diff --git a/Cantera/cxx/demos/flamespeed/flamespeed_blessed_0.csv b/Cantera/cxx/demos/flamespeed/flamespeed_blessed_0.csv index 0d068f5c1..370816ad8 100644 --- a/Cantera/cxx/demos/flamespeed/flamespeed_blessed_0.csv +++ b/Cantera/cxx/demos/flamespeed/flamespeed_blessed_0.csv @@ -1,70 +1,72 @@ - Flame speed (mixture-averaged ) = 3.873e-01 m/s - Flame speed (multicomponent ) = 3.922e-01 m/s - Flame speed (multicomponent + Soret) = 3.922e-01 m/s + Flame speed (mixture-averaged ) = 3.461e-01 m/s + Flame speed (multicomponent ) = 3.516e-01 m/s + Flame speed (multicomponent + Soret) = 3.516e-01 m/s Grid, Temperature, Uvec, CO, CO2 - 0.000e+00, 3.000e+02, 3.922e-01, 4.970e-11, 2.546e-12 - 1.145e-03, 3.000e+02, 3.922e-01, 1.122e-09, 7.472e-11 - 2.291e-03, 3.000e+02, 3.922e-01, 2.534e-08, 2.190e-09 - 2.863e-03, 3.000e+02, 3.922e-01, 2.334e-07, 2.570e-08 - 3.436e-03, 3.002e+02, 3.926e-01, 2.686e-06, 3.818e-07 - 3.722e-03, 3.008e+02, 3.936e-01, 1.381e-05, 2.446e-06 - 4.008e-03, 3.044e+02, 3.989e-01, 8.416e-05, 1.891e-05 - 4.152e-03, 3.127e+02, 4.105e-01, 2.561e-04, 6.905e-05 - 4.223e-03, 3.241e+02, 4.261e-01, 5.033e-04, 1.555e-04 - 4.295e-03, 3.477e+02, 4.581e-01, 1.032e-03, 3.712e-04 - 4.331e-03, 3.683e+02, 4.859e-01, 1.515e-03, 5.942e-04 - 4.366e-03, 3.982e+02, 5.262e-01, 2.230e-03, 9.581e-04 - 4.402e-03, 4.399e+02, 5.824e-01, 3.251e-03, 1.527e-03 - 4.420e-03, 4.662e+02, 6.179e-01, 3.930e-03, 1.931e-03 - 4.438e-03, 4.968e+02, 6.592e-01, 4.736e-03, 2.435e-03 - 4.456e-03, 5.318e+02, 7.065e-01, 5.681e-03, 3.052e-03 - 4.474e-03, 5.714e+02, 7.600e-01, 6.778e-03, 3.800e-03 - 4.492e-03, 6.155e+02, 8.197e-01, 8.037e-03, 4.694e-03 - 4.509e-03, 6.641e+02, 8.856e-01, 9.467e-03, 5.750e-03 - 4.527e-03, 7.171e+02, 9.576e-01, 1.108e-02, 6.983e-03 - 4.545e-03, 7.742e+02, 1.035e+00, 1.288e-02, 8.409e-03 - 4.563e-03, 8.353e+02, 1.119e+00, 1.487e-02, 1.004e-02 - 4.581e-03, 9.000e+02, 1.207e+00, 1.706e-02, 1.190e-02 - 4.607e-03, 1.000e+03, 1.344e+00, 2.056e-02, 1.498e-02 - 4.633e-03, 1.106e+03, 1.489e+00, 2.443e-02, 1.858e-02 - 4.647e-03, 1.161e+03, 1.564e+00, 2.655e-02, 2.063e-02 - 4.660e-03, 1.216e+03, 1.641e+00, 2.874e-02, 2.284e-02 - 4.673e-03, 1.272e+03, 1.717e+00, 3.100e-02, 2.519e-02 - 4.686e-03, 1.327e+03, 1.793e+00, 3.329e-02, 2.770e-02 - 4.699e-03, 1.382e+03, 1.869e+00, 3.558e-02, 3.036e-02 - 4.712e-03, 1.435e+03, 1.943e+00, 3.785e-02, 3.316e-02 - 4.725e-03, 1.487e+03, 2.015e+00, 4.002e-02, 3.608e-02 - 4.738e-03, 1.536e+03, 2.083e+00, 4.206e-02, 3.912e-02 - 4.751e-03, 1.583e+03, 2.147e+00, 4.391e-02, 4.226e-02 - 4.764e-03, 1.625e+03, 2.206e+00, 4.551e-02, 4.547e-02 - 4.777e-03, 1.665e+03, 2.260e+00, 4.680e-02, 4.875e-02 - 4.791e-03, 1.699e+03, 2.308e+00, 4.774e-02, 5.206e-02 - 4.804e-03, 1.730e+03, 2.350e+00, 4.832e-02, 5.538e-02 - 4.817e-03, 1.757e+03, 2.386e+00, 4.853e-02, 5.869e-02 - 4.830e-03, 1.779e+03, 2.416e+00, 4.838e-02, 6.196e-02 - 4.843e-03, 1.798e+03, 2.441e+00, 4.791e-02, 6.517e-02 - 4.856e-03, 1.814e+03, 2.462e+00, 4.718e-02, 6.830e-02 - 4.869e-03, 1.827e+03, 2.479e+00, 4.623e-02, 7.132e-02 - 4.882e-03, 1.838e+03, 2.493e+00, 4.514e-02, 7.422e-02 - 4.895e-03, 1.847e+03, 2.504e+00, 4.396e-02, 7.699e-02 - 4.908e-03, 1.855e+03, 2.514e+00, 4.272e-02, 7.962e-02 - 4.921e-03, 1.862e+03, 2.522e+00, 4.149e-02, 8.210e-02 - 4.935e-03, 1.869e+03, 2.529e+00, 4.027e-02, 8.442e-02 - 4.948e-03, 1.875e+03, 2.535e+00, 3.909e-02, 8.660e-02 - 4.974e-03, 1.885e+03, 2.547e+00, 3.690e-02, 9.050e-02 - 5.000e-03, 1.894e+03, 2.557e+00, 3.497e-02, 9.388e-02 - 5.039e-03, 1.907e+03, 2.570e+00, 3.254e-02, 9.804e-02 - 5.078e-03, 1.918e+03, 2.582e+00, 3.058e-02, 1.014e-01 - 5.156e-03, 1.938e+03, 2.604e+00, 2.781e-02, 1.060e-01 - 5.312e-03, 1.969e+03, 2.640e+00, 2.485e-02, 1.109e-01 - 5.625e-03, 2.013e+03, 2.692e+00, 2.234e-02, 1.150e-01 - 5.938e-03, 2.046e+03, 2.730e+00, 2.083e-02, 1.174e-01 - 6.250e-03, 2.070e+03, 2.759e+00, 1.966e-02, 1.192e-01 - 6.875e-03, 2.103e+03, 2.797e+00, 1.792e-02, 1.220e-01 - 7.500e-03, 2.127e+03, 2.824e+00, 1.655e-02, 1.242e-01 - 8.750e-03, 2.156e+03, 2.857e+00, 1.469e-02, 1.271e-01 - 1.000e-02, 2.174e+03, 2.878e+00, 1.339e-02, 1.292e-01 - 1.250e-02, 2.195e+03, 2.900e+00, 1.185e-02, 1.316e-01 - 1.500e-02, 2.207e+03, 2.914e+00, 1.090e-02, 1.331e-01 - 2.000e-02, 2.218e+03, 2.926e+00, 1.002e-02, 1.345e-01 - 2.100e-02, 2.218e+03, 2.926e+00, 1.002e-02, 1.345e-01 + 0.000e+00, 3.000e+02, 3.516e-01, 4.128e-11, 2.311e-12 + 1.202e-03, 3.000e+02, 3.516e-01, 8.802e-10, 6.402e-11 + 2.404e-03, 3.000e+02, 3.516e-01, 1.877e-08, 1.771e-09 + 3.005e-03, 3.000e+02, 3.517e-01, 1.640e-07, 1.969e-08 + 3.606e-03, 3.001e+02, 3.519e-01, 1.785e-06, 2.764e-07 + 3.907e-03, 3.005e+02, 3.525e-01, 8.762e-06, 1.686e-06 + 4.057e-03, 3.015e+02, 3.538e-01, 2.548e-05, 5.897e-06 + 4.207e-03, 3.046e+02, 3.577e-01, 8.402e-05, 2.392e-05 + 4.358e-03, 3.147e+02, 3.702e-01, 2.839e-04, 9.894e-05 + 4.433e-03, 3.280e+02, 3.863e-01, 5.577e-04, 2.218e-04 + 4.508e-03, 3.547e+02, 4.184e-01, 1.118e-03, 5.131e-04 + 4.546e-03, 3.771e+02, 4.453e-01, 1.611e-03, 8.017e-04 + 4.583e-03, 4.087e+02, 4.834e-01, 2.319e-03, 1.256e-03 + 4.621e-03, 4.518e+02, 5.352e-01, 3.304e-03, 1.944e-03 + 4.640e-03, 4.786e+02, 5.674e-01, 3.945e-03, 2.421e-03 + 4.658e-03, 5.093e+02, 6.044e-01, 4.696e-03, 3.005e-03 + 4.677e-03, 5.441e+02, 6.463e-01, 5.566e-03, 3.711e-03 + 4.696e-03, 5.830e+02, 6.933e-01, 6.564e-03, 4.554e-03 + 4.715e-03, 6.261e+02, 7.453e-01, 7.697e-03, 5.549e-03 + 4.733e-03, 6.733e+02, 8.024e-01, 8.973e-03, 6.710e-03 + 4.752e-03, 7.245e+02, 8.644e-01, 1.040e-02, 8.052e-03 + 4.771e-03, 7.795e+02, 9.311e-01, 1.198e-02, 9.590e-03 + 4.790e-03, 8.381e+02, 1.002e+00, 1.371e-02, 1.134e-02 + 4.809e-03, 9.000e+02, 1.077e+00, 1.560e-02, 1.331e-02 + 4.832e-03, 9.831e+02, 1.178e+00, 1.821e-02, 1.613e-02 + 4.856e-03, 1.070e+03, 1.285e+00, 2.106e-02, 1.935e-02 + 4.868e-03, 1.115e+03, 1.339e+00, 2.258e-02, 2.115e-02 + 4.880e-03, 1.160e+03, 1.395e+00, 2.416e-02, 2.306e-02 + 4.892e-03, 1.206e+03, 1.451e+00, 2.577e-02, 2.509e-02 + 4.904e-03, 1.252e+03, 1.507e+00, 2.741e-02, 2.723e-02 + 4.928e-03, 1.343e+03, 1.618e+00, 3.065e-02, 3.177e-02 + 4.940e-03, 1.387e+03, 1.672e+00, 3.225e-02, 3.422e-02 + 4.952e-03, 1.430e+03, 1.725e+00, 3.378e-02, 3.677e-02 + 4.964e-03, 1.472e+03, 1.776e+00, 3.522e-02, 3.941e-02 + 4.976e-03, 1.511e+03, 1.824e+00, 3.652e-02, 4.212e-02 + 4.982e-03, 1.530e+03, 1.848e+00, 3.712e-02, 4.350e-02 + 4.988e-03, 1.548e+03, 1.870e+00, 3.767e-02, 4.491e-02 + 4.994e-03, 1.566e+03, 