C4H4 + H -> I-C4H5                        { A = 4.90E+51 n =-11.92 E =  74.06 }
1326    
1327    B59f: N-C4H5     -> I-C4H5                      { A = 1.50E+67 n =-16.89 E = 247.27 }
1328    B60f: N-C4H5 + H -> I-C4H5 + H                  { A = 3.10E+26 n = -3.35 E =  72.90 }
1329    
1330    B61f: N-C4H5 + H    -> C4H4 + H2                { A = 1.50E+13 n =   .00 E =    .00 }
1331    B62f: N-C4H5 + OH   -> C4H4 + H2O               { A = 2.50E+12 n =   .00 E =    .00 }
1332    B63f: N-C4H5 + O2   -> C4H4 + HO2               { A = 6.70E+05 n =  1.61 E =  -1.61 }
1333    B64f: N-C4H5 + CH3  -> C4H4 + CH4               { A = 4.52E+12 n =   .00 E =  -3.20 }
1334    
1335    # From C2H3
1336    B66f: N-C4H5 + O    -> A-C3H5 + CO              { A = 1.03E+13 n =  0.21 E =  -1.79 }
1337    B67 : N-C4H5 + O2   -> A-C3H5 + CO + O          { A = 3.80E+11 n =  0.19 E =   0.20 }
1338    B68f: N-C4H5 + O2   -> C2H3CHO + HCO            { A = 4.05E+17 n = -1.86 E =   4.88 }
1339    B69 : N-C4H5 + O2   -> C2H3CHO + CO + H         { A = 2.22E+16 n = -1.35 E =   3.28 }
1340    
1341    B70f: I-C4H5 + H -> C3H3 + CH3                  { A = 2.00E+13 n =  .00 E =   8.37 }
1342    
1343    B71f: I-C4H5 + H    -> C4H4 + H2                { A = 3.00E+13 n =   .00 E =    .00 }
1344    B72f: I-C4H5 + OH   -> C4H4 + H2O               { A = 5.00E+12 n =   .00 E =    .00 }
1345    B73f: I-C4H5 + O2   -> C4H4 + HO2               { A = 1.34E+06 n =  1.61 E =  -1.61 }
1346    B74f: I-C4H5 + CH3  -> C4H4 + CH4               { A = 9.04E+12 n =   .00 E =  -3.20 }
1347    
1348    # From A-C3H5
1349    B75f: I-C4H5 + O    -> CH2CO + C2H3             { A = 3.17E+13 n =  0.03 E =  -1.65 }
1350    B76 : I-C4H5 + O2   -> CH2CO + C2H2 + OH        { A = 9.71E+20 n = -2.70 E = 104.52 }
1351    B77f: I-C4H5 + O2   -> CH2CO + CH2CHO           { A = 3.08E+09 n =  0.37 E =  70.75 }
1352    B78 : I-C4H5 + HO2  -> CH2CO + C2H3 + OH        { A = 1.19E+09 n =  1.03 E =  -9.41 }
1353    
1354    B79f: S-C4H5     -> I-C4H5                      { A = 1.50E+67 n =-16.89 E = 247.27 }
1355    B80f: S-C4H5 + H -> I-C4H5 + H                  { A = 3.10E+26 n = -3.35 E =  72.90 }
1356    
1357    # From C3H3
1358    #81 : S-C4H5 + O   -> C3H2O + CH3               { A = 1.38E+14 n =   .00 E =    .00 }
1359    B82 : S-C4H5 + O2  -> CH2CO + CH3 + CO          { A = 1.70E+05 n =  1.70 E =   6.28 }
1360    B83 : S-C4H5 + HO2 -> C2H2  + CH3 + CO + OH     { A = 8.00E+11 n =   .00 E =    .00 }
1361    
1362    # From C3H3+C3H3
1363    B84f: S-C4H5 + C3H3 -> A1CH3-C7H8               { A = 1.87E+46 n = -9.84 E =  70.31 }
1364    B85f: S-C4H5 + C3H3 -> A1CH3*-C7H7 + H          { A = 5.77E+37 n = -7.00 E = 131.82 }
1365    
1366    
1367    
# Line 1336  HX18 : C6H13O -> N-C3H7  + C2H5 + HCO          { Line 1418  HX18 : C6H13O -> N-C3H7  + C2H5 + HCO          {
1418  # ---------------------- 5 Species ----------------------- #  # ---------------------- 5 Species ----------------------- #
1419  # -------------------- 11 Reactions ---------------------- #  # -------------------- 11 Reactions ---------------------- #
1420    
1421  /* Commented for now  /* Commented for now */
1422    
1423  # Formation of ROO  # Formation of ROO
1424    
# Line 1359  HX28 : C6H13O4 -> OC6H11OOH + OH               { A = Line 1441  HX28 : C6H13O4 -> OC6H11OOH + OH               { A =
1441  # Reactions of OQ'OOH  # Reactions of OQ'OOH
1442  # all products lumped  # all products lumped
1443    
1444  HX29: OC6H11OOH -> C5H10 + CH2CO + OH           { A = 3.26E+09 n =  1.93 E = 161.11 }  HX29 : OC6H11OOH -> C2H5 + CH3CHO + CH2CO + OH  { A = 3.26E+09 n =  1.93 E = 161.11 }
1445    
1446  # Reactions of QO  # Reactions of QO
1447  # all products lumped  # all products lumped
1448    
1449  HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O       { A = 3.68E+12 n =   .00 E =    .00 }  HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O       { A = 3.68E+12 n =   .00 E =    .00 }
1450  */  /**/
