! Korobeinichev, O. P., Shvartsberg, V. M., Shmakov, A. G., Bolshova, T. A., Jayaweera, T. M., ! Melius, C. F., Pitz, W. J. and Westbrook, C. K., ! "Flame Inhibition by Phosphorus-Containing Compounds in Lean and Rich Propane Flames," ! Proceedings of the Combustion, vol. 30, Issue 2, pp. 2350-2357, 2004. ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! !version v1m:11/20/03 decreases rates of OH+PO2+M-->HOPO2+M by 20 and H+PO2+M-->HOPO+M by 3 to match Wainner etal HOTWC 99 !organo_newtherm_v1l_norev: 11/18/03 Added HOPO2+OH=>PO[OH2]O route. Added new thermo for po[oh]2o from ! BACG2 and added new species !organo_newtherm_v1k_norev: 11/14/03 Use rate for h+po3=po2+oh from Twarowski (specified the reverse rate ! previously. Reduce h+po3+m=hopo2+m to twarowski !organo_newtherm_v1j_norev: 11/12/03 Added chem. act. path h+po2+> products ! added chemaster results for h+hopo2=> products with Carl's new TST for H addition to P !organo_newtherm_v1i_norev: 11/10/03 Tina/Carl fixed thermo. (300-1000 fit ok, but 1000-5000 fit had ! old Hf) !organo_newtherm_v1h_norev: 11/7/03 Removed duplicate reaction h+hopo2=po2+h2o !organo_newtherm_v1g_norev: 11/6/03 Removed more HCT calculated reverse rates ! organo_newtherm_v1f_norev: ver f with deleted reverse rates for most organophos rxns ! where it seem obvious which direction was computed from thermo. ! 11/4/03 organo_newtherm_v1e.mech ! added new thermo with the H298K from BACG2, S298 and Cp's from Glaude et al. ! Added chemically activated rate constants from ! Mackie, Bacskay,Haworth J.Phys.Chem.106:10825(2002) ! added new thermo for po[h][oh] and po[oh]3. The Hf's are now from BACG2. ! have chem. activated path go to po2+h2o instead ! 11/3/03: add mol elim of h2o: ! po[oh]2 = po2+h2o 5.0e13 0.0 3.9e4 ! CFM estimate based on po[oh]2me mol. elim. ! 11/3/03: Add chem act rxn for hopo+oh=hopo2+h ! 10/15/03: New heats of formation from BACG2 cals. Only heat of formation changed. Entropy kept the same. ! New thermo is listed in the beginning of this file. ! The hydrocarbon portion of the mechanism is c3_30d.mech from Henry Curran on Sept 30, 2003. ! The low temperature chemistry species and reactions have been removed. (like ch3o2, c2h5o2, etc.) ! the organophosphorus portion of the mechanism is from ! mecph_v2b from Glaude et al. 29th Combustion Symposium, 2002 ! The DIMP and Sarin chemistry has been removed. elements h c o p n ar end species h h2 o o2 oh h2o n2 ho2 h2o2 ar co co2 ch2o hco ho2cho o2cho hocho ocho hoch2o2h hoch2o2 hoch2o ch3oh ch2oh ch3o ch4 ch3 ch2 ch2[s] ch c2h6 c2h5 c2h4 c2h3 c2h2 c2h ch3cho ch3co ch2cho ch2co hcco hccoh ch3co2 c2h5oh c2h5o pc2h4oh sc2h4oh o2c2h4oh c2h4o1-2 c2h3o1-2 ch3coch3 ch3coch2 c2h3cho c2h3co c2h5cho c2h5co ch3och3 ch3och2 ch3ocho ch3oco ch2ocho c3h8 ic3h7 nc3h7 c3h6 c3h5-a c3h5-s c3h5-t c3h4-p c3h4-a c3h3 c3h2 c3h5o nc3h7o ic3h7o c3h6oh hoc3h6o2 ch3chco !p po[oh]2o po po2 po3 hpo hpo2 hopo hopo2 po[h][oh] po[oh]2 po[oh]3 ch3po ch3po2 ch3opo ch3opo2 po[oh]2me po[oh]2[ome] po[oh]2[och2] po[oh]me po[oh][ome] po[h]me[ome] po[h][ome]2 p[oh]me[ome] pome[ome] po[ome]2 po[oh]me[ome] po[oh]me[och2] po[oh][ome][ch2] pome[ome]o po[oh][ome]2 po[ome]2o po[oh]ome[och2] pome[ome]2 pome[ome][och2] po[ch2][ome]2 po[ome]3 po[ome]2[och2] ch2opo2 po[h][oh][ome] p[oh]3 p[oh]2[ome] !po[oh]2o end ! 11/10/03 Tina/Carl fixed thermo. (300-1000 fit ok, but 1000-5000 fit had ! old Hf) ! 11/05/2003 add new thermo with Hf298 from BACG2. ! The S298 and Cp's are from Glaude et al. THERMO 300.000 1000.000 5000.000 po 8/18/99 werg2p 1o 1 0 0g 300.000 5000.000 1392.000 01 3.81364160e+00 6.77688682e-04-2.46494890e-07 3.96434090e-11-2.31582325e-15 2 -5.72286352e+03 4.01971609e+00 2.78732755e+00 3.38661782e-03-3.03070796e-06 3 1.35235791e-09-2.39451539e-13-5.39980300e+03 9.41764627e+00 4 po2 8/18/99 werg2p 1o 2 0 0g 300.000 5000.000 1417.000 01 5.88792712e+00 1.03179483e-03-3.76732599e-07 6.10943580e-11-3.65379942e-15 2 -3.79847880e+04-3.99920962e+00 3.15414123e+00 7.75861465e-03-6.55982025e-06 3 2.57292529e-09-3.83098659e-13-3.70985178e+04 1.05137681e+01 4 po3 8/18/99 werg2p 1o 3 0 0g 300.000 5000.000 1385.000 01 7.50191595e+00 2.25996423e-03-8.12291841e-07 1.30371610e-10-7.74134828e-15 2 -5.69038663e+04-1.25276286e+01 3.65142254e+00 1.13762298e-02-8.95202227e-06 3 3.38650474e-09-5.00299647e-13-5.55993388e+04 8.07516782e+00 4 hpo 8/18/99 werg2p 1o 1h 1 0g 300.000 5000.000 1484.000 01 4.82140513e+00 1.95364785e-03-6.98247845e-07 1.11645424e-10-6.61191416e-15 2 -1.34346440e+04-4.55629166e-01 3.03612826e+00 4.55085531e-03-1.02700520e-06 3 -7.87725156e-10 3.22116674e-13-1.26697286e+04 9.67027775e+00 4 hpo2 8/18/99 werg2p 1o 2h 1 0g 300.000 5000.000 1383.000 01 6.65631154e+00 2.99195746e-03-1.06801376e-06 1.70637261e-10-1.01004612e-14 2 -5.33298132e+04-9.11924571e+00 2.40302398e+00 1.25972730e-02-9.09491644e-06 3 3.10305172e-09-4.02320498e-13-5.22616767e+04 1.38059737e+01 4 hopo 8/18/99 werg2p 1o 2h 1 0g 300.000 5000.000 1411.000 01 7.42091232e+00 2.23271091e-03-7.82792835e-07 1.23761911e-10-7.27804391e-15 2 -5.90816155e+04-1.26320839e+01 2.69126455e+00 1.41786492e-02-1.21784508e-05 3 4.98616107e-09-7.88756958e-13-5.75731488e+04 1.23770517e+01 4 hopo2 8/18/99 werg2p 1o 3h 1 0g 300.000 5000.000 1397.000 01 9.55859497e+00 3.12412315e-03-1.12640116e-06 1.81236401e-10-1.07825185e-14 2 -9.03365645e+04-2.35653983e+01 2.20425911e+00 2.16738995e-02-1.88966901e-05 3 7.84373317e-09-1.26315920e-12-8.79773291e+04 1.53504327e+01 4 po[h][oh] 8/18/99 melg2p 1o 2h 2 0g 300.000 5000.000 1380.000 01 9.31519144e+00 3.39204365e-03-1.23246018e-06 1.99221687e-10-1.18879539e-14 2 -4.83409483e+04-2.23764707e+01 2.46988560e+00 1.89618241e-02-1.41150176e-05 3 4.73017085e-09-5.67506861e-13-4.59865212e+04 1.44290121e+01 4 po[oh]2 8/18/99 werg2p 1o 3h 2 0g 300.000 5000.000 1416.000 01 8.18330651e+00 7.38250349e-03-3.53276392e-06 7.11701012e-10-4.87252736e-14 2 -8.24056491e+04-1.09212172e+01 5.10194663e+00 1.69655715e-02-1.45791001e-05 3 6.31035541e-09-1.10219547e-12-8.16232195e+04 4.70082020e+00 4 po[oh]3 8/18/99 werg2p 1o 4h 3 0g 300.000 5000.000 1407.000 01 1.09641289e+01 9.77867548e-03-4.54263644e-06 9.11398105e-10-6.26110888e-14 2 -1.42078395e+05-2.52081299e+01 6.20188458e+00 2.36000032e-02-1.97858113e-05 3 8.43563748e-09-1.45735452e-12-1.40739654e+05-6.63553739e-01 4 po[oh]2o 11/18/03 pagg2p 1o 4h 2 0g 300.000 5000.000 1327.000 01 1.00638990e+01 6.80945320e-03-1.96728600e-06 1.81042882e-10 1.55461665e-16 2 -1.08763807e+05-1.99803914e+01 5.84304731e+00 2.16130106e-02-1.84243185e-05 3 7.63909073e-09-1.24820673e-12-1.08132317e+05 3.74445464e-01 4 END reactions cal/mole h+o2 = o+oh 1.915E+14 0.00 1.644E+04 rev / 5.481E+11 0.39 -2.930E+02 / o+h2 = h+oh 5.080E+04 2.67 6.292E+03 rev / 2.667E+04 2.65 4.880E+03 / oh+h2 = h+h2o 2.160E+08 1.51 3.430E+03 rev / 2.298E+09 1.40 1.832E+04 / o+h2o = oh+oh 2.970E+06 2.02 1.340E+04 rev / 1.465E+05 2.11 -2.904E+03 / h2+m = h+h+m 4.577E+19 -1.40 1.044E+05 rev / 1.146E+20 -1.68 8.200E+02 / h2/2.5/ h2o/12.0/ co/1.9/ co2/3.8/ o2+m = o+o+m 4.515E+17 -0.64 1.189E+05 rev / 6.165E+15 -0.50 0.000E+00 / h2/2.5/ h2o/12.0/ co/1.9/ co2/3.8/ ch4/2/ c2h6/3/ ar/0.83/ oh+m = o+h+m 9.880E+17 -0.74 1.021E+05 rev / 4.714E+18 -1.00 0.000E+00 / h2/2.5/ h2o/12.0/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ar/0.75/ h2o+m = h+oh+m 1.912E+23 -1.83 1.185E+05 rev / 4.500E+22 -2.00 0.000E+00 / h2/0.73/ h2o/12.0/ ch4/2.0/ c2h6/3.0/ ar/0.38/ h+o2(+m) = ho2(+m) 1.475E+12 0.60 0.000E+00 ! rev / 3.090E+12 0.53 4.887E+04 / low / 3.4820E+16 -4.1100E-01 -1.1150E+03 / troe/0.5 1.0000E-30 1.0000E+30 1.0000E+100 / h2/1.3/ h2o/14.0/ co/1.9/ co2/3.8/ ch4/2.0/ c2h6/3.0/ ar/0.67/ ho2+h = h2+o2 1.660E+13 0.00 8.230E+02 rev / 3.164E+12 0.35 5.551E+04 / ho2+h = oh+oh 7.079E+13 0.00 2.950E+02 rev / 2.027E+10 0.72 3.684E+04 / ho2+o = oh+o2 3.250E+13 0.00 0.000E+00 rev / 3.252E+12 0.33 5.328E+04 / ho2+oh = h2o+o2 2.890E+13 0.00 -4.970E+02 rev / 5.861E+13 0.24 6.908E+04 / h2o2+o2 = ho2+ho2 4.634E+16 -0.35 5.067E+04 rev / 4.200E+14 0.00 1.198E+04 / DUPLICATE h2o2+o2 = ho2+ho2 1.434E+13 -0.35 3.706E+04 rev / 1.300E+11 0.00 -1.629E+03 / DUPLICATE h2o2(+m) = oh+oh(+m) 2.951E+14 0.00 4.843E+04 ! rev / 3.656E+08 1.14 -2.584E+03 / low / 1.202E+17 0.00 45500. / troe /0.5 1.0e-30 1.0e+30 1.0e+100/ h2/2.5/ h2o/12.0/ co/1.9/ co2/3.8/ ch4/2.0/ c2h6/3.0/ ar/0.64/ h2o2+h = h2o+oh 2.410E+13 0.00 3.970E+03 rev / 1.269E+08 1.31 7.141E+04 / h2o2+h = h2+ho2 6.025E+13 0.00 7.950E+03 rev / 1.041E+11 0.70 2.395E+04 / h2o2+o = oh+ho2 9.550E+06 2.00 3.970E+03 rev / 8.660E+03 2.68 1.856E+04 / h2o2+oh = h2o+ho2 1.000E+12 0.00 0.000E+00 rev / 1.838E+10 0.59 3.089E+04 / DUPLICATE h2o2+oh = h2o+ho2 5.800E+14 0.00 9.557E+03 rev / 1.066E+13 0.59 4.045E+04 / DUPLICATE co+o(+m) = co2(+m) 1.800E+10 0.00 2.384E+03 ! rev / 4.412E+14 -0.57 1.288E+05 / low / 1.3500E+24 -2.7880E+00 4.1910E+03 / h2/2/ o2/6.0/ h2o/6.0/ co/1.5/ co2/3.5/ ch4/2.0/ c2h6/3.0/ ar/0.5/ co+o2 = co2+o 1.068E-15 7.13 1.332E+04 rev / 3.575E-13 6.69 2.083E+04 / co+oh = co2+h 1.400E+05 1.95 -1.347E+03 rev / 1.637E+10 1.13 2.290E+04 / co+ho2 = co2+oh 3.010E+13 0.00 2.300E+04 rev / 1.008E+15 -0.10 8.379E+04 / hco+m = h+co+m 1.860E+17 -1.00 1.700E+04 rev / 1.406E+16 -0.64 1.498E+03 / h2/2/ o2/12.