1.891e+00, 3.816e-02, 4.632e-02 + 5.000e-03, 1.583e+03, 1.912e+00, 3.861e-02, 4.774e-02 + 5.010e-03, 1.609e+03, 1.943e+00, 3.921e-02, 5.007e-02 + 5.020e-03, 1.633e+03, 1.973e+00, 3.965e-02, 5.242e-02 + 5.039e-03, 1.674e+03, 2.023e+00, 4.001e-02, 5.709e-02 + 5.059e-03, 1.708e+03, 2.063e+00, 3.971e-02, 6.170e-02 + 5.068e-03, 1.722e+03, 2.080e+00, 3.935e-02, 6.397e-02 + 5.078e-03, 1.735e+03, 2.095e+00, 3.886e-02, 6.620e-02 + 5.098e-03, 1.756e+03, 2.119e+00, 3.754e-02, 7.049e-02 + 5.117e-03, 1.772e+03, 2.137e+00, 3.594e-02, 7.453e-02 + 5.137e-03, 1.786e+03, 2.152e+00, 3.422e-02, 7.830e-02 + 5.156e-03, 1.797e+03, 2.164e+00, 3.247e-02, 8.178e-02 + 5.176e-03, 1.807e+03, 2.174e+00, 3.077e-02, 8.496e-02 + 5.195e-03, 1.816e+03, 2.183e+00, 2.918e-02, 8.785e-02 + 5.234e-03, 1.831e+03, 2.198e+00, 2.636e-02, 9.279e-02 + 5.312e-03, 1.858e+03, 2.225e+00, 2.220e-02, 9.988e-02 + 5.391e-03, 1.880e+03, 2.247e+00, 1.936e-02, 1.047e-01 + 5.469e-03, 1.899e+03, 2.267e+00, 1.738e-02, 1.080e-01 + 5.625e-03, 1.930e+03, 2.299e+00, 1.505e-02, 1.119e-01 + 5.781e-03, 1.955e+03, 2.325e+00, 1.358e-02, 1.143e-01 + 5.938e-03, 1.975e+03, 2.346e+00, 1.251e-02, 1.160e-01 + 6.250e-03, 2.005e+03, 2.378e+00, 1.101e-02, 1.184e-01 + 6.563e-03, 2.027e+03, 2.401e+00, 9.833e-03, 1.203e-01 + 6.875e-03, 2.044e+03, 2.419e+00, 8.868e-03, 1.218e-01 + 7.500e-03, 2.067e+03, 2.443e+00, 7.435e-03, 1.241e-01 + 8.750e-03, 2.093e+03, 2.469e+00, 5.697e-03, 1.269e-01 + 1.000e-02, 2.108e+03, 2.484e+00, 4.596e-03, 1.286e-01 + 1.250e-02, 2.123e+03, 2.499e+00, 3.508e-03, 1.303e-01 + 1.500e-02, 2.130e+03, 2.506e+00, 2.945e-03, 1.312e-01 + 2.000e-02, 2.136e+03, 2.511e+00, 2.552e-03, 1.318e-01 + 2.100e-02, 2.136e+03, 2.511e+00, 2.552e-03, 1.318e-01 diff --git a/Cantera/cxx/demos/flamespeed/gri30.cti b/Cantera/cxx/demos/flamespeed/gri30.cti new file mode 100644 index 000000000..7520b6ffb --- /dev/null +++ b/Cantera/cxx/demos/flamespeed/gri30.cti @@ -0,0 +1,2123 @@ +# +# Generated from file gri30.inp +# by ck2cti on Mon Aug 25 09:52:57 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gri30", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + kinetics = "GRI30", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +ideal_gas(name = "gri30_mix", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + kinetics = "GRI30", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "gri30_multi", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + kinetics = "GRI30", + transport = "Multi", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.92, + well_depth = 38.00, + polar = 0.79, + rot_relax = 280.00), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) + +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) + +species(name = "C", + atoms = " C:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, + 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, + 8.544388320E+04, 4.531308480E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, + -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, + 8.545129530E+04, 4.801503730E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L11/88" + ) + +species(name = "CH", + atoms = " C:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, + -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, + 7.079729340E+04, 2.084011080E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, + 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, + 7.101243640E+04, 5.484979990E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "TPIS79" + ) + +species(name = "CH2", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, + 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, + 4.600404010E+04, 1.562531850E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, + -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, + 4.626360400E+04, 6.171193240E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH2(S)", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, + 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, + 5.049681630E+04, -7.691189670E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, + -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, + 5.092599970E+04, 8.626501690E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH3", + atoms = " C:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, + 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, + 1.644499880E+04, 1.604564330E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, + -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, + 1.677558430E+04, 8.480071790E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L11/89" + ) + +species(name = "CH4", + atoms = " C:1 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, + 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, + -1.024664760E+04, -4.641303760E+00] ), + NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, + -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, + -9.468344590E+03, 1.843731800E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.75, + well_depth = 141.40, + polar = 2.60, + rot_relax = 13.00), + note = "L 8/88" + ) + +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80), + note = "TPIS79" + ) + +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.76, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10), + note = "L 7/88" + ) + +species(name = "HCO", + atoms = " H:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, + 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, + 3.839564960E+03, 3.394372430E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, + -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, + 4.011918150E+03, 9.798344920E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00), + note = "L12/89" + ) + +species(name = "CH2O", + atoms = " H:2 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, + 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, + -1.430895670E+04, 6.028129000E-01] ), + NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, + -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, + -1.399583230E+04, 1.365632300E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00, + rot_relax = 2.00), + note = "L 8/88" + ) + +species(name = "CH2OH", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, + 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, + -3.193913670E+03, 5.473022430E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, + -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, + -3.242506270E+03, 