1451    
1452    
1453  #==========================================================================#  #==========================================================================#
# Line 1424  HP19 : C7H15O -> N-C3H7  + N-C3H7 + HCO Line 1506  HP19 : C7H15O -> N-C3H7  + N-C3H7 + HCO
1506  # ---------------------- 5 Species ----------------------- #  # ---------------------- 5 Species ----------------------- #
1507  # -------------------- 11 Reactions ---------------------- #  # -------------------- 11 Reactions ---------------------- #
1508    
1509  /* Commented for now  /* Commented for now */
1510    
1511  # Formation of ROO  # Formation of ROO
1512    
# Line 1452  HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2 Line 1534  HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2
1534  # Reactions of QO  # Reactions of QO
1535  # all products lumped  # all products lumped
1536    
1537  HP30: C7H14O + OH -> C5H11 + CH2CO + H2O        { A = 3.68E+12 n =   .00 E =    .00 }  HP30: C7H14O + OH -> N-C5H11 + CH2CO + H2O      { A = 3.68E+12 n =   .00 E =    .00 }
1538  */  /**/
1539    
1540    
1541    
# Line 1468  HP30: C7H14O + OH -> C5H11 + CH2CO + H2O Line 1550  HP30: C7H14O + OH -> C5H11 + CH2CO + H2O
1550  #                                                                          #  #                                                                          #
1551  #==========================================================================#  #==========================================================================#
1552    
1553    
1554  # H-abs by H from Cartensen & Dean 2009  # H-abs by H from Cartensen & Dean 2009
1555  # H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011  # H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011
1556  # Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008  # Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008
# Line 1546  DD42 : C12H23 -> C2H3   + C10H20               { A = Line 1629  DD42 : C12H23 -> C2H3   + C10H20               { A =
1629  # -------------------- LOW TEMPERATURE -------------------- #  # -------------------- LOW TEMPERATURE -------------------- #
1630  # ----------------------- 10 Species ---------------------- #  # ----------------------- 10 Species ---------------------- #
1631  # ---------------------- 21 Reactions --------------------- #  # ---------------------- 21 Reactions --------------------- #
1632  /*  /**/
1633  # Reactions of C12H25O2  # Reactions of C12H25O2
1634  # Backward rate reduced (x1/6)  # Backward rate reduced (x1/6)
1635  # to mimic lumping of peroxy species  # to mimic lumping of peroxy species
# Line 1596  DD68 : C8H17O4 -> C8H16O3  + OH                        { A = Line 1679  DD68 : C8H17O4 -> C8H16O3  + OH                        { A =
1679  DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH  { A = 4.44E+32 n = -4.98 E = 207.98 }  DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH  { A = 4.44E+32 n = -4.98 E = 207.98 }
1680    
1681  DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O     { A = 3.09E+13 n = -0.27 E =   1.61 }  DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O     { A = 3.09E+13 n = -0.27 E =   1.61 }
1682  */  /**/
1683    
1684    
1685    
# Line 1621  DD70 : C8H16O + OH -> N-C6H13 + CH2CO + Line 1704  DD70 : C8H16O + OH -> N-C6H13 + CH2CO +
1704  # H-abstraction for alkane from Cartensen & Dean 2009  # H-abstraction for alkane from Cartensen & Dean 2009
1705  # p  -> { A = 1.40E+07 n =  1.97 E =  34.31 }  # p  -> { A = 1.40E+07 n =  1.97 E =  34.31 }
1706  # s  -> { A = 3.80E+07 n =  1.86 E =  23.43 }  # s  -> { A = 3.80E+07 n =  1.86 E =  23.43 }
1707    # N-alkene decomposition from Manion & Awan 2015
1708    # { A = 3.39E+15 n =   .00 E = 302.40 }
1709    
1710    
1711  # Decyl radical  # Decyl radical
# Line 1633  NC02 : N-C10H21 -> C10H20 + H                  { A = 2. Line 1718  NC02 : N-C10H21 -> C10H20 + H                  { A = 2.
