! Glaude, P. A., Melius, C., Pitz, W. J., and Westbrook, C. K., ! “Detailed Chemical Kinetic Reaction Mechanisms for Incineration of Organophosphorus and ! Fluoro-Organophosphorus Compounds”, Proceedings of the Combustion Institute, Volume 29, pp. 2469-2476, 2002, UCRL-JC-146563. ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! !mecph_v2b: change recommended by Melius: 11/27/01 hopo+h rate const. should be lower than hopo+oh. tst is tighter for hopo_h ! so a-facter should be lower. Lower A-factor for hopo+h from 6.8e13 to 1.e13 !mecph_v2: add rate const. changes recommended by Melius: 11/23/01 !add: 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+oh=ch2o+h2o !reduce rate const. to: po[oh]2+h = hopo2+h2 5.000e+12 0.00 0.000e+00 !Melius/Pitz est; Tsang87 gives ! ch2oh+h=ch2o+h2 of 6.0e12 ! removed addition rxns where H adds to the "O" side of the P=O bond ! add c3 rxns so c3h6, ic3h7, ic3h7oh, and ch3coch3 are consumed: ! removed c2h5cho and c2h5co since only source was c3h7o=c2h5cho+h ! removed tc3h6oh, ic3h5oh, c3h5oh, and ch2cch2oh because these all came from c4 species ! removed o2cho (and related ho2cho) since species only reacted with c3h8 and ch2o and would not be ! as important at higher temperatures ! added ch3coch2+ho2=ch3och2o+oh so to be analogous with other c2/c3 chemistry ! c3 rxns from mechanism c4_1c_tol_5d.mech, 6/29/01 !mecph_v1: mechanism as when P. Glaude left LLNL, 6/00 elements h c o n f p ar end species h h2 o o2 oh h2o n2 co hco co2 ch3 ch4 ho2 h2o2 ch2o ch3o c2h6 c2h4 c2h5 ch2 ch c2h c2h2 c2h3 ch3oh ch2oh ch2co hcco c2h5oh pc2h4oh sc2h4oh ch3co ch2cho ch3cho c2h5o ch3o2 c2h5o2 ch3o2h c2h5o2h c2h3o1,2 ch3co2 c2h4o1,2 c2h4o2h o2c2h4oh ch3co3 ch3co3h ocho o2c2h4o2h ch2[s] hocho c3h6 ic3h7 ic3h7oh ch3coch3 c3h4-a c3h4-p nc3h7 c3h8 ch3coch2 c2h3co c2h3cho c3h5o nc3h7o ic3h7o c3h5-a c3h5-s ch3chco c3h5-t c3h3 c3h2 c3h6oh hoc3h6o2 c3h6o1-2 ch3coch2o hoch2o ar f hf p 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 po[oh]meo 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] c2h5opo2 ch2opo2 po[h][oh][ome] p[oh]3 p[oh]2[ome] po[oh]2[oet] po[oh]me[oet] po[oh][oet]2 pome[oet]2 po[oet]3 po[oh]me[oipr] pome[oipr]2 po[oh][oipr]2 po[oh]2[oipr] ipropo2 pomeoipr[otc3h6] pomeoipr[opc3h6] pomeoipr[ochch3] po[oh]me[otc3h6] po[oh]me[opc3h6] pooh[oipr][ch2] pome[oipr]o po[oipr]2[ch2] pome[oipr] po[oh][oipr] pofme[oipr] pof[oh]me pof[oh]2 pofh[oh] pof[oh][oipr] pofmeo pof[oh] pofme pof[oipr][ch2] pofme[otc3h6] pofme[opc3h6] pofme[ochch3] pof[oh][otc3h6] pof[oh][opc3h6] pof[oh]o fpo fpo2 end reactions cal/mole !**** MECHANISM H/O/C1/C2 *********************************** ch3+h(+m) = ch4(+m) 2.140e+15 -0.40 0.000e+00 ! rev/1.054e+21 -1.40 1.079e+05/ low/3.310e+30 -4.00 2.108e+03/ troe/0.0 1.0e-15 1.0e-15 4.0e+01/ h/1./ h2/2./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/2./ hco/1./ co2/3./ ch4+h = ch3+h2 1.727e+04 3.00 8.224e+03 rev/6.610e+02 3.00 7.744e+03 / ch4+oh = ch3+h2o 1.930e+05 2.40 2.106e+03 rev/4.820e+02 2.90 1.486e+04 / ch4+o = ch3+oh 2.130e+06 2.21 6.480e+03 rev/3.557e+04 2.21 3.920e+03 / c2h6+ch3 = c2h5+ch4 1.510e-07 6.00 6.047e+03 rev/9.649e-10 6.56 1.022e+04 / hco+oh = co+h2o 1.020e+14 0.00 0.000e+00 rev/2.896e+15 0.00 1.052e+05 / co+oh = co2+h 1.400e+05 1.95 -1.347e+03 rev/1.568e+07 1.95 2.099e+04 / h+o2 = o+oh 1.970e+14 0.00 1.654e+04 rev/1.555e+13 0.00 4.250e+02 / o+h2 = h+oh 5.080e+04 2.67 6.292e+03 rev/2.231e+04 2.67 4.197e+03 / o+h2o = oh+oh 2.970e+06 2.02 1.340e+04 rev/3.013e+05 2.02 -3.850e+03 / oh+h2 = h+h2o 2.160e+08 1.51 3.430e+03 rev/9.352e+08 1.51 1.858e+04 / hco+m = h+co+m 1.860e+17 -1.00 1.700e+04 rev/6.467e+13 0.00 -4.420e+02 / h/1./ h/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ h2o2+oh = h2o+ho2 1.000e+12 0.00 0.000e+00 rev/1.685e+11 0.33 3.146e+04 / dup c2h4+o = ch3+hco 1.020e+07 1.88 1.790e+02 rev/2.851e+08 1.05 3.177e+04 / c2h4+h(+m) = c2h5(+m) 1.081e+12 0.45 1.822e+03 ! rev/3.587e+14 -0.34 3.957e+04 / low/1.112e+34 -5.e+00 4.448e+03 / troe/1.0e+00 1.0e-15 9.50e+01 2.0e+02 / h/1./ h2/2./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/2./ hco/1./ co2/3./ ch3oh(+m) = ch3+oh(+m) 1.900e+16 0.00 9.173e+04 ! rev/9.181e+10 1.00 7.450e+02 / low/2.95e+44 -7.35e+00 9.546e+04 / ! troe/4.14e-01 2.79e+02 5.459e+03 1.0+100 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/16./ n2/1./ co/2.0/ hco/1./ co2/3.0/ c2h6+h = c2h5+h2 5.540e+02 3.50 5.167e+03 rev/1.355e-01 4.06 8.857e+03 / ch3oh+ho2 = ch2oh+h2o2 3.980e+13 0.00 1.940e+04 rev/3.130e+15 -0.90 1.075e+04 / c2h5+o2 = c2h4+ho2 1.220e+30 -5.76 1.010e+04 rev/1.259e+30 -5.63 2.231e+04 / c2h6+oh = c2h5+h2o 5.125e+06 2.06 8.550e+02 rev/1.010e+07 2.06 2.298e+04 / c2h6+o = c2h5+oh 1.130e+14 0.00 7.850e+03 rev/2.080e+13 0.00 1.272e+04 / ch3+ho2 = ch3o+oh 1.100e+13 0.00 0.000e+00 rev/4.780e+14 -0.35 2.455e+04 / co+ho2 = co2+oh 3.010e+13 0.00 2.300e+04 rev/6.435e+15 -0.33 8.461e+04 / ch3+ch3(+m) = c2h6(+m) 9.214e+16 -1.17 6.358e+02 ! rev/4.709e+21 -1.70 8.741e+04 / low/1.135e+36 -5.246e+00 1.705e+03 / troe/4.05e-01 1.12e+03 6.96e+01 1.0+100 / h/1./ h2/2./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/2.0/ hco/1./ co2/3.0/ h2o+m = h+oh+m 1.837e+27 -3.00 1.226e+05 rev/2.250e+22 -2.00 0.000e+00 / h/1./h2/2.5/o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ h+o2(+m) = ho2(+m) 1.475e+12 0.60 0.000e+00 ! rev/5.053e+14 -0.07 4.996e+04 / low/3.5e+16 -4.1e-01 -1.116e+03 / troe/5.0e-01 1.0e-30 1.0e+30 1.0+100 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ co2(+m) = co+o(+m) 1.670e+16 -1.00 1.301e+05 ! rev/1.800e+10 0.00 2.384e+03 / low/1.3500e+24 -2.7880e+00 4.1910e+03 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ co+o2 = co2+o 1.068e-15 7.13 1.332e+04 rev/9.444e-15 7.13 1.954e+04 / hco+h = co+h2 7.340e+13 0.00 0.000e+00 rev/4.813e+14 0.00 9.000e+04 / hco+o = co+oh 3.020e+13 0.00 0.000e+00 rev/8.697e+13 0.00 8.790e+04 / ch2o+m = hco+h+m 6.283e+29 -3.57 9.320e+04 rev/2.660e+24 -2.57 4.270e+02 / ch2o+oh = hco+h2o 3.430e+09 1.18 -4.470e+02 rev/1.186e+09 1.18 2.938e+04 / ch2o+h = hco+h2 9.334e+08 1.50 2.976e+03 rev/7.453e+07 1.50 1.765e+04 / ch2o+o = hco+oh 6.260e+09 1.15 2.260e+03 rev/2.195e+08 1.15 1.484e+04 / ch3+oh = ch2o+h2 2.250e+13 0.00 4.300e+03 rev/6.756e+14 0.00 7.603e+04 / ch3+o = ch2o+h 8.000e+13 0.00 0.000e+00 rev/1.055e+15 0.00 6.963e+04 / ch3+o2 = ch3o+o 1.995e+18 -1.57 2.923e+04 rev/3.585e+18 -1.59 -1.610e+03 / ch2o+ch3 = hco+ch4 3.636e-06 5.42 9.980e+02 rev/7.584e-06 5.42 1.615e+04 / hco+ch3 = ch4+co 1.210e+14 0.00 0.000e+00 rev/2.073e+16 0.00 9.048e+04 / ch3o(+m) = ch2o+h(+m) 5.450e+13 0.00 1.350e+04 ! rev/3.812e+09 1.02 -7.489e+03 / low/2.3440e+25 -2.7000e+00 3.0600e+04 / c2h4(+m) = c2h2+h2(+m) 1.800e+13 0.00 7.600e+04 ! rev/1.877e+11 0.17 3.478e+04 / low/1.5000e+15 0.0000e+00 5.5443e+04 / ho2+o = oh+o2 3.250e+13 0.00 0.000e+00 rev/7.857e+14 -0.33 5.539e+04 / hco+ho2 = ch2o+o2 2.974e+10 0.33 -3.861e+03 rev/2.050e+13 0.00 3.895e+04 / ch3o+o2 = ch2o+ho2 5.500e+10 0.00 2.424e+03 rev/1.318e+09 0.35 3.139e+04 / ch3+ho2 = ch4+o2 3.000e+12 0.00 0.000e+00 rev/4.314e+15 -0.33 5.796e+04 / hco+o2 = co+ho2 7.580e+12 0.00 4.100e+02 rev/9.029e+11 0.33 3.293e+04 / ho2+h = oh+oh 7.080e+13 0.00 3.000e+02 rev/1.352e+14 -0.33 3.957e+04 / ho2+h = h2+o2 1.660e+13 0.00 8.200e+02 rev/9.138e+14 -0.33 5.830e+04 / ho2+oh = h2o+o2 2.890e+13 0.00 -5.000e+02 rev/6.888e+15 -0.33 7.214e+04 / h2o2+o2 = ho2+ho2 5.942e+17 -0.66 5.315e+04 rev/4.200e+14 0.00 1.198e+04 / dup oh+oh(+m) = h2o2(+m) 1.236e+14 -0.37 0.000e+00 ! rev/3.138e+19 -1.37 5.186e+04 / low/3.041e+30 -4.63e+00 2.049e+03 / troe/4.7e-01 1.0e+02 2.0e+03 1.0e+15 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ h2o2+h = h2o+oh 2.410e+13 0.00 3.970e+03 rev/7.750e+12 0.00 7.471e+04 / ch4+ho2 = ch3+h2o2 3.420e+11 0.00 1.929e+04 rev/3.365e+11 -0.33 2.502e+03 / ch2o+ho2 = hco+h2o2 5.820e-03 4.53 6.557e+03 rev/1.194e-02 4.20 4.921e+03 / oh+m = o+h+m 3.909e+22 -2.00 1.053e+05 rev/4.720e+18 -1.00 0.000e+00 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ o2+m = o+o+m 6.473e+20 -1.50 1.215e+05 rev/6.170e+15 -0.50 0.000e+00 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ h2+m = h+h+m 4.570e+19 -1.40 1.044e+05 rev/2.423e+15 -0.40 -3.040e+03 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ c2h3+h(+m) = c2h4(+m) 6.100e+12 0.27 2.800e+02 ! rev/1.692e+15 0.10 1.071e+05 / low/9.80e+29 -3.86e+00 3.32e+03 / troe/7.82e-01 2.08e+02 2.663e+03 6.095e+03 / c2h5+c2h3 = c2h4+c2h4 3.000e+12 0.00 0.000e+00 rev/4.820e+14 0.00 7.153e+04 / c2h2+h(+m) = c2h3(+m) 3.110e+11 0.58 2.589e+03 ! rev/2.028e+15 -0.42 4.446e+04 / low/2.254e+40 -7.269e+00 6.577e+03 / troe/1.0e+00 1.0e-15 6.75e+02 1.0e+15 / h/1./ h2/2.5/ o/1./ o2/1./ oh/1./ h2o/12./ n2/1./ co/1.9/ hco/1./ co2/3.8/ c2h4+h = c2h3+h2 8.420e-03 4.62 2.583e+03 rev/5.723e-01 3.79 3.233e+03 / c2h4+oh = c2h3+h2o 2.050e+13 0.00 5.955e+03 rev/1.200e+12 0.00 1.400e+04 / c2h3+o2 = c2h2+ho2 5.190e-15 -1.26 3.310e+03 rev/2.727e-16 -0.93 1.140e+04 / dup c2h2+m = c2h+h+m 4.200e+16 0.00 1.070e+05 rev/7.130e+07 2.08 -2.891e+04 / c2h2+o2 = hcco+oh 2.000e+08 1.50 3.010e+04 rev/2.232e+05 1.50 2.540e+04 / ch2+o2 = co+h2o 7.280e+19 -2.54 1.809e+03 rev/8.508e+20 -2.54 1.798e+05 / c2h2+oh = c2h+h2o 3.370e+07 2.00 1.400e+04 rev/4.671e+03 3.08 6.850e+02 / o+c2h2 = c2h+oh 3.160e+15 -0.60 1.500e+04 rev/4.443e+10 0.48 -1.557e+04 / c2h2+o = ch2+co 6.120e+06 2.00 1.900e+03 rev/1.152e+06 2.00 5.257e+04 / c2h+o2 = hco+co 2.410e+12 0.00 0.000e+00 rev/1.328e+16 -1.08 1.541e+05 / c2h+o = co+ch 1.810e+13 0.00 0.000e+00 rev/7.478e+16 -1.08 8.213e+04 / ch2+o2 = hco+oh 1.290e+20 -3.30 2.840e+02 rev/5.310e+19 -3.30 7.317e+04 / 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/7.026e+17 -1.56 2.990e+03 / ch2+oh = ch+h2o 1.130e+07 2.00 3.000e+03 rev/3.437e+07 2.00 2.115e+04 / ch2+o2 = co2+h+h 3.290e+21 -3.30 2.868e+03 rev/0.000e+00 0.00 0.000e+00 / ch+o2 = hco+o 3.300e+13 0.00 0.000e+00 rev/4.402e+13 0.00 7.199e+04 / ch3oh+oh = ch2oh+h2o 7.100e+06 1.80 -5.960e+02 rev/3.293e+01 3.46 2.272e+04 / ch3oh+h = ch3o+h2 3.600e+12 0.00 6.095e+03 rev/7.467e+12 -0.02 7.825e+03 / ch3oh+h = ch2oh+h2 1.440e+13 0.00 6.095e+03 rev/1.543e+07 1.66 1.425e+04 / ch3oh+ch3 = ch2oh+ch4 3.190e+01 3.17 7.172e+03 rev/8.927e-04 4.83 1.581e+04 / ch3oh+o = ch2oh+oh 3.880e+05 2.50 3.080e+03 rev/4.960e+03 2.50 8.781e+03 / ch2oh+o2 = ch2o+ho2 3.810e+06 2.00 1.641e+03 rev/1.768e+11 0.67 2.418e+04 / ch2oh(+m) = ch2o+h(+m) 2.800e+14 -0.73 3.282e+04 ! rev/3.792e+16 -1.39 5.402e+03 / low/6.010e+33 -5.390e+00 3.62e+04 / troe/9.60e-01 6.760e+01 1.855e+03 7.543e+03 / c2h3+o2 = c2h2+ho2 2.120e-06 6.00 9.484e+03 rev/1.114e-07 6.33 1.757e+04 / dup h2o2+o = oh+ho2 9.550e+06 2.00 3.970e+03 rev/2.541e+07 1.68 1.985e+04 / c2h2+o = hcco+h 1.430e+07 2.00 1.900e+03 rev/2.021e+05 2.00 1.331e+04 / c2h2+oh = ch2co+h 3.236e+13 0.00 1.200e+04 rev/3.194e+14 0.00 3.267e+04 / ch2co+h = ch3+co 1.100e+13 0.00 3.400e+03 rev/2.400e+12 0.00 4.020e+04 / ch2co+o = ch2+co2 1.750e+12 0.00 1.350e+03 rev/3.739e+12 0.00 5.369e+04 / ch2+o2 = ch2o+o 3.290e+21 -3.30 2.868e+03 rev/3.862e+22 -3.30 6.318e+04 / 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 0.0e+00 5.9270e+04 / ch2co+o = hcco+oh 1.000e+13 0.00 8.000e+03 rev/1.432e+10 0.00 -1.255e+03 / ch2co+oh = hcco+h2o 1.000e+13 0.00 2.000e+03 rev/1.412e+11 0.00 9.995e+03 / ch2co+h = hcco+h2 2.000e+14 0.00 8.000e+03 rev/6.522e+11 0.00 8.400e+02 / hcco+oh = hco+hco 1.000e+13 0.00 0.000e+00 rev/4.820e+13 0.00 4.036e+04 / hcco+h = ch2[s]+co 1.100e+14 0.00 0.000e+00 rev/6.660e+13 0.00 3.926e+04 / hcco+o = h+co+co 8.000e+13 0.00 0.000e+00 rev/0.000e+00 0.00 0.000e+00 / c2h6+o2 = c2h5+ho2 4.000e+13 0.00 5.090e+04 rev/3.000e+11 0.00 0.000e+00 / c2h6+ho2 = c2h5+h2o2 1.700e+13 0.00 2.046e+04 rev/2.500e+11 0.00 6.500e+03 / ch2+o2 = co2+h2 1.010e+21 -3.30 1.508e+03 rev/3.054e+23 -3.30 1.867e+05 / ch3+c2h3 = ch4+c2h2 3.920e+11 0.00 0.000e+00 rev/2.962e+13 0.00 6.605e+04 / ch3+c2h5 = ch4+c2h4 1.950e+13 -0.50 0.000e+00 rev/2.895e+16 -0.70 7.017e+04 / ch3oh+ch2o = ch3o+ch3o 3.835e+13 0.05 8.472e+04 rev/6.030e+13 0.00 0.000e+00 / ch2o+ch3o = ch3oh+hco 1.150e+11 0.00 1.280e+03 rev/3.020e+11 0.00 1.816e+04 / ch4+ch3o = ch3+ch3oh 1.570e+11 0.00 8.842e+03 rev/1.046e+09 0.00 5.000e+04 / c2h6+ch3o = c2h5+ch3oh 3.000e+11 0.00 7.000e+03 rev/1.714e+10 0.00 5.000e+04 / c2h3+h = c2h2+h2 2.000e+13 0.00 2.500e+03 rev/1.331e+13 0.00 6.808e+04 / ch3o+ch3oh = ch2oh+ch3oh 3.000e+11 0.00 4.074e+03 rev/1.549e+05 1.68 1.050e+04 / ch3oh+oh = ch3o+h2o 1.000e+06 2.10 4.967e+02 rev/8.981e+06 2.08 1.738e+04 / c2h5+h = ch3+ch3 3.610e+13 0.00 0.000e+00 rev/5.446e+16 -1.03 1.698e+04 / c2h3+o2 = ch2o+hco 1.700e+29 -5.31 6.500e+03 rev/1.657e+29 -5.31 9.305e+04 / c2h6 = c2h5+h 2.783e+21 -1.56 1.038e+05 rev/3.610e+13 0.00 0.000e+00 / c2h5oh(+m) = ch2oh+ch3(+m) 5.710e+23 -1.68 9.441e+04 ! rev/1.307e+17 -0.49 9.163e+03 / low/3.1100e+85 -1.8840e+01 1.1310e+05 / troe/5.0e-01 5.5e+02 8.25e+02 6.1e+03 / h/1./ h2/2./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/2.0/ hco/1./ co2/3.0/ c2h5oh(+m) = c2h5+oh(+m) 2.400e+23 -1.62 9.954e+04 ! rev/3.097e+18 -1.06 5.610e+03 / low/5.1100e+85 -1.8800e+01 1.1877e+05 / troe/5.0e-01 6.5e+02 8.0e+02 1.0e+15 / h/1./ h2/2./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/2.0/ hco/1./ co2/3./ c2h5oh(+m) = c2h4+h2o(+m) 2.790e+13 0.09 6.614e+04 ! rev/8.858e+10 0.45 5.706e+04 / low/2.5700e+83 -1.8850e+01 8.6453e+04 / troe/7.0e-01 3.5e+02 8.0e+02 3.8e+03 / h/1./ h2/1./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/1./ hco/1./ co2/1./ c2h5oh(+m) = ch3cho+h2(+m) 7.240e+11 0.10 9.101e+04 low/4.4600e+87 -1.9420e+01 1.1559e+05 / ! rev/2.342e+08 0.77 7.357e+04 / troe/9.0e-01 9.0e+02 1.1e+03 3.5e+03 / h/1./ h2/1./ o/1./ o2/1./ oh/1./ h2o/5./ n2/1./ co/1./ hco/1./ co2/1./ c2h5oh+o2 = pc2h4oh+ho2 2.000e+13 0.00 5.280e+04 rev/3.470e+08 0.32 -1.105e+03 / c2h5oh+o2 = sc2h4oh+ho2 1.500e+13 0.00 5.015e+04 rev/1.079e+09 0.63 -5.040e+02 / c2h5oh+oh = pc2h4oh+h2o 1.740e+11 0.27 6.000e+02 rev/7.196e+08 0.26 1.933e+04 / c2h5oh+oh = sc2h4oh+h2o 4.640e+11 0.15 0.000e+00 rev/7.957e+09 0.45 2.199e+04 / c2h5oh+h = pc2h4oh+h2 1.230e+07 1.80 5.098e+03 rev/1.175e+04 1.79 8.677e+03 / c2h5oh+h = sc2h4oh+h2 2.580e+07 1.65 2.827e+03 rev/1.022e+05 1.95 9.657e+03 / c2h5oh+ho2 = pc2h4oh+h2o2 1.230e+04 2.55 1.575e+04 rev/3.019e+02 2.21 3.021e+03 / c2h5oh+ho2 = sc2h4oh+h2o2 8.200e+03 2.55 1.075e+04 rev/8.348e+02 2.53 1.272e+03 / c2h5oh+ho2 = c2h5o+h2o2 2.500e+12 0.00 2.400e+04 rev/1.514e+14 -1.80 3.800e+04 / c2h5oh+o = pc2h4oh+oh 9.410e+07 1.70 5.459e+03 rev/3.947e+04 1.69 6.943e+03 / c2h5oh+o = sc2h4oh+oh 1.880e+07 1.85 1.824e+03 rev/3.270e+04 2.15 6.559e+03 / c2h5oh+ch3 = pc2h4oh+ch4 1.330e+02 3.18 9.362e+03 rev/3.319e+00 3.17 1.342e+04 / c2h5oh+ch3 = sc2h4oh+ch4 4.440e+02 2.90 7.690e+03 rev/4.594e+01 3.20 1.500e+04 / 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 1.293e+12 -0.37 2.685e+04 rev/9.930e+11 0.00 -9.600e+02 / sc2h4oh+m = ch3cho+h+m 1.000e+14 0.00 2.500e+04 rev/8.166e+12 0.37 7.300e+02 / c2h4+ch3 = c2h3+ch4 6.620e+00 3.70 9.500e+03 rev/1.440e+00 4.02 5.472e+03 / ch3co(+m) = ch3+co(+m) 3.000e+12 0.00 1.672e+04 ! rev/9.623e+11 -0.13 9.778e+03 / low/1.2000e+15 0.0e+00 1.2518e+04 / ch3cho = ch3+hco 2.614e+15 0.15 8.055e+04 rev/2.000e+13 0.00 0.000e+00 / ch3cho+o2 = ch3co+ho2 3.010e+13 0.00 3.915e+04 rev/8.552e+10 0.32 -1.940e+03 / ch3cho+oh = ch3co+h2o 2.000e+06 1.80 1.300e+03 rev/1.354e+06 1.79 3.285e+04 / ch3cho+h = ch3co+h2 1.340e+13 0.00 3.300e+03 rev/2.096e+12 -0.01 1.969e+04 / ch3cho+o = ch3co+oh 5.940e+12 0.00 1.868e+03 rev/4.080e+11 -0.01 1.617e+04 / ch3cho+ho2 = ch3co+h2o2 3.010e+12 0.00 1.193e+04 rev/1.210e+13 -0.34 1.201e+04 / ch3cho+ch3 = ch3co+ch4 2.608e+06 1.78 5.911e+03 rev/1.066e+07 1.77 2.279e+04 / c2h4+o2 = c2h3+ho2 4.000e+13 0.00 5.820e+04 rev/4.939e+13 -0.50 1.368e+03 / ch2o+m = co+h2+m 1.826e+32 -4.42 8.712e+04 rev/5.070e+27 -3.42 8.435e+04 / c2h4+ch3o = c2h3+ch3oh 1.200e+11 0.00 6.750e+03 rev/1.000e+10 0.00 9.000e+03 / h2o2+h = h2+ho2 4.820e+13 0.00 7.950e+03 rev/1.875e+12 0.33 2.426e+04 / hco+o = co2+h 3.000e+13 0.00 0.000e+00 rev/9.677e+15 0.00 1.102e+05 / ch3+m = ch2+h+m 1.968e+16 0.00 9.252e+04 rev/2.107e+11 1.00 -1.962e+04 / ch3+h = ch2+h2 9.000e+13 0.00 1.510e+04 rev/1.818e+13 0.00 1.040e+04 / ch3+oh = ch2+h2o 3.000e+06 2.00 2.500e+03 rev/2.623e+06 2.00 1.296e+04 / ch+ch4 = c2h4+h 6.000e+13 0.00 0.000e+00 rev/3.573e+14 0.00 5.548e+04 / ch3oh(+m) = ch2oh+h(+m) 2.690e+16 -0.08 9.894e+04 ! rev/1.528e+06 2.58 -3.420e+02 / low/2.3400e+40 -6.3300e+00 1.0310e+05 / troe/7.73e-01 6.93e+02 