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ hco+o2 = co+ho2 7.580E+12 0.00 4.100E+02 rev / 1.200E+12 0.29 3.378E+04 / hco+h = co+h2 7.340E+13 0.00 0.000E+00 rev / 2.215E+12 0.64 8.806E+04 / hco+o = co+oh 3.020E+13 0.00 0.000E+00 rev / 4.783E+11 0.62 8.665E+04 / hco+o = co2+h 3.000E+13 0.00 0.000E+00 rev / 5.556E+16 -0.21 1.109E+05 / hco+oh = co+h2o 1.020E+14 0.00 0.000E+00 rev / 3.275E+13 0.53 1.030E+05 / hco+ch3 = ch4+co 1.210E+14 0.00 0.000E+00 rev / 2.073E+16 0.00 9.048E+04 / hco+ho2 = ch2o+o2 1.168E+05 2.01 -4.717E+03 rev / 6.060E+07 1.72 3.724E+04 / hco+ho2 = co2+h+oh 3.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / o2cho = hco+o2 7.766E+26 -3.96 4.423E+04 rev / 1.200E+11 0.00 -1.100E+03 / ch2o+o2cho = hco+ho2cho 1.990E+12 0.00 1.167E+04 rev / 2.331E+02 2.30 4.687E+03 / ho2cho = ocho+oh 5.010E+14 0.00 4.015E+04 rev / 4.832E+05 2.34 6.880E+02 / ocho+m = h+co2+m 1.124E+13 0.14 2.456E+04 rev / 7.500E+13 0.00 2.900E+04 / ch2o+co = hco+hco 1.478E+15 0.00 7.533E+04 rev / 1.800E+13 0.00 0.000E+00 / hco+hco = h2+co+co 3.000E+12 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ch2o+m = hco+h+m 2.891E+27 -2.93 9.126E+04 rev / 2.660E+24 -2.57 4.270E+02 / ch2o+m = co+h2+m 1.826E+32 -4.42 8.712E+04 rev / 5.070E+27 -3.42 8.435E+04 / ch2o+oh = hco+h2o 3.430E+09 1.18 -4.470E+02 rev / 1.341E+07 1.71 2.718E+04 / ch2o+h = hco+h2 5.740E+07 1.90 2.740E+03 rev / 2.109E+04 2.54 1.547E+04 / ch2o+o = hco+oh 6.260E+09 1.15 2.260E+03 rev / 1.207E+06 1.77 1.358E+04 / ch2o+ch3 = hco+ch4 3.636E-06 5.42 9.980E+02 rev / 7.584E-06 5.42 1.615E+04 / ch2o+ho2 = hco+h2o2 5.820E-03 4.53 6.557E+03 rev / 1.238E-03 4.47 3.288E+03 / hoch2o = ch2o+oh 7.121E+17 -1.39 2.120E+04 rev / 4.500E+15 -1.10 0.000E+00 / hoch2o = hocho+h 1.000E+14 0.00 1.490E+04 rev / 1.283E+14 0.01 1.115E+04 / hocho = co+h2o 2.300E+13 0.00 5.000E+04 rev / 3.346E+07 1.18 4.467E+04 / hocho = co2+h2 1.500E+16 0.00 5.700E+04 rev / 2.399E+14 0.46 6.102E+04 / hocho = hco+oh 2.207E+19 -0.65 1.083E+05 rev / 1.000E+14 0.00 0.000E+00 / hocho+o2 = ocho+ho2 2.784E+12 -0.25 5.183E+04 rev / 3.500E+10 0.00 -3.275E+03 / hocho+oh = h2o+co2+h 2.620E+06 2.06 9.160E+02 rev / 0.000E+00 0.00 0.000E+00 / hocho+oh = h2o+co+oh 1.850E+07 1.51 -9.620E+02 rev / 0.000E+00 0.00 0.000E+00 / hocho+h = h2+co2+h 4.240E+06 2.10 4.868E+03 rev / 0.000E+00 0.00 0.000E+00 / hocho+h = h2+co+oh 6.030E+13 -0.35 2.988E+03 rev / 0.000E+00 0.00 0.000E+00 / hocho+ch3 = ch4+co+oh 3.900E-07 5.80 2.200E+03 rev / 0.000E+00 0.00 0.000E+00 / hocho+ho2 = ocho+h2o2 1.730E+12 0.09 2.642E+04 rev / 2.400E+12 0.00 1.000E+04 / hocho+ho2 = h2o2+co+oh 1.000E+12 0.00 1.192E+04 rev / 0.000E+00 0.00 0.000E+00 / hocho+o = co+oh+oh 1.770E+18 -1.90 2.975E+03 rev / 0.000E+00 0.00 0.000E+00 / hocho+hco = ch2o+ocho 8.584E+11 0.04 2.675E+04 rev / 5.600E+12 0.00 1.360E+04 / ch3o(+m) = ch2o+h(+m) 6.800E+13 0.00 2.617E+04 ! rev / 1.034E+12 0.39 7.121E+03 / low / 1.867E+25 -3.00 24307. / troe /0.9 2.500E+03 1.30E+03 1.00E+100/ ch3o+o2 = ch2o+ho2 4.380E-19 9.50 -5.501E+03 rev / 1.395E-20 9.81 2.432E+04 / ch2o+ch3o = ch3oh+hco 6.620E+11 0.00 2.294E+03 rev / 2.548E+10 0.02 1.524E+04 / ch4+ch3o = ch3+ch3oh 7.803E+02 3.08 9.145E+03 rev / 1.440E+01 3.10 6.935E+03 / ch3o+ch3 = ch2o+ch4 1.200E+13 0.00 0.000E+00 rev / 4.135E+14 0.02 8.693E+04 / ch3o+h = ch2o+h2 2.000E+13 0.00 0.000E+00 rev / 1.214E+11 0.66 8.451E+04 / ch3o+ho2 = ch2o+h2o2 3.010E+11 0.00 0.000E+00 rev / 1.058E+12 -0.03 6.851E+04 / ch2oh(+m) = ch2o+h(+m) 2.800E+14 -0.73 3.282E+04 ! rev / 8.241E+18 -2.03 7.342E+03 / low / 6.0100E+33 -5.39 3.6200E+04 / troe/0.96 6.7600E+01 1.8550E+03 7.5430E+03 / ch2oh+o2 = ch2o+ho2 1.510E+15 -1.00 0.000E+00 rev / 9.310E+19 -2.37 2.339E+04 / DUPLICATE ch2oh+o2 = ch2o+ho2 2.410E+14 0.00 5.017E+03 rev / 1.486E+19 -1.37 2.841E+04 / DUPLICATE ch2oh+h = ch2o+h2 6.000E+12 0.00 0.000E+00 rev / 7.051E+16 -1.02 7.808E+04 / ch2oh+ho2 = ch2o+h2o2 1.200E+13 0.00 0.000E+00 rev / 8.163E+19 -1.72 6.208E+04 / ch2oh+hco = ch2o+ch2o 1.800E+14 0.00 0.000E+00 rev / 5.758E+21 -1.66 6.535E+04 / ch2oh+ch3o = ch2o+ch3oh 2.400E+13 0.00 0.000E+00 rev / 1.560E+12 0.73 7.523E+04 / ch2oh+ch2o = ch3oh+hco 1.292E-01 4.56 6.596E+03 rev / 9.630E+03 2.90 1.311E+04 / oh+ch2oh = h2o+ch2o 2.400E+13 0.00 0.000E+00 rev / 3.001E+18 -1.13 9.297E+04 / o+ch2oh = oh+ch2o 4.200E+13 0.00 0.000E+00 rev / 2.591E+17 -1.04 7.667E+04 / ch2o+ch3oh = ch2oh+ch2oh 7.152E+24 -3.32 7.186E+04 rev / 3.000E+12 0.00 0.000E+00 / ch2oh+ho2 = hoch2o+oh 1.000E+13 0.00 0.000E+00 rev / 1.334E+16 -0.87 3.227E+04 / hoch2o2+ho2 = hoch2o2h+o2 3.500E+10 0.00 -3.275E+03 rev / 1.046E+14 -0.84 3.487E+04 / hoch2o2h = hoch2o+oh 1.023E+21 -1.92 4.249E+04 rev / 1.000E+13 0.00 0.000E+00 / ch3oh(+m) = ch3+oh(+m) 1.900E+16 0.00 9.173E+04 ! rev / 1.911E+10 1.19 7.780E+02 / low / 2.9500E+44 -7.3500E+00 9.5460E+04 / troe/0.414 2.7900E+02 5.4590E+03 1.000E+100 / ! h2/2/ h2o/6.0/ co/1.5/ co2/2/ ch4/2/ c2h6/3/ ch3oh(+m) = ch2oh+h(+m) 2.690E+16 -0.08 9.894E+04 ! rev / 3.321E+08 1.94 1.598E+03 / low / 2.34E+40 -6.33 1.031E+05 / troe/0.773 6.9300E+02 5.3330E+03 1.000E+100 / ch3oh+h = ch3o+h2 3.600E+12 0.00 6.095E+03 rev / 3.436E+10 0.61 5.885E+03 / ch3oh+h = ch2oh+h2 1.204E+06 2.40 2.583E+03 rev / 5.935E-03 4.70 8.801E+03 / ch3oh+o = ch2oh+oh 3.880E+05 2.50 3.080E+03 rev / 4.960E+03 2.50 8.781E+03 / ch3oh+oh = ch3o+h2o 5.130E+05 2.13 2.450E+03 rev / 5.210E+04 2.64 1.713E+04 / ch3oh+oh = ch2oh+h2o 1.440E+06 2.00 -8.390E+02 rev / 7.553E-02 4.19 2.027E+04 / ch3oh+o2 = ch2oh+ho2 2.050E+13 0.00 4.490E+04 rev / 5.301E+05 1.95 -3.571E+03 / ch3oh+ho2 = ch2oh+h2o2 1.080E+04 2.55 1.053E+04 rev / 3.082E-02 4.15 7.490E+02 / ch3oh+ch3 = ch2oh+ch4 3.190E+01 3.17 7.172E+03 rev / 8.927E-04 4.83 1.581E+04 / ch3o+ch3oh = ch2oh+ch3oh 3.000E+11 0.00 4.074E+03 rev / 1.549E+05 1.68 1.050E+04 / ch3oh+ch2o = ch3o+ch3o 3.835E+13 0.05 8.472E+04 rev / 6.030E+13 0.00 0.000E+00 / ch3+h(+m) = ch4(+m) 2.140e+15 -0.40 0.000E+00 ! rev / 4.851E+18 -0.76 1.060E+05 / low / 3.310E+30 -4.00 2108. / troe/0.0 1.E-15 1.E-15 40./ h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/3.0/ c2h6/3.0/ ar/0.7/ ch4+h = ch3+h2 3.860E+06 2.11 7.750E+03 rev / 6.799E+02 2.75 5.330E+03 / ch4+oh = ch3+h2o 4.160E+04 2.64 2.100E+03 rev / 7.796E+01 3.17 1.457E+04 / ch4+o = ch3+oh 6.920E+08 1.56 8.485E+03 rev / 6.398E+04 2.18 4.653E+03 / ch4+ho2 = ch3+h2o2 9.040E+12 0.00 2.472E+04 rev / 9.217E+11 -0.06 6.299E+03 / ch4+ch2 = ch3+ch3 2.460E+06 2.00 8.270E+03 rev / 4.663E+05 2.00 1.249E+04 / ch3+oh = ch2o+h2 3.190E+09 0.00 5.027E+03 rev / 4.602E+11 -0.19 7.672E+04 / ch3+oh = ch2[s]+h2o 6.440E-08 5.80 -9.640E+02 rev / 8.892E-13 7.22 -4.142E+03 / ch3+oh = ch3o+h 7.226E+11 0.00 5.484E+03 rev / 1.717E+16 -0.85 -7.334E+03 / ch3+oh = ch2oh+h 1.204E+10 0.00 1.389E+04 rev / 1.478E+08 0.84 7.499E+03 / ch3+ho2 = ch3o+oh 1.150E+13 0.00 0.000E+00 rev / 7.827E+13 -0.13 2.373E+04 / ch3+ho2 = ch4+o2 3.000E+12 0.00 0.000E+00 rev / 3.247E+15 -0.29 5.711E+04 / ch3+o = ch2o+h 8.000E+13 0.00 0.000E+00 rev / 6.058E+15 -0.21 7.028E+04 / ch3+o2 = ch3o+o 6.082E+07 1.54 2.639E+04 rev / 4.137E+09 1.08 -3.163E+03 / ch3+o2 = ch2o+oh 6.865E+01 2.86 1.017E+04 rev / 1.488E+01 3.05 6.372E+04 / ch2[s]+m = ch2+m 1.000E+13 0.00 0.000E+00 rev / 7.161E+15 -0.89 1.143E+04 / ch2[s]+ch4 = ch3+ch3 1.600E+13 0.00 -5.700E+02 rev / 2.172E+15 -0.89 1.508E+04 / ch2[s]+o2 = co+oh+h 7.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ch2[s]+h2 = ch3+h 7.000E+13 0.00 0.000E+00 rev / 5.394E+19 -1.53 1.807E+04 / ch2[s]+h = ch2+h 3.000E+13 0.00 0.000E+00 rev / 2.148E+16 -0.89 1.143E+04 / ch2[s]+h = ch+h2 3.000E+13 0.00 0.000E+00 rev / 6.945E+13 -0.25 1.248E+04 / ch2[s]+o = co+h+h 3.