1718    
1719  # Reactions of C10H20  # Reactions of C10H20
1720    
1721  NC03 : C10H20 -> N-C7H15 + A-C3H5               { A = 1.00E+16 n =   .00 E = 297.06 }  NC03 : C10H20 -> N-C7H15 + A-C3H5               { A = 3.39E+15 n =   .00 E = 302.40 }
1722    
1723  NC04 : C10H20 + H  -> C10H19 + H2               { A = 3.70E+13 n =   .00 E =  16.32 }  NC04 : C10H20 + H  -> C10H19 + H2               { A = 3.70E+13 n =   .00 E =  16.32 }
1724  NC05 : C10H20 + OH -> C10H19 + H2O              { A = 3.00E+13 n =   .00 E =   5.15 }  NC05 : C10H20 + OH -> C10H19 + H2O              { A = 3.00E+13 n =   .00 E =   5.15 }
# Line 1659  NC14 : N-C9H19 -> C9H18  + H                   { A = 2.0 Line 1744  NC14 : N-C9H19 -> C9H18  + H                   { A = 2.0
1744    
1745  # Reactions of C9H18  # Reactions of C9H18
1746    
1747  NC15 : C9H18 -> N-C6H13 + A-C3H5                { A = 1.00E+16 n =   .00 E = 297.06 }  NC15 : C9H18 -> N-C6H13 + A-C3H5                { A = 3.39E+15 n =   .00 E = 302.40 }
1748    
1749  NC16 : C9H18 + H  -> C9H17 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }  NC16 : C9H18 + H  -> C9H17 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }
1750  NC17 : C9H18 + OH -> C9H17 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }  NC17 : C9H18 + OH -> C9H17 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }
# Line 1684  NC25 : N-C8H17 -> C8H16 + H                    { A = 2.04 Line 1769  NC25 : N-C8H17 -> C8H16 + H                    { A = 2.04
1769    
1770  # Reactions of C8H16  # Reactions of C8H16
1771    
1772  NC26 : C8H16 -> N-C5H11 + A-C3H5                { A = 1.00E+16 n =   .00 E = 297.06 }  NC26 : C8H16 -> N-C5H11 + A-C3H5                { A = 3.39E+15 n =   .00 E = 302.40 }
1773    
1774  NC27 : C8H16 + H  -> C8H15 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }  NC27 : C8H16 + H  -> C8H15 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }
1775  NC28 : C8H16 + OH -> C8H15 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }  NC28 : C8H16 + OH -> C8H15 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }
# Line 1708  NC35 : N-C7H15 -> C7H14 + H                    { A = 2.04 Line 1793  NC35 : N-C7H15 -> C7H14 + H                    { A = 2.04
1793    
1794  # Reactions of C7H14  # Reactions of C7H14
1795    
1796  NC36 : C7H14 -> N-C4H9 + A-C3H5                 { A = 1.00E+16 n =   .00 E = 297.06 }  NC36 : C7H14 -> N-C4H9 + A-C3H5                 { A = 3.39E+15 n =   .00 E = 302.40 }
1797    
1798  NC37 : C7H14 + H  -> C7H13 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }  NC37 : C7H14 + H  -> C7H13 + H2                 { A = 3.70E+13 n =   .00 E =  16.32 }
1799  NC38 : C7H14 + OH -> C7H13 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }  NC38 : C7H14 + OH -> C7H13 + H2O                { A = 3.00E+13 n =   .00 E =   5.15 }
# Line 1754  NC53 : N-C5H11 -> C5H10 + H                    { A = 2.04 Line 1839  NC53 : N-C5H11 -> C5H10 + H                    { A = 2.04
1839    
1840  # Reactions of C5H10  # Reactions of C5H10
1841    
1842  NC54 : C5H10 -> A-C3H5 + C2H5                   { A = 1.00E+16 n =   .00 E = 297.06 }  NC54 : C5H10 -> A-C3H5 + C2H5                   { A = 3.39E+15 n =   .00 E = 302.40 }
1843    
1844  NC55 : C5H10 + H  -> C5H9 + H2                  { A = 3.70E+13 n =   .00 E =  16.32 }  NC55 : C5H10 + H  -> C5H9 + H2                  { A = 3.70E+13 n =   .00 E =  16.32 }
1845  NC56 : C5H10 + OH -> C5H9 + H2O                 { A = 3.00E+13 n =   .00 E =   5.15 }  NC56 : C5H10 + OH -> C5H9 + H2O                 { A = 3.00E+13 n =   .00 E =   5.15 }
# Line 1775  NC60 : N-C4H9 -> C4H8 + H                      { A = 2.04E+ Line 1860  NC60 : N-C4H9 -> C4H8 + H                      { A = 2.04E+
1860    
1861  # Reactions of C4H8 reactions  # Reactions of C4H8 reactions
1862    
1863  NC61 : C4H8 -> A-C3H5 + CH3                     { A = 1.00E+16 n =   .00 E = 297.06 }  # Manion, Awan 2015
1864    NC61 : C4H8     -> A-C3H5 + CH3                 { A = 3.39E+15 n =   .00 E = 302.40 }
1865    NC62 : C4H8 + H -> C3H6 + CH3                   { A = 1.05E+09 n =  1.40 E =   3.04 }
1866    NC63 : C4H8 + H -> C2H5 + C2H4                  { A = 9.02E+08 n =  1.40 E =   9.66 }
1867    
1868  NC62 : C4H8 + H  -> C4H7 + H2                   { A = 3.70E+13 n =   .00 E =  16.32 }  NC64 : C4H8 + H  -> C4H7 + H2                   { A = 3.70E+13 n =   .00 E =  16.32 }