5.333e+03 1.0+100 / ch3co+h = ch2co+h2 2.000e+13 0.00 1.000e-10 rev/7.270e+09 0.00 8.304e+04 / ch3co+o = ch2co+oh 2.000e+13 0.00 1.000e-10 rev/7.270e+09 0.00 8.304e+04 / ch3co+ch3 = ch2co+ch4 5.000e+13 0.00 1.000e-10 rev/7.270e+09 0.00 8.304e+04 / c2h4+o = ch2cho+h 3.390e+06 1.88 1.790e+02 rev/9.481e+06 1.79 1.605e+04 / c2h5+o = ch3cho+h 5.000e+13 0.00 0.000e+00 rev/9.000e+13 0.00 7.268e+04 / c2h6+ch = c2h5+ch2 1.100e+14 0.00 -2.600e+02 rev/3.829e+10 0.56 4.400e+02 / ch2oh+ch2o = ch3oh+hco 1.292e-01 4.56 6.596e+03 rev/9.630e+03 2.90 1.311e+04 / c2h5oh+oh = c2h5o+h2o 7.460e+11 0.30 1.634e+03 rev/3.956e+13 -0.14 1.852e+04 / c2h5oh+h = c2h5o+h2 1.500e+07 1.60 3.038e+03 rev/1.837e+08 1.17 4.772e+03 / c2h5oh+o = c2h5o+oh 1.580e+07 2.00 4.448e+03 rev/8.500e+07 1.56 4.087e+03 / c2h5oh+ch3 = c2h5o+ch4 1.340e+02 2.92 7.452e+03 rev/4.288e+04 2.48 9.666e+03 / sc2h4oh+o2 = ch3cho+ho2 3.810e+06 2.00 1.641e+03 rev/1.066e+08 1.70 2.733e+04 / c2h5o+o2 = ch3cho+ho2 4.280e+10 0.00 1.097e+03 rev/3.872e+08 0.44 3.188e+04 / h2o2+o2 = ho2+ho2 1.839e+14 -0.66 3.955e+04 rev/1.300e+11 0.00 -1.629e+03 / dup h2o2+oh = h2o+ho2 5.800e+14 0.00 9.560e+03 rev/9.771e+13 0.33 4.102e+04 / dup c2h5o2 = c2h5+o2 4.930e+50 -11.50 4.225e+04 rev/1.090e+48 -11.54 1.022e+04 / ch3o2+m = ch3+o2+m 4.343e+27 -3.42 3.047e+04 rev/5.440e+25 -3.30 0.000e+00 / ch3o2h = ch3o+oh 6.310e+14 0.00 4.230e+04 rev/1.166e+11 0.60 -1.771e+03 / c2h5o2h = c2h5o+oh 6.310e+14 0.00 4.230e+04 rev/1.012e+08 1.48 -3.887e+03 / c2h5o+m = ch3+ch2o+m 1.350e+38 -6.96 2.380e+04 rev/6.442e+36 -6.99 1.685e+04 / ch3o2+ch2o = ch3o2h+hco 1.990e+12 0.00 1.167e+04 rev/8.504e+12 -0.50 7.009e+03 / c2h5o2+ch2o = c2h5o2h+hco 1.990e+12 0.00 1.167e+04 rev/6.411e+12 -0.47 6.967e+03 / c2h4+ch3o2 = c2h3+ch3o2h 1.130e+13 0.00 3.043e+04 rev/3.000e+12 0.00 1.150e+04 / c2h4+c2h5o2 = c2h3+c2h5o2h 1.130e+13 0.00 3.043e+04 rev/3.000e+12 0.00 1.150e+04 / ch4+ch3o2 = ch3+ch3o2h 1.810e+11 0.00 1.848e+04 rev/3.708e+11 -0.50 -1.327e+03 / ch4+c2h5o2 = ch3+c2h5o2h 1.810e+11 0.00 1.848e+04 rev/2.796e+11 -0.47 -1.369e+03 / ch3oh+ch3o2 = ch2oh+ch3o2h 1.810e+12 0.00 1.371e+04 rev/1.038e+08 1.16 2.542e+03 / ch3oh+c2h5o2 = ch2oh+c2h5o2h 1.810e+12 0.00 1.371e+04 rev/7.824e+07 1.19 2.500e+03 / c2h5+ho2 = c2h5o+oh 3.200e+13 0.00 0.000e+00 rev/3.075e+15 -0.32 2.749e+04 / ch3o2+ch3 = ch3o+ch3o 7.000e+12 0.00 -1.000e+03 rev/2.971e+16 -0.93 2.831e+04 / ch3o2+c2h5 = ch3o+c2h5o 7.000e+12 0.00 -1.000e+03 rev/6.569e+16 -0.90 3.126e+04 / ch3o2+ho2 = ch3o2h+o2 1.750e+10 0.00 -3.275e+03 rev/5.156e+13 -0.83 3.488e+04 / ch3oh+o2 = ch2oh+ho2 2.050e+13 0.00 4.490e+04 rev/3.989e+05 1.99 -4.424e+03 / c2h5o2+ho2 = c2h5o2h+o2 1.750e+10 0.00 -3.275e+03 rev/3.887e+13 -0.79 3.484e+04 / ch3o2+ch3o2 = ch2o+ch3oh+o2 3.110e+14 -1.61 -1.051e+03 rev/0.000e+00 0.00 0.000e+00 / ch3o2+ch3o2 = o2+ch3o+ch3o 1.400e+16 -1.61 1.860e+03 rev/0.000e+00 0.00 0.000e+00 / c2h6+ch3o2 = c2h5+ch3o2h 1.700e+13 0.00 2.046e+04 rev/7.500e+11 0.00 1.280e+03 / c2h6+c2h5o2 = c2h5+c2h5o2h 1.700e+13 0.00 2.046e+04 rev/7.500e+11 0.00 1.280e+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 1.250e+10 0.00 1.890e+04 rev/0.000e+00 0.00 0.000e+00 / c2h5o2 = c2h4o2h 5.640e+47 -11.44 3.732e+04 rev/6.990e+48 -12.22 2.585e+04 / c2h4o2h = c2h4o1,2+oh 4.250e+22 -4.18 2.235e+04 rev/0.000e+00 0.00 0.000e+00 / ch3co3 = ch3co+o2 4.732e+19 -1.93 2.590e+04 rev/1.200e+11 0.00 -1.100e+03 / ch3co2+m = ch3+co2+m 4.400e+15 0.00 1.050e+04 rev/9.648e+12 0.20 2.104e+04 / ch3co3h = ch3co2+oh 5.010e+14 0.00 4.015e+04 rev/1.738e+08 1.57 1.305e+03 / ch3co3+ho2 = ch3co3h+o2 1.750e+10 0.00 -3.275e+03 rev/4.000e+12 -0.30 5.270e+04 / c2h5o+m = ch3cho+h+m 1.160e+35 -5.89 2.527e+04 rev/3.063e+30 -4.78 6.100e+03 / h2o2+ch3co3 = ho2+ch3co3h 2.410e+12 0.00 9.936e+03 rev/3.894e+11 0.35 2.473e+04 / ch4+ch3co3 = ch3+ch3co3h 1.810e+11 0.00 1.848e+04 rev/2.877e+10 0.03 1.649e+04 / c2h4+ch3co3 = c2h3+ch3co3h 1.130e+13 0.00 3.043e+04 rev/3.189e+15 -0.80 2.957e+04 / c2h6+ch3co3 = c2h5+ch3co3h 1.700e+13 0.00 2.046e+04 rev/1.727e+10 0.59 2.264e+04 / ch2o+ch3co3 = hco+ch3co3h 1.990e+12 0.00 1.167e+04 rev/6.598e+11 0.03 2.483e+04 / ch3o2+ch3cho = ch3o2h+ch3co 3.010e+12 0.00 1.193e+04 rev/2.519e+13 -0.51 8.991e+03 / ch3cho+ch3co3 = ch3co+ch3co3h 3.010e+12 0.00 1.193e+04 rev/1.955e+12 0.02 2.681e+04 / c2h4o2h = c2h4+ho2 9.290e+30 -6.10 1.993e+04 rev/1.879e+25 -4.48 1.166e+04 / c2h4+ch3o2 = c2h4o1,2+ch3o 2.820e+12 0.00 1.711e+04 rev/0.000e+00 0.00 0.000e+00 / c2h4+c2h5o2 = c2h4o1,2+c2h5o 2.820e+12 0.00 1.711e+04 rev/0.000e+00 0.00 0.000e+00 / c2h4o1,2 = ch3+hco 3.630e+13 0.00 5.720e+04 rev/1.482e+06 1.00 2.420e+02 / c2h4o1,2 = ch3cho 2.342e+16 -1.15 -1.619e+04 rev/1.250e+11 0.00 7.400e+03 / c2h4o1,2+oh = c2h3o1,2+h2o 1.780e+13 0.00 3.610e+03 rev/4.815e+12 -0.98 3.923e+04 / c2h4o1,2+h = c2h3o1,2+h2 8.000e+13 0.00 9.680e+03 rev/4.998e+12 -0.98 3.014e+04 / c2h4o1,2+ho2 = c2h3o1,2+h2o2 1.130e+13 0.00 3.043e+04 rev/1.814e+13 -1.30 3.458e+04 / c2h4o1,2+ch3o2 = c2h3o1,2+ch3o2h 1.130e+13 0.00 3.043e+04 rev/3.778e+13 -1.48 3.156e+04 / c2h4o1,2+c2h5o2 = c2h3o1,2+c2h5o2h 1.130e+13 0.00 3.043e+04 rev/2.849e+13 -1.44 3.152e+04 / c2h4o1,2+ch3 = c2h3o1,2+ch4 1.070e+12 0.00 1.183e+04 rev/1.746e+12 -0.98 3.277e+04 / c2h4o1,2+ch3o = c2h3o1,2+ch3oh 1.200e+11 0.00 6.750e+03 rev/3.614e+09 -0.95 2.548e+04 / ch3cho+oh = ch3+hocho 3.000e+15 -1.08 0.000e+00 rev/5.350e+19 -1.68 1.198e+05 / c2h3o1,2 = ch3co 8.500e+14 0.00 1.400e+04 rev/1.136e+10 2.11 3.352e+04 / c2h3o1,2 = ch2cho 1.000e+14 0.00 1.400e+04 rev/1.233e+11 1.71 