# # This is the GRI30 Mechanism with thermodynamic data # extended to cover the range 300 to 5000 K for all species. # The standard heats of formation and entropies are the same # as for the original GRI30 thermodynamic data which only covers # the range 300 to 3500 K. I created the file using NASA dataset I obtained # from Bonnie McBride in 1995 and the reference is NASA TM-4513, # which can be downloaded from http://shepherd.caltech.edu/EDL/PublicResources/sdt/thermo.html . # That data is consistent (identical in many cases) to the data used in the published # GRI30 mechanism over the temperature range up to 3500 K but has a higher upper limit. # This file differs slightly from the file currently distributed with Cantera in that some # heats of formation have been adjusted to have the same values as the original # GRI30 thermo data file. # Joe Shepherd 12-21-2018 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", 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", 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", 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, 6000.00], [ 2.932865790E+00, 8.266079670E-04, -1.464023350E-07, 1.541003590E-11, -6.888044320E-16, -8.130655970E+02, -1.024328870E+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, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.547365990E+04, -4.466828530E-01] ), NASA( [ 1000.00, 6000.00], [ 2.500002860E+00, -5.653342140E-09, 3.632517230E-12, -9.199497200E-16, 7.952607460E-20, 2.547365890E+04, -4.466984940E-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, 6000.00], [ 2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12, -4.795536940E-16, 2.922601200E+04, 4.922294570E+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, -2.996734150E-03, 9.847302000E-06, -9.681295080E-09, 3.243728360E-12, -1.063943560E+03, 3.657675730E+00] ), NASA( [ 1000.00, 6000.00], [ 3.660960830E+00, 6.563655230E-04, -1.411494850E-07, 2.057976580E-11, -1.299132480E-15, -1.215977250E+03, 3.415361840E+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, 6000.00], [ 2.838646070E+00, 1.107255860E-03, -2.939149780E-07, 4.205242470E-11, -2.421690920E-15, 3.943958520E+03, 5.844526620E+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, 6000.00], [ 2.677037870E+00, 2.973183290E-03, -7.737696900E-07, 9.443366890E-11, -4.269009590E-15, -2.988589380E+04, 6.882555710E+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, 6000.00], [ 4.172287280E+00, 1.881176470E-03, -3.462774080E-07, 1.946578530E-11, 1.762542940E-16, 6.181029640E+01, 2.957677460E+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, -1.770258178E+04, 3.435050740E+00] ), NASA( [ 1000.00, 6000.00], [ 4.573335370E+00, 4.049840700E-03, -1.294794790E-06, 1.972817100E-10, -1.134028460E-14, -1.800309498E+04, 7.042784880E-01] ) ), 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, 6000.00], [ 2.605582980E+00, -1.959343350E-04, 1.067372190E-07, -1.642393900E-11, 8.187057520E-16, 8.541294430E+04, 4.192386810E+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, 6000.00], [ 2.520906270E+00, 1.765372350E-03, -4.614757050E-07, 5.928854720E-11, -3.347319620E-15, 7.113143630E+04, 7.405321630E+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], [ 3.744848790E+00, 1.179608230E-03, 1.945022640E-06, -2.529325060E-09, 1.124476310E-12, 4.600451374E+04, 1.628501250E+00] ), NASA( [ 1000.00, 6000.00], [ 2.777231660E+00, 3.836634760E-03, -1.348532200E-06, 2.116412550E-10, -1.234456620E-14, 4.628359184E+04, 6.672864290E+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], [ 4.193313250E+000, -2.331051840E-003, 8.156764510E-006, -6.629859810E-009, 1.932331990E-012, 5.049732148E+04, -7.467343100E-001] ), NASA( [ 1000.00, 6000.00], [ 3.135016860E+000, 2.895939260E-003, -8.166680900E-007, 1.135726970E-010, -6.362628350E-015, 5.063514728E+04, 4.060306210E+000] ) ), 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, 6000.00], [ 2.968660330E+00, 5.807175460E-03, -1.977785340E-06, 3.072787520E-10, -1.788538970E-14, 1.653888690E+04, 4.779445030E+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, 6000.00], [ 1.635526430E+00, 1.008427950E-02, -3.369162540E-06, 5.349586670E-10, -3.155188330E-14, -1.000564550E+04, 9.993133260E+00] ) ), 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, 6000.00], [ 3.048485830E+00, 1.351728180E-03, -4.857940750E-07, 7.885364860E-11, -4.698074890E-15, -1.426611710E+04, 6.017097900E+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, 6000.00], [ 4.636594930E+00, 2.741319910E-03, -9.958285310E-07, 1.603730110E-10, -9.161034680E-15, -4.902493410E+04, -1.935348550E+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, 6000.00], [ 3.648962090E+00, 3.080908190E-03, -1.124298760E-06, 1.863080850E-10, -1.139518280E-14, 3.712090480E+03, 5.061474060E+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, 6000.00], [ 3.169526540E+00, 6.193205830E-03, -2.250563770E-06, 3.659756800E-10, -2.201494700E-14, -1.447844440E+04, 6.042094490E+00] ) ), 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, -3.194174307E+03, 5.473022430E+00] ), NASA( [ 1000.00, 6000.00], [ 4.676256390E+00, 6.564060140E-03, -2.265254710E-06, 3.556024810E-10, -2.086261900E-14, -3.581646377E+03, 4.877370050E-01] ) ), 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( [ 200.00, 1000.00], [ 3.265248940E+00, 3.303001170E-03, 1.704939640E-05, -2.271044760E-08, 8.807565200E-12, 7.301802844E+02, 7.425680400E+00] ), NASA( [ 1000.00, 6000.00], [ 4.266765380E+00, 7.853801100E-03, -2.837399430E-06, 4.590396590E-10, -2.744260840E-14, 5.682556938E+01, 3.856374470E-01] ) ), 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, 6000.00], [ 3.601344860E+00, 1.024309540E-02, -3.599855170E-06, 5.725059860E-10, -3.391176400E-14, -2.599719100E+04, 4.705122530E+00] ) ), 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, 6000.00], [ 3.361183950E+00, 4.389897240E-03, -1.627722180E-06, 2.605566630E-10, -1.529393050E-14, 6.704922140E+04, 5.571275420E+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, 6000.00], [ 4.658785040E+00, 4.883965470E-03, -1.608287750E-06, 2.469742260E-10, -1.386056800E-14, 2.575940440E+04, -3.998347720E+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, 6000.00], [ 4.351050550E+00, 7.493300910E-03, -2.643145860E-06, 4.212859060E-10, -2.498961190E-14, 3.415461810E+04, 5.716765290E-01] ) ), 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, 6000.00], [ 3.991827610E+00, 1.048339100E-02, -3.717213850E-06, 5.946285140E-10, -3.536305260E-14, 4.268658190E+03, -2.690521510E-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, 6000.00], [ 4.288005350E+00, 1.243373740E-02, -4.413838290E-06, 7.065269430E-10, -4.203418560E-14, 1.205642000E+04, 8.452996230E-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, 6000.00], [ 4.046666740E+00, 1.535387660E-02, -5.470393210E-06, 8.778262280E-10, -5.231673050E-14, -1.244735120E+04, -9.686836070E-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, 6000.00], [ 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, 6000.00], [ 5.757933070E+00, 6.349114130E-03, -2.258148350E-06, 3.620267330E-10, -2.156512040E-14, -7.978783840E+03, -6.107721500E+00] ) ), 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, 6000.00], [ 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])