1869  NC63 : C4H8 + OH -> C4H7 + H2O                  { A = 3.00E+13 n =   .00 E =   5.15 }  NC65 : C4H8 + OH -> C4H7 + H2O                  { A = 3.00E+13 n =   .00 E =   5.15 }
1870    
1871  # Reactions of C4H7  # Reactions of C4H7
1872    
1873  NC64 : C4H7 -> C2H4 + C2H3                      { A = 1.00E+11 n =   .00 E = 154.81 }  NC66 : C4H7 -> C2H4 + C2H3                      { A = 1.00E+11 n =   .00 E = 154.81 }
1874  NC65 : C4H7 -> C4H6 + H                         { A = 1.20E+14 n =   .00 E = 206.27 }  NC67 : C4H7 -> C4H6 + H                         { A = 1.20E+14 n =   .00 E = 206.27 }
1875    
1876  NC66 : C4H7 + H     -> C4H6 + H2                { A = 3.16E+13 n =   .00 E =    .00 }  NC68 : C4H7 + H     -> C4H6 + H2                { A = 3.16E+13 n =   .00 E =    .00 }
1877  NC67 : C4H7 + O2    -> C4H6 + HO2               { A = 1.00E+09 n =   .00 E =    .00 }  NC69 : C4H7 + O2    -> C4H6 + HO2               { A = 1.00E+09 n =   .00 E =    .00 }
1878  NC68 : C4H7 + CH3   -> C4H6 + CH4               { A = 8.00E+12 n =   .00 E =    .00 }  NC70 : C4H7 + CH3   -> C4H6 + CH4               { A = 8.00E+12 n =   .00 E =    .00 }
1879    
1880  NC69 : C4H7 + HO2   -> A-C3H5 + CH2O + OH       { A = 7.00E+12 n =   .00 E =  -4.18 }  NC71 : C4H7 + HO2   -> A-C3H5 + CH2O + OH       { A = 7.00E+12 n =   .00 E =  -4.18 }
1881  NC70 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O     { A = 7.00E+12 n =   .00 E =  -4.18 }  NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O     { A = 7.00E+12 n =   .00 E =  -4.18 }
1882    
1883    
1884    
# Line 1848  IC21 : Y-C7H14 -> T-C4H9 + A-C3H5              { A = Line 1936  IC21 : Y-C7H14 -> T-C4H9 + A-C3H5              { A =
1936  IC22 : Y-C7H14 -> T-C4H7 + I-C3H7               { A = 5.29E+24 n = -2.55 E = 317.38 }  IC22 : Y-C7H14 -> T-C4H7 + I-C3H7               { A = 5.29E+24 n = -2.55 E = 317.38 }
1937    
1938  IC23 : Y-C7H14 + H  -> X-C7H13 + H2             { A = 2.38E-13 n =  7.67 E = -47.65 }  IC23 : Y-C7H14 + H  -> X-C7H13 + H2             { A = 2.38E-13 n =  7.67 E = -47.65 }
1939  IC24 : Y-C7H14 + OH -> X-C7H13 + H2O            { A = 7.76E-09 n =  6.18 E = -41.33 }  IC24 : Y-C7H14 + OH -> X-C7H13 + H2O            { A = 6.46E-09 n =  6.18 E = -41.33 }
1940    
1941  # Reactions of X-C7H13  # Reactions of X-C7H13
1942    
# Line 2099  BN16f: A1OH-C6H6O -> C5H6 + CO                 { A = 6 Line 2187  BN16f: A1OH-C6H6O -> C5H6 + CO                 { A = 6
2187  BN17f: A1OH-C6H6O -> A1O-C6H5O + H              { A = 1.01E+71 n =-15.92 E = 522.12 }  BN17f: A1OH-C6H6O -> A1O-C6H5O + H              { A = 1.01E+71 n =-15.92 E = 522.12 }
2188    
2189  # From CH3OH+R  # From CH3OH+R
2190  BN18f: A1OH-C6H6O + H   -> A1O-C6H5O + H2       { A = 4.20E+06 n =  2.10 E =  20.38 }  BN18f: A1OH-C6H6O + H   -> A1O-C6H5O + H2       { A = 5.48E+06 n =  2.15 E =  46.44 }
2191  BN19f: A1OH-C6H6O + OH  -> A1O-C6H5O + H2O      { A = 6.30E+06 n =  2.00 E =   6.28 }  BN19f: A1OH-C6H6O + OH  -> A1O-C6H5O + H2O      { A = 5.71E+03 n =  2.62 E =  -2.85 }
2192  BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4      { A = 1.00E+07 n =  1.50 E =  41.59 }  BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4      { A = 2.31E+13 n = -0.48 E =  61.07 }
2193    
2194  # Brezinsky et al. 1998  # Brezinsky et al. 1998
2195  #N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2       { A = 7.32E+13 n =   .00 E = 173.22 }  #N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2       { A = 7.32E+13 n =   .00 E = 173.22 }
# Line 2226  T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H Line 2314  T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H
2314  # Alcoxy Benzyl  # Alcoxy Benzyl
2315  # -------------  # -------------
2316    
 # Choi, Xia, Park & Lin 2000  
 T23f: A1--C6H5 + CH2O -> A1-C6H6 + HCO          { A = 8.55E+04 n =  2.19 E =   0.16 }  
   
 # Xia & Lin 2000  
 T24f: A1CH2O-C7H7O -> A1CHO-C7H6O + H           { A = 1.27E+13 n =   .00 E =  86.19 }  
   
2317  # da Silva & Bozzelli 2009 - P=1atm  # da Silva & Bozzelli 2009 - P=1atm
2318  T25f: A1CH2O-C7H7O -> A1--C6H5 + CH2O           { A = 7.21E+33 n = -6.21 E = 154.18 }  T23f: A1CH2O-C7H7O -> A1CHO-C7H6O + H           { A = 5.26E+28 n = -5.08 E =  93.09 }
2319  T26f: A1CH2O-C7H7O -> A1-C6H6  + HCO            { A = 2.37E+32 n = -6.10 E = 120.54 }  T24f: A1CH2O-C7H7O -> A1--C6H5 + CH2O           { A = 7.21E+33 n = -6.21 E = 154.18 }
2320    T25f: A1CH2O-C7H7O -> A1-C6H6  + HCO            { A = 2.37E+32 n = -6.10 E = 120.54 }
2321    
