units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="N Ar He H O C", species="""N2 AR HE H O2 OH O H2 H2O HO2 H2O2 CO CO2 HCO CH3 CH4 CH2O T-CH2 S-CH2 C2H4 CH3O C2H5 C2H6 CH C2H2 C2H4OOH OC2H3OOH C2H3 CH2CHO C2H4O HCCO CH2CO C2H CH2OH CH3OH CH3CHO CH3CO C2H5OH CH2CH2OH CH3CHOH CH3CH2O C3H4 C3H3 C3H5 C3H6 C3H8 I-C3H7 N-C3H7 C3H6OOH OC3H5OOH C4H10 PC4H9 SC4H9 C4H8 SC4H9O2 C4H8OOH1-3 NC4KET13""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data # Mechanism contains 57 species and 268 reactions. #------------------------------------------------------------------------------- species(name='N2', atoms='N:2', thermo=(NASA([300.00, 1000.00], [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, 3.95037200E+00]), NASA([1000.00, 5000.00], [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, 5.98052800E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='000000') species(name='AR', atoms='Ar:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='000000') species(name='HE', atoms='He:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), transport=gas_transport(geom='atom', diam=2.576, well_depth=10.2), note='000000') species(name='H', atoms='H:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, -4.46682853E-01]), NASA([1000.00, 5000.00], [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, -4.46682914E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='000000') species(name='O2', atoms='O:2', thermo=(NASA([300.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 5000.00], [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, 5.45323129E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='000000') species(name='OH', atoms='H:1 O:1', thermo=(NASA([300.00, 1000.00], [ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06, -5.79853643E-09, 2.06237379E-12, 3.38153812E+03, -6.90432960E-01]), NASA([1000.00, 5000.00], [ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07, 3.05218674E-11, -1.33195876E-15, 3.71885774E+03, 5.70164073E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='000000') species(name='O', atoms='O:1', thermo=(NASA([300.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 5000.00], [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, 4.78433864E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='000000') species(name='H2', atoms='H:2', thermo=(NASA([300.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 5000.00], [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, -3.20502331E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='000000') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([300.00, 1000.00], [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, -8.49032208E-01]), NASA([1000.00, 5000.00], [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, 4.96677010E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='000000') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([300.00, 1000.00], [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, 3.71666245E+00]), NASA([1000.00, 5000.00], [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, 3.78510215E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='000000') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([300.00, 1000.00], [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, 3.43505074E+00]), NASA([1000.00, 5000.00], [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, 2.91615662E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='000000') species(name='CO', atoms='C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, 3.50840928E+00]), NASA([1000.00, 5000.00], [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, 7.81868772E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='000000') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([300.00, 1000.00], [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, 9.90105222E+00]), NASA([1000.00, 5000.00], [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, 2.27163806E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='000000') species(name='HCO', atoms='H:1 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, 3.39437243E+00]), NASA([1000.00, 5000.00], [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, 9.79834492E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='000000') species(name='CH3', atoms='H:3 C:1', thermo=(NASA([300.00, 1000.00], [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, 1.60456433E+00]), NASA([1000.00, 5000.00], [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, 8.48007179E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='000000') species(name='CH4', atoms='H:4 C:1', thermo=(NASA([300.00, 1000.00], [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, -4.64130376E+00]), NASA([1000.00, 5000.00], [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, 1.84373180E+01])), transport=gas_transport(geom='nonlinear', diam=3.746, well_depth=141.4, polar=2.6, rot_relax=13.0), note='000000') species(name='CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, 6.02812900E-01]), NASA([1000.00, 5000.00], [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, 1.36563230E+01])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='000000') species(name='T-CH2', atoms='H:2 C:1', thermo=(NASA([300.00, 1000.00], [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, 1.56253185E+00]), NASA([1000.00, 5000.00], [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, 6.17119324E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='000000') species(name='S-CH2', atoms='H:2 