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ch2[s]+oh = ch2o+h 3.000E+13 0.00 0.000E+00 rev / 3.335E+21 -1.71 8.976E+04 / ch2[s]+co2 = ch2o+co 3.000E+12 0.00 0.000E+00 rev / 2.852E+15 -0.89 6.552E+04 / ch3+m = ch2+h+m 1.968E+16 0.00 9.252E+04 rev / 4.580E+13 0.36 -1.768E+04 / ch2+o2 = co+h2o 7.280E+19 -2.54 1.809E+03 rev / 2.003E+18 -1.82 1.777E+05 / ch2+o2 = hco+oh 1.290E+20 -3.30 2.840E+02 rev / 1.105E+19 -3.11 7.320E+04 / ch2+o2 = co2+h+h 3.290E+21 -3.30 2.868E+03 rev / 0.000E+00 0.00 0.000E+00 / ch2+o2 = ch2o+o 3.290E+21 -3.30 2.868E+03 rev / 1.462E+24 -3.73 6.447E+04 / ch2+o2 = co2+h2 1.010E+21 -3.30 1.508E+03 rev / 3.054E+23 -3.30 1.867E+05 / ch2+o = co+h+h 5.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ch2+h = ch+h2 1.000E+18 -1.56 0.000E+00 rev / 3.233E+15 -0.92 1.050E+03 / ch2+oh = ch+h2o 1.130E+07 2.00 3.000E+03 rev / 3.887E+05 2.53 1.894E+04 / ch+o2 = hco+o 3.300E+13 0.00 0.000E+00 rev / 1.666E+15 -0.43 7.328E+04 / ch3+ch3(+m) = c2h6(+m) 6.770E+16 -1.18 6.540E+02 ! rev / 3.460E+21 -1.71 8.742E+04 / low / 3.4000E+41 -7.0300E+00 2.7630E+03 / troe/0.619 7.3200E+01 1.1800E+03 9.9990E+03 / h2/2.5/ h2o/6.3/ co/1.9/ co2/3.8/ ch4/2.0/ c2h6/3.0/ ar/0.4/ c2h5+h(+m) = c2h6(+m) 5.270E+17 -0.99 1.580E+03 ! rev / 1.870E+23 -1.92 1.034E+05 / low / 1.9900E+41 -7.08 6.6850E+03 / troe /0.842 1.2500E+02 2.2190E+03 6.8820E+03 / h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h6+h = c2h5+h2 5.540E+02 3.50 5.167E+03 rev / 6.235E-04 4.70 6.917E+03 / c2h6+o = c2h5+oh 3.550E+06 2.40 5.830E+03 rev / 2.097E+00 3.58 6.168E+03 / c2h6+oh = c2h5+h2o 5.800E+07 1.73 1.160E+03 rev / 6.946E+02 2.83 1.780E+04 / c2h6+o2 = c2h5+ho2 6.030E+13 0.00 5.187E+04 rev / 3.560E+08 0.85 -1.073E+03 / c2h6+ch3 = c2h5+ch4 1.510E-07 6.00 6.047E+03 rev / 9.649E-10 6.56 1.022E+04 / c2h6+ho2 = c2h5+h2o2 1.904E+12 0.00 1.589E+04 rev / 1.240E+09 0.51 1.639E+03 / c2h6+ch3o = c2h5+ch3oh 2.410E+11 0.00 7.090E+03 rev / 2.842E+07 0.59 9.050E+03 / c2h6+ch = c2h5+ch2 1.100E+14 0.00 -2.600E+02 rev / 3.829E+10 0.56 4.400E+02 / ch2[s]+c2h6 = ch3+c2h5 1.200E+14 0.00 0.000E+00 rev / 1.041E+14 -0.33 1.982E+04 / c2h4+h(+m) = c2h5(+m) 3.975E+09 1.28 1.292E+03 ! rev / 6.070E+09 1.12 3.710E+04 / low / 4.7150E+18 0.0000E+00 7.5500E+02 / troe/0.76 4.0000E+01 1.0250E+03 1.000E+100 / h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h5+o2 = c2h4+ho2 3.000E+20 -2.86 6.761E+03 rev / 4.115E+20 -2.77 1.982E+04 / c2h5+o2 = ch3cho+oh 1.600E+14 -1.17 1.039E+04 rev / 2.895E+13 -0.87 6.870E+04 / c2h5+o2 = c2h5o+o 1.100E+13 -0.21 2.794E+04 rev / 5.114E+15 -0.81 1.462E+03 / c2h5+c2h3 = c2h4+c2h4 5.765E+14 -0.63 2.490E+03 rev / 4.820E+14 0.00 7.153E+04 / ch3+c2h5 = ch4+c2h4 1.950E+13 -0.50 0.000E+00 rev / 2.895E+16 -0.70 7.017E+04 / c2h5+h = ch3+ch3 9.854E+11 0.49 -4.440E+03 rev / 6.840E+12 0.10 1.060E+04 / c2h5+h = c2h4+h2 2.000E+12 0.00 0.000E+00 rev / 5.230E+11 0.44 6.775E+04 / c2h5+o = ch3cho+h 1.100E+14 0.00 0.000E+00 rev / 6.954E+15 -0.09 7.504E+04 / c2h5+ho2 = c2h5o+oh 1.100E+13 0.00 0.000E+00 rev / 5.117E+14 -0.27 2.680E+04 / c2h5o+o2 = ch3cho+ho2 4.280E+10 0.00 1.097E+03 rev / 1.665E+08 0.57 3.261E+04 / c2h5o+m = ch3+ch2o+m 1.350E+38 -6.96 2.380E+04 rev / 2.084E+36 -6.83 1.672E+04 / c2h5o+m = ch3cho+h+m 1.160E+35 -5.89 2.527E+04 rev / 2.154E+32 -5.25 7.912E+03 / c2h4o1-2 = ch3+hco 3.630E+13 0.00 5.720E+04 rev / 4.818E+09 0.02 2.122E+03 / c2h4o1-2 = ch3cho 7.407E+12 0.00 5.380E+04 rev / 1.285E+11 0.16 7.927E+04 / c2h4o1-2+oh = c2h3o1-2+h2o 1.780E+13 0.00 3.610E+03 rev / 1.351E+10 0.69 2.474E+04 / c2h4o1-2+h = c2h3o1-2+h2 8.000E+13 0.00 9.680E+03 rev / 5.707E+09 0.80 1.592E+04 / c2h4o1-2+ho2 = c2h3o1-2+h2o2 1.130E+13 0.00 3.043E+04 rev / 4.666E+11 0.10 2.067E+04 / c2h4o1-2+ch3 = c2h3o1-2+ch4 1.070E+12 0.00 1.183E+04 rev / 4.334E+11 0.16 2.049E+04 / c2h4o1-2+ch3o = c2h3o1-2+ch3oh 1.200E+11 0.00 6.750E+03 rev / 8.969E+08 0.19 1.320E+04 / c2h3o1-2 = ch3co 8.500E+14 0.00 1.400E+04 rev / 1.488E+14 -0.01 4.768E+04 / c2h3o1-2 = ch2cho 1.000E+14 0.00 1.400E+04 rev / 1.615E+15 -0.41 4.246E+04 / ch3cho = ch3+hco 2.287E+15 0.15 8.055E+04 rev / 1.750E+13 0.00 0.000E+00 / ch3cho+h = ch3co+h2 1.110E+13 0.00 3.110E+03 rev / 7.988E+09 0.63 1.756E+04 / ch3cho+o = ch3co+oh 5.940E+12 0.00 1.868E+03 rev / 2.244E+09 0.61 1.491E+04 / ch3cho+oh = ch3co+h2o 2.000E+06 1.80 1.300E+03 rev / 1.531E+04 2.32 3.065E+04 / ch3cho+o2 = ch3co+ho2 3.010E+13 0.00 3.915E+04 rev / 1.136E+11 0.28 -1.087E+03 / ch3cho+ch3 = ch3co+ch4 1.760E+03 2.79 4.950E+03 rev / 7.191E+03 2.78 2.182E+04 / ch3cho+ho2 = ch3co+h2o2 3.010E+12 0.00 1.193E+04 rev / 1.254E+12 -0.07 1.038E+04 / ch3cho+oh = ch3+hocho 3.000E+15 -1.08 0.000E+00 rev / 5.065E+18 -1.87 2.773E+04 / ch3cho+oh = ch2cho+h2o 1.720E+05 2.40 8.150E+02 rev / 1.216E+05 2.52 2.494E+04 / ch3co(+m) = ch3+co(+m) 3.000E+12 0.00 1.672E+04 ! rev / 9.623E+11 -0.13 9.778E+03 / low / 1.200E+15 0.00 1.2518E+04 / ch3co+h = ch2co+h2 2.000E+13 0.00 0.000E+00 rev / 2.589E+15 -0.50 6.176E+04 / ch3co+o = ch2co+oh 2.000E+13 0.00 0.000E+00 rev / 1.359E+15 -0.52 6.034E+04 / ch3co+ch3 = ch2co+ch4 5.000E+13 0.00 0.000E+00 rev / 3.674E+19 -1.13 6.418E+04 / ch3co2+m = ch3+co2+m 4.400E+15 0.00 1.050E+04 rev / 9.648E+12 0.20 2.104E+04 / ch2cho = ch2co+h 1.424E+13 0.37 4.888E+04 rev / 5.000E+13 0.00 1.230E+04 / ch2cho+o2 = ch2o+co+oh 2.000E+13 0.00 4.200E+03 rev / 0.000E+00 0.00 0.000E+00 / ch2co(+m) = ch2+co(+m) 3.000E+14 0.00 7.098E+04 ! rev / 6.909E+08 1.00 -4.360E+03 / low / 3.6000E+15 0.00 5.9270E+04 / ch2co+h = ch3+co 1.100E+13 0.00 3.400E+03 rev / 2.400E+12 0.00 4.020E+04 / ch2co+h = hcco+h2 2.000E+14 0.00 8.000E+03 rev / 3.001E+09 0.64 -1.100E+03 / ch2co+o = ch2+co2 1.750E+12 0.00 1.350E+03 rev / 9.878E+10 0.43 5.240E+04 / ch2co+o = hcco+oh 1.000E+13 0.00 8.000E+03 rev / 7.877E+07 0.62 -2.512E+03 / ch2co+oh = hcco+h2o 1.000E+13 0.00 2.000E+03 rev / 1.597E+09 0.53 7.792E+03 / ch2co+oh = ch2oh+co 3.730E+12 0.00 -1.013E+03 rev / 4.531E+07 1.47 2.746E+04 / ch2[s]+ch2co = c2h4+co 1.600E+14 0.00 0.000E+00 rev / 4.596E+15 -0.06 1.056E+05 / hcco+oh = hco+hco 1.000E+13 0.00 0.000E+00 rev / 4.820E+13 0.00 4.036E+04 / h+hcco = ch2[s]+co 1.100E+13 0.00 0.000E+00 rev / 9.413E+08 1.53 2.589E+04 / hcco+o = h+co+co 8.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / hcco+o2 = co2+hco 2.400E+11 0.00 -8.540E+02 rev / 1.474E+14 0.00 1.336E+05 / hcco = ch+co 1.008E+17 -1.00 6.519E+04 rev / 5.000E+13 0.00 0.000E+00 / ch+ch2o = h+ch2co 9.460E+13 0.00 -5.150E+02 rev / 1.623E+15 0.00 6.906E+04 / ch+hcco = co+c2h2 5.000E+13 0.00 0.000E+00 rev / 1.721E+17 0.00 1.646E+05 / c2h3+h(+m) = c2h4(+m) 6.100E+12 0.27 2.800E+02 ! rev / 7.788E+12 0.74 1.051E+05 / low / 9.8000E+29 -3.86 3.3200E+03 / troe/0.782 2.0800E+02 2.6630E+03 6.0950E+03 / h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h4(+m) = c2h2+h2(+m) 8.000E+12 0.00 8.877E+04 ! rev / 8.340E+10 0.17 4.755E+04 / low / 1.5800E+51 -9.30 9.7800E+04 / troe/0.735 1.8000E+02 1.0350E+03 5.4170E+03 / h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h4+h = c2h3+h2 8.420E-03 4.62 2.583E+03 rev / 2.633E-03 4.43 1.293E+03 / c2h4+o = ch3+hco 1.020E+07 1.88 1.790E+02 rev / 7.533E+06 1.48 3.048E+04 / c2h4+o = ch2cho+h 3.390E+06 1.88 1.790E+02 rev / 5.444E+07 1.58 1.670E+04 / c2h4+oh = c2h3+h2o 2.020E+13 0.00 5.936E+03 rev / 6.722E+13 -0.30 1.954E+04 / c2h4+ch3 = c2h3+ch4 6.620E+00 3.70 9.500E+03 rev / 1.440E+00 4.02 5.472E+03 / c2h4+o2 = c2h3+ho2 4.000E+13 0.00 5.820E+04 rev / 6.563E+13 -0.54 2.221E+03 / c2h4+ch3o = c2h3+ch3oh 1.200E+11 0.00 6.750E+03 rev / 3.932E+12 -0.80 5.670E+03 / c2h4+ho2 = c2h4o1-2+oh 2.230E+12 0.00 1.719E+04 rev / 1.695E+13 0.05 3.697E+04 / ch+ch4 = c2h4+h 6.000E+13 0.00 0.000E+00 rev / 3.573E+14 0.00 5.548E+04 / ch2[s]+ch3 = c2h4+h 2.000E+13 0.00 0.000E+00 rev / 5.806E+17 -0.70 7.078E+04 / c2h2+h(+m) = c2h3(+m) 5.600E+12 0.00 2.400E+03 ! rev / 1.680E+14 -0.36 4.233E+04 / low / 3.8000E+40 -7.27 7.2200E+03 / troe/0.751 9.8500E+01 1.3020E+03 4.1670E+03 / h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h3+o2 = c2h2+ho2 1.340E+06 1.61 -3.840E+02 rev / 9.357E+04 1.90 8.557E+03 / c2h3+o2 = ch2o+hco 4.570E+16 -1.39 1.013E+03 rev / 4.455E+16 -1.39 8.757E+04 / c2h3+o2 = ch2cho+o 3.030E+11 -0.29 1.000E+01 rev / 8.483E+10 0.01 2.499E+03 / ch3+c2h3 = ch4+c2h2 3.920E+11 0.00 0.000E+00 rev / 2.962E+13 0.00 6.605E+04 / c2h3+h = c2h2+h2 3.000E+13 0.00 0.000E+00 rev / 3.993E+11 0.64 6.363E+04 / c2h3+oh = c2h2+h2o 5.000E+12 0.00 0.000E+00 rev / 7.081E+11 0.53 7.852E+04 / c2h+h(+m) = c2h2(+m) 1.000E+17 0.00 0.000E+00 ! rev / 2.711E+23 -1.44 1.340E+05 / low / 3.7500E+33 -4.80 1.9000E+03 / troe/0.646 1.3200E+02 1.3150E+03 5.5660E+03 / h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ c2h6/3.0/ ar/0.7/ c2h2+o2 = hcco+oh 2.000E+08 1.50 3.010E+04 rev / 4.646E+04 1.69 2.543E+04 / o+c2h2 = c2h+oh 4.600E+19 -1.40 2.895E+04 rev / 3.557E+12 0.30 -2.872E+03 / c2h2+o = ch2+co 6.940E+06 2.00 1.900E+03 rev / 3.452E+04 2.43 5.128E+04 / c2h2+o = hcco+h 1.350E+07 2.00 1.900E+03 rev / 1.096E+06 1.79 1.396E+04 / c2h2+oh = c2h+h2o 3.370E+07 2.00 1.400E+04 rev / 5.282E+01 3.61 -1.518E+03 / c2h2+oh = ch2co+h 3.236E+13 0.00 1.200E+04 rev / 3.335E+17 -0.82 3.457E+04 / c2h2+oh = ch3+co 4.830E-04 4.00 -2.000E+03 rev / 4.925E-03 3.81 5.543E+04 / oh+c2h2 = h+hccoh 5.040E+05 2.30 1.350E+04 rev / 5.585E+08 1.76 4.962E+03 / h+hccoh = h+ch2co 1.000E+13 0.00 0.000E+00 rev / 9.299E+13 -0.29 3.111E+04 / c2h5oh(+m) = ch2oh+ch3(+m) 5.710E+23 -1.68 9.441E+04 ! rev / 1.307E+17 -0.49 9.163E+03 / low / 3.110E+85 -18.84 1.1310E+05 / troe/ 0.5 550. 