2322    # Choi, Xia, Park, Lin 2000 - written as reverse
2323    T26f: A1CHO-C7H6O + H -> A1--C6H5 + CH2O        { A = 7.38E+13 n = -0.10 E =  50.49 }
2324    
2325  # From CH3O (x2/3)  # From CH3O (x2/3)
2326  T27f: A1CH2O-C7H7O + H  -> A1CHO-C7H6O + H2     { A = 1.33E+13 n =   .00 E =    .00 }  T27f: A1CH2O-C7H7O + H  -> A1CHO-C7H6O + H2     { A = 1.33E+13 n =   .00 E =    .00 }
# Line 2246  T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + Line 2332  T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O +
2332  # Benzaldehyde  # Benzaldehyde
2333  # ------------  # ------------
2334    
2335  # From CH3CHO - Baulch et al. 2005  # From CH3CHO
2336  # Grela & Colussi 1986 - Loss of H then loss of CO  # Grela & Colussi 1986 - Loss of H then loss of CO
2337  T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H          { A = 2.10E+16 n =   .00 E = 342.00 }  T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H          { A = 2.72E+22 n = -1.74 E = 361.33 }
2338    
2339  # From CH3CHO  # From CH3CHO
2340  T32 : A1CHO-C7H6O + H   -> A1--C6H5 + CO + H2   { A = 2.05E+09 n =  1.16 E =  10.06 }  T32 : A1CHO-C7H6O + H   -> A1--C6H5 + CO + H2   { A = 1.31E+05 n =  2.58 E =   5.10 }
2341  T33 : A1CHO-C7H6O + O   -> A1--C6H5 + CO + OH   { A = 2.92E+12 n =   .00 E =   7.57 }  T33 : A1CHO-C7H6O + O   -> A1--C6H5 + CO + OH   { A = 1.95E+13 n =   .00 E =  14.81 }
2342  T34 : A1CHO-C7H6O + OH  -> A1--C6H5 + CO + H2O  { A = 2.34E+10 n =   .73 E =  -4.66 }  T34 : A1CHO-C7H6O + OH  -> A1--C6H5 + CO + H2O  { A = 9.70E+05 n =  2.11 E =  -7.06 }
2343  T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4  { A = 2.72E+06 n =  1.77 E =  24.77 }  T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4  { A = 1.55E+00 n =  3.70 E =  19.10 }
2344    
2345    
2346  # Cresol  # Cresol
# Line 2263  T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO Line 2349  T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO
2349    
2350  # From A1OH/A1O  # From A1OH/A1O
2351  T36f: HOA1CH3-C7H8O      -> OA1CH3-C7H7O + H    { A = 1.01E+71 n =-15.92 E = 522.12 }  T36f: HOA1CH3-C7H8O      -> OA1CH3-C7H7O + H    { A = 1.01E+71 n =-15.92 E = 522.12 }
2352  T37f: HOA1CH3-C7H8O + H  -> OA1CH3-C7H7O + H2   { A = 4.20E+06 n =  2.10 E =  20.38 }  T37f: HOA1CH3-C7H8O + H  -> OA1CH3-C7H7O + H2   { A = 5.48E+06 n =  2.15 E =  46.44 }
2353  T38f: HOA1CH3-C7H8O + O  -> OA1CH3-C7H7O + OH   { A = 1.30E+05 n =  2.50 E =  20.92 }  T38f: HOA1CH3-C7H8O + O  -> OA1CH3-C7H7O + OH   { A = 1.30E+05 n =  2.50 E =  20.92 }
2354  T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O  { A = 6.30E+06 n =  2.00 E =   6.28 }  T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O  { A = 5.71E+03 n =  2.62 E =  -2.85 }
2355  T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4  { A = 1.00E+07 n =  1.50 E =  41.59 }  T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4  { A = 2.31E+13 n = -0.48 E =  61.07 }
2356    
2357  T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H          { A = 2.90E+10 n =   .00 E = 152.40 }  T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H          { A = 2.90E+10 n =   .00 E = 152.40 }
2358    
# Line 2358  ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + Line 2444  ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 +
2444  ST23f: A1C2H2-C8H7 + O  -> A1CH2-C7H7 + CO      { A = 1.03E+13 n =  0.21 E =  -1.79 }  ST23f: A1C2H2-C8H7 + O  -> A1CH2-C7H7 + CO      { A = 1.03E+13 n =  0.21 E =  -1.79 }
2445    
2446  # From C2H3 + O2  # From C2H3 + O2
2447  ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O  { A = 3.03E+11 n =  0.29 E =   0.05 }  ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O  { A = 3.80E+11 n =  0.19 E =   0.20 }
2448  ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO    { A = 4.58E+16 n = -1.39 E =   4.25 }  ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO    { A = 4.05E+17 n = -1.86 E =   4.88 }
2449    ST26 : A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + CO + H { A = 2.22E+16 n = -1.35 E =   3.28 }
2450    
2451    
2452  # Ethynylbenzene  # Ethynylbenzene
# Line 2367  ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + Line 2454  ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O +
2454    
2455  # Goulay & Leone 2006  # Goulay & Leone 2006
2456  # Woon, Park & Jin-Young 2009  # Woon, Park & Jin-Young 2009
2457  ST26f: A1-C6H6 + C2H   -> A1C2H-C8H6 + H        { A = 2.00E+14 n =   .00 E =    .00 }  ST27f: A1-C6H6 + C2H   -> A1C2H-C8H6 + H        { A = 2.00E+14 n =   .00 E =    .00 }