5.810432150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "GUNL93" + ) + +species(name = "CH3O", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, + 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, + 9.786011000E+02, 1.315217700E+01] ), + NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, + -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, + 1.278325200E+02, 2.929575000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "121686" + ) + +species(name = "CH3OH", + atoms = " C:1 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, + 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, + -2.564276560E+04, -1.504098230E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, + -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, + -2.537487470E+04, 1.450236230E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.63, + well_depth = 481.80, + rot_relax = 1.00), + note = "L 8/88" + ) + +species(name = "C2H", + atoms = " C:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, + -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, + 6.683939320E+04, 6.222964380E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, + -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, + 6.712106500E+04, 6.635894750E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H2", + atoms = " C:2 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, + -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, + 2.642898070E+04, 1.393970510E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, + -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, + 2.593599920E+04, -1.230281210E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H3", + atoms = " C:2 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, + 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, + 3.485984680E+04, 8.510540250E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, + -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, + 3.461287390E+04, 7.787323780E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 1.00), + note = "L 2/92" + ) + +species(name = "C2H4", + atoms = " C:2 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 280.80, + rot_relax = 1.50), + note = "L 1/91" + ) + +species(name = "C2H5", + atoms = " C:2 H:5 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, + 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, + 1.284162650E+04, 4.707209240E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, + -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, + 1.285752000E+04, 1.346243430E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L12/92" + ) + +species(name = "C2H6", + atoms = " C:2 H:6 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, + 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, + -1.152220550E+04, 2.666823160E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, + -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, + -1.142639320E+04, 1.511561070E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L 8/88" + ) + +species(name = "HCCO", + atoms = " H:1 C:2 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, + -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, + 2.005944900E+04, 1.249041700E+01] ), + NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, + -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, + 1.932721500E+04, -3.930259500E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRIC91" + ) + +species(name = "CH2CO", + atoms = " C:2 H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, + -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, + -7.042918040E+03, 1.221564800E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, + -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, + -7.551053110E+03, 6.322472050E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 5/90" + ) + +species(name = "HCCOH", + atoms = " C:2 O:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, + -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, + 8.031614300E+03, 1.387431900E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, + -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, + 7.264626000E+03, -7.601774200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SRI91" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + +species(name = "NH3", + atoms = " N:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, + 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, + -6.741728500E+03, -6.253727700E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, + -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, + -6.544695800E+03, 6.566292800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.92, + well_depth = 481.00, + dipole = 1.47, + rot_relax = 10.00), + note = "J 6/77" + ) + +species(name = "NNH", + atoms = " N:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, + 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, + 2.879197300E+04, 2.977941000E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, + -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, + 2.865069700E+04, 4.470506700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.80, + well_depth = 71.40, + rot_relax = 1.00), + note = "T07/93" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "HNO", + atoms = " H:1 N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, + 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, + 1.154829700E+04, 1.749841700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, + -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, + 1.175058200E+04, 8.606372800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.49, + well_depth = 116.70, + rot_relax = 1.00), + note = "And93" + ) + +species(name = "CN", + atoms = " C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, + 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, + 5.170834000E+04, 3.980499500E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, + 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, + 5.153618800E+04, 2.786760100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.86, + well_depth = 75.00, + rot_relax = 1.00), + note = "HBH92" + ) + +species(name = "HCN", + atoms = " H:1 C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, + -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, + 1.471263300E+04, 8.916441900E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, + -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, + 1.440729200E+04, 