825. 6100./ h2/2.0/ h2o/5.0/ co/2.0/ co2/3.0/ c2h5oh(+m) = c2h5+oh(+m) 2.400E+23 -1.62 9.954E+04 ! rev / 1.928E+17 -0.69 5.503E+03 / low / 5.110E+85 -18.80 1.1877E+05 / troe/ 0.5 650. 800. 1.0E+15/ h2/2.0/ h2o/5.0/ co/2.0/ co2/3.0/ c2h5oh(+m) = c2h4+h2o(+m) 2.790E+13 0.09 6.614E+04 ! rev / 2.085E+08 1.17 5.489E+04 / low / 2.570E+83 -18.85 8.6453E+04 / troe/ 0.7 350. 800. 3800./ h2o/5.0/ c2h5oh(+m) = ch3cho+h2(+m) 7.240E+11 0.10 9.101E+04 ! rev / 2.342E+08 0.77 7.357E+04 / low / 4.460E+87 -19.42 1.1559E+05 / troe/ 0.9 900. 1100. 3500./ h2o/5.0/ c2h5oh+o2 = pc2h4oh+ho2 2.000E+13 0.00 5.280E+04 rev / 2.192E+10 0.28 4.430E+02 / c2h5oh+o2 = sc2h4oh+ho2 1.500E+13 0.00 5.015E+04 rev / 1.946E+11 0.09 4.879E+03 / c2h5oh+oh = pc2h4oh+h2o 1.740E+11 0.27 6.000E+02 rev / 3.869E+08 0.79 1.783E+04 / c2h5oh+oh = sc2h4oh+h2o 4.640E+11 0.15 0.000E+00 rev / 1.221E+10 0.48 2.431E+04 / c2h5oh+oh = c2h5o+h2o 7.460E+11 0.30 1.634E+03 rev / 4.135E+11 0.41 1.631E+04 / c2h5oh+h = pc2h4oh+h2 1.230E+07 1.80 5.098E+03 rev / 2.570E+03 2.43 7.432E+03 / c2h5oh+h = sc2h4oh+h2 2.580E+07 1.65 2.827E+03 rev / 6.380E+04 2.09 1.225E+04 / c2h5oh+h = c2h5o+h2 1.500E+07 1.60 3.038E+03 rev / 7.814E+05 1.81 2.820E+03 / c2h5oh+ho2 = pc2h4oh+h2o2 1.230E+04 2.55 1.575E+04 rev / 1.488E+03 2.48 2.083E+03 / c2h5oh+ho2 = sc2h4oh+h2o2 8.200E+03 2.55 1.075E+04 rev / 1.174E+04 2.29 4.169E+03 / c2h5oh+ho2 = c2h5o+h2o2 2.500E+12 0.00 2.400E+04 rev / 7.538E+13 -0.48 7.781E+03 / c2h5oh+o = pc2h4oh+oh 9.410E+07 1.70 5.459E+03 rev / 1.032E+04 2.31 6.381E+03 / c2h5oh+o = sc2h4oh+oh 1.880E+07 1.85 1.824E+03 rev / 2.440E+04 2.27 9.832E+03 / c2h5oh+o = c2h5o+oh 1.580E+07 2.00 4.448E+03 rev / 4.320E+05 2.19 2.818E+03 / c2h5oh+ch3 = pc2h4oh+ch4 1.330E+02 3.18 9.362E+03 rev / 1.578E+02 3.17 1.412E+04 / c2h5oh+ch3 = sc2h4oh+ch4 4.440E+02 2.90 7.690E+03 rev / 6.234E+03 2.70 1.953E+04 / c2h5oh+ch3 = c2h5o+ch4 1.340E+02 2.92 7.452E+03 rev / 3.963E+04 2.50 9.654E+03 / c2h5oh+c2h5 = pc2h4oh+c2h6 5.000E+10 0.00 1.340E+04 rev / 6.995E+10 0.00 2.699E+04 / c2h5oh+c2h5 = sc2h4oh+c2h6 5.000E+10 0.00 1.040E+04 rev / 6.995E+10 0.00 2.399E+00 / pc2h4oh = c2h4+oh 4.149E+23 -3.58 2.986E+04 rev / 4.170E+20 -2.84 1.240E+03 / sc2h4oh+m = ch3cho+h+m 1.000E+14 0.00 2.500E+04 rev / 3.912E+12 0.42 -2.000E+03 / o2c2h4oh = pc2h4oh+o2 3.900E+16 -1.00 3.000E+04 rev / 1.200E+11 0.00 -1.100E+03 / o2c2h4oh = oh+ch2o+ch2o 3.125E+09 0.00 1.890E+04 rev / 0.000E+00 0.00 0.000E+00 / sc2h4oh+o2 = ch3cho+ho2 3.810E+06 2.00 1.641E+03 rev / 3.122E+05 2.35 2.351E+04 / ch3coch3 = ch3co+ch3 1.219E+23 -1.99 8.395E+04 rev / 1.000E+13 0.00 0.000E+00 / ch3coch3+oh = ch3coch2+h2o 3.380E+07 1.74 8.300E+02 rev / 8.604E+01 3.14 2.106E+04 / ch3coch3+h = ch3coch2+h2 2.300E+05 2.72 6.260E+03 rev / 5.502E-02 4.22 1.160E+04 / ch3coch3+o = ch3coch2+oh 5.130E+11 0.21 4.890E+03 rev / 6.442E+04 1.69 8.814E+03 / ch3coch3+ch3 = ch3coch2+ch4 3.960E+11 0.00 9.784E+03 rev / 5.378E+08 0.86 1.754E+04 / ch3coch3+ch3o = ch3coch2+ch3oh 4.340E+11 0.00 6.460E+03 rev / 1.088E+07 0.89 1.201E+04 / ch3coch3+o2 = ch3coch2+ho2 6.030E+13 0.00 4.850E+04 rev / 7.568E+07 1.15 -8.530E+02 / ch3coch3+ho2 = ch3coch2+h2o2 1.700E+13 0.00 2.046E+04 rev / 2.354E+09 0.81 9.795E+03 / ch3coch2 = ch2co+ch3 1.000E+14 0.00 3.100E+04 rev / 1.000E+11 0.00 6.000E+03 / c2h3cho = c2h3+hco 4.457E+17 -0.43 9.438E+04 rev / 1.810E+13 0.00 0.000E+00 / c2h3cho+h = c2h3co+h2 1.340E+13 0.00 3.300E+03 rev / 3.309E+10 0.61 2.268E+04 / c2h3cho+o = c2h3co+oh 5.940E+12 0.00 1.868E+03 rev / 7.700E+09 0.59 1.984E+04 / c2h3cho+oh = c2h3co+h2o 9.240E+06 1.50 -9.620E+02 rev / 2.428E+05 2.01 3.331E+04 / c2h3cho+o2 = c2h3co+ho2 1.005E+13 0.00 4.070E+04 rev / 1.302E+11 0.27 5.391E+03 / c2h3cho+ho2 = c2h3co+h2o2 3.010E+12 0.00 1.193E+04 rev / 4.303E+12 -0.08 1.530E+04 / c2h3cho+ch3 = c2h3co+ch4 2.608E+06 1.78 5.911E+03 rev / 3.656E+07 1.76 2.771E+04 / c2h3cho+c2h3 = c2h3co+c2h4 1.740E+12 0.00 8.440E+03 rev / 1.000E+13 0.00 2.800E+04 / c2h3cho+ch3o = c2h3co+ch3oh 1.000E+12 0.00 3.300E+03 rev / 2.587E+11 0.00 2.289E+04 / c2h3co = c2h3+co 3.043E+14 -0.46 3.051E+04 rev / 1.510E+11 0.00 4.810E+03 / c2h5cho = c2h5+hco 9.850E+18 -0.73 8.171E+04 rev / 1.810E+13 0.00 0.000E+00 / c2h5cho+h = c2h5co+h2 4.000E+13 0.00 4.200E+03 rev / 2.694E+10 0.64 1.865E+04 / c2h5cho+o = c2h5co+oh 5.000E+12 0.00 1.790E+03 rev / 1.768E+09 0.62 1.482E+04 / c2h5cho+oh = c2h5co+h2o 2.690E+10 0.76 -3.400E+02 rev / 1.928E+08 1.29 2.900E+04 / c2h5cho+ch3 = c2h5co+ch4 2.608E+06 1.78 5.911E+03 rev / 9.972E+06 1.78 2.278E+04 / c2h5cho+ho2 = c2h5co+h2o2 2.800E+12 0.00 1.360E+04 rev / 1.092E+12 -0.06 1.205E+04 / c2h5cho+ch3o = c2h5co+ch3oh 1.000E+12 0.00 3.300E+03 rev / 7.056E+10 0.02 1.796E+04 / c2h5cho+c2h5 = c2h5co+c2h6 1.000E+12 0.00 8.000E+03 rev / 5.984E+14 -0.57 2.070E+04 / c2h5cho+c2h5o = c2h5co+c2h5oh 6.026E+11 0.00 3.300E+03 rev / 3.020E+11 0.00 1.816E+04 / c2h5cho+o2 = c2h5co+ho2 1.005E+13 0.00 4.070E+04 rev / 3.551E+10 0.29 4.570E+02 / c2h5cho+c2h3 = c2h5co+c2h4 1.700E+12 0.00 8.440E+03 rev / 3.661E+09 0.83 2.418E+04 / c2h5co = c2h5+co 1.834E+15 -0.73 1.291E+04 rev / 1.510E+11 0.00 4.810E+03 / ch3och3 = ch3+ch3o 1.900E+68 -15.27 1.089E+05 rev / 4.585E+66 -15.59 2.990E+04 / ch3och3+oh = ch3och2+h2o 6.324E+06 2.00 -6.517E+02 rev / 7.877E+04 2.24 2.121E+04 / ch3och3+h = ch3och2+h2 7.721E+06 2.09 3.384E+03 rev / 9.038E+03 2.43 1.036E+04 / ch3och3+o = ch3och2+oh 1.855E-03 5.29 -1.090E+02 rev / 1.140E-06 5.61 5.451E+03 / ch3och3+ho2 = ch3och2+h2o2 1.680E+13 0.00 1.769E+04 rev / 1.138E+13 -0.35 8.657E+03 / ch3och3+ch3 = ch3och2+ch4 1.445E-06 5.73 5.699E+03 rev / 9.603E-06 5.43 1.509E+04 / ch3och3+o2 = ch3och2+ho2 4.100E+13 0.00 4.491E+04 rev / 2.518E+11 -0.01 -2.806E+03 / ch3och3+ch3o = ch3och2+ch3oh 6.020E+11 0.00 4.074E+03 rev / 7.383E+10 -0.27 1.026E+04 / ch3och3+o2cho = ch3och2+ho2cho 4.425E+04 2.60 1.391E+04 rev / 1.651E-05 4.61 1.172E+03 / ch3och3+ocho = ch3och2+hocho 1.000E+13 0.00 1.769E+04 rev / 4.884E+12 -0.26 2.508E+04 / ch3och2 = ch2o+ch3 1.600E+13 0.00 2.550E+04 rev / 2.002E+12 0.00 2.400E+04 / ch3och2+ch3o = ch3och3+ch2o 2.410E+13 0.00 0.000E+00 rev / 1.250E+14 0.32 7.854E+04 / ch3och2+ch2o = ch3och3+hco 5.490E+03 2.80 5.862E+03 rev / 1.723E+03 3.10 1.162E+04 / ch3och2+ch3cho = ch3och3+ch3co 1.260E+12 0.00 8.499E+03 rev / 7.746E+11 0.28 1.698E+04 / ch3ocho = ch3+ocho 3.214E+17 -0.53 7.997E+04 rev / 1.000E+13 0.00 0.000E+00 / ch3ocho = ch2ocho+h 8.241E+19 -1.15 1.025E+05 rev / 1.000E+14 0.00 0.000E+00 / ch3ocho = ch3oco+h 1.325E+19 -1.00 1.001E+05 rev / 1.000E+14 0.00 0.000E+00 / ch3ocho = ch3o+hco 5.374E+16 -0.01 9.709E+04 rev / 3.000E+13 0.00 0.000E+00 / ch3ocho = ch3oh+co 1.000E+14 0.00 6.250E+04 rev / 1.765E+11 0.03 5.368E+04 / ch3ocho+o2 = ch3oco+ho2 1.000E+13 0.00 4.970E+04 rev / 2.777E+10 0.32 4.210E+02 / ch3ocho+oh = ch3oco+h2o 2.340E+07 1.61 -3.500E+01 rev / 1.318E+05 2.17 2.027E+04 / ch3ocho+ho2 = ch3oco+h2o2 1.220E+12 0.00 1.700E+04 rev / 3.738E+11 -0.03 6.409E+03 / ch3ocho+o = ch3oco+oh 2.350E+05 2.50 2.230E+03 rev / 6.528E+01 3.15 6.228E+03 / ch3ocho+h = ch3oco+h2 4.550E+06 2.00 5.000E+03 rev / 2.408E+03 2.67 1.041E+04 / ch3ocho+ch3 = ch3oco+ch4 7.550E-01 3.46 5.481E+03 rev / 2.269E+00 3.49 1.331E+04 / ch3ocho+ch3o = ch3oco+ch3oh 5.480E+11 