C:1', thermo=(NASA([300.00, 1000.00], [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, -7.69118967E-01]), NASA([1000.00, 5000.00], [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, 8.62650169E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='000000') species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([300.00, 1000.00], [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, 4.09733096E+00]), NASA([1000.00, 5000.00], [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, 1.03053693E+01])), transport=gas_transport(geom='nonlinear', diam=3.496, well_depth=238.4, rot_relax=1.5), note='000000') species(name='CH3O', atoms='H:3 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.30772484E+03, 6.57240864E+00]), NASA([1000.00, 5000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.90139164E+02, -1.96680028E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='000000') species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, 4.70720924E+00]), NASA([1000.00, 5000.00], [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, 1.34624343E+01])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='000000') species(name='C2H6', atoms='H:6 C:2', thermo=(NASA([300.00, 1000.00], [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, 2.66682316E+00]), NASA([1000.00, 5000.00], [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, 1.51156107E+01])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='000000') species(name='CH', atoms='H:1 C:1', thermo=(NASA([300.00, 1000.00], [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, 2.08401108E+00]), NASA([1000.00, 5000.00], [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, 5.48497999E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='000000') species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, 1.39397051E+01]), NASA([1000.00, 5000.00], [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, -1.23028121E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='000000') species(name='C2H4OOH', atoms='H:5 C:2 O:2', thermo=(NASA([300.00, 1000.00], [ 8.13237801E-01, 3.90063400E-02, -3.40643855E-05, 1.55066226E-08, -2.84069840E-12, 2.50785787E+03, 2.49684459E+01]), NASA([1000.00, 5000.00], [ 1.16258666E+01, 1.00826346E-02, -3.47934362E-06, 5.43394220E-10, -3.16569294E-14, -9.10568267E+02, -3.18522902E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='000000') species(name='OC2H3OOH', atoms='H:4 C:2 O:3', thermo=(NASA([300.00, 1000.00], [ 5.52382546E+00, 2.42068306E-02, -1.52898974E-05, 5.01728362E-09, -6.96406358E-13, -3.23406789E+04, 3.57240645E+00]), NASA([1000.00, 5000.00], [ 1.24064339E+01, 9.47233784E-03, -3.28107928E-06, 5.13772211E-10, -2.99872803E-14, -3.49123142E+04, -3.39479874E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='000000') species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, 8.51054025E+00]), NASA([1000.00, 5000.00], [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, 7.78732378E+00])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=265.3, rot_relax=1.0), note='000000') species(name='CH2CHO', atoms='H:3 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.01340010E+00, 2.26814670E-02, -1.57339440E-05, 4.04915030E-09, 2.95990120E-13, 3.80428530E+02, 1.93565520E+01]), NASA([1000.00, 5000.00], [ 5.16620060E+00, 1.08478260E-02, -4.46583680E-06, 8.06285480E-10, -4.84101930E-14, -7.31993470E+02, -1.96333610E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='000000') species(name='C2H4O', atoms='H:4 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, 4.10301590E+00]), NASA([1000.00, 5000.00], [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, -3.48079170E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='000000') species(name='HCCO', atoms='H:1 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, 1.24904170E+01]), NASA([1000.00, 5000.00], [ 5.62820580E+00, 4.08534010E-03, -1.59345470E-06, 2.86260520E-10, -1.94078320E-14, 1.93272150E+04, -3.93025950E+00])), transport=gas_transport(geom='nonlinear', diam=2.5, well_depth=150.0, rot_relax=1.0), note='000000') species(name='CH2CO', atoms='H:2 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, 9.34397568E-09, -2.01457615E-12, -7.04291804E+03, 1.22156480E+01]), NASA([1000.00, 5000.00], [ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06, 9.23345882E-10, -7.94838201E-14, -7.55105311E+03, 6.32247205E-01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='000000') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([300.00, 1000.00], [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, 6.22296438E+00]), NASA([1000.00, 5000.00], [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, 6.63589475E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='000000') species(name='CH2OH', atoms='H:3 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 4.47832317E+00, -1.35069687E-03, 2.78483707E-05, -3.64867397E-08, 1.47906775E-11, -3.52476728E+03, 3.30911984E+00]), NASA([1000.00, 5000.00], [ 5.09312037E+00, 5.94758550E-03, -2.06496524E-06, 3.23006703E-10, -1.88125052E-14, -4.05813228E+03, -1.84690613E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='000000') species(name='CH3OH', atoms='H:4 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, -1.50409823E+00]), NASA([1000.00, 5000.00], [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, 1.45023623E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0), note='000000') species(name='CH3CHO', atoms='H:4 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, 