1.575460100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "GRI/98" + ) + +species(name = "H2CN", + atoms = " H:2 C:1 N:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, + 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, + 2.863782000E+04, 8.992751100E+00] ), + NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, + -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, + 2.767710900E+04, -4.444478000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "41687" + ) + +species(name = "HCNN", + atoms = " C:1 N:2 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, + -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, + 5.426198400E+04, 1.167587000E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, + -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, + 5.345294100E+04, -5.103050200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRI/94" + ) + +species(name = "HCNO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, + -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, + 1.929902520E+04, 1.073329720E+01] ), + NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, + -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, + 1.796613390E+04, -1.033065990E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HOCN", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, + -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, + -2.826984000E+03, 5.632921620E+00] ), + NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, + -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, + -3.706533310E+03, -6.181678250E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HNCO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, + -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, + -1.558736360E+04, 6.194577270E+00] ), + NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, + -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, + -1.665993440E+04, -8.382247410E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "NCO", + atoms = " N:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, + -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, + 1.468247700E+04, 9.550464600E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, + -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, + 1.400412300E+04, -2.544266000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "EA 93" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + +species(name = "C3H7", + atoms = " C:3 H:7 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, + 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, + 1.063186300E+04, 2.112255900E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, + -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, + 8.298433600E+03, -1.548018000E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 9/84" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +species(name = "CH2CHO", + atoms = " O:1 H:3 C:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, + 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, + 1.521476600E+03, 9.558290000E+00] ), + NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, + -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, + 4.903218000E+02, -5.045251000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SAND86" + ) + +species(name = "CH3CHO", + atoms = " C:2 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, + 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, + -2.157287800E+04, 4.103015900E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, + -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, + -2.259312200E+04, -3.480791700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 8/88" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") + +# Reaction 2 +three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 3 +reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) + +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) + +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) + +# Reaction 6 +reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) + +# Reaction 7 +reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) + +# Reaction 8 +reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) + +# Reaction 9 +reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) + +# Reaction 10 +reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) + +# Reaction 11 +reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) + +# Reaction 12 +falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", + kf = [1.80000E+10, 0, 2385], + kf0 = [6.02000E+14, 0, 3000], + efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") + +# Reaction 13 +reaction( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) + +# Reaction 14 +reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) + +# Reaction 15 +reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) + +# Reaction 16 +reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 17 +reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 18 +reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) + +# Reaction 19 +reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) + +# Reaction 20 +reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) + +# Reaction 21 +reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) + +# Reaction 22 +reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) + +# Reaction 23 +reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) + +# Reaction 24 +reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) + +# Reaction 25 +reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) + +# Reaction 26 +reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) + +# Reaction 27 +reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) + +# Reaction 28 +reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) + +# Reaction 29 +reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) + +# Reaction 30 +reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) + +# Reaction 31 +reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) + +# Reaction 32 +reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) + +# Reaction 33 +three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], + efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") + +# Reaction 34 +reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) + +# Reaction 35 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) + +# Reaction 36 +reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) + +# Reaction 37 