0.00 5.000E+03 rev / 3.039E+10 0.06 1.062E+04 / ch3ocho+hco = ch3oco+ch2o 5.400E+06 1.90 1.701E+04 rev / 7.779E+06 1.93 9.688E+03 / ch3oco = ch3+co2 1.319E+09 1.08 1.125E+04 rev / 4.760E+07 1.54 3.470E+04 / ch3oco = ch3o+co 2.114E+08 1.58 1.934E+04 rev / 1.550E+06 2.02 5.730E+03 / ch3ocho+o2 = ch2ocho+ho2 2.050E+13 0.00 4.491E+04 rev / 1.397E+10 0.41 -2.479E+03 / ch3ocho+h = ch2ocho+h2 4.150E+07 1.77 4.330E+03 rev / 5.390E+03 2.53 1.163E+04 / ch3ocho+oh = ch2ocho+h2o 1.440E+06 2.00 -8.400E+02 rev / 1.990E+03 2.65 2.135E+04 / ch3ocho+o = ch2ocho+oh 6.780E+05 2.32 2.620E+03 rev / 4.622E+01 3.06 8.508E+03 / ch3ocho+ch3 = ch2ocho+ch4 3.190E+01 3.17 7.172E+03 rev / 2.352E+01 3.29 1.689E+04 / ch3ocho+ho2 = ch2ocho+h2o2 6.480E+12 0.00 1.440E+04 rev / 4.872E+11 0.07 5.699E+03 / ch3ocho+ch3o = ch2ocho+ch3oh 2.170E+11 0.00 6.458E+03 rev / 2.953E+09 0.15 1.397E+04 / ch3ocho+hco = ch2ocho+ch2o 9.630E+03 2.90 1.311E+04 rev / 3.404E+03 3.02 7.678E+03 / ch2ocho = ch2o+hco 4.661E+12 0.12 2.744E+04 rev / 1.500E+11 0.00 1.190E+04 / ch3+c2h5(+m) = c3h8(+m) 1.880E+13 0.00 0.000E+00 ! rev / 2.801E+18 -0.44 8.666E+04 / low / 2.7100E+74 -16.82 1.3065E+04 / troe/0.1527 2.9100E+02 2.7420E+03 7.7480E+03 / h2/2/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2/ c2h6/3/ ar/0.7/ c3h8 = nc3h7+h 3.719E+17 -0.36 1.012E+05 rev / 1.000E+14 0.00 0.000E+00 / c3h8 = ic3h7+h 2.346E+18 -0.67 9.867E+04 rev / 1.000E+14 0.00 0.000E+00 / c3h8+o2 = ic3h7+ho2 2.000E+13 0.00 4.964E+04 rev / 1.786E+09 0.60 -1.590E+02 / c3h8+o2 = nc3h7+ho2 6.000E+13 0.00 5.229E+04 rev / 3.379E+10 0.28 -5.900E+01 / h+c3h8 = h2+ic3h7 1.300E+06 2.40 4.471E+03 rev / 2.212E+01 3.35 9.361E+03 / h+c3h8 = h2+nc3h7 1.330E+06 2.54 6.760E+03 rev / 1.428E+02 3.17 9.100E+03 / c3h8+o = ic3h7+oh 5.490E+05 2.50 3.140E+03 rev / 4.904E+00 3.43 6.618E+03 / c3h8+o = nc3h7+oh 3.710E+06 2.40 5.505E+03 rev / 2.091E+02 3.01 6.433E+03 / c3h8+oh = nc3h7+h2o 1.054E+10 0.97 1.586E+03 rev / 1.204E+07 1.50 1.882E+04 / c3h8+oh = ic3h7+h2o 4.670E+07 1.61 -3.500E+01 rev / 8.457E+03 2.45 1.975E+04 / c3h8+ho2 = ic3h7+h2o2 5.600E+12 0.00 1.770E+04 rev / 4.160E+11 0.00 7.426E+03 / c3h8+ho2 = nc3h7+h2o2 1.680E+13 0.00 2.043E+04 rev / 2.330E+12 0.00 9.826E+03 / ch3+c3h8 = ch4+ic3h7 6.400E+04 2.17 7.520E+03 rev / 6.184E+03 2.48 1.483E+04 / ch3+c3h8 = ch4+nc3h7 9.040E-01 3.65 7.154E+03 rev / 5.510E-01 3.65 1.191E+04 / ic3h7+c3h8 = nc3h7+c3h8 3.000E+10 0.00 1.290E+04 rev / 3.000E+10 0.00 1.290E+04 / c2h3+c3h8 = c2h4+ic3h7 1.000E+11 0.00 1.040E+04 rev / 1.310E+11 0.00 1.780E+04 / c2h3+c3h8 = c2h4+nc3h7 1.000E+11 0.00 1.040E+04 rev / 1.310E+11 0.00 1.780E+04 / c2h5+c3h8 = c2h6+ic3h7 1.000E+11 0.00 1.040E+04 rev / 3.630E+10 0.00 9.934E+03 / c2h5+c3h8 = c2h6+nc3h7 1.000E+11 0.00 1.040E+04 rev / 3.630E+10 0.00 9.934E+03 / c3h8+c3h5-a = nc3h7+c3h6 7.940E+11 0.00 2.050E+04 rev / 5.372E+16 -1.33 1.340E+04 / c3h8+c3h5-a = ic3h7+c3h6 7.940E+11 0.00 1.620E+04 rev / 5.372E+16 -1.33 9.095E+03 / c3h8+ch3o = nc3h7+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.220E+10 0.00 9.182E+03 / c3h8+ch3o = ic3h7+ch3oh 3.000E+11 0.00 7.000E+03 rev / 1.220E+10 0.00 9.182E+03 / c3h8+o2cho = nc3h7+ho2cho 5.520E+04 2.55 1.648E+04 rev / 1.187E-08 5.54 -1.920E+03 / c3h8+o2cho = ic3h7+ho2cho 1.475E+04 2.60 1.391E+04 rev / 7.838E-06 4.65 -3.000E+01 / ic3h7 = h+c3h6 1.730E+50 -10.98 5.427E+04 rev / 2.090E+46 -9.90 1.669E+04 / ic3h7+h = c2h5+ch3 2.000E+13 0.00 0.000E+00 rev / 3.149E+12 -0.24 1.201E+04 / ic3h7+o2 = c3h6+ho2 4.500E-19 0.00 5.020E+03 rev / 2.000E-19 0.00 1.750E+04 / ic3h7+oh = c3h6+h2o 2.410E+13 0.00 0.000E+00 rev / 2.985E+12 0.57 8.382E+04 / ic3h7+o = ch3coch3+h 4.818E+13 0.00 0.000E+00 rev / 1.293E+16 -0.19 7.938E+04 / ic3h7+o = ch3cho+ch3 4.818E+13 0.00 0.000E+00 rev / 1.279E+11 0.80 8.648E+04 / nc3h7 = ch3+c2h4 9.970E+40 -8.60 4.143E+04 rev / 1.630E+39 -8.36 2.018E+04 / nc3h7 = h+c3h6 8.780E+39 -8.10 4.658E+04 rev / 2.070E+37 -7.39 1.203E+04 / nc3h7+o2 = c3h6+ho2 3.000E-19 0.00 3.000E+03 rev / 2.000E-19 0.00 1.750E+04 / c2h5cho+nc3h7 = c2h5co+c3h8 1.700E+12 0.00 8.440E+03 rev / 1.900E+14 0.00 1.879E+04 / c2h5cho+ic3h7 = c2h5co+c3h8 1.700E+12 0.00 8.440E+03 rev / 1.900E+14 0.00 1.879E+04 / c2h5cho+c3h5-a = c2h5co+c3h6 1.700E+12 0.00 8.440E+03 rev / 1.000E+13 0.00 2.800E+04 / c3h6 = c2h3+ch3 2.730E+62 -13.28 1.232E+05 rev / 4.712E+59 -13.19 2.954E+04 / c3h6 = c3h5-a+h 2.010E+61 -13.26 1.185E+05 rev / 1.062E+59 -12.89 3.002E+04 / c3h6 = c3h5-s+h 7.710E+69 -16.09 1.400E+05 rev / 2.644E+65 -15.24 2.810E+04 / c3h6 = c3h5-t+h 5.620E+71 -16.58 1.393E+05 rev / 4.415E+66 -15.53 2.949E+04 / c3h6+o = c2h5+hco 1.580E+07 1.76 -1.216E+03 rev / 3.704E+03 2.31 2.522E+04 / c3h6+o = ch2co+ch3+h 2.500E+07 1.76 7.600E+01 rev / 0.000E+00 0.00 0.000E+00 / c3h6+o = ch3chco+h+h 2.500E+07 1.76 7.600E+01 rev / 0.000E+00 0.00 0.000E+00 / c3h6+o = c3h5-a+oh 5.240E+11 0.70 5.884E+03 rev / 5.803E+08 1.33 1.956E+04 / c3h6+o = c3h5-s+oh 1.200E+11 0.70 8.959E+03 rev / 8.626E+05 1.81 -7.970E+02 / c3h6+o = c3h5-t+oh 6.030E+10 0.70 7.632E+03 rev / 9.929E+04 2.00 -1.400E+01 / c3h6+oh = c3h5-a+h2o 3.120E+06 2.00 -2.980E+02 rev / 7.004E+04 2.54 2.968E+04 / c3h6+oh = c3h5-s+h2o 2.110E+06 2.00 2.778E+03 rev / 3.075E+02 3.02 9.326E+03 / c3h6+oh = c3h5-t+h2o 1.110E+06 2.00 1.451E+03 rev / 3.705E+01 3.22 1.011E+04 / c3h6+ho2 = c3h5-a+h2o2 1.500E+11 0.00 1.419E+04 rev / 5.867E+05 1.33 9.759E+03 / c3h6+ho2 = c3h5-s+h2o2 7.500E+09 0.00 1.257E+04 rev / 2.308E+04 1.27 -1.342E+04 / c3h6+ho2 = c3h5-t+h2o2 3.000E+09 0.00 9.930E+03 rev / 9.234E+03 1.27 -1.406E+04 / c3h6+h = c3h5-a+h2 1.730E+05 2.50 2.492E+03 rev / 3.650E+02 3.15 1.758E+04 / c3h6+h = c3h5-s+h2 8.040E+05 2.50 1.228E+04 rev / 1.101E+01 3.63 3.936E+03 / c3h6+h = c3h5-t+h2 4.050E+05 2.50 9.794E+03 rev / 1.270E+00 3.82 3.560E+03 / c3h6+h = c2h4+ch3 4.830E+34 -5.81 1.850E+04 rev / 1.064E+32 -5.26 2.968E+04 / c3h6+o2 = c3h5-a+ho2 4.000E+12 0.00 3.990E+04 rev / 4.428E+10 0.30 2.970E+02 / c3h6+o2 = c3h5-s+ho2 2.000E+12 0.00 6.290E+04 rev / 1.437E+08 0.78 -1.310E+02 / c3h6+o2 = c3h5-t+ho2 1.400E+12 0.00 6.070E+04 rev / 2.304E+07 0.98 -2.210E+02 / c3h6+ch3 = c3h5-a+ch4 2.210E+00 3.50 5.675E+03 rev / 2.647E+01 3.51 2.318E+04 / c3h6+ch3 = c3h5-s+ch4 1.348E+00 3.50 1.285E+04 rev / 1.048E-01 3.99 6.925E+03 / c3h6+ch3 = c3h5-t+ch4 8.400E-01 3.50 1.166E+04 rev / 1.496E-02 4.19 7.842E+03 / c3h6+c2h5 = c3h5-a+c2h6 1.000E+11 0.00 9.800E+03 rev / 5.369E+05 1.33 1.644E+04 / c3h6oh = c3h6+oh 4.499E+13 -0.17 2.709E+04 rev / 9.930E+11 0.00 -9.600E+02 / hoc3h6o2 = c3h6oh+o2 2.873E+19 -1.90 3.429E+04 rev / 1.200E+11 0.00 -1.100E+03 / hoc3h6o2 = ch3cho+ch2o+oh 1.250E+10 0.00 1.890E+04 rev / 0.000E+00 0.00 0.000E+00 / c3h5-a = c2h2+ch3 2.397E+48 -9.90 8.208E+04 rev / 2.610E+46 -9.82 3.695E+04 / c3h5-a = c3h4-a+h 3.066E+13 0.21 6.128E+04 rev / 2.400E+11 0.69 3.007E+03 / c3h5-a+ho2 = c3h5o+oh 7.000E+12 0.00 -1.000E+03 rev / 3.197E+12 0.06 1.144E+04 / c3h5-a+h = c3h4-a+h2 1.810E+13 0.00 0.000E+00 rev / 5.657E+10 0.76 4.529E+04 / c3h5-a+ch3 = c3h4-a+ch4 1.000E+11 0.00 0.000E+00 rev / 4.921E+12 0.05 4.778E+04 / c3h5-a+c2h5 = c2h6+c3h4-a 4.000E+11 0.00 0.000E+00 rev / 1.802E+12 0.05 4.033E+04 / c3h5-a+c2h5 = c2h4+c3h6 4.000E+11 0.00 0.000E+00 rev / 6.937E+16 -1.33 5.280E+04 / c3h5-a+c2h3 = c2h4+c3h4-a 1.000E+12 0.00 0.000E+00 rev / 1.624E+13 0.05 4.819E+04 / c3h4-a+c3h6 = c3h5-a+c3h5-a 8.391E+17 -1.29 3.369E+04 rev / 1.000E+12 0.00 0.000E+00 / c3h5-a+o2 = c3h4-a+ho2 2.180E+21 -2.85 3.076E+04 rev / 3.575E+19 -2.44 2.136E+04 / c3h5-a+o2 = ch2cho+ch2o 7.140E+15 -1.21 2.105E+04 rev / 4.944E+16 -1.40 8.862E+04 / c3h5-a+o2 = c2h3cho+oh 2.470E+13 -0.44 2.302E+04 rev / 3.962E+13 -0.61 7.492E+04 / c3h5-a+o2 = c2h2+ch2o+oh 9.720E+29 -5.71 2.145E+04 rev / 0.000E+00 0.00 0.000E+00 / c3h5-s = c2h2+ch3 9.598E+39 -8.17 4.203E+04 rev / 1.610E+40 -8.58 2.033E+04 / c3h5-s = c3h4-p+h 4.187E+15 -0.79 3.748E+04 rev / 5.800E+12 0.00 3.100E+03 / c3h5-s+o2 = ch3cho+hco 4.335E+12 0.00 0.000E+00 rev / 1.611E+17 -1.27 9.653E+04 / c3h5-s+h = c3h4-a+h2 3.333E+12 0.00 0.000E+00 rev / 7.977E+12 0.11 6.886E+04 / c3h5-s+ch3 = c3h4-a+ch4 1.000E+11 0.00 0.000E+00 rev / 6.253E+12 0.11 6.934E+04 / c3h5-t = c2h2+ch3 2.163E+40 -8.31 4.511E+04 rev / 1.610E+40 -8.58 2.033E+04 / c3h5-t = c3h4-a+h 3.508E+14 -0.44 4.089E+04 rev / 8.500E+12 0.00 2.000E+03 / c3h5-t = c3h4-p+h 1.075E+15 -0.60 3.849E+04 rev / 6.500E+12 0.00 2.000E+03 / c3h5-t+o2 = c3h4-a+ho2 1.890E+30 -5.59 