4.10301590E+00]), NASA([1000.00, 5000.00], [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, -3.48079170E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='000000') species(name='CH3CO', atoms='H:3 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 4.16342570E+00, -2.32616100E-04, 3.42678200E-05, -4.41052270E-08, 1.72756120E-11, -2.65745290E+03, 7.34682800E+00]), NASA([1000.00, 5000.00], [ 5.94477310E+00, 7.86672050E-03, -2.88658820E-06, 4.72708750E-10, -2.85998610E-14, -3.78730750E+03, -5.01367510E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='000000') species(name='C2H5OH', atoms='H:6 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 5.76535800E-01, 2.89451200E-02, -1.61002000E-05, 3.59164100E-09, 0.00000000E+00, -2.96359500E+04, 2.27081300E+01]), NASA([1000.00, 5000.00], [ 4.34717120E+00, 1.86288000E-02, -6.77946700E-06, 8.16592600E-10, 0.00000000E+00, -3.06615743E+04, 3.24247304E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='000000') species(name='CH2CH2OH', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.17714711E+00, 2.48115685E-02, -1.50299503E-05, 4.79006785E-09, -6.40994211E-13, -4.95369043E+03, 2.20081586E+01]), NASA([1000.00, 5000.00], [ 7.52244726E+00, 1.10492715E-02, -3.72576465E-06, 5.72827397E-10, -3.30061759E-14, -7.29337464E+03, -1.24960750E+01])), transport=gas_transport(geom='nonlinear', diam=4.53, well_depth=362.6, rot_relax=1.5), note='000000') species(name='CH3CHOH', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.83974631E+00, 1.87789371E-02, -4.60544253E-06, -2.13116990E-09, 9.43772653E-13, -6.29595195E+03, 2.01446141E+01]), NASA([1000.00, 5000.00], [ 7.26570301E+00, 1.09588926E-02, -3.63662803E-06, 5.53659830E-10, -3.17012322E-14, -8.64371441E+03, -1.06822851E+01])), transport=gas_transport(geom='nonlinear', diam=4.53, well_depth=362.6, rot_relax=1.5), note='000000') species(name='CH3CH2O', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1000.00], [-2.71296378E-01, 2.98839812E-02, -1.97090548E-05, 6.37339893E-09, -7.77965054E-13, -3.16397196E+03, 2.47706003E+01]), NASA([1000.00, 5000.00], [ 8.31182392E+00, 1.03426319E-02, -3.39186089E-06, 5.12212617E-10, -2.91601713E-14, -6.13097954E+03, -2.13985581E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='000000') species(name='C3H4', atoms='H:4 C:3', thermo=(NASA([300.00, 1000.00], [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, 1.02261390E+01]), NASA([1000.00, 5000.00], [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, -1.09957660E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='000000') species(name='C3H3', atoms='H:3 C:3', thermo=(NASA([300.00, 1000.00], [ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05, 3.76309808E-08, -1.18540923E-11, 4.01057783E+04, 1.52058924E+01]), NASA([1000.00, 5000.00], [ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06, 4.24914801E-10, -2.51475415E-14, 3.89087427E+04, -1.25848436E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='000000') species(name='C3H5', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05, -3.33555550E-08, 1.58465710E-11, 1.92456290E+04, 1.71732140E+01]), NASA([1000.00, 5000.00], [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06, 1.10808010E-09, -9.03638870E-14, 1.74824490E+04, -1.12430500E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='000000') species(name='C3H6', atoms='H:6 C:3', thermo=(NASA([300.00, 1000.00], [ 1.49330700E+00, 2.09251800E-02, 4.48679400E-06, -1.66891200E-08, 7.15814600E-12, 1.07482600E+03, 1.61453400E+01]), NASA([1000.00, 5000.00], [ 6.73225700E+00, 1.49083400E-02, -4.94989900E-06, 7.21202200E-10, -3.76620400E-14, -9.23570300E+02, -1.33133500E+01])), transport=gas_transport(geom='nonlinear', diam=4.14, well_depth=307.8, rot_relax=1.0), note='000000') species(name='C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1000.00], [ 9.28510930E-01, 2.64605660E-02, 6.03324460E-06, -2.19149530E-08, 9.49615440E-12, -1.40579070E+04, 1.92255380E+01]), NASA([1000.00, 5000.00], [ 7.52441520E+00, 1.88982820E-02, -6.29210410E-06, 9.21614570E-10, -4.86844780E-14, -1.65643940E+04, -1.78383750E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name='I-C3H7', atoms='H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06, -1.84762530E-08, 7.12829620E-12, 9.42237240E+03, 2.01163170E+01]), NASA([1000.00, 5000.00], [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06, 8.41307320E-10, -4.45659130E-14, 7.32271930E+03, -9.08302150E+00])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name='N-C3H7', atoms='H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06, -1.95951320E-08, 9.37202070E-12, 1.03123460E+04, 2.11360340E+01]), NASA([1000.00, 5000.00], [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06, 7.58883520E-10, -3.88627190E-14, 7.97622360E+03, -1.55152970E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name='C3H6OOH', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1000.00], [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05, 7.11856873E-09, -6.98838732E-13, -1.79305093E+03, 2.34514457E+01]), NASA([1000.00, 5000.00], [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06, 7.56519620E-10, -4.38364992E-14, -6.46101457E+03, -4.57478245E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='000000') species(name='OC3H5OOH', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1000.00], [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05, 2.03159585E-08, -3.58398999E-12, -3.63238861E+04, 2.68291637E+01]), NASA([1000.00, 5000.00], [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06, 