2458    
2459  # From A1 (x1/3)  # From A1 (x1/3)
2460  ST27f: A1C2H-C8H6      -> A1C2H*-C8H5 + H       { A = 4.30E+60 n =-12.48 E = 619.59 }  ST28f: A1C2H-C8H6      -> A1C2H*-C8H5 + H       { A = 4.30E+60 n =-12.48 E = 619.59 }
2461  ST28f: A1C2H-C8H6 + H  -> A1C2H*-C8H5 + H2      { A = 2.01E+08 n =  1.80 E =  68.42 }  ST29f: A1C2H-C8H6 + H  -> A1C2H*-C8H5 + H2      { A = 2.01E+08 n =  1.80 E =  68.42 }
2462  ST29f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O     { A = 7.80E+03 n =  2.68 E =   3.07 }  ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O     { A = 7.80E+03 n =  2.68 E =   3.07 }
2463    
2464  # From C2H2  # From C2H2
2465  ST30f: A1C2H-C8H6 + O  -> A1--C6H5 + HCCO       { A = 3.70E+09 n =  1.28 E =  10.34 }  ST31f: A1C2H-C8H6 + O  -> A1--C6H5 + HCCO       { A = 3.70E+09 n =  1.28 E =  10.34 }
2466    
2467  ST31f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO      { A = 2.10E+01 n =  3.22 E =  -1.76 }  ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO      { A = 2.10E+01 n =  3.22 E =  -1.76 }
2468  ST32f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO       { A = 6.40E+08 n =  0.73 E =  10.79 }  ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO       { A = 6.40E+08 n =  0.73 E =  10.79 }
2469    
2470    
2471    
# Line 2421  EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 Line 2508  EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9
2508  EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4           { A = 1.72E+11 n =  0.78 E = 161.94 }  EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4           { A = 1.72E+11 n =  0.78 E = 161.94 }
2509  EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H           { A = 3.79E+06 n =  1.99 E = 134.33 }  EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H           { A = 3.79E+06 n =  1.99 E = 134.33 }
2510    
2511  # From C3H7  # From N-C3H7
2512  EB13f: A1C2H4-C8H9 + H   -> A1C2H3-C8H8 + H2    { A = 1.80E+12 n =   .00 E =    .00 }  EB13f: A1C2H4-C8H9 + O   -> A1CH2-C7H7 + CH2O   { A = 9.60E+13 n =   .00 E =    .00 }
2513  EB14f: A1C2H4-C8H9 + OH  -> A1C2H3-C8H8 + H2O   { A = 2.41E+13 n =   .00 E =    .00 }  
2514  EB15f: A1C2H4-C8H9 + O2  -> A1C2H3-C8H8 + HO2   { A = 3.70E+16 n = -1.63 E =  14.30 }  # From N-C3H7
2515    EB14f: A1C2H4-C8H9 + H   -> A1C2H3-C8H8 + H2    { A = 1.80E+12 n =   .00 E =    .00 }
2516    EB15f: A1C2H4-C8H9 + OH  -> A1C2H3-C8H8 + H2O   { A = 2.41E+13 n =   .00 E =    .00 }
2517  EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4   { A = 3.31E+12 n =   .00 E =  -3.22 }  EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4   { A = 3.31E+12 n =   .00 E =  -3.22 }
2518    
2519  EB17f: A1C2H4-C8H9 + O   -> A1CH2-C7H7 + CH2O   { A = 9.60E+13 n =   .00 E =    .00 }  # Altarawneh, Dlugogorski, Kennedy, Mackie 2013
2520    EB17f: A1C2H4-C8H9 + O2  -> A1C2H3-C8H8 + HO2   { A = 3.08E+13 n =   .00 E =  75.66 }
2521    
2522  # From NC7  # From NC7
2523  EB18 : A1C2H4-C8H9 + HO2   -> A1CH2-C7H7 + CH2O + OH    { A = 7.00E+12 n =   .00 E =  -4.18 }  EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n =   .00 E =  -4.18 }
 EB19 : A1C2H4-C8H9 + CH3O2 -> A1CH2-C7H7 + CH2O + CH3O  { A = 7.00E+12 n =   .00 E =  -4.18 }  
   
2524    
2525    
2526  #=========================================================================#  #=========================================================================#
# Line 2497  XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11 Line 2585  XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11
2585  # Tolualdehyde  # Tolualdehyde
2586  # ------------  # ------------
2587    
2588  # From A1CH3 & A1CHO decomposition  # From A1CH3 & CH3CHO decomposition
2589  XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H             { A = 1.56E+13 n =  0.68 E = 373.24 }  XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H             { A = 1.56E+13 n =  0.68 E = 373.24 }
2590  XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3            { A = 4.35E+22 n = -1.73 E = 436.01 }  XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3            { A = 4.35E+22 n = -1.73 E = 436.01 }
2591  XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H           { A = 2.10E+16 n =   .00 E = 342.00 }  XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H           { A = 2.72E+22 n = -1.74 E = 361.33 }
2592    
2593  # From A1CH3+R  # From A1CH3+R