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) + +# Reaction 38 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) + +# Reaction 39 +three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], + efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") + +# Reaction 40 +reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) + +# Reaction 41 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) + +# Reaction 42 +reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 0]) + +# Reaction 43 +three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], + efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") + +# Reaction 44 +reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) + +# Reaction 45 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) + +# Reaction 46 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) + +# Reaction 47 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) + +# Reaction 48 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) + +# Reaction 49 +reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 0]) + +# Reaction 50 +falloff_reaction( "H + CH2 (+ M) <=> CH3 (+ M)", + kf = [6.00000E+14, 0, 0], + kf0 = [1.04000E+26, -2.76, 1600], + falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 51 +reaction( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 0]) + +# Reaction 52 +falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)", + kf = [1.39000E+16, -0.534, 536], + kf0 = [2.62000E+33, -4.76, 2440], + falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), + efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 53 +reaction( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) + +# Reaction 54 +falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", + kf = [1.09000E+12, 0.48, -260], + kf0 = [2.47000E+24, -2.57, 425], + falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 55 +reaction( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 0]) + +# Reaction 56 +falloff_reaction( "H + CH2O (+ M) <=> CH2OH (+ M)", + kf = [5.40000E+11, 0.454, 3600], + kf0 = [1.27000E+32, -4.82, 6530], + falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 57 +falloff_reaction( "H + CH2O (+ M) <=> CH3O (+ M)", + kf = [5.40000E+11, 0.454, 2600], + kf0 = [2.20000E+30, -4.8, 5560], + falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 58 +reaction( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) + +# Reaction 59 +falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", + kf = [1.05500E+12, 0.5, 86], + kf0 = [4.36000E+31, -4.65, 5080], + falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 60 +reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 61 +reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) + +# Reaction 62 +reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) + +# Reaction 63 +falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", + kf = [2.43000E+12, 0.515, 50], + kf0 = [4.66000E+41, -7.44, 14080], + falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 64 +reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) + +# Reaction 65 +reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 66 +reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) + +# Reaction 67 +reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) + +# Reaction 68 +reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) + +# Reaction 69 +reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) + +# Reaction 70 +falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", + kf = [1.00000E+17, -1, 0], + kf0 = [3.75000E+33, -4.8, 1900], + falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 71 +falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", + kf = [5.60000E+12, 0, 2400], + kf0 = [3.80000E+40, -7.27, 7220], + falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 72 +falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", + kf = [6.08000E+12, 0.27, 280], + kf0 = [1.40000E+30, -3.86, 3320], + falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 73 +reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) + +# Reaction 74 +falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", + kf = [5.40000E+11, 0.454, 1820], + kf0 = [6.00000E+41, -7.62, 6970], + falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 75 +reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) + +# Reaction 76 +falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", + kf = [5.21000E+17, -0.99, 1580], + kf0 = [1.99000E+41, -7.08, 6685], + falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 77 +reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) + +# Reaction 78 +reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) + +# Reaction 79 +reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) + +# Reaction 80 +reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) + +# Reaction 81 +reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) + +# Reaction 82 +reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 0]) + +# Reaction 83 +falloff_reaction( "H2 + CO (+ M) <=> CH2O (+ M)", + kf = [4.30000E+07, 1.5, 79600], + kf0 = [5.07000E+27, -3.42, 84350], + falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 84 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) + +# Reaction 85 +falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", + kf = [7.40000E+13, -0.37, 0], + kf0 = [2.30000E+18, -0.9, -1700], + falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 86 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) + +# Reaction 87 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') + +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') + +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') + +# Reaction 90 +reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) + +# Reaction 91 +reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) + +# Reaction 92 +reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 93 +reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) + +# Reaction 94 +reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) + +# Reaction 95 +falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)", + kf = [2.79000E+18, -1.43, 1330], + kf0 = [4.00000E+36, -5.92, 3140], + falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 96 +reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) + +# Reaction 97 +reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) + +# Reaction 98 +reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) + +# Reaction 99 +reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) + +# Reaction 100 +reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) + +# Reaction 101 +reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) + +# Reaction 102 +reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 103 +reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 104 +reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) + +# Reaction 105 +reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) + +# Reaction 106 +reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) + +# Reaction 107 +reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) + +# Reaction 108 +reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) + +# Reaction 109 +reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) + +# Reaction 110 +reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) + +# Reaction 111 +reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) + +# Reaction 112 +reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) + +# Reaction 113 +reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) + +# Reaction 114 +reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) + +# Reaction 115 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') + +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') + +# Reaction 117 +reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 118 +reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) + +# Reaction 119 +reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) + +# Reaction 120 +reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) + +# Reaction 121 +reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) + +# Reaction 122 +reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) + +# Reaction 123 +reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) + +# Reaction 124 +reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 125 +reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) + +# Reaction 126 +reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) + +# Reaction 127 +reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) + +# Reaction 128 +reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) + +# Reaction 129 +reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) + +# Reaction 130 +reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 0, 0]) + +# Reaction 131 +falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", + kf = [5.00000E+13, 0, 0], + kf0 = [2.69000E+28, -3.74, 1936], + falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 132 +reaction( "CH + CO2 <=> HCO + CO", [1.90000E+14, 0, 15792]) + +# Reaction 133 +reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) + +# Reaction 134 +reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 135 +reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) + +# Reaction 136 +reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) + +# Reaction 137 +reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) + +# Reaction 138 +reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) + +# Reaction 139 +reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) + +# Reaction 140 +falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", + kf = [8.10000E+11, 0.5, 4510], + kf0 = [2.69000E+33, -5.11, 7095], + falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 141 +reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+13, 0, 0]) + +# Reaction 142 +reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) + +# Reaction 143 +reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) + +# Reaction 144 +reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 0]) + +# Reaction 145 +reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+13, 0, 0]) + +# Reaction 146 +reaction( "CH2(S) + H2 <=> CH3 + H", [7.00000E+13, 0, 0]) + +# Reaction 147 +falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)", + kf = [4.82000E+17, -1.16, 1145], + kf0 = [1.88000E+38, -6.36, 5040], + falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 148 +reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+13, 0, 0]) + +# Reaction 149 +reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) + +# Reaction 150 +reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) + +# Reaction 151 +reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) + +# Reaction 152 +reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 0, 0]) + +# Reaction 153 +reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+13, 0, 0]) + +# Reaction 154 +reaction( "CH2(S) + C2H6 <=> CH3 + C2H5", [4.00000E+13, 0, -550]) + +# Reaction 155 +reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) + +# Reaction 156 +reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) + +# Reaction 157 +reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) + +# Reaction 158 +falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", + kf = [6.77000E+16, -1.18, 654], + kf0 = [3.40000E+41, -7.03, 2762], + falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 159 +reaction( "2 CH3 <=> H + C2H5", [6.84000E+12, 0.1, 10600]) + +# Reaction 160 +reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) + +# Reaction 161 +reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) + +# Reaction 162 +reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) + +# Reaction 163 +reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) + +# Reaction 164 +reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) + +# Reaction 165 +reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) + +# Reaction 166 +reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) + +# Reaction 167 +three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+17, -1, 17000], + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ") + +# Reaction 168 +reaction( "HCO + O2 <=> HO2 + CO", [1.34500E+13, 0, 400]) + +# Reaction 169 +reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) + +# Reaction 170 +reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) + +# Reaction 171 +reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) + +# Reaction 172 +reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) + +# Reaction 173 +reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) + +# Reaction 174 +falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", + kf = [8.00000E+12, 0.44, 86770], + kf0 = [1.58000E+51, -9.3, 97800], + falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 