7.26135156E-10, -4.26658337E-14, -4.16334217E+04, -5.92513577E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='000000') species(name='C4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1392.00], [-4.55756824E-01, 4.80323389E-02, -2.65497552E-05, 6.92544700E-09, -6.38317504E-13, -1.68960904E+04, 2.64870966E+01]), NASA([1392.00, 5000.00], [ 1.24940183E+01, 2.17726258E-02, -7.44272215E-06, 1.15487023E-09, -6.69712949E-14, -2.18403437E+04, -4.45558921E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/4/4THERM') species(name='PC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1391.00], [ 3.20730933E-01, 4.34654454E-02, -2.40584970E-05, 6.28245308E-09, -5.80113166E-13, 7.71490893E+03, 2.57301085E+01]), NASA([1391.00, 5000.00], [ 1.20779744E+01, 1.96264778E-02, -6.71302199E-06, 1.04206424E-09, -6.04469282E-14, 3.22550473E+03, -3.87719384E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/4/4THERM') species(name='SC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1381.00], [ 8.49159986E-01, 3.82085320E-02, -1.49626797E-05, 2.04499211E-10, 8.24254437E-13, 6.38832956E+03, 2.44466606E+01]), NASA([1381.00, 5000.00], [ 1.16934304E+01, 1.96402287E-02, -6.65306517E-06, 1.02631895E-09, -5.92826294E-14, 1.96382429E+03, -3.61626672E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/4/4THERM') species(name='C4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 1.18113800E+00, 3.08533800E-02, 5.08652400E-06, -2.46548800E-08, 1.11101920E-11, -1.79040000E+03, 2.10624700E+01]), NASA([1000.00, 5000.00], [ 2.05358400E+00, 3.43505000E-02, -1.58831960E-05, 3.30896600E-09, -2.53610400E-13, -2.13972300E+03, 1.55432010E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='SC4H9O2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1389.00], [ 1.32689044E+00, 5.62785583E-02, -4.01717786E-05, 1.57120967E-08, -2.62948443E-12, -1.31557057E+04, 2.34069659E+01]), NASA([1389.00, 5000.00], [ 1.64031135E+01, 2.09361006E-02, -7.23393011E-06, 1.13058996E-09, -6.58938667E-14, -1.85074517E+04, -5.77331636E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='7/19/0THERM') species(name='C4H8OOH1-3', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1377.00], [ 1.94106276E+00, 5.18789351E-02, -3.10411683E-05, 8.63568881E-09, -8.42841994E-13, -4.34315962E+03, 2.40230471E+01]), NASA([1377.00, 5000.00], [ 1.76442170E+01, 1.91706536E-02, -6.57168641E-06, 1.02246571E-09, -5.94304735E-14, -1.01859280E+04, -6.17115813E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='7/19/0THERM') species(name='NC4KET13', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1386.00], [ 2.74883461E+00, 5.86936745E-02, -4.49605895E-05, 1.83200130E-08, -3.11765369E-12, -4.01065878E+04, 1.88072090E+01]), NASA([1386.00, 5000.00], [ 1.96430808E+01, 1.80940566E-02, -6.33063232E-06, 9.97860399E-10, -5.85076458E-14, -4.59588851E+04, -7.16905094E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0), note='7/19/0THERM') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction('H + O2 <=> OH + O', [3.520000e+16, -0.7, 17069.79]) # Reaction 2 reaction('H2 + O <=> OH + H', [5.060000e+04, 2.67, 6290.63]) # Reaction 3 reaction('H2 + OH <=> H2O + H', [1.170000e+09, 1.3, 3635.28]) # Reaction 4 reaction('H2O + O <=> 2 OH', [7.000000e+05, 2.33, 14548.28]) # Reaction 5 three_body_reaction('2 H + M <=> H2 + M', [1.300000e+18, -1.0, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.5 HE:0.5') # Reaction 6 three_body_reaction('H + OH + M <=> H2O + M', [4.000000e+22, -2.0, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.38 HE:0.38') # Reaction 7 three_body_reaction('2 O + M <=> O2 + M', [6.170000e+15, -0.5, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.2 HE:0.2') # Reaction 8 three_body_reaction('H + O + M <=> OH + M', [4.710000e+18, -1.0, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.75 HE:0.75') # Reaction 9 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.650000e+12, 0.44, 0.0], kf0=[5.750000e+19, -1.4, 0.0], efficiencies='CO2:2.4 CO:1.2 H2:2.5 H2O:16.0 AR:0.7 C2H6:1.5 HE:0.7', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # Reaction 10 reaction('HO2 + H <=> 2 OH', [7.080000e+13, 0.0, 294.93]) # Reaction 11 reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 822.9]) # Reaction 12 reaction('HO2 + H <=> H2O + O', [3.100000e+13, 0.0, 1720.84]) # Reaction 13 reaction('HO2 + O <=> OH + O2', [2.000000e+13, 0.0, 0.0]) # Reaction 14 reaction('HO2 + OH <=> H2O + O2', [7.000000e+12, 0.0, -1094.65], options='duplicate') # Reaction 15 reaction('HO2 + OH <=> H2O + O2', [4.500000e+14, 0.0, 10929.73], options='duplicate') # Reaction 16 falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=[9.550000e+13, -0.27, 0.0], kf0=[2.760000e+25, -3.2, 0.0], efficiencies='CO2:2.0 CO:1.5 H2O2:6.0 H2:2.5 H2O:6.0 AR:0.7 HE:0.4', falloff=Troe(A=0.57, T3=1e+30, T1=1e-30)) # Reaction 17 reaction('2 HO2 <=> H2O2 + O2', [1.030000e+14, 0.0, 11042.07], options='duplicate') # Reaction 18 reaction('2 HO2 <=> H2O2 + O2', [1.940000e+11, 0.0, -1408.94], options='duplicate') # Reaction 19 reaction('H2O2 + H <=> HO2 + H2', [2.300000e+13, 0.0, 7950.05]) # Reaction 20 reaction('H2O2 + H <=> H2O + OH', [1.000000e+13, 0.0, 3585.09]) # Reaction 21 reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 1434.03], options='duplicate') # Reaction 22 reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7272.94], options='duplicate') # Reaction 23 reaction('H2O2 + O <=> HO2 + OH', [9.630000e+06, 2.0, 3991.4]) # Reaction 24 