2594  XY24f: A1CH3CHO-C8H8O + H   -> A1CHOCH2-C8H7O + H2      { A = 6.47E+00 n =  3.98 E =  14.16 }  XY24f: A1CH3CHO-C8H8O + H   -> A1CHOCH2-C8H7O + H2      { A = 6.47E+00 n =  3.98 E =  14.16 }
# Line 2508  XY25f: A1CH3CHO-C8H8O + O   -> A1CHOCH2- Line 2596  XY25f: A1CH3CHO-C8H8O + O   -> A1CHOCH2-
2596  XY26f: A1CH3CHO-C8H8O + OH  -> A1CHOCH2-C8H7O + H2O     { A = 1.77E+05 n =  2.39 E =  -2.52 }  XY26f: A1CH3CHO-C8H8O + OH  -> A1CHOCH2-C8H7O + H2O     { A = 1.77E+05 n =  2.39 E =  -2.52 }
2597  XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4     { A = 4.52E-01 n =  3.65 E =  29.93 }  XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4     { A = 4.52E-01 n =  3.65 E =  29.93 }
2598    
2599  # From A1CHO+R  # From CH3CHO+R
2600  XY28 : A1CH3CHO-C8H8O + H   -> A1CH3*-C7H7 + CO + H2    { A = 2.05E+09 n =  1.16 E =  10.06 }  XY28 : A1CH3CHO-C8H8O + H   -> A1CH3*-C7H7 + CO + H2    { A = 1.31E+05 n =  2.58 E =   5.10 }
2601  XY29 : A1CH3CHO-C8H8O + O   -> A1CH3*-C7H7 + CO + OH    { A = 2.92E+12 n =   .00 E =   7.57 }  XY29 : A1CH3CHO-C8H8O + O   -> A1CH3*-C7H7 + CO + OH    { A = 1.95E+13 n =   .00 E =  14.81 }
2602  XY30 : A1CH3CHO-C8H8O + OH  -> A1CH3*-C7H7 + CO + H2O   { A = 2.34E+10 n =  0.73 E =  -4.66 }  XY30 : A1CH3CHO-C8H8O + OH  -> A1CH3*-C7H7 + CO + H2O   { A = 9.70E+05 n =  2.11 E =  -7.06 }
2603  XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4   { A = 2.72E+06 n =  1.77 E =  24.77 }  XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4   { A = 1.55E+00 n =  3.70 E =  19.10 }
2604    
2605    
2606  # Tolualdehyde radical  # Tolualdehyde radical
# Line 2530  XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO- Line 2618  XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-
2618  # Phthalaldehyde  # Phthalaldehyde
2619  # --------------  # --------------
2620    
2621  # From A1CHO decomposition (x2)  # From CH3CHO decomposition (x2)
2622  XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H           { A = 4.20E+16 n =   .00 E = 342.00 }  XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H           { A = 5.44E+22 n = -1.74 E = 361.33 }
2623    
2624  # From A1CHO+R (x2)  # From CH3CHO+R (x2)
2625  XY35 : A1CHOCHO-C8H6O2 + H   -> A1CHO-C7H6O + CO + H    { A = 4.10E+09 n =  1.16 E =  10.06 }  XY35 : A1CHOCHO-C8H6O2 + H   -> A1CHO-C7H6O + CO + H    { A = 2.62E+05 n =  2.58 E =   5.10 }
2626  XY36 : A1CHOCHO-C8H6O2 + O   -> A1CHO-C7H6O + CO + O    { A = 5.84E+12 n =   .00 E =   7.57 }  XY36 : A1CHOCHO-C8H6O2 + O   -> A1CHO-C7H6O + CO + O    { A = 3.90E+13 n =   .00 E =  14.81 }
2627  XY37 : A1CHOCHO-C8H6O2 + OH  -> A1CHO-C7H6O + CO + OH   { A = 4.68E+10 n =  0.73 E =  -4.66 }  XY37 : A1CHOCHO-C8H6O2 + OH  -> A1CHO-C7H6O + CO + OH   { A = 1.94E+06 n =  2.11 E =  -7.06 }
2628  XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3  { A = 5.44E+06 n =  1.77 E =  24.77 }  XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3  { A = 3.10E+00 n =  3.70 E =  19.10 }
2629    
2630    
2631    
# Line 2717  MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + Line 2805  MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 +
2805  # Methoxy-Naphthyl  # Methoxy-Naphthyl
2806  # ----------------  # ----------------
2807    
2808  MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H        { A = 1.27E+13 n =   .00 E =  86.19 }  MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H        { A = 5.26E+28 n = -5.08 E =  93.09 }
2809  MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O        { A = 7.21E+33 n = -6.21 E = 154.18 }  MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O        { A = 7.21E+33 n = -6.21 E = 154.18 }
2810    
2811  MN22f: A2CH2O-C11H9O + H  -> A2CHO-C11H8O + H2  { A = 1.33E+13 n =   .00 E =    .00 }  MN22f: A2CH2O-C11H9O + H  -> A2CHO-C11H8O + H2  { A = 1.33E+13 n =   .00 E =    .00 }
# Line 2729  MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8 Line 2817  MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8
2817  # Naphthaldehyde  # Naphthaldehyde
2818  # --------------  # --------------
2819    
2820  MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H       { A = 2.10E+16 n =   .00 E = 342.00 }  MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H       { A = 2.72E+22 n = -1.74 E = 361.33 }
2821    
2822  MN27 : A2CHO-C11H8O + H  -> A2--C10H7 + CO +H2  { A = 2.05E+09 n =  1.16 E =  10.06 }  MN27 : A2CHO-C11H8O + H  -> A2--C10H7 + CO +H2  { A = 1.31E+05 n =  2.58 E =   5.10 }