175 +reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+11, 0, 3875]) + +# Reaction 176 +reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) + +# Reaction 177 +reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) + +# Reaction 178 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 179 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 180 +reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) + +# Reaction 181 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 182 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 183 +reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) + +# Reaction 184 +reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) + +# Reaction 185 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 186 +reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+12, 0, -480]) + +# Reaction 187 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 188 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) + +# Reaction 189 +reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) + +# Reaction 190 +reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) + +# Reaction 191 +reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) + +# Reaction 192 +reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) + +# Reaction 193 +reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) + +# Reaction 194 +reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) + +# Reaction 195 +reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) + +# Reaction 196 +reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) + +# Reaction 197 +reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) + +# Reaction 198 +reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) + +# Reaction 199 +reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) + +# Reaction 200 +reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) + +# Reaction 201 +reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) + +# Reaction 202 +reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) + +# Reaction 203 +reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) + +# Reaction 204 +reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) + +# Reaction 205 +three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 206 +reaction( "NNH + O2 <=> HO2 + N2", [5.00000E+12, 0, 0]) + +# Reaction 207 +reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) + +# Reaction 208 +reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) + +# Reaction 209 +reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) + +# Reaction 210 +reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) + +# Reaction 211 +reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 0, 0]) + +# Reaction 212 +three_body_reaction( "H + NO + M <=> HNO + M", [4.48000E+19, -1.32, 740], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 213 +reaction( "HNO + O <=> NO + OH", [2.50000E+13, 0, 0]) + +# Reaction 214 +reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) + +# Reaction 215 +reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) + +# Reaction 216 +reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) + +# Reaction 217 +reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) + +# Reaction 218 +reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) + +# Reaction 219 +reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) + +# Reaction 220 +reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) + +# Reaction 221 +reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) + +# Reaction 222 +reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) + +# Reaction 223 +reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) + +# Reaction 224 +reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) + +# Reaction 225 +reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) + +# Reaction 226 +reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) + +# Reaction 227 +three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 228 +reaction( "NCO + NO <=> N2O + CO", [1.90000E+17, -1.52, 740]) + +# Reaction 229 +reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) + +# Reaction 230 +three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 231 +reaction( "HCN + O <=> NCO + H", [2.03000E+04, 2.64, 4980]) + +# Reaction 232 +reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) + +# Reaction 233 +reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) + +# Reaction 234 +reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) + +# Reaction 235 +reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) + +# Reaction 236 +reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) + +# Reaction 237 +falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", + kf = [3.30000E+13, 0, 0], + kf0 = [1.40000E+26, -3.4, 1900], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 238 +reaction( "H2CN + N <=> N2 + CH2", [6.00000E+13, 0, 400]) + +# Reaction 239 +reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) + +# Reaction 240 +reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) + +# Reaction 241 +falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", + kf = [3.10000E+12, 0.15, 0], + kf0 = [1.30000E+25, -3.16, 740], + falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), + efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 242 +reaction( "CH2 + N2 <=> HCN + NH", [1.00000E+13, 0, 74000]) + +# Reaction 243 +reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) + +# Reaction 244 +reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) + +# Reaction 245 +reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) + +# Reaction 246 +reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) + +# Reaction 247 +reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) + +# Reaction 248 +reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) + +# Reaction 249 +reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 250 +reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 251 +reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 252 +reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 253 +reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 254 +reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 255 +reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) + +# Reaction 256 +reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) + +# Reaction 257 +reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) + +# Reaction 258 +reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) + +# Reaction 259 +reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 260 +reaction( "HCNN + OH <=> H + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 261 +reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) + +# Reaction 262 +reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) + +# Reaction 263 +reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) + +# Reaction 264 +reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) + +# Reaction 265 +reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) + +# Reaction 266 +reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) + +# Reaction 267 +reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) + +# Reaction 268 +reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) + +# Reaction 269 +three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 270 +reaction( "HCNO + H <=> H + HNCO", [2.10000E+15, -0.69, 2850]) + +# Reaction 271 +reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) + +# Reaction 272 +reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) + +# Reaction 273 +reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) + +# Reaction 274 +reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) + +# Reaction 275 +reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) + +# Reaction 276 +reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) + +# Reaction 277 +reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) + +# Reaction 278 +reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) + +# Reaction 279 +reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) + +# Reaction 280 +reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) + +# Reaction 281 +reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) + +# Reaction 282 +reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) + +# Reaction 283 +reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) + +# Reaction 284 +reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) + +# Reaction 285 +reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) + +# Reaction 286 +reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) + +# Reaction 287 +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') + +# Reaction 288 +reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) + +# Reaction 289 +falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", + kf = [1.97000E+12, 0.43, -370], + kf0 = [4.82000E+25, -2.8, 590], + falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 290 +reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) + +# Reaction 291 +reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) + +# Reaction 292 +reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) + +# Reaction 293 +reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) + +# Reaction 294 +reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) + +# Reaction 295 +reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) + +# Reaction 296 +reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) + +# Reaction 297 +reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) + +# Reaction 298 +reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) + +# Reaction 299 +reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) + +# Reaction 300 +reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) + +# Reaction 301 +reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) + +# Reaction 302 +reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) + +# Reaction 303 +reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) + +# Reaction 304 +falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", + kf = [4.86500E+11, 0.422, -1755], + kf0 = [1.01200E+42, -7.63, 3854], + falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 305 +reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) + +# Reaction 306 +reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) + +# Reaction 307 +reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) + +# Reaction 308 +reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) + +# Reaction 309 +reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) + +# Reaction 310 +reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) + +# Reaction 311 +reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) + +# Reaction 312 +falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", + kf = [9.43000E+12, 0, 0], + kf0 = [2.71000E+74, -16.82, 13065], + falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 313 +reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) + +# Reaction 314 +reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) + +# Reaction 315 +reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) + +# Reaction 316 +reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) + +# Reaction 317 +reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) + +# Reaction 318 +falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", + kf = [2.55000E+06, 1.6, 5700], + kf0 = [3.00000E+63, -14.6, 18170], + falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 319 +reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) + +# Reaction 320 +falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", + kf = [3.61300E+13, 0, 0], + kf0 = [4.42000E+61, -13.545, 11357], + falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 321 +reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) + +# Reaction 322 +reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) + +# Reaction 323 +reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) + +# Reaction 324 +reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) + +# Reaction 325 +reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/Cantera/cxx/demos/flamespeed/phi_input.txt b/Cantera/cxx/demos/flamespeed/phi_input.txt new file mode 100644 index 000000000..aede768f1 --- /dev/null +++ b/Cantera/cxx/demos/flamespeed/phi_input.txt @@ -0,0 +1,2 @@ +0.9 + diff --git a/Cantera/cxx/demos/flamespeed/runtest b/Cantera/cxx/demos/flamespeed/runtest index c5d5e0663..882367428 100755 --- a/Cantera/cxx/demos/flamespeed/runtest +++ b/Cantera/cxx/demos/flamespeed/runtest @@ -18,9 +18,7 @@ CANTERA_BIN=${CANTERA_BIN:=../../../bin} ################################################################# -$prog > output_0.txt <<+ -0.9 -+ +$prog > output_0.txt < phi_input.txt retnStat=$? if [ $retnStat != "0" ] then