2.830e+04 / ch2cho = ch2co+h 3.094e+15 -0.26 5.082e+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 / ocho+m = h+co2+m 5.110e+21 -2.14 2.042e+04 rev/1.328e+20 -1.74 2.320e+04 / hcco+o2 = co2+hco 2.400e+11 0.00 -8.540e+02 rev/1.474e+14 0.00 1.336e+05 / ch3cho+oh = ch2cho+h2o 1.720e+05 2.40 8.150e+02 rev/6.181e+08 1.25 8.984e+04 / ch2co+oh = ch2oh+co 2.966e+19 -1.66 4.970e+02 rev/7.500e+13 0.00 2.900e+04 / ch3+o2 = ch2o+oh 7.470e+11 0.00 1.425e+04 rev/7.778e+11 0.00 6.777e+04 / c2h4+h2 = ch3+ch3 3.767e+12 0.83 8.471e+04 rev/1.000e+14 0.00 3.200e+04 / ch3+oh = ch2[s]+h2o 2.650e+13 0.00 2.186e+03 rev/3.236e+10 0.89 1.211e+03 / c2h4+ho2 = c2h4o1,2+oh 2.230e+12 0.00 1.719e+04 rev/3.518e+17 -1.16 3.967e+04 / c2h5o2 = c2h4+ho2 3.370e+55 -13.42 4.467e+04 rev/1.290e+50 -12.28 2.130e+04 / c2h4o2h = c2h5+o2 2.150e+37 -8.21 2.802e+04 rev/2.420e+35 -8.03 8.312e+03 / ch3o+ch3 = ch2o+ch4 2.400e+13 0.00 0.000e+00 rev/8.270e+14 0.02 8.693e+04 / ch2oh+ho2 = hoch2o+oh 1.000e+13 0.00 0.000e+00 rev/1.531e+12 -1.99 -9.411e+03 / hoch2o = ch2o+oh 2.665e+12 -2.10 -2.127e+04 rev/4.500e+15 -1.10 0.000e+00 / hoch2o = hocho+h 1.000e+14 0.00 1.490e+04 rev/3.283e+16 1.54 5.171e+04 / hocho+m = co+h2o+m 2.300e+13 0.00 5.000e+04 rev/1.422e+10 0.46 4.684e+04 / hocho+m = co2+h2+m 1.500e+16 0.00 5.700e+04 rev/2.399e+14 0.46 6.102e+04 / hocho = hco+oh 4.593e+18 -0.46 1.083e+05 rev/1.000e+14 0.00 0.000e+00 / ch2o+ocho = hco+hocho 5.600e+12 0.00 1.360e+04 rev/8.584e+11 0.04 2.675e+04 / ocho+ho2 = hocho+o2 3.500e+10 0.00 -3.275e+03 rev/3.699e+12 -0.29 5.269e+04 / ocho+h2o2 = hocho+ho2 2.400e+12 0.00 1.000e+04 rev/1.793e+11 0.36 2.479e+04 / 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 = 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 / 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 4.000e+13 0.00 0.000e+00 rev/5.429e+15 -0.89 1.565e+04 / ch2[s]+c2h6 = ch3+c2h5 1.200e+14 0.00 0.000e+00 rev/1.041e+14 -0.33 1.982e+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/2.482e+17 -0.89 1.613e+04 / ch2[s]+h = ch+h2 3.000e+13 0.00 0.000e+00 rev/1.509e+16 -0.89 1.442e+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/3.194e+18 -0.89 8.785e+04 / ch2[s]+co2 = ch2o+co 3.000e+12 0.00 0.000e+00 rev/2.852e+15 -0.89 6.552e+04 / ch2[s]+ch3 = c2h4+h 2.000e+13 0.00 0.000e+00 rev/2.671e+15 -0.06 6.884e+04 / ch2[s]+ch2co = c2h4+co 1.600e+14 0.00 0.000e+00 rev/4.596e+15 -0.06 1.056e+05 / c2h3+o2 = ch2cho+o 3.500e+14 -0.61 5.260e+03 rev/2.589e+12 0.12 6.459e+03 / ! ********* C3 reactions **************** c3h5-s = c2h2+ch3 9.598e+39 -8.17 4.203e+04 rev / 1.610e+40 -8.58 2.033e+04 / c2h2+ch3 = c3h4-p+h 1.211e+17 -1.20 1.668e+04 rev / 1.000e+14 0.00 4.000e+03 / c3h5-a = c2h2+ch3 2.397e+48 -9.90 8.208e+04 rev / 2.610e+46 -9.82 3.695e+04 / c3h6 = c2h3+ch3 2.730e+62 -13.28 1.232e+05 rev / 4.712e+59 -13.19 2.954e+04 / c2h2+ch3 = c3h4-a+h 6.740e+19 -2.08 3.159e+04 rev / 1.149e+16 -0.70 1.579e+04 / c3h6 = c3h5-a+h 2.010e+61 -13.26 1.185e+05 rev / 4.887e+56 -12.25 2.808e+04 / c3h6+o => ch2co+ch3+h 2.500e+07 1.76 7.600e+01 c3h6+o = c2h5+hco 1.580e+07 1.76 -1.216e+03 rev / 1.402e+05 1.88 2.651e+04 / c3h6+o => ch3chco+h+h 2.500e+07 1.76 7.600e+01 c3h6 = c3h5-s+h 7.710e+69 -16.09 1.400e+05 rev / 1.217e+63 -14.60 2.616e+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+oh = c3h5-a+h2o 3.120e+06 2.00 -2.980e+02 rev / 6.194e+06 2.01 3.188e+04 / c3h6+oh = c3h5-s+h2o 2.110e+06 2.00 2.778e+03 rev / 2.719e+04 2.49 1.153e+04 / 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 = ch3+c2h4 2.284e+14 -0.55 2.840e+04 rev / 4.100e+11 0.00 7.204e+03 / nc3h7 = h+c3h6 2.667e+15 -0.64 3.682e+04 rev / 1.000e+13 0.00 2.500e+03 / nc3h7+o2 = c3h6+ho2 3.000e+11 0.00 3.000e+03 rev / 2.000e+11 0.00 1.750e+04 / c3h6+oh = c3h5-t+h2o 1.110e+06 2.00 1.451e+03 rev / 3.276e+03 2.69 1.231e+04 / c3h6+o = c3h5-a+oh 5.240e+11 0.70 5.884e+03 rev / 1.055e+11 0.71 2.082e+04 / c3h6+o = c3h5-s+oh 1.200e+11 0.70 8.959e+03 rev / 1.569e+08 1.19 4.600e+02 / c3h6+o = c3h5-t+oh 6.030e+10 0.70 7.632e+03 rev / 1.805e+07 1.39 1.243e+03 / c3h6+h = c3h5-a+h2 1.730e+05 2.50 2.492e+03 rev / 7.933e+04 2.51 1.952e+04 / c3h6+o2 = c3h5-s+ho2 2.000e+12 0.00 6.290e+04 rev / 1.081e+08 0.82 -9.840e+02 / c3h6+h = c2h4+ch3 4.830e+33 -5.81 1.850e+04 rev / 2.313e+33 -5.90 3.162e+04 / ic3h7 = h+c3h6 8.569e+18 -1.57 4.034e+04 rev / 1.300e+13 0.00 1.560e+03 / ic3h7+h = c2h5+ch3 2.000e+13 0.00 0.000e+00 !fix rhs, was c3h6+h2 rev / 4.822e+09 0.69 1.209e+04 / ic3h7+o2 = c3h6+ho2 4.500e+11 0.00 5.020e+03 rev / 2.000e+11 0.00 1.750e+04 / c3h8 = ch3+c2h5 7.900e+22 -1.80 8.863e+04 rev / 3.659e+14 -0.36 9.890e+02 / c3h8+o2 = ic3h7+ho2 4.000e+13 0.00 4.750e+04 rev / 2.080e+12 0.00 0.000e+00 / c3h8+o2 = nc3h7+ho2 4.000e+13 0.00 4.750e+04 rev / 2.080e+12 0.00 0.000e+00 / h+c3h8 = h2+ic3h7 1.300e+06 2.40 4.471e+03 rev / 4.709e+05 2.15 1.218e+04 / h+c3h8 = h2+nc3h7 1.880e+05 2.75 6.280e+03 rev / 2.756e+01 3.44 9.530e+03 / c3h8+o = ic3h7+oh 2.810e+13 0.00 5.200e+03 rev / 1.870e+12 0.00 9.607e+03 / c3h8+o = nc3h7+oh 1.130e+14 0.00 7.850e+03 rev / 7.530e+12 0.00 1.226e+04 / c3h8+oh = nc3h7+h2o 1.054e+10 0.97 1.586e+03 rev / 6.931e+09 0.97 2.325e+04 / c3h8+oh = ic3h7+h2o 4.670e+07 1.61 -3.500e+01 rev / 3.071e+07 1.61 2.163e+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 3.980e+11 0.00 9.500e+03 rev / 1.585e+12 0.00 1.648e+04 / ch3+c3h8 = ch4+nc3h7 1.290e+12 0.00 1.160e+04 rev / 5.129e+12 0.00 1.858e+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 = ic3h7+c3h6 2.000e+11 0.00 1.610e+04 rev / 