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.800000e+11, 0.0, 2384.08], kf0=[1.550000e+24, -2.79, 4190.97], efficiencies='CO2:4.0 CO:2.0 H2:2.5 H2O:12.0 AR:0.7 HE:0.7', falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) # Reaction 25 reaction('CO + OH <=> CO2 + H', [4.400000e+06, 1.5, -740.92]) # Reaction 26 reaction('CO + HO2 <=> CO2 + OH', [2.000000e+13, 0.0, 22944.55]) # Reaction 27 reaction('CO + O2 <=> CO2 + O', [1.000000e+12, 0.0, 47700.05]) # Reaction 28 three_body_reaction('HCO + M <=> CO + H + M', [1.860000e+17, -1.0, 17000.48], efficiencies='H2:1.9 H2O:12.0 CO2:2.5 CO:2.5') # Reaction 29 reaction('HCO + H <=> CO + H2', [5.000000e+13, 0.0, 0.0]) # Reaction 30 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 31 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # Reaction 32 reaction('HCO + OH <=> CO + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 33 reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 409.89]) # Reaction 34 reaction('HCO + CH3 <=> CO + CH4', [5.000000e+13, 0.0, 0.0]) # Reaction 35 falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.04], kf0=[1.350000e+24, -2.57, 424.95], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # Reaction 36 reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2748.57]) # Reaction 37 reaction('CH2O + O <=> HCO + OH', [3.500000e+13, 0.0, 3513.38]) # Reaction 38 reaction('CH2O + OH <=> HCO + H2O', [3.900000e+10, 0.89, 406.31]) # Reaction 39 reaction('CH2O + O2 <=> HCO + HO2', [6.000000e+13, 0.0, 40674.0]) # Reaction 40 reaction('CH2O + HO2 <=> HCO + H2O2', [4.110000e+04, 2.5, 10210.33]) # Reaction 41 reaction('CH4 + H <=> H2 + CH3', [1.300000e+04, 3.0, 8037.76]) # Reaction 42 reaction('CH4 + OH <=> H2O + CH3', [1.600000e+07, 1.83, 2782.03]) # Reaction 43 reaction('CH4 + O <=> CH3 + OH', [1.900000e+09, 1.44, 8675.91]) # Reaction 44 reaction('CH4 + O2 <=> CH3 + HO2', [3.980000e+13, 0.0, 56890.54]) # Reaction 45 reaction('CH4 + HO2 <=> CH3 + H2O2', [9.030000e+12, 0.0, 24641.49]) # Reaction 46 reaction('CH3 + H <=> T-CH2 + H2', [1.800000e+14, 0.0, 15105.16]) # Reaction 47 reaction('CH3 + H <=> S-CH2 + H2', [1.550000e+14, 0.0, 13479.92]) # Reaction 48 reaction('CH3 + OH <=> S-CH2 + H2O', [4.000000e+13, 0.0, 2502.39]) # Reaction 49 reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0]) # Reaction 50 reaction('CH3 + T-CH2 <=> C2H4 + H', [4.220000e+13, 0.0, 0.0]) # Reaction 51 reaction('CH3 + HO2 <=> CH3O + OH', [5.000000e+12, 0.0, 0.0]) # Reaction 52 reaction('CH3 + O2 <=> CH2O + OH', [3.300000e+11, 0.0, 8941.2]) # Reaction 53 reaction('CH3 + O2 <=> CH3O + O', [1.100000e+13, 0.0, 27820.03]) # Reaction 54 reaction('2 CH3 <=> C2H4 + H2', [1.000000e+14, 0.0, 32002.87]) # Reaction 55 reaction('2 CH3 <=> C2H5 + H', [3.160000e+13, 0.0, 14698.85]) # Reaction 56 falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 382.89], kf0=[2.470000e+33, -4.76, 2440.01], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:16.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # Reaction 57 falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', kf=[1.810000e+13, 0.0, 0.0], kf0=[1.270000e+41, -7.0, 2762.91], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.62, T3=73.0, T1=1200.0)) # Reaction 58 reaction('S-CH2 + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # Reaction 59 reaction('S-CH2 + O2 <=> CO + OH + H', [3.130000e+13, 0.0, 0.0]) # Reaction 60 reaction('S-CH2 + CO2 <=> CO + CH2O', [3.000000e+12, 0.0, 0.0]) # Reaction 61 three_body_reaction('S-CH2 + M <=> T-CH2 + M', [6.000000e+12, 0.0, 0.0], efficiencies='H2:2.4 H2O:15.4 CO2:3.6 CO:1.8') # Reaction 62 reaction('T-CH2 + H <=> CH + H2', [6.020000e+12, 0.0, -1787.76]) # Reaction 63 reaction('T-CH2 + OH <=> CH2O + H', [2.500000e+13, 0.0, 0.0]) # Reaction 64 reaction('T-CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 2999.52]) # Reaction 65 reaction('T-CH2 + O <=> CO + 2 H', [8.000000e+13, 0.0, 0.0]) # Reaction 66 reaction('T-CH2 + O <=> CO + H2', [4.000000e+13, 0.0, 0.0]) # Reaction 67 reaction('T-CH2 + O2 <=> CO2 + H2', [2.630000e+12, 0.0, 1491.4]) # Reaction 68 reaction('T-CH2 + O2 <=> CO + OH + H', [6.580000e+12, 0.0, 1491.4]) # Reaction 69 reaction('2 T-CH2 <=> C2H2 + 2 H', [1.000000e+14, 0.0, 0.0]) # Reaction 70 reaction('CH + O <=> CO + H', [4.000000e+13, 0.0, 0.0]) # Reaction 71 reaction('CH + O2 <=> HCO + O', [1.770000e+11, 0.76, -478.01]) # Reaction 72 reaction('CH + H2O <=> CH2O + H', [1.170000e+15, -0.75, 0.0]) # Reaction 73 reaction('CH + CO2 <=> HCO + CO', [4.800000e+01, 3.22, -3226.58]) # Reaction 74 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # Reaction 75 reaction('CH3O + H <=> S-CH2 + H2O', [1.600000e+13, 0.0, 0.0]) # Reaction 76 reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 77 reaction('CH3O + O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) # Reaction 78 reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3537.28]) # Reaction 79 three_body_reaction('CH3O + M <=> CH2O + H + M', [7.780000e+13, 0.0, 13513.38], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 80 reaction('C2H6 + H <=> C2H5 + H2', [5.400000e+02, 3.5, 5210.33]) # Reaction 81 reaction('C2H6 + O <=> C2H5 + OH', [1.400000e+00, 4.3, 2772.47]) # Reaction 82 reaction('C2H6 + OH <=> C2H5 + H2O', [2.200000e+07, 1.9, 1123.33]) # Reaction 83 reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.500000e-01, 4.0, 8293.5]) # Reaction 84 falloff_reaction('C2H6 (+ M) <=> C2H5 + H (+ M)', kf=[8.850000e+20, -1.23, 102222.75], kf0=[4.900000e+42, -6.43, 