1.554E+04 rev / 2.085E+31 -5.86 2.746E+04 / c3h5-t+o2 = ch3coch2+o 3.810E+17 -1.36 5.580E+03 rev / 2.000E+11 0.00 1.750E+04 / c3h5-t+o2 = ch2o+ch3co 3.710E+25 -3.96 7.043E+03 rev / 1.872E+27 -4.43 1.012E+05 / c3h5-t+h = c3h4-p+h2 3.333E+12 0.00 0.000E+00 rev / 2.138E+16 -0.88 7.105E+04 / c3h5-t+ch3 = c3h4-p+ch4 1.000E+11 0.00 0.000E+00 rev / 1.676E+16 -0.88 7.153E+04 / c3h4-a+m = c3h3+h+m 1.143E+17 0.00 7.000E+04 rev / 1.798E+15 -0.38 1.061E+04 / c3h4-a = c3h4-p 1.202E+15 0.00 9.240E+04 rev / 3.222E+18 -0.99 9.659E+04 / c3h4-a+o2 = c3h3+ho2 4.000E+13 0.00 3.916E+04 rev / 1.562E+11 0.26 8.910E+02 / c3h4-a+ho2 = ch2co+ch2+oh 4.000E+12 0.00 1.900E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-a+oh = ch2co+ch3 3.120E+12 0.00 -3.970E+02 rev / 1.806E+17 -1.38 3.607E+04 / c3h4-a+oh = c3h3+h2o 1.000E+07 2.00 1.000E+03 rev / 7.919E+04 2.50 3.231E+04 / c3h4-a+o = c2h4+co 7.800E+12 0.00 1.600E+03 rev / 2.188E+12 0.22 1.235E+05 / c3h4-a+o = c2h2+ch2o 3.000E-03 4.61 -4.243E+03 rev / 2.320E+02 3.23 8.119E+04 / c3h4-a+h = c3h3+h2 2.000E+07 2.00 5.000E+03 rev / 1.489E+04 2.61 2.142E+04 / c3h4-a+ch3 = c3h3+ch4 3.670E-02 4.01 6.830E+03 rev / 1.551E-01 3.98 2.567E+04 / c3h4-a+c3h5-a = c3h3+c3h6 2.000E+11 0.00 7.700E+03 rev / 2.644E+19 -2.71 4.214E+04 / c3h4-a+c2h = c3h3+c2h2 1.000E+13 0.00 0.000E+00 rev / 1.420E+16 -1.38 5.382E+04 / c3h4-p+m = c3h3+h+m 1.143E+17 0.00 7.000E+04 rev / 6.708E+11 0.61 6.420E+03 / c3h4-p = c2h+ch3 4.200E+16 0.00 1.000E+05 rev / 1.018E+12 0.61 -1.600E+03 / c3h4-p+o2 = hcco+oh+ch2 1.000E+07 1.50 3.010E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-p+o2 = c3h3+ho2 2.000E+13 0.00 4.160E+04 rev / 3.128E+11 0.10 9.310E+02 / c3h4-p+ho2 = c2h4+co+oh 3.000E+12 0.00 1.900E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-p+oh = c3h3+h2o 1.000E+07 2.00 1.000E+03 rev / 3.172E+05 2.34 2.991E+04 / c3h4-p+oh = ch2co+ch3 5.000E-04 4.50 -1.000E+03 rev / 1.079E-02 4.11 3.128E+04 / c3h4-p+o = ch2co+ch2 3.200E-18 0.00 2.010E+03 rev / 6.127E-18 -0.39 2.749E+04 / c3h4-p+o = c2h3+hco 3.200E+12 0.00 2.010E+03 rev / 2.548E+12 -0.39 3.235E+04 / c3h4-p+o = c2h4+co 3.200E-18 0.00 2.010E+03 rev / 1.440E-16 -0.39 1.232E+05 / c3h4-p+o = hcco+ch3 9.600E+08 1.00 0.000E+00 rev / 4.342E+08 0.23 2.280E+04 / c3h4-p+o = hcco+ch2+h 3.200E-19 0.00 2.010E+03 rev / 1.000E-30 0.00 0.000E+00 / c3h4-p+o = c3h3+oh 7.650E+08 1.50 8.600E+03 rev / 2.177E+08 1.31 2.247E+04 / c3h4-p+h = c3h3+h2 2.000E+07 2.00 5.000E+03 rev / 5.963E+04 2.45 1.902E+04 / c3h4-p+ch3 = c3h3+ch4 1.500E+00 3.50 5.600E+03 rev / 2.539E+01 3.31 2.204E+04 / c3h4-p+c2h = c3h3+c2h2 1.000E+12 0.00 0.000E+00 rev / 5.297E+11 -0.39 4.963E+04 / c3h4-p+c2h3 = c3h3+c2h4 1.000E+12 0.00 7.700E+03 rev / 9.541E+11 -0.39 5.245E+04 / c3h4-p+c3h5-a = c3h3+c3h6 1.000E+12 0.00 7.700E+03 rev / 4.931E+16 -1.73 3.795E+04 / c3h3+o = ch2o+c2h 1.000E+13 0.00 0.000E+00 rev / 5.446E+14 0.00 3.161E+04 / c3h3+oh = c3h2+h2o 1.000E+13 0.00 0.000E+00 rev / 1.343E+15 0.00 1.568E+04 / c3h3+o2 = ch2co+hco 3.010E+10 0.00 2.870E+03 rev / 4.881E+11 0.00 5.947E+04 / c3h3+ch3 = c2h5+c2h 4.564E+17 -1.10 4.873E+04 rev / 1.810E+13 0.00 0.000E+00 / c3h2+o2 = hco+hcco 5.000E+13 0.00 0.000E+00 rev / 3.245E+17 -1.39 7.381E+04 / c3h4-a+ho2 = c2h4+co+oh 1.000E+12 0.00 1.400E+04 rev / 1.000E+00 0.00 0.000E+00 / c3h4-a+ho2 = c3h3+h2o2 3.000E+13 0.00 1.400E+04 rev / 1.551E+16 -1.38 4.400E+04 / c2h2+ch3 = c3h4-p+h 5.572E+14 -0.56 1.474E+04 rev / 1.000E+14 0.00 4.000E+03 / c2h2+ch3 = c3h4-a+h 6.740E+19 -2.08 3.159E+04 rev / 4.846E+19 -1.67 1.845E+04 / c3h3+h = c3h2+h2 5.000E+13 0.00 0.000E+00 rev / 1.773E+08 1.01 2.660E+03 / c3h2+oh = c2h2+hco 5.000E+13 0.00 0.000E+00 rev / 1.397E+21 -1.57 7.848E+04 / c3h2+o2 = hcco+co+h 5.000E+13 0.00 0.000E+00 rev / 0.000E+00 0.00 0.000E+00 / ch3chco+oh = c2h5+co2 1.730E+12 0.00 -1.010E+03 rev / 0.000E+00 0.00 0.000E+00 / ch3chco+oh = sc2h4oh+co 2.000E+12 0.00 -1.010E+03 rev / 0.000E+00 0.00 0.000E+00 / ch3chco+h = c2h5+co 4.400E+12 0.00 1.459E+03 rev / 0.000E+00 0.00 0.000E+00 / ch3chco+o = ch3cho+co 3.200E+12 0.00 -4.370E+02 rev / 0.000E+00 0.00 0.000E+00 / nc3h7+ho2 = nc3h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.520E+15 -0.53 2.611E+04 / ic3h7+ho2 = ic3h7o+oh 7.000E+12 0.00 -1.000E+03 rev / 2.427E+17 -1.11 2.783E+04 / nc3h7o = c2h5+ch2o 1.185E+16 -0.87 1.707E+04 rev / 8.500E+10 0.00 9.200E+03 / nc3h7o = c2h5cho+h 1.392E+15 -0.50 2.329E+04 rev / 5.000E+12 0.00 6.300E+03 / ic3h7o = ch3+ch3cho 2.167E+17 -1.25 1.658E+04 rev / 8.500E+10 0.00 9.200E+03 / ic3h7o = ch3coch3+h 5.801E+11 0.39 1.884E+04 rev / 5.000E+12 0.00 6.300E+03 / ic3h7o+o2 = ch3coch3+ho2 9.090E+09 0.00 3.900E+02 rev / 1.000E+11 0.00 3.200E+04 / c3h5o = c2h3cho+h 1.000E+14 0.00 2.910E+04 rev / 1.676E+14 -0.16 1.969E+04 / c3h5o = c2h3+ch2o 2.028E+12 0.09 2.356E+04 rev / 1.500E+11 0.00 1.060E+04 / c3h5o+o2 = c2h3cho+ho2 1.000E+12 0.00 6.000E+03 rev / 1.288E+11 0.00 3.200E+04 / !****** PHOSPHORUS MECHANISM ************************** !****** Small oxides mechanism *** ! po2+oh+m = hopo2+m 3.200e+25 -2.28 2.850e+02 ! Twa*20 po2+oh+m = hopo2+m 1.600e+24 -2.28 2.850e+02 ! Twa h2o/16/ h2/2.5/ po3+h+m = hopo2+m 4.800e+24 -2.37 1.430e+03 ! (removed times 10) Twa h2o/16/ h2/2.5/ hopo+o+m = hopo2+m 1.200e+27 -2.99 2.040e+03 ! Twa h2o/16/ h2/2.5/ h2+po3 = hopo2+h 2.000e+12 0.00 0.000e+00 !par inverse ! hopo2+h = po[oh]2 5.000e+12 0.00 5.000e+03 ! The above reaction occurs by chem. act route at 1 atm and below. ! replace Ea with G2 value: ! po[oh]2 = po2+h2o 5.0e13 0.0 4.0e4 ! A-factor based on po[oh]2me mol. elim. Ea from BACG2 TST ! Chemically activated paths from Mackie et al: ! hopo+oh goes thru chemically activated path go to po2+h2o instead: ! hopo+oh = po[oh]2 1.000e+11 0.00 0.000e+00 !2/3rds of co+oh Baulch /3 hopo+oh = po2+h2o 3.72e+13 -0.219 3.20e+03 !Mackie, Bacskay,Haworth J.Phys.Chem.106:10825(2002) DUPLICATE ! Reaction po[oh]2+h=>: ! hopo2+h = h2o+po2 1.07e+13 0.176 1.18e+04 !Mackie, Bacskay,Haworth J.Phys.Chem.106:10825(2002) ! Chemaster results for hopo2+h => products, high pressure rate constants from BACMP4 ! chemaster inputfile hopo2_hhinp, 11/12/03 ! hopo2+h =>products ! (comment in rate at needed pressure, below) hopo2+h = po[oh]2 1.27e+32 -6.10 8702. ! 1.00e+00 atm, 300-2400 k, 20% err ! hopo2+h = po[oh]2 3.78e+29 -5.25 8135. ! 3.00e+00 atm, 300-2400 k, 23% err ! hopo2+h = po[oh]2 2.78e+26 -4.22 7329. ! 1.00e+01 atm, 300-2400 k, 24% err ! hopo2+h = po[oh]2 2.61e+23 -3.24 6477. ! 3.00e+01 atm, 300-2400 k, 22% err ! hopo2+h = po[oh]2 1.52e+20 -2.22 5508. ! 1.00e+02 atm, 300-2400 k, 18% err hopo2+h = po2+h2o 5.16e+19 -1.83 10726. ! 1.00e+00 atm, 300-2400 k, 6% err ! hopo2+h = po2+h2o 2.25e+18 -1.41 10971. ! 3.00e+00 atm, 300-2400 k, 11% err ! hopo2+h = po2+h2o 6.80e+15 -0.66 10823. ! 1.00e+01 atm, 300-2400 k, 18% err ! hopo2+h = po2+h2o 4.77e+12 0.27 10312. ! 3.00e+01 atm, 300-2400 k, 23% err ! hopo2+h = po2+h2o 3.79e+08 1.45 9424. ! 1.00e+02 atm, 300-2400 k, 26% err po[oh]2 = po2+h2o 1.45e+28 -4.97 44605. ! 1.00e+00 atm, 300-2400 k, 11% err ! po[oh]2 = po2+h2o 5.57e+25 -4.15 44070. ! 3.00e+00 atm, 300-2400 k, 12% err ! po[oh]2 = po2+h2o 1.20e+23 -3.27 43415. ! 1.00e+01 atm, 300-2400 k, 14% err ! po[oh]2 = po2+h2o 3.85e+20 -2.46 42738. ! 3.00e+01 atm, 300-2400 k, 14% err ! po[oh]2 = po2+h2o 9.10e+17 -1.62 41972. ! 