3.980e+10 0.00 9.700e+03 / c3h8+c3h5-a = nc3h7+c3h6 7.940e+11 0.00 2.050e+04 rev / 1.000e+11 0.00 9.800e+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 / ch3coch3 = ch3co+ch3 1.219e+23 -1.99 8.395e+04 rev / 1.000e+13 0.00 0.000e+00 / ch3coch3+oh = ch3coch2+h2o 1.054e+10 0.97 1.586e+03 rev / 6.931e+09 0.97 2.325e+04 / ch3coch3+h = ch3coch2+h2 5.628e+07 2.00 7.700e+03 rev / 9.000e+12 0.00 1.450e+05 / ch3coch3+o = ch3coch2+oh 1.130e+14 0.00 7.850e+03 rev / 7.500e+12 0.00 1.230e+04 / 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 1.000e+11 0.00 7.000e+03 rev / 1.000e+10 0.00 9.000e+03 / ch3coch2 = ch2co+ch3 1.000e+14 0.00 3.100e+04 rev / 1.000e+11 0.00 6.000e+03 / ch3coch3+o2 = ch3coch2+ho2 1.200e+14 0.00 4.600e+04 rev / 2.000e+12 0.00 2.000e+03 / ch3coch3+ho2 = ch3coch2+h2o2 1.700e+13 0.00 2.046e+04 rev / 1.000e+11 0.00 8.000e+03 / c3h6+o2 = c3h5-t+ho2 1.400e+12 0.00 6.070e+04 rev / 1.734e+07 1.01 -1.074e+03 / c3h2+o2 => hcco+co+h 5.000e+13 0.00 0.000e+00 c3h6+ch3co3 = c3h5-a+ch3co3h 3.240e+11 0.00 1.490e+04 rev / 2.000e+10 0.00 1.500e+04 / c2h3co = c2h3+co 2.040e+14 -0.40 3.145e+04 rev / 1.510e+11 0.00 4.810e+03 / c2h3cho+oh = c2h3co+h2o 9.240e+06 1.50 -9.620e+02 rev / 1.439e+07 1.53 3.645e+04 / c2h3cho+h = c2h3co+h2 1.340e+13 0.00 3.300e+03 rev / 4.820e+12 0.03 2.556e+04 / c2h3cho+o = c2h3co+oh 5.940e+12 0.00 1.868e+03 rev / 9.384e+11 0.03 2.203e+04 / c2h3cho+ho2 = c2h3co+h2o2 3.010e+12 0.00 1.193e+04 rev / 2.783e+13 -0.30 1.788e+04 / c2h3cho+ch3 = c2h3co+ch4 2.608e+06 1.78 5.911e+03 rev / 2.451e+07 1.81 2.865e+04 / c2h3cho+ch3o2 = c2h3co+ch3o2h 3.010e+12 0.00 1.193e+04 rev / 5.794e+13 -0.47 1.486e+04 / c3h5o = c2h3cho+h 1.000e+14 0.00 2.910e+04 rev / 7.714e+11 0.48 1.775e+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 / c3h5-a+ho2 = c3h5o+oh 7.000e+12 0.00 -1.000e+03 rev / 2.041e+13 -0.16 1.226e+04 / c3h5-a+ch3o2 = c3h5o+ch3o 7.000e+12 0.00 -1.000e+03 rev / 1.994e+15 -0.74 1.702e+04 / c3h6+ho2 = c3h6o1-2+oh 1.290e+12 0.00 1.490e+04 rev / 1.000e-10 0.00 0.000e+00 / c3h6+ch3o2 = c3h5-a+ch3o2h 3.240e+11 0.00 1.490e+04 rev / 2.000e+10 0.00 1.500e+04 / c3h6o1-2 = c2h4+ch2o 6.000e+14 0.00 6.000e+04 rev / 2.970e+11 0.00 5.000e+04 / c3h6o1-2+oh => ch2o+c2h3+h2o 5.000e+12 0.00 0.000e+00 c3h6o1-2+h => ch2o+c2h3+h2 2.630e+07 2.00 5.000e+03 c3h6o1-2+o => ch2o+c2h3+oh 8.430e+13 0.00 5.200e+03 c3h6o1-2+ho2 => ch2o+c2h3+h2o2 1.000e+13 0.00 1.500e+04 c3h6o1-2+ch3o2 => ch2o+c2h3+ch3o2h 1.000e+13 0.00 1.900e+04 c3h6o1-2+ch3 => ch2o+c2h3+ch4 2.000e+11 0.00 1.000e+04 nc3h7o = c2h5+ch2o 1.394e+16 -0.87 1.977e+04 rev / 1.000e+11 0.00 1.190e+04 / ic3h7o = ch3+ch3cho 3.845e+17 -1.25 2.049e+04 rev / 1.500e+11 0.00 1.290e+04 / ic3h7o = ch3coch3+h 2.000e+14 0.00 2.150e+04 rev / 7.888e+12 0.25 6.810e+03 / ic3h7o+o2 = ch3coch3+ho2 9.090e+09 0.00 3.900e+02 rev / 1.000e+11 0.00 3.200e+04 / nc3h7+ho2 = nc3h7o+oh 7.000e+12 0.00 -1.000e+03 rev / 1.767e+15 -0.44 2.698e+04 / ic3h7+ho2 = ic3h7o+oh 7.000e+12 0.00 -1.000e+03 rev / 1.098e+13 0.23 2.700e+04 / ch3o2+nc3h7 = ch3o+nc3h7o 7.000e+12 0.00 -1.000e+03 rev / 1.725e+17 -1.02 3.174e+04 / ch3o2+ic3h7 = ch3o+ic3h7o 7.000e+12 0.00 -1.000e+03 rev / 1.072e+15 -0.35 3.176e+04 / ch3o2+c3h8 = ch3o2h+nc3h7 1.700e+13 0.00 2.046e+04 rev / 5.000e+11 0.00 6.500e+03 / ch3o2+c3h8 = ch3o2h+ic3h7 2.000e+12 0.00 1.700e+04 rev / 5.000e+11 0.00 6.500e+03 / c2h5o2+c3h8 = c2h5o2h+nc3h7 1.700e+13 0.00 2.046e+04 rev / 5.000e+11 0.00 6.500e+03 / c2h5o2+c3h8 = c2h5o2h+ic3h7 2.000e+12 0.00 1.700e+04 rev / 5.000e+11 0.00 6.500e+03 / ch3coch2+ho2=ch3coch2o+oh 7.000e+12 0.00 -1.000e+03 ! Analogy with c3h7+ho2 ch3coch2o = ch3co+ch2o 4.159e+16 -1.03 1.396e+04 rev / 1.000e+11 0.00 1.190e+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 / c3h5-t+o2 = c3h4-a+ho2 1.890e+30 -5.59 1.554e+04 rev / 1.569e+31 -5.82 2.661e+04 / c3h6+o2 = c3h5-a+ho2 4.000e+12 0.00 3.990e+04 rev / 3.332e+10 0.34 -5.560e+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 / c3h5-t = c2h2+ch3 2.163e+10 -8.31 4.511e+04 rev / 1.610e+10 -8.58 2.033e+04 / c3h5-a+ho2 => c2h3+ch2o+oh 1.000e-18 0.00 0.000e+00 c3h5-a+h = c3h4-a+h2 1.810e+13 0.00 0.000e+00 rev / 1.230e+13 0.12 4.723e+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 = c2h3cho+oh 2.470e+13 -0.44 2.302e+04 rev / 1.903e+14 -0.80 7.488e+04 / 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+o2 = ch3coch2+o 3.810e+17 -1.36 5.580e+03 rev / 2.000e+11 0.00 1.750e+04 / 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 / 1.175e+11 0.30 3.800e+01 / c3h4-a+ho2 = ch2co+ch2+oh 4.000e+12 0.00 1.900e+04 rev / 1.000e+00 0.00 0.000e+00 / c3h3+h = c3h2+h2 5.000e+13 0.00 0.000e+00 rev / 3.853e+10 0.38 4.600e+03 / c3h4-a+oh = c3h3+h2o 1.000e+07 2.00 1.000e+03 rev / 7.003e+06 1.97 3.452e+04 / c3h4-a+o = c2h4+co 7.800e+12 0.00 1.600e+03 rev / 8.280e+13 -0.21 1.248e+05 / c3h2+oh = c2h2+hco 5.000e+13 0.00 0.000e+00 rev / 2.907e+20 -1.39 7.852e+04 / c3h5-a = c3h4-a+h 6.663e+15 -0.43 6.322e+04 rev / 2.400e+11 0.69 3.007e+03 / c3h5-t = c3h4-a+h 3.508e+14 -0.44 4.089e+04 rev / 8.500e+12 0.00 2.000e+03 / c3h4-a+h = c3h3+h2 2.000e+07 2.00 5.000e+03 rev / 3.235e+06 1.97 2.336e+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 = c3h3+ho2 2.000e+13 0.00 4.160e+04 rev / 2.354e+11 0.14 7.800e+01 / 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 / 2.805e+07 1.81 3.212e+04 / c3h4-p+o = c3h3+oh 7.650e+08 1.50 8.600e+03 rev / 2.177e+08 1.31 2.247e+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 = hcco+ch3 9.600e+08 1.00 0.000e+00 rev / 1.643e+10 -0.20 2.409e+04 / c3h5-t = c3h4-p+h 1.075e+15 -0.60 3.849e+04 rev / 6.500e+12 0.00 2.000e+03 / c3h5-s = c3h4-p+h 4.187e+15 -0.79 3.748e+04 rev / 5.800e+12 0.00 3.100e+03 / c3h4-p+h = c3h3+h2 2.000e+07 2.00 5.000e+03 rev / 1.296e+07 1.81 2.096e+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 / c3h5-a+o2 = c3h4-a+ho2 2.180e+21 -2.85 3.076e+04 rev / 2.690e+19 -2.40 2.050e+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 => c2h2+ch2o+oh 9.720e+29 -5.71 2.145e+04 c3h6+h = c3h5-s+h2 8.040e+05 2.50 1.228e+04 rev / 2.393e+03 2.99 5.876e+03 / c3h5-t+o2 = ch2o+ch3co 3.710e+25 -3.96 7.043e+03 rev / 1.872e+27 -4.43 1.012e+05 / 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 / c3h6+h = c3h5-t+h2 4.050e+05 2.50 9.794e+03 rev / 2.761e+02 3.19 5.500e+03 / c3h6 = c3h5-t+h 5.620e+71 -16.58 1.393e+05 rev / 2.032e+64 -14.89 2.755e+04 / c3h6oh = c3h6+oh 9.365e+12 0.01 2.712e+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 / !****** PHOSPHORUS MECHANISM ************************** !****** Small oxides mechanism *** po2+oh+m = hopo2+m 3.200e+25 -2.28 2.850e+02 ! Twa*20 h2o/16/ h2/2.5/ po3+h+m = hopo2+m 4.800e+25 -2.37 1.430e+03 ! Twa*10 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 hopo+oh = po[oh]2 3.000e+11 0.00 0.000e+00 !co+oh Baulch /3 po[oh]2+h = hpo2+h2o 4.000e+19 -2.0 0.000e+00 !Glaude est. 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+oh=ch2o+oh po[oh]2+h = hopo2+h2 5.000e+12 0.00 0.000e+00 !Melius/Pitz est; Tsang87 gives ! ch2oh+h=ch2o+h2 of 6.0e12 ! po[oh]2+h = hopo2+h2 4.000e+13 0.00 0.000e+00 !Glaude est. 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 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 !Twa*15 h2o/16/ h2/2.5/ ! 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 ! 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 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. 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 / 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 / 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 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+m = hpo2+m 1.460e+24 -2.04 6.450e+02 !Twa*15/10 h2o/16/ h2/2.5/ 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 / 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]2 = po[ome]2+ch3 9.862e+14 0.45 9.095e+04 rev/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]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 / po[oh]me = hopo+ch3 2.130e+17 -1.13 3.255e+04 rev/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 / 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 * 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 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 *** 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 !**** DIMP mechanism ************************* pome[oipr]2 = po[oh]me[oipr]+c3h6 2.000e13 0.0 4.120e+04 pomeoipr[ochch3]+ch3 = pome[oipr]2 5.000e12 0.0 0.0 pome[oipr]o+ic3h7 = pome[oipr]2 5.000e12 0.0 0.0 pome[oipr]2+o2 = pomeoipr[otc3h6]+ho2 1.400e11 0.0 4.800e+04 pome[oipr]2+o2 = pomeoipr[opc3h6]+ho2 8.400e13 0.0 5.280e+04 pome[oipr]2+o2 = po[oipr]2[ch2]+ho2 2.100e13 0.0 5.660e+04 pome[oipr]2+h = pomeoipr[otc3h6]+h2 4.800e08 1.5 4.280e+03 pome[oipr]2+h = pomeoipr[opc3h6]+h2 2.800e09 1.5 7.400e+03 pome[oipr]2+h = po[oipr]2[ch2]+h2 7.200e08 1.5 1.065e+04 pome[oipr]2+o = pomeoipr[otc3h6]+oh 3.400e08 1.5 2.200e+03 pome[oipr]2+o = pomeoipr[opc3h6]+oh 2.000e09 1.5 5.800e+03 pome[oipr]2+o = po[oipr]2[ch2]+oh 5.000e08 1.5 9.475e+03 pome[oipr]2+oh = pomeoipr[otc3h6]+h2o 2.400e06 2.0 -1.500e+03 pome[oipr]2+oh = pomeoipr[opc3h6]+h2o 1.440e07 2.0 9.000e+02 pome[oipr]2+oh = po[oipr]2[ch2]+h2o 3.600e06 2.0 3.450e+03 pome[oipr]2+ch3 = pomeoipr[otc3h6]+ch4 1.620e06 1.87 7.480e+03 pome[oipr]2+ch3 = pomeoipr[opc3h6]+ch4 9.800e06 1.87 1.060e+04 pome[oipr]2+ch3 = po[oipr]2[ch2]+ch4 2.400e06 1.87 1.736e+04 pome[oipr]2+ho2 = pomeoipr[otc3h6]+h2o2 1.000e12 0.0 1.736e+04 pome[oipr]2+ho2 = pomeoipr[opc3h6]+h2o2 6.000e12 0.0 2.110e+04 pome[oipr]2+ho2 = po[oipr]2[ch2]+h2o2 1.500e12 0.0 2.532e+04 po[oipr]2[ch2] = pomeoipr[opc3h6] 6.000e11 0.0 1.410e+04 po[oipr]2[ch2] = pomeoipr[otc3h6] 6.000e11 0.0 1.812e+04 pomeoipr[ochch3] = ch3cho+pome[oipr] 2.000e13 0.0 3.895e+04 pome[oipr] = ch3po2+ic3h7 2.000e13 0.0 3.600e+04 pome[oipr]o = ch3po2+ch3cho+ch3 2.000e13 0.0 3.500e+04 pomeoipr[otc3h6] = pome[oipr]+ch3coch3 2.000e13 0.0 3.770e+04 pomeoipr[opc3h6] = pome[oipr]o+c3h6 2.000e13 0.0 3.510e+04 pomeoipr[otc3h6]+h = pome[oipr]2 1.500e14 0.0 0.000e+00 pomeoipr[opc3h6]+h = pome[oipr]2 1.500e14 0.0 0.000e+00 pome[oipr]o+h = po[oh]me[oipr] 1.500e14 0.0 0.000e+00 !pome[oipr]+h = !pome[oipr]2+h = po[oh]me[oipr]+ic3h7 5.000e12 0.0 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. pome[oipr]2+oh = po[oh][oipr]2+ch3 1.000e12 0.0 2.000e+03 po[oh]me[oipr] = c3h6+po[oh]2me 1.000e13 0.0 4.120e+04 po[oh]me[oipr] = ch3po2+ic3h7oh 3.500e13 0.0 4.300e+04 po[oh]me[oipr]+h = po[oh]me[otc3h6]+h2 2.400e08 1.5 4.280e+03 po[oh]me[oipr]+h = po[oh]me[opc3h6]+h2 1.400e09 1.5 7.400e+03 po[oh]me[oipr]+h = pooh[oipr][ch2]+h2 7.200e08 1.5 1.065e+04 po[oh]me[oipr]+o = po[oh]me[otc3h6]+oh 1.700e08 1.5 2.200e+03 po[oh]me[oipr]+o = po[oh]me[opc3h6]+oh 1.000e09 1.5 5.800e+03 po[oh]me[oipr]+o = pooh[oipr][ch2]+oh 5.000e08 1.5 9.475e+03 po[oh]me[oipr]+oh = po[oh]me[otc3h6]+h2o 1.200e06 2.0 -1.500e+03 po[oh]me[oipr]+oh = po[oh]me[opc3h6]+h2o 7.200e06 2.0 9.000e+02 po[oh]me[oipr]+oh = pooh[oipr][ch2]+h2o 3.600e06 2.0 3.450e+03 po[oh]me[oipr]+ch3 = po[oh]me[otc3h6]+ch4 8.100e05 