107169.93], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.84, T3=125.0, T1=2219.0, T2=6882.0)) # Reaction 85 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.320000e+13, 0.0, 20469.89]) # Reaction 86 reaction('C2H5 + H <=> C2H4 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 87 reaction('C2H5 + O <=> C2H4 + OH', [3.060000e+13, 0.0, 0.0]) # Reaction 88 reaction('C2H5 + O <=> CH3 + CH2O', [4.240000e+13, 0.0, 0.0]) # Reaction 89 reaction('C2H5 + O2 <=> C2H4 + HO2', [7.500000e+14, -1.0, 4799.95]) # Reaction 90 reaction('C2H5 + O2 <=> C2H4OOH', [2.000000e+12, 0.0, 0.0]) # Reaction 91 reaction('C2H4OOH <=> C2H4 + HO2', [4.000000e+34, -7.2, 23000.0]) # Reaction 92 reaction('C2H4OOH + O2 <=> OC2H3OOH + OH', [7.500000e+05, 1.3, -5799.95]) # Reaction 93 reaction('OC2H3OOH <=> CH2O + HCO + OH', [1.000000e+15, 0.0, 43000.0]) # Reaction 94 falloff_reaction('C2H5 (+ M) <=> C2H4 + H (+ M)', kf=[1.110000e+10, 1.037, 36768.64], kf0=[3.990000e+33, -4.99, 40000.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.168, T3=1200.0, T1=1e-30)) # Reaction 95 reaction('C2H4 + H <=> C2H3 + H2', [4.490000e+07, 2.12, 13360.42]) # Reaction 96 reaction('C2H4 + OH <=> C2H3 + H2O', [5.530000e+05, 2.31, 2963.67]) # Reaction 97 reaction('C2H4 + O <=> CH3 + HCO', [2.250000e+06, 2.08, 0.0]) # Reaction 98 reaction('C2H4 + O <=> CH2CHO + H', [1.210000e+06, 2.08, 0.0]) # Reaction 99 reaction('2 C2H4 <=> C2H3 + C2H5', [5.010000e+14, 0.0, 64700.05]) # Reaction 100 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.09]) # Reaction 101 reaction('C2H4 + HO2 <=> C2H4O + OH', [2.230000e+12, 0.0, 17189.29]) # Reaction 102 reaction('C2H4O + HO2 <=> CH3 + CO + H2O2', [4.000000e+12, 0.0, 17007.65]) # Reaction 103 three_body_reaction('C2H4 + M <=> C2H3 + H + M', [2.600000e+17, 0.0, 96568.12], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 104 three_body_reaction('C2H4 + M <=> C2H2 + H2 + M', [3.500000e+16, 0.0, 71532.03], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 105 reaction('C2H3 + H <=> C2H2 + H2', [4.000000e+13, 0.0, 0.0]) # Reaction 106 falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)', kf=[6.380000e+09, 1.0, 37626.67], kf0=[1.510000e+14, 0.1, 32685.95], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.3, T3=1e+30, T1=1e-30)) # Reaction 107 reaction('C2H3 + O2 <=> CH2O + HCO', [1.700000e+29, -5.312, 6503.11]) # Reaction 108 reaction('C2H3 + O2 <=> CH2CHO + O', [7.000000e+14, -0.611, 5262.43]) # Reaction 109 reaction('C2H3 + O2 <=> C2H2 + HO2', [5.190000e+15, -1.26, 3312.62]) # Reaction 110 reaction('C2H2 + O <=> HCCO + H', [4.000000e+14, 0.0, 10659.66]) # Reaction 111 reaction('C2H2 + O <=> T-CH2 + CO', [1.600000e+14, 0.0, 9894.84]) # Reaction 112 reaction('C2H2 + O2 <=> CH2O + CO', [4.600000e+15, -0.54, 44933.08]) # Reaction 113 reaction('C2H2 + OH <=> CH2CO + H', [1.900000e+07, 1.7, 999.04]) # Reaction 114 reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.96]) # Reaction 115 reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2688.81]) # Reaction 116 reaction('CH2CO + O <=> T-CH2 + CO2', [2.000000e+13, 0.0, 2294.46]) # Reaction 117 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 2000.48]) # Reaction 118 reaction('CH2CO + CH3 <=> C2H5 + CO', [9.000000e+10, 0.0, 0.0]) # Reaction 119 reaction('HCCO + H <=> S-CH2 + CO', [1.500000e+14, 0.0, 0.0]) # Reaction 120 reaction('HCCO + OH <=> HCO + CO + H', [2.000000e+12, 0.0, 0.0]) # Reaction 121 reaction('HCCO + O <=> 2 CO + H', [9.640000e+13, 0.0, 0.0]) # Reaction 122 reaction('HCCO + O2 <=> 2 CO + OH', [2.880000e+07, 1.7, 1001.43]) # Reaction 123 reaction('HCCO + O2 <=> CO2 + CO + H', [1.400000e+07, 1.7, 1001.43]) # Reaction 124 reaction('C2H + OH <=> HCCO + H', [2.000000e+13, 0.0, 0.0]) # Reaction 125 reaction('C2H + O <=> CO + CH', [1.020000e+13, 0.0, 0.0]) # Reaction 126 reaction('C2H + O2 <=> HCCO + O', [6.020000e+11, 0.0, 0.0]) # Reaction 127 reaction('C2H + O2 <=> CH + CO2', [4.500000e+15, 0.0, 25095.6]) # Reaction 128 reaction('C2H + O2 <=> HCO + CO', [2.410000e+12, 0.0, 0.0]) # Reaction 129 reaction('CH2OH + H <=> CH2O + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 130 reaction('CH2OH + H <=> CH3 + OH', [2.500000e+17, -0.93, 5126.91]) # Reaction 131 reaction('CH2OH + OH <=> CH2O + H2O', [2.400000e+13, 0.0, 0.0]) # Reaction 132 reaction('CH2OH + O2 <=> CH2O + HO2', [5.000000e+12, 0.0, 0.0]) # Reaction 133 three_body_reaction('CH2OH + M <=> CH2O + H + M', [5.000000e+13, 0.0, 25119.5], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 134 three_body_reaction('CH3O + M <=> CH2OH + M', [1.000000e+14, 0.0, 19120.46], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 135 reaction('CH2CO + OH <=> CH2OH + CO', [1.020000e+13, 0.0, 0.0]) # Reaction 136 reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -838.91]) # Reaction 137 reaction('CH3OH + OH <=> CH3O + H2O', [4.400000e+06, 2.0, 1505.74]) # Reaction 138 reaction('CH3OH + H <=> CH2OH + H2', [1.354000e+03, 3.2, 3490.68]) # Reaction 139 reaction('CH3OH + H <=> CH3O + H2', [6.830000e+01, 3.4, 7239.96]) # Reaction 140 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.78]) # Reaction 141 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [8.000000e+13, 0.0, 19383.37]) # Reaction 142 reaction('CH3OH + O2 <=> CH2OH + HO2', [2.000000e+13, 0.0, 44933.08]) # Reaction 143 falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', kf=[1.900000e+16, 0.0, 91729.92], kf0=[2.950000e+44, -7.35, 95460.09], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.414, T3=280.0, T1=5500.0)) # Reaction 144 reaction('CH2CHO <=> CH2CO + H', [1.047000e+37, -7.189, 44340.34]) # Reaction 145 reaction('CH2CHO + H <=> CH3 + HCO', [5.000000e+13, 0.0, 0.0]) # Reaction 146 reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) # Reaction 147 reaction('CH2CHO + O <=> CH2O + HCO', [1.000000e+14, 0.0, 0.0]) # Reaction 148 reaction('CH2CHO + OH <=> CH2CO + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 149 reaction('CH2CHO + O2 <=> CH2O + CO + OH', [3.000000e+10, 0.0, 0.0]) # Reaction 150 reaction('CH2CHO + CH3 <=> C2H5 + CO + H', [4.900000e+14, -0.5, 0.0]) # Reaction 151 reaction('CH2CHO + HO2 <=> CH2O + HCO + OH', [7.000000e+12, 0.0, 0.0]) # Reaction 152 reaction('CH2CHO + HO2 <=> CH3CHO + O2', [3.000000e+12, 0.0, 0.0]) # Reaction 153 reaction('CH2CHO <=> CH3 + CO', [1.170000e+43, -9.8, 43799.95]) # Reaction 154 reaction('CH3CHO <=> CH3 + HCO', [7.000000e+15, 0.0, 81700.05]) # Reaction 155 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[3.000000e+12, 0.0, 16700.05], kf0=[1.200000e+15, 0.0, 12500.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) # Reaction 156 reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.98]) # Reaction 157 reaction('CH3CHO + OH <=> CH2CHO + H2O', [3.370000e+11, 0.0, -619.98]) # Reaction 158 reaction('CH3CHO + O <=> CH3CO + OH', [1.770000e+18, -1.9, 2979.92]) # Reaction 159 reaction('CH3CHO + O <=> CH2CHO + OH', [3.720000e+13, -0.2, 3559.99]) # Reaction 160 reaction('CH3CHO + H <=> CH3CO + H2', [4.660000e+13, -0.3, 2989.96]) # Reaction 161 reaction('CH3CHO + H <=> CH2CHO + H2', [1.850000e+12, 0.4, 5359.94]) # Reaction 162 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [3.900000e-07, 5.8, 2200.05]) # Reaction 163 reaction('CH3CHO + CH3 <=> CH2CHO + CH4', [2.450000e+01, 3.1, 5729.92]) # Reaction 164 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.600000e+19, -2.2, 14000.0]) # Reaction 165 reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [2.320000e+11, 0.4, 14900.1]) # Reaction 166 reaction('CH3CHO + O2 <=> CH3CO + HO2', [1.000000e+14, 0.0, 42200.05]) # Reaction 167 falloff_reaction('C2H5OH (+ M) <=> CH3 + CH2OH (+ M)', kf=[5.000000e+15, 0.0, 82000.0], kf0=[3.000000e+16, 0.0, 58000.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # Reaction 168 falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)', kf=[8.000000e+13, 0.0, 65000.0], kf0=[1.000000e+17, 0.0, 54000.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # Reaction 169 reaction('C2H5OH + OH <=> CH2CH2OH + H2O', [1.810000e+11, 0.4, 717.02]) # Reaction 170 reaction('C2H5OH + OH <=> CH3CHOH + H2O', [3.090000e+10, 0.5, -380.02]) # Reaction 171 reaction('C2H5OH + OH <=> CH3CH2O + H2O', [1.050000e+10, 0.8, 717.02]) # Reaction 172 reaction('C2H5OH + H <=> CH2CH2OH + H2', [1.900000e+07, 1.8, 5099.9]) # Reaction 173 reaction('C2H5OH + H <=> CH3CHOH + H2', [2.580000e+07, 1.6, 2830.07]) # Reaction 174 reaction('C2H5OH + H <=> CH3CH2O + H2', [1.500000e+07, 1.6, 3039.91]) # Reaction 175 reaction('C2H5OH + O <=> CH2CH2OH + OH', [9.410000e+07, 1.7, 5460.09]) # Reaction 176 reaction('C2H5OH + O <=> CH3CHOH + OH', [1.880000e+07, 1.9, 1820.03]) # Reaction 177 reaction('C2H5OH + O <=> CH3CH2O + OH', [1.580000e+07, 2.0, 4450.05]) # Reaction 178 reaction('C2H5OH + CH3 <=> CH2CH2OH + CH4', [2.190000e+02, 3.2, 9619.98]) # Reaction 179 reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [7.280000e+02, 3.0, 7950.05]) # Reaction 180 reaction('C2H5OH + CH3 <=> CH3CH2O + CH4', [1.450000e+02, 3.0, 7650.1]) # Reaction 181 reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.200000e+03, 2.5, 10799.95]) # Reaction 182 reaction('C2H5OH + HO2 <=> CH2CH2OH + H2O2', [2.430000e+04, 2.5, 15799.95]) # Reaction 183 reaction('C2H5OH + HO2 <=> CH3CH2O + H2O2', [3.800000e+12, 0.0, 24000.0]) # Reaction 184 reaction('C2H4 + OH <=> CH2CH2OH', [2.410000e+11, 0.0, -2380.02]) # Reaction 185 reaction('C2H5 + HO2 <=> CH3CH2O + OH', [4.000000e+13, 0.0, 0.0]) # Reaction 186 three_body_reaction('CH3CH2O + M <=> CH3CHO + H + M', [5.600000e+34, -5.9, 25299.95], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 187 three_body_reaction('CH3CH2O + M <=> CH3 + CH2O + M', [5.350000e+37, -7.0, 23799.95], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 188 reaction('CH3CH2O + O2 <=> CH3CHO + HO2', [4.000000e+10, 0.0, 1099.9]) # Reaction 189 reaction('CH3CH2O + CO <=> C2H5 + CO2', [4.680000e+02, 3.2, 5380.02]) # Reaction 190 reaction('CH3CH2O + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) # Reaction 191 reaction('CH3CH2O + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 192 reaction('CH3CH2O + OH <=> CH3CHO + H2O', [1.000000e+13, 0.0, 0.0]) # Reaction 193 reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [4.820000e+13, 0.0, 5020.08]) # Reaction 194 reaction('CH3CHOH + O <=> CH3CHO + OH', [1.000000e+14, 0.0, 0.0]) # Reaction 195 reaction('CH3CHOH + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 196 reaction('CH3CHOH + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) # Reaction 197 reaction('CH3CHOH + HO2 <=> CH3CHO + 2 OH', [4.000000e+13, 0.0, 0.0]) # Reaction 198 reaction('CH3CHOH + OH <=> CH3CHO + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 199 three_body_reaction('CH3CHOH + M <=> CH3CHO + H + M', [1.000000e+14, 0.0, 25000.