2823  MN28 : A2CHO-C11H8O + O  -> A2--C10H7 + CO +OH  { A = 2.92E+12 n =   .00 E =   7.57 }  MN28 : A2CHO-C11H8O + O  -> A2--C10H7 + CO +OH  { A = 1.95E+13 n =   .00 E =  14.81 }
2824  MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 2.34E+10 n =  0.73 E =  -4.66 }  MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 9.70E+05 n =  2.11 E =  -7.06 }
2825  MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 2.72E+06 n =  1.77 E =  24.77 }  MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n =  3.70 E =  19.10 }
2826    
2827    
2828    
# Line 2888  P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H Line 2976  P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H
2976  # Biphenyl  # Biphenyl
2977  # --------  # --------
2978    
   
2979  # Park, Burova,, Rodgers & Lin 1999  # Park, Burova,, Rodgers & Lin 1999
2980  # Fitted exp rate  # Fitted exp rate
2981  P57f: A1-C6H6  + A1--C6H5 -> P2-C12H10 + H      { A = 9.55E+11 n =   .00 E =   9.07 }  P57f: A1-C6H6  + A1--C6H5 -> P2-C12H10 + H      { A = 9.55E+11 n =   .00 E =   9.07 }
# Line 2906  P62f: P2-C12H10 + OH   -> P2--C12H9 + H2 Line 2993  P62f: P2-C12H10 + OH   -> P2--C12H9 + H2
2993  # Phenanthrene  # Phenanthrene
2994  # ------------  # ------------
2995    
   
2996  # From A1C2H3*  # From A1C2H3*
2997  P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H         { A = 3.02E+03 n =  2.55 E =  13.31 }  P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H         { A = 3.02E+03 n =  2.55 E =  13.31 }
2998    
# Line 2959  P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2          { Line 3045  P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2          {
3045  # Acephenanthrylene  # Acephenanthrylene
3046  # -----------------  # -----------------
3047    
   
3048  # From A1C2H*  # From A1C2H*
3049  P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9      { A = 1.34E+04 n =  2.50 E =   5.37 }  P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9      { A = 1.34E+04 n =  2.50 E =   5.37 }
3050    
# Line 2982  P92f: A3R5-C16H10 + OH -> A3R5--C16H9 + Line 3067  P92f: A3R5-C16H10 + OH -> A3R5--C16H9 +
3067  # Pyrene  # Pyrene
3068  # ------  # ------
3069    
   
3070  # From A2*  # From A2*
3071  P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H         { A = 5.38E+07 n =  1.65 E =  10.71 }  P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H         { A = 5.38E+07 n =  1.65 E =  10.71 }
3072    
# Line 2995  P96f: A4-C16H10 + OH -> A4--C16H9 + H2O Line 3079  P96f: A4-C16H10 + OH -> A4--C16H9 + H2O
3079  # Cyclopenta[cd]pyrene  # Cyclopenta[cd]pyrene
3080  # --------------------  # --------------------
3081    
   
3082  # From A2-/A2*  # From A2-/A2*
3083  P97f: A4--C16H9   + C2H2 -> A4R5-C18H10 + H     { A = 2.81E+07 n =  1.77 E =   9.37 }  P97f: A4--C16H9   + C2H2 -> A4R5-C18H10 + H     { A = 2.81E+07 n =  1.77 E =   9.37 }
3084  P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H     { A = 5.38E+07 n =  1.65 E =  10.71 }  P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H     { A = 5.38E+07 n =  1.65 E =  10.71 }
# Line 3004  P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 Line 3087  P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10
3087  # Fluoranthene  # Fluoranthene
3088  # ------------  # ------------
3089    
   
3090  # From A1+A1- (x2/3 and x1)  # From A1+A1- (x2/3 and x1)
3091  P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n =   .00 E =   9.07 }  P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n =   .00 E =   9.07 }
3092  P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n =   .00 E =   9.07 }  P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n =   .00 E =   9.07 }
# Line 3103  Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [A Line 3185  Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [A
3185  Let M8 = 2.0 [H2] +  0.0 [H2O]             + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].  Let M8 = 2.0 [H2] +  0.0 [H2O]             + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
3186    
3187  Let M9 = 2.0 [H2] +  6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].  Let M9 = 2.0 [H2] +  6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].
3188    
3189    Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER].
3190    
3191    Let M11= 2.0 [H2] +  6.0 [H2O] + 0.85 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 1.0 [OTHER].
3192    
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