1.00e+02 atm, 300-2400 k, 12% err ! New inhibition loop for hopo2 reacting with OH: hopo2+oh = po[oh]2o 1.0e19 -2.0 0.0 ! CFM estimate po[oh]2o + h = hopo2+h2o 2.0e13 0.0 0.0 ! CFM estimate ! This reaction below has different products that Mackie who gives hopo ! Do we keep this rxn? po[oh]2+h = hpo2+h2o 4.000e+19 -2.0 0.000e+00 !Glaude est. ! Is the rxn below chemically activated or an abstraction? po[oh]2+oh = hopo2+h2o 2.000e+13 0.00 0.000e+00 !Melius/Pitz est. (no Ea since O-H bond is weak) ! Tsang86 gives 2.4e13 for ch2oh+h=ch2o+oh ! ch2oh+h=ch2o+h2 of 6.0e12 ! This looks like an abstraction, but no activation energy! po[oh]2+h = hopo2+h2 5.000e+12 0.00 0.000e+00 !Melius/Pitz est; Tsang87 gives ! po[oh]2+h = hopo2+h2 4.000e+13 0.00 0.000e+00 !Glaude est. ! Is this the right products or should it be mol. elimination of water?: po[oh]2+oh = po[oh]3 1.000e+13 0.00 0.000e+00 !Glaude est. po[oh]2+o = hopo2+oh 5.000e+13 0.00 0.000e+00 !Glaude est. hopo2+o = oh+po3 1.000e+13 0.00 1.230e+04 ! rev/1.007e+11 0.62 1.025e+03 / hopo2+o = o2+hopo 5.000e+12 0.0 1.500e+04 ! Glaude est. hopo2+oh = h2o+po3 1.200e+06 2.00 2.000e+03 !from h2o... ! hopo2+oh = ho2+hopo 1.287e+18 -0.82 7.576e+04 ! rev/1.500e+14 0.00 2.360e+04 / !Tsang co+ho2 ho2+hopo = hopo2+oh 1.500e+14 0.00 2.360e+04 !Tsang co+ho2 hopo2+ho2 = h2o2+po3 2.500e+12 0.00 2.460e+04 !Marinov etoh ! rev/1.474e+12 0.29 -8.880e+02 / hopo2+o2 = ho2+po3 7.000e+12 0.00 6.600e+04 !Walker rh+o2 ! rev/2.917e+09 0.95 -6.620e+02 / hopo2+ch3 = ch4+po3 1.500e+12 0.00 1.310e+04 !Tsang ch3oh ! rev/8.988e+11 0.62 4.400e+03 / po+oh+m = hopo+m 1.000e+22 -2.09 1.590e+03 !Twa*10 h2o/16/ h2/2.5/ ! po2+h+m = hopo+m 1.460e+25 -2.04 6.450e+02 !H adds to O, Twa*15 po2+h+m = hopo+m 4.870e+24 -2.04 6.450e+02 !H adds to O, Twa*15/3 h2o/16/ h2/2.5/ DUPLICATE ! hopo+h = h2+po2 6.800e+13 0.00 8.100e+03 !Ts+dH hopo+h = h2+po2 1.0e+13 0.00 8.100e+03 !Abstraction route. Melius est. 11/27/01; the tst for H should be tighter ! than the tst for oh abstraction, therefore the A-factor should be lower. hopo+o = oh+po2 1.000e+13 0.00 0.000e+00 hopo+o = h+po3 1.000e+12 0.00 1.500e+04 !Glaude est. hopo+oh = po2+h2o 1.200e+06 2.00 -1.500e+03 !Atk86 Ht (abstraction route) DUPLICATE hopo+ho2 = h2o2+po2 2.500e+12 0.00 2.330e+04 ! rev/2.704e+12 0.10 1.976e+04 / hopo+o2 = ho2+po2 7.000e+12 0.00 4.530e+04 ! rev/5.352e+09 0.75 5.880e+02 / hopo+ch3 = ch4+po2 1.500e+12 0.00 1.310e+04 ! rev/1.649e+12 0.43 2.635e+04 / po+o+m = po2+m 8.000e+25 -2.63 1.720e+03 !Twa*5 h2o/16/ h2/2.5/ po+oh = h+po2 6.300e+06 1.50 -5.000e+02 !Baulch co+oh ! rev/2.212e+08 1.37 1.971e+04 / po+ho2 = po2+oh 2.100e+12 0.00 -5.000e+02 !Demore97 no+ho2 ! rev/1.407e+14 -0.45 5.898e+04 / po+o2 = po2+o 2.100e+13 0.00 2.000e+03 !Long86, E=2 po+ch3 = ch3po 1.000e+13 0.00 0.000e+00 po2+o+m = po3+m 1.300e+28 -3.15 1.880e+03 ! *10 h2o/16/ h2/2.5/ ! po2+oh = h+po3 1.000e+11 0.00 1.500e+04 !Glaude est. h+po3 = po2+oh 3.16e13 0.00 40.0 ! Twarowski, C&F, 1995. po2+ho2 = oh+po3 5.000e+11 0.00 0.000e+00 ! rev/2.338e+15 -0.62 3.021e+04 / po2+o2 = o+po3 1.000e+12 0.00 3.000e+04 !Glaude est. ch3+po2 = ch3po2 6.300e+14 -0.60 0.000e+00 !Glanzer74 no2+ch3 ch3+po2 = ch3opo 2.100e+12 -0.60 0.000e+00 !Canosa79 at 298 for no2 po2+ch3 = ch3o+po 5.000e+11 0.00 4.330e+04 ! rev/5.000e+11 0.00 1.100e+04 / !Er co+ch3o po2+ch3o = ch2o+hopo 1.000e+13 0.00 0.000e+00 ! rev/3.134e+14 -0.40 7.368e+04 / ! po2+hopo2 = hopo+po3 9.176e+11 -0.19 2.195e+04 ! rev/5.000e+11 0.00 0.000e+00 / hopo+po3 = po2+hopo2 5.000e+11 0.00 0.000e+00 po3+po = po2+po2 5.000e+11 0.00 0.000e+00 ! rev/7.164e+09 0.17 2.928e+04 / ! ch3opo2 = ch3+po3 2.766e+16 -1.07 8.725e+04 ! rev/5.000e+11 0.00 0.000e+00 / ch3+po3 = ch3opo2 5.000e+11 0.00 0.000e+00 po3+ch3 = ch3o+po2 5.000e+11 0.00 1.530e+04 rev/5.000e+11 0.00 1.100e+04 / po3+ch3o = ch2o+hopo2 1.000e+13 0.00 0.000e+00 ! rev/5.751e+14 -0.60 9.563e+04 / ch3po+h = ch3+hpo 1.000e+13 0.00 6.000e+03 ! rev/1.459e+14 -0.40 1.101e+04 / ch3po+o = ch3+po2 1.000e+13 0.00 0.000e+00 ! rev/9.614e+15 -0.61 6.159e+04 / ch3po2 = ch3po+o 1.000e+14 0.00 1.330e+05 rev/6.200e+13 0.00 3.000e+03 / h+po+m = hpo+m 9.000e+22 -1.95 1.330e+03 !Twa*5 h2o/16/ h2/2.5/ hpo+h = h2+po 2.400e+08 1.50 0.000e+00 ! rev/1.026e+09 1.42 3.846e+04 / hpo+o = oh+po 1.700e+08 1.50 0.000e+00 ! rev/3.191e+08 1.42 3.637e+04 / hpo+o = po2+h 1.000e+13 0.00 3.000e+03 ! rev/6.588e+14 -0.21 5.958e+04 / hpo+o2 = po+ho2 7.000e+12 0.00 2.000e+04 ! rev/5.434e+11 0.25 9.810e+02 / hpo+oh = po+h2o 1.200e+06 2.00 -2.000e+03 ! rev/2.220e+07 1.92 5.162e+04 / hpo+oh = po[h][oh] 1.400e+12 0.00 0.000e+00 !Add ! hopo+h = po[h][oh] 1.000e+13 0.00 1.000e+03 !Add ! The above reaction occurs by chem. act route at 1 atm and below: hopo+h = h2o+po 3.16e+12 0.166 8.30e+03 !Mackie, Bacskay,Haworth J.Phys.Chem.106:10825(2002) po[h][oh]+h = hopo+h2 5.000e+13 0.00 0.000e+00 po[h][oh]+oh = hopo+h2o 1.000e+13 0.00 0.000e+00 po[h][oh]+o = hopo+oh 5.000e+13 0.00 0.000e+00 hpo+ho2 = po+h2o2 2.000e+11 0.00 5.000e+03 ! rev/2.197e+13 -0.41 2.716e+04 / hpo+po2 = po+hopo 2.000e+11 0.00 0.000e+00 ! rev/2.030e+13 -0.51 2.569e+04 / hpo+po3 = po+hopo2 2.000e+11 0.00 0.000e+00 ! rev/3.726e+13 -0.70 4.764e+04 / hpo+ch3 = po+ch4 8.100e+05 1.87 0.000e+00 ! rev/9.042e+07 1.79 3.894e+04 / ! h+po2=> products where H adds to the P ! h+po2 is chemically activated. Assume 1% is stabilized and 99% goes to ! hopo product. ! h+po2+m = hpo2+m 1.460e+24 -2.04 6.450e+02 !Twa*15/10 ! h2o/16/ h2/2.5/ ! h+po2+m = hpo2+m 1.460e+22 -2.04 6.450e+02 !1% of Twa*15/10 h+po2+m = hpo2+m 4.870e+21 -2.04 6.450e+02 !1% of Twa*15/10/3 h2o/16/ h2/2.5/ h+po2+m = hopo+m 4.870e+23 -2.04 6.450e+02 !Twa*15/10/3 to match Babushok DUPLICATE h2o/16/ h2/2.5/ ! Add isomerization reaction for hpo2 <=> hopo hpo2 = hopo 2.35E+14 0.0 4.64e+04 !A and Ea from BACMP4 TST (used cis-hopo) hpo2+h = h2+po2 2.400e+08 1.50 5.000e+03 hpo2+h = po[h][oh] 5.000e+12 0.00 5.000e+03 hpo2+o = oh+po2 1.700e+08 1.50 2.500e+03 hpo2+o2 = po2+ho2 7.000e+12 0.00 3.440e+04 ! rev/1.640e+10 0.48 6.080e+02 / hpo2+oh = h2o+po2 1.200e+06 2.00 -2.000e+03 ! rev/6.699e+05 2.15 3.685e+04 / hpo2+oh = h+hopo2 1.000e+12 0.00 2.000e+03 hpo2+ho2 = h2o2+po2 2.000e+11 0.00 1.000e+04 ! rev/6.627e+11 -0.18 1.738e+04 / hpo2+ch3 = ch4+po2 8.100e+05 1.87 7.000e+03 ! rev/2.728e+06 2.02 3.117e+04 / ! hpo2+po = hpo+po2 5.000e+11 0.00 1.440e+04 ! rev/1.000e+11 0.00 0.000e+00 / hpo+po2 = hpo2+po 1.000e+11 0.00 0.000e+00 hpo2+po2 = hopo+po2 5.000e+11 0.00 0.000e+00 ! rev/1.532e+12 -0.28 1.092e+04 / hpo2+po3 = hopo2+po2 5.000e+11 0.00 0.000e+00 ! rev/2.811e+12 -0.47 3.287e+04 / ch3opo+h = hpo2+ch3 2.000e12 0.0 2.e+03 ch3opo+oh = po[oh][ome] 1.400e12 0.0 0.0 ch3opo+o = ch3opo2 1.000e12 0.0 0.e+00 ch3opo+o = ch3+po3 5.000e12 0.0 0.e+03 ch3opo+o = ch3o+po2 2.000e12 0.0 0.e+03 !**** DMMP Mechanism ************************* pome[ome]2 = ch2o+p[oh]me[ome] 9.300e+13 0.00 8.730e+04 ! rev/9.611e+10 -0.21 3.987e+04 / p[oh]me[ome] = ch3oh+ch3po 1.100e+14 0.00 4.200e+04 ! rev/2.304e+05 1.65 5.370e+03 / ! initiations pome[ome][och2]+h = pome[ome]2 1.500e+14 0.00 0.000e+00 po[ch2][ome]2+h = pome[ome]2 1.500e+14 0.00 0.000e+00 ! pome[ome]2 = pome[ome]o+ch3 3.354e+14 0.42 9.185e+04 ! rev/5.000e+12 0.00 0.000e+00 / pome[ome]o+ch3 = pome[ome]2 5.000e+12 0.00 0.000e+00 ! pome[ome]2 = po[ome]2+ch3 9.862e+14 0.45 9.095e+04 ! rev/5.000e+12 0.00 0.000e+00 / po[ome]2+ch3 = pome[ome]2 5.000e+12 0.00 0.000e+00 ! pome[ome]2 = pome[ome]+ch3o 2.732e+17 0.14 1.106e+05 ! rev/5.000e+12 0.00 0.000e+00 / pome[ome]+ch3o = pome[ome]2 5.000e+12 0.00 0.000e+00 pome[ome]2+o2 =pome[ome][och2]+ho2 4.200e+13 0.00 5.260e+04 !Ingham&Walker94 ! rev/2.853e+11 0.10 -1.620e+02 / pome[ome]2+o2 = po[ch2][ome]2+ho2 2.100e+13 0.00 5.800e+04 ! rev/7.565e+10 0.10 1.038e+03 / !H-abstractions pome[ome]2+h =pome[ome][och2]+h2 1.440e+09 1.50 7.140e+03 !Dean&Bozzelli ! rev/5.384e+08 1.27 1.186e+04 / pome[ome]2+h = po[ch2][ome]2+h2 7.200e+08 1.50 1.065e+04 ! rev/1.428e+08 1.27 1.117e+04 / pome[ome]2+o =pome[ome][och2]+oh 1.020e+09 1.50 5.425e+03 ! rev/1.675e+08 1.27 8.050e+03 / pome[ome]2+o = po[ch2][ome]2+oh 5.000e+08 1.50 9.475e+03 ! rev/4.355e+07 1.27 7.900e+03 / pome[ome]2+oh =pome[ome][och2]+h2o 7.200e+06 2.00 7.500e+02 rev/1.165e+07 1.77 2.063e+04 / pome[ome]2+oh = po[ch2][ome]2+h2o 3.600e+06 2.00 3.450e+03 rev/3.091e+06 1.77 1.913e+04 / pome[ome]2+ch3 =pome[ome][och2]+ch4 4.900e+06 1.87 1.065e+04 rev/4.786e+07 1.64 1.585e+04 / pome[ome]2+ch3 = po[ch2][ome]2+ch4 2.400e+06 1.87 1.418e+04 rev/1.243e+07 1.64 1.518e+04 / pome[ome]2+ho2 = pome[ome][och2]+h2o2 3.000e+12 0.00 2.110e+04 ! rev/2.883e+13 -0.56 9.512e+03 / pome[ome]2+ho2 =po[ch2][ome]2+h2o2 1.500e+12 0.00 2.532e+04 ! rev/7.645e+12 -0.56 9.532e+03 / !Radical isomerization po[ch2][ome]2 = pome[ome][och2] 1.800e+12 0.00 1.970e+04 !from Curran98 !Radical decompositions pome[ome] = ch3po2+ch3 2.000e+13 0.00 3.600e+04 ! rev/1.459e+09 0.92 2.557e+04 / pome[ome] = ch3opo+ch3 1.000e+14 0.00 3.210e+04 po[ome]2 = ch3opo2+ch3 4.000e+13 0.00 3.600e+04 ! rev/8.154e+08 0.92 2.205e+04 / po[ome]2 = ch3opo+ch3o 2.000e+14 0.00 4.510e+04 ! rev/2.871e+07 1.22 -3.000e+01 / pome[ome]o = ch3po2+ch3o 2.000e+13 0.00 3.500e+04 ! rev/1.792e+06 1.20 5.840e+03 / pome[ome]o = ch3opo2+ch3 2.000e+13 0.00 3.400e+04 pome[ome][och2] = pome[ome]+ch2o 2.000e+13 0.00 3.895e+04 ! rev/1.291e+09 0.11 1.010e+04 / !Radical combinations pome[ome]+h = po[h]me[ome] 1.500e+14 0.00 0.000e+00 pome[ome]+oh = po[oh]me[ome] 1.000e+13 0.00 0.000e+00 pome[ome]+o = pome[ome]o 5.000e+13 0.00 0.000e+00 po[ome]2+h = po[h][ome]2 1.500e+14 0.00 0.000e+00 po[ome]2+oh = po[oh][ome]2 1.000e+13 0.00 0.000e+00 po[ome]2+o = po[ome]2o 5.000e+13 0.00 0.000e+00 pome[ome][och2]+oh = pome[ome]o+ch2oh 1.000e+13 0.00 0.000e+00 pome[ome][och2]+o = pome[ome]o+ch2o 5.000e+13 0.00 0.000e+00 po[ch2][ome]2 +oh = po[ome]2+ch2oh 1.000e+13 0.00 0.000e+00 po[ch2][ome]2 +o = po[ome]2+ch2o 5.000e+13 0.00 0.000e+00 po[h]me[ome]+h = pome[ome]+h2 6.800e+13 0.00 8.100e+03 po[h]me[ome]+oh = pome[ome]+h2o 1.200e+06 2.00 -1.500e+03 po[h]me[ome]+o = pome[ome]+oh 1.000e+13 0.00 0.000e+00 po[h][ome]2+h = po[ome]2+h2 6.800e+13 0.00 8.100e+03 po[h][ome]2+oh = po[ome]2+h2o 1.200e+06 2.00 -1.500e+03 po[h][ome]2+o = po[ome]2+oh 1.000e+13 0.00 0.000e+00 !Additions ! pome[ome]2+h = po[oh]me[ome]+ch3 5.000e+12 0.00 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. pome[ome]2+oh = po[oh][ome]2+ch3 3.600e+13 -0.53 2.300e+03 pome[ome]2+oh =po[oh]me[ome]+ch3o 7.200e+13 -0.54 6.200e+03 !