1.87 7.480e+03 po[oh]me[oipr]+ch3 = po[oh]me[opc3h6]+ch4 4.900e06 1.87 1.060e+04 po[oh]me[oipr]+ch3 = pooh[oipr][ch2]+ch4 2.400e06 1.87 1.736e+04 po[oh]me[oipr]+ho2 = po[oh]me[otc3h6]+h2o2 5.000e11 0.0 1.736e+04 po[oh]me[oipr]+ho2 = po[oh]me[opc3h6]+h2o2 3.000e12 0.0 2.110e+04 po[oh]me[oipr]+ho2 = pooh[oipr][ch2]+h2o2 1.500e12 0.0 2.532e+04 pooh[oipr][ch2] = po[oh]me[opc3h6] 3.000e11 0.0 1.410e+04 pooh[oipr][ch2] = po[oh]me[otc3h6] 3.000e11 0.0 1.812e+04 po[oh]me[otc3h6] = ch3coch3+po[oh]me 2.000e13 0.0 3.770e+04 po[oh]me[opc3h6] = po[oh]meo+c3h6 2.000e13 0.0 3.640e+04 po[oh]meo = ch3+hopo2 2.000e13 0.0 2.900e+04 po[oh]me[otc3h6]+h=po[oh]me[oipr] 1.500e14 0.0 0.000e+00 po[oh]me[opc3h6]+h=po[oh]me[oipr] 1.500e14 0.0 0.000e+00 pooh[oipr][ch2]+h =po[oh]me[oipr] 1.500e14 0.0 0.000e+00 !po[oh]me[oipr]+h = po[oh]2me+ic3h7 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[oh]me[oipr]+oh = po[oh]2[oipr]+ch3 1.000e12 0.0 2.000e+03 po[oh][oipr]2 = po[oh]2[oipr]+c3h6 2.000e13 0.0 4.120e+04 po[oh][oipr]2 = ipropo2+ic3h7oh 7.000e13 0.0 4.300e+04 po[oh]2[oipr] = po[oh]3+c3h6 1.000e13 0.0 4.120e+04 po[oh]2[oipr] = hopo2+ic3h7oh 7.000e13 0.0 4.300e+04 po[oh]2[oipr] = h2o+ipropo2 5.000e13 0.0 4.500e+04 ipropo2 = hopo2+c3h6 2.000e13 0.0 4.120e+04 !*** Sarin Mechanism ******************** pofme[oipr] = pof[oh]me+c3h6 1.000e13 0.0 4.120e+04 pofme[ochch3]+ch3 = pofme[oipr] 5.000e12 0.0 0.0 pofmeo+ic3h7 = pofme[oipr] 5.000e12 0.0 0.0 pofme[oipr]+o2 = pofme[otc3h6]+ho2 7.000e10 0.0 4.800e+04 pofme[oipr]+o2 = pofme[opc3h6]+ho2 4.200e13 0.0 5.280e+04 pofme[oipr]+o2 = pof[oipr][ch2]+ho2 2.100e13 0.0 5.660e+04 pofme[oipr]+h = pofme[otc3h6]+h2 2.400e08 1.5 4.280e+03 pofme[oipr]+h = pofme[opc3h6]+h2 1.400e09 1.5 7.400e+03 pofme[oipr]+h = pof[oipr][ch2]+h2 7.200e08 1.5 1.065e+04 pofme[oipr]+o = pofme[otc3h6]+oh 1.700e08 1.5 2.200e+03 pofme[oipr]+o = pofme[opc3h6]+oh 1.000e09 1.5 5.800e+03 pofme[oipr]+o = pof[oipr][ch2]+oh 5.000e08 1.5 9.475e+03 pofme[oipr]+oh = pofme[otc3h6]+h2o 1.200e06 2.0 -1.500e+03 pofme[oipr]+oh = pofme[opc3h6]+h2o 7.200e06 2.0 9.000e+02 pofme[oipr]+oh = pof[oipr][ch2]+h2o 3.600e06 2.0 3.450e+03 pofme[oipr]+ch3 = pofme[otc3h6]+ch4 8.100e05 1.87 7.480e+03 pofme[oipr]+ch3 = pofme[opc3h6]+ch4 4.900e06 1.87 1.060e+04 pofme[oipr]+ch3 = pof[oipr][ch2]+ch4 2.400e06 1.87 1.736e+04 pofme[oipr]+ho2 = pofme[otc3h6]+h2o2 5.000e11 0.0 1.736e+04 pofme[oipr]+ho2 = pofme[opc3h6]+h2o2 3.000e12 0.0 2.110e+04 pofme[oipr]+ho2 = pof[oipr][ch2]+h2o2 1.500e12 0.0 2.532e+04 pofme[oipr]+h = hf+pome[oipr] 2.200e13 0.0 2.650e+04 pof[oipr][ch2] = pofme[opc3h6] 3.000e11 0.0 1.410e+04 pof[oipr][ch2] = pofme[otc3h6] 3.000e11 0.0 1.812e+04 pofme[ochch3] = ch3cho+pofme 2.000e13 0.0 3.895e+04 pofmeo = fpo2+ch3 2.000e13 0.0 4.180e+04 pofme = fpo+ch3 2.000e13 0.0 2.840e+04 pofme[otc3h6] = pofme+ch3coch3 2.000e13 0.0 4.140e+04 pofme[opc3h6] = pofmeo+c3h6 2.000e13 0.0 3.110e+04 pofme[otc3h6]+h = pofme[oipr] 1.500e14 0.0 0.0 pofme[opc3h6]+h = pofme[oipr] 1.500e14 0.0 0.0 !pofme[oipr]+h = pof[oh]me+ic3h7 5.000e12 0.0 5.000e+03 ! remove h additions to the "O" on P=O since Melius calcs show this does not happen. pofme[oipr]+oh = pof[oh][oipr]+ch3 1.000e12 0.0 2.000e+03 pof[oh]me = ch3po2+hf 2.500e13 0.0 5.340e+04 pof[oh]me+h = pofmeo+h2 2.200e08 1.6 1.932e+04 pof[oh]me+oh = pofmeo+h2o 1.800e05 2.0 2.600e+03 pof[oh]me+o = pofmeo+oh 3.800e13 0.0 1.841e+04 pof[oh]me+h = po[oh]me+hf 2.200e13 0.0 2.640e+04 !pof[oh]me+h = pf[oh]2+ch3 neglig. pof[oh]me+oh = pof[oh]2+ch3 1.000e12 0.0 2.000e+03 pof[oh][oipr] = pof[oh]2+c3h6 1.000e13 0.0 4.120e+04 pof[oh][oipr] = fpo2+ic3h7oh 3.500e13 0.0 5.420e+04 pof[oh][oipr]+h = pof[oh][otc3h6]+h2 2.400e08 1.5 4.280e+03 pof[oh][oipr]+h = pof[oh][opc3h6]+h2 1.400e09 1.5 7.400e+03 pof[oh][oipr]+o = pof[oh][otc3h6]+oh 1.700e08 1.5 2.200e+03 pof[oh][oipr]+o = pof[oh][opc3h6]+oh 1.000e09 1.5 5.800e+03 pof[oh][oipr]+oh = pof[oh][otc3h6]+h2o 1.200e06 2.0 -1.500e+03 pof[oh][oipr]+oh = pof[oh][opc3h6]+h2o 7.200e06 2.0 9.000e+02 pof[oh][oipr]+ch3 = pof[oh][otc3h6]+ch4 8.100e05 1.87 7.480e+03 pof[oh][oipr]+ch3 = pof[oh][opc3h6]+ch4 4.900e06 1.87 1.060e+04 pof[oh][oipr]+ho2 = pof[oh][otc3h6]+h2o2 5.000e11 0.0 1.736e+04 pof[oh][oipr]+ho2 = pof[oh][opc3h6]+h2o2 3.000e12 0.0 2.110e+04 pof[oh][oipr]+h = po[oh][oipr]+hf 2.200e13 0.0 2.600e+04 pof[oh][otc3h6] = ch3coch3+pof[oh] 2.000e13 0.0 3.790e+04 pof[oh][opc3h6] = pof[oh]o+c3h6 2.000e13 0.0 2.110e+04 h+fpo2 = pof[oh] 5.000e12 0.0 5.000e+03 oh+fpo = pof[oh] 3.000e11 0.0 0.000e+01 oh+fpo2 = pof[oh]o 1.000e12 0.0 2.000e+03 pof[oh]+h = pofh[oh] 1.500e14 0.0 0.000e+00 pof[oh]+oh = pof[oh]2 1.000e13 0.0 0.000e+00 pof[oh]+o = pof[oh]o 5.000e13 0.0 0.000e+00 pof[oh]o+h = pof[oh]2 1.500e14 0.0 0.000e+00 pof[oh]2 = hf+hopo2 2.500e13 0.0 5.590e+04 pof[oh]2 = h2o+fpo2 5.000e13 0.0 5.250e+04 pofh[oh] = hf+hpo2 2.500e13 0.0 5.330e+04 !pofh[oh] = hf+hopo ??? f+po2 = fpo2 1.000e13 0.0 0.000e+00 o+fpo = fpo2 1.000e13 0.0 0.000e+00 fpo2+h = hf+po2 2.200e13 0.0 2.087e+04 fpo2+o = o2+fpo 5.000e12 0.0 1.500e+04 f+po = fpo 1.000e13 0.0 0.000e+00 fpo+h = hf+po 2.200e13 0.0 2.392e+04 !****** Meca H/F************************ hf + m = h + f+m 3.12e13 0.00 99320. !81BAU/DUX (2500-6500K) (fit) h2 + f = h + hf 2.70e12 0.50 630. !83COH/WES (200-700K) (fit) oh + f = o + hf 2.00e13 0.00 0. !96BUR/ZAC (upper-limit) ho2 + f = o2 + hf 2.89e12 0.50 0. !96BUR/ZAC 83WAL/WAG (fit) h2o + f = oh + hf 1.30e09 1.50 0. !96BUR/ZAC 83WAL/WAG (fit) h2o2 + f = ho2 + hf 1.73e12 0.50 0. !96BUR/ZAC 83WAL/WAG ( end