** po[oh][ome]2 sub-mechanism * po[oh][ome]2 = ch3opo2+ch3oh 2.500e+13 0.00 4.400e+04 ! rev/6.470e+02 2.18 -1.640e+03 / po[oh][ome]2+h =po[oh]ome[och2]+h2 1.440e+09 1.50 7.140e+03 ! rev/1.177e+08 1.27 1.196e+04 / po[oh][ome]2+o =po[oh]ome[och2]+oh 1.020e+09 1.50 5.425e+03 ! rev/3.660e+07 1.27 8.150e+03 / po[oh][ome]2+oh =po[oh]ome[och2]+h2o 7.200e+06 2.00 7.500e+02 ! rev/2.547e+06 1.77 2.073e+04 / po[oh][ome]2+ch3=po[oh]ome[och2]+ch4 4.900e+06 1.87 1.065e+04 ! rev/1.046e+07 1.64 1.595e+04 / po[oh][ome]2+ho2 = po[oh]ome[och2]+h2o2 3.000e+12 0.00 2.110e+04 ! rev/6.300e+12 -0.56 9.612e+03 / po[oh]ome[och2] = po[oh][ome]+ch2o 2.000e+13 0.00 3.895e+04 ! rev/3.382e+07 1.67 4.620e+03 / po[oh][ome] = hopo2+ch3 2.000e+13 0.00 3.600e+04 rev/1.000e+12 0.00 1.900e+04 / po[oh][ome] = hopo+ch3o 1.000e+14 0.00 4.040e+04 ! rev/2.152e+10 0.23 2.040e+03 / ch3opo2+h = po[oh][ome] 1.000e+13 0.00 5.000e+03 po[oh]ome[och2]+h = po[oh][ome]2 1.500e+14 0.00 0.000e+00 po[oh][ome]+h = po[h][oh][ome] 1.500e+14 0.00 0.000e+00 po[oh][ome]+oh = po[oh]2[ome] 1.000e+13 0.00 0.000e+00 po[oh][ome]+o = hopo2+ch3o 5.000e+13 0.00 0.000e+00 !po[oh][ome]2+h = po[oh]2[ome]+ch3 5.000e+12 0.00 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. po[oh][ome]2+oh = po[oh]2[ome]+ch3o 1.000e+12 0.00 2.000e+03 !** po[oh]me[ome] sub-mechanism * po[oh]me[ome] = ch3po2+ch3oh 2.500e+13 0.00 4.400e+04 po[oh]me[ome] = ch3opo2+ch4 3.000e+11 0.00 6.100e+04 !as ch3cooh to co2 ! rev/5.106e+08 0.62 3.245e+04 / po[oh]me[ome]+h = po[oh]me[och2]+h2 7.200e+08 1.50 7.140e+03 ! rev/2.506e+08 1.29 1.176e+04 / po[oh]me[ome]+h =po[oh][ome][ch2]+h2 7.200e+08 1.50 1.065e+04 ! rev/1.329e+08 1.29 1.117e+04 / po[oh]me[ome]+o = po[oh]me[och2]+oh 5.000e+09 1.50 5.425e+03 ! rev/7.643e+08 1.29 7.950e+03 / po[oh]me[ome]+o =po[oh][ome][ch2]+oh 5.000e+08 1.50 9.475e+03 ! rev/4.052e+07 1.29 7.900e+03 / po[oh]me[ome]+oh=po[oh]me[och2]+h2o 3.600e+06 2.00 7.500e+02 ! rev/5.425e+06 1.79 2.053e+04 / po[oh]me[ome]+oh = po[oh][ome][ch2]+h2o 3.600e+06 2.00 3.450e+03 ! rev/2.876e+06 1.79 1.913e+04 / po[oh]me[ome]+ch3 = po[oh]me[och2]+ch4 2.400e+06 1.87 1.065e+04 rev/2.182e+07 1.66 1.575e+04 / po[oh]me[ome]+ch3 = po[oh][ome][ch2]+ch4 2.400e+06 1.87 1.418e+04 rev/1.157e+07 1.66 1.518e+04 / po[oh]me[ome]+ho2 = po[oh]me[och2]+h2o2 1.500e+12 0.00 2.110e+04 ! rev/1.342e+13 -0.54 9.412e+03 / po[oh]me[ome]+ho2 = po[oh][ome][ch2]+h2o2 1.500e+12 0.00 2.532e+04 ! rev/7.114e+12 -0.54 9.532e+03 / po[oh][ome][ch2]= po[oh]me[och2] 1.800e+12 0.00 1.930e+04 rev/9.000e+11 0.00 2.470e+04 / po[oh]me[och2] = po[oh]me+ch2o 2.000e+13 0.00 3.895e+04 ! rev/4.196e+09 0.64 1.162e+04 / ch3po2+h = po[oh]me 1.000e+13 0.00 5.000e+03 ! po[oh]me = ch3po+oh 1.551e+22 -2.17 7.647e+04 ! rev/1.400e+12 0.00 0.000e+00 / ch3po+oh = po[oh]me 1.400e+12 0.00 0.000e+00 ! po[oh]me = hopo+ch3 2.130e+17 -1.13 3.255e+04 ! rev/1.000e+12 0.00 7.000e+03 / hopo+ch3 = po[oh]me 1.000e+12 0.00 7.000e+03 po[oh][ome][ch2]+h = po[oh]me[ome] 1.500e+14 0.00 0.000e+00 po[oh]me[och2]+h = po[oh]me[ome] 1.500e+14 0.00 0.000e+00 ! po[oh]me[ome]+h= po[oh]2me+ch3 5.000e+12 0.00 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. po[oh]me[ome]+oh= po[oh]2[ome]+ch3 1.000e+13 -0.34 2.200e+03 po[oh]me[ome]+oh= po[oh]2me+ch3o 1.300e+13 -0.37 6.270e+03 !** po[oh]2[ome] sub-mechanism * po[oh]2[ome] = hopo2+ch3oh 2.500e+13 0.00 4.600e+04 ! rev/6.470e+02 2.18 -1.640e+03 / ! leave following reverse rate const. Reference indicates is was necessary for Glaude et al. to ! increase reverse Ea by 2 kcal, so reverse rate is important po[oh]2[ome] = ch3opo2+h2o 5.000e+13 0.00 4.600e+04 rev/1.470e+09 0.67 0.030e+03 / ! thermo E+2 po[oh]2[ome]+h = po[oh]2[och2]+h2 7.200e+08 1.50 7.140e+03 ! rev/2.528e+08 1.28 1.186e+04 / po[oh]2[ome]+o = po[oh]2[och2]+oh 5.000e+09 1.50 5.425e+03 ! rev/7.711e+08 1.28 8.050e+03 / po[oh]2[ome]+oh= po[oh]2[och2]+h2o 3.600e+06 2.00 7.500e+02 ! rev/5.473e+06 1.78 2.063e+04 / po[oh]2[ome]+ch3= po[oh]2[och2]+ch4 2.400e+06 1.87 1.065e+04 ! rev/2.202e+07 1.65 1.585e+04 / po[oh]2[ome]+ho2=po[oh]2[och2]+h2o2 1.500e+12 0.00 2.110e+04 ! rev/1.354e+13 -0.55 9.512e+03 / po[oh]2[och2] = ch2o+po[oh]2 2.000e+13 0.00 3.895e+04 ! rev/3.329e+07 0.99 7.520e+03 / po[oh]2[och2]+h = po[oh]2[ome] 1.500e+14 0.00 0.000e+00 ! po[oh]2[ome]+h = po[oh]3+ch3 5.000e+12 0.00 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. po[oh]2[ome]+oh= po[oh]3+ch3o 1.000e+12 0.00 2.000e+03 !** po[oh]2[me] sub-mechanism * po[oh]2me = ch3po2+h2o 5.000e+13 0.00 3.900e+04 po[oh]2me = hopo2+ch4 6.000e+11 0.00 6.100e+04 ! rev/5.209e+09 0.52 3.665e+04 / po[oh]2me+oh = po[oh]3+ch3 1.000e+12 0.00 2.000e+03 !** po[oh]3 sub-mechanism * ! A-factor looks high and Ea looks high (5.0e13exp(-40kcal/RT) for po[oh]2 elimination): ! po[oh]3 = hopo2+h2o 5.0e13 0.00 4.670e+04 ! Ea from BACG2 TST, Afactor from po[oh]2 elimination of h2o ! Glaude et al: fit on the reverse rate calculated by the thermo: ! A is divided by 10and E is increased by 2kcal. Calculations were very sensitive to this step ! and the thermo may not have been not precise enough, mostly for entropy. ! ! po[oh]3 = hopo2+h2o 1.500e+14 0.00 4.600e+04 ! rev/1.070e+10 0.65 0.470e+03 / ! thermo A/10 E+2 hopo2 + h2o = po[oh]3 5.92e+17 -1.3481 8.47e+03 ! from reverse rate of 2.72E+13 exp(-4.67E+04cal/RT) ! where Ea is from BACG2 TST and A-factor multiplied by 0.54 to match Glaude et al. forward rate at 1000K. ! Glaude found results are very sensitive to the fwd rate const. Forward Ea from BACG2 TST is 8.0 kcal/mole po[oh]3+h = p[oh]3+oh 5.000e13 0.0 4.000e+04 rev/5.000e+11 0.0 0.000e+00 / !** ch3po2 sub-mechanism * ch3po2+oh = hopo2+ch3 1.000e+12 0.00 2.000e+03 !** ch3opo2 sub-mechanism * ch3opo2+oh = hopo2+ch3o 1.000e+12 0.00 2.000e+03 ch3opo2+h = ch2opo2+h2 7.200e+08 1.5 4.860e+03 ch3opo2+oh = ch2opo2+h2o 3.600e+06 2.0 -1.000e+03 ch3opo2+o = ch2opo2+oh 5.000e+08 1.5 2.800e+03 ch2opo2 = ch2o+po2 2.000e+13 0.0 2.100e+04 ch3opo2+o = ch3opo+o2 5.000e+12 0.0 1.500e+04 !** Eliminations "a 3 centres" ****** po[h][ome]2 = ch3opo+ch3oh 7.000e+13 0.0 4.600e+04 po[h]me[ome] = ch3po+ch3oh 7.000e+13 0.0 5.500e+04 po[h][oh][ome] = hopo+ch3oh 7.000e+13 0.0 4.500e+04 po[h][oh][ome] = h2o+ch3opo 7.000e+13 0.0 4.600e+04 !** P trivalent sub-mechanism *** ! change reverse barrier to G2 value hopo+h2o = p[oh]3 1.000e12 0.0 2.000e+03 rev/1.000e+14 0.0 4.200e+04 / hopo+ch3oh = p[oh]2[ome] 5.000e11 0.0 3.000e+03 rev/2.500e+13 0.0 4.300e+04 / ch3opo+h2o = p[oh]2[ome] 1.000e12 0.0 2.000e+03 rev/2.500e+13 0.0 4.600e+04 / !***** TMP mechanism ********************************** po[ome]2[och2]+h= po[ome]3 1.500e14 0.0 0.0 po[ome]2+ch3o = po[ome]3 5.000e12 0.0 0.0 po[ome]2o+ch3 = po[ome]3 5.000e12 0.0 0.0 po[ome]3+o2 = po[ome]2[och2]+ho2 6.300e13 0.0 5.260e+04 po[ome]3+h = po[ome]2[och2]+h2 2.200e+09 1.50 7.140e+03 po[ome]3+o = po[ome]2[och2]+oh 1.500e+09 1.50 5.425e+03 po[ome]3+oh = po[ome]2[och2]+h2o 1.100e+07 2.00 7.500e+02 po[ome]3+ch3 = po[ome]2[och2]+ch4 7.200e+06 1.87 1.065e+04 po[ome]3+ho2 = po[ome]2[och2]+h2o2 4.500e+12 0.00 2.110e+04 po[ome]2o = ch3opo2+ch3o 4.000e13 0.0 3.770e+04 po[ome]2[och2]+oh= po[ome]2o+ch2oh 1.000e13 0.0 0.0 po[ome]2[och2]+o = po[ome]2o+ch2o 5.000e13 0.0 0.0 po[ome]2[och2] = po[ome]2+ch2o 2.000e13 0.0 3.895e+04 ! po[ome]3+h = po[oh][ome]2+ch3 5.000e12 0.0 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. po[ome]3+oh = po[oh][ome]2+ch3o 1.000e12 0.0 2.000e+03 end