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') # Reaction 200 reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # Reaction 201 reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88]) # Reaction 202 reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # Reaction 203 falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)', kf=[3.000000e+13, 0.0, 0.0], kf0=[9.000000e+15, 1.0, 0.0], falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) # Reaction 204 reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0]) # Reaction 205 reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) # Reaction 206 reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07]) # Reaction 207 falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)', kf=[4.000000e+13, 0.0, 0.0], kf0=[3.000000e+24, -2.0, 0.0], falloff=Troe(A=0.8, T3=1e+30, T1=1e-30)) # Reaction 208 reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0]) # Reaction 209 reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06]) # Reaction 210 reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98]) # Reaction 211 falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)', kf=[6.000000e+08, 0.0, 0.0], kf0=[2.000000e+09, 1.0, 0.0], falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) # Reaction 212 reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0]) # Reaction 213 reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 214 reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # Reaction 215 reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0]) # Reaction 216 reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75]) # Reaction 217 reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28]) # Reaction 218 reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44]) # Reaction 219 reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83]) # Reaction 220 falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.97], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) # Reaction 221 reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) # Reaction 222 reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0]) # Reaction 223 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9770.55], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) # Reaction 224 reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47]) # Reaction 225 reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55]) # Reaction 226 falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', kf=[1.100000e+17, 0.0, 84392.93], kf0=[7.830000e+18, 0.0, 64978.01], falloff=Troe(A=0.76, T3=1900.0, T1=38.0)) # Reaction 227 reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) # Reaction 228 reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12]) # Reaction 229 reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08]) # Reaction 230 reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47]) # Reaction 231 reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31]) # Reaction 232 reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45]) # Reaction 233 reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9]) # Reaction 234 reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9]) # Reaction 235 reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3]) # Reaction 236 reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) # Reaction 237 reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91]) # Reaction 238 falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', kf=[1.330000e+13, 0.0, 1560.71], kf0=[8.700000e+42, -7.5, 4732.31], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) # Reaction 239 reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) # Reaction 240 falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)', kf=[1.230000e+13, -0.1, 30210.33], kf0=[5.490000e+49, -10.0, 35778.92], falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0)) # Reaction 241 falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)', kf=[1.330000e+13, 0.0, 3260.04], kf0=[6.260000e+38, -6.66, 7000.48], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) # Reaction 242 reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0]) # Reaction 243 reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0]) # Reaction 244 reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0]) # Reaction 245 reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0]) # Reaction 246 reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0]) # Reaction 247 falloff_reaction('C4H10 (+ M) <=> 2 C2H5 (+ M)', kf=[2.720000e+15, 0.0, 75609.94], kf0=[4.720000e+18, 0.0, 49580.07], falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0)) # Reaction 248 reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.11]) # Reaction 249 reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49799.95]) # Reaction 250 reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17159.89]) # Reaction 251 reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13719.89]) # Reaction 252 reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) # Reaction 253 reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) # Reaction 254 reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.04]) # Reaction 255 reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -34.89]) # Reaction 256 reaction('C4H10 + H <=> H2 + PC4H9', [2.800000e+06, 2.54, 6965.4]) # Reaction 257 reaction('C4H10 + H <=> H2 + SC4H9', [1.690000e+06, 2.4, 4493.0]) # Reaction 258 reaction('PC4H9 <=> C2H5 + C2H4', [3.504000e+12, 0.463, 29469.89]) # Reaction 259 reaction('SC4H9 <=> C3H6 + CH3', [4.803000e+10, 1.044, 30349.9]) # Reaction 260 reaction('C4H8 <=> C3H5 + CH3', [1.000000e+16, 0.0, 72896.75]) # Reaction 261 reaction('C4H8 + H <=> H2 + C2H3 + C2H4', [6.600000e+05, 2.54, 6763.86]) # Reaction 262 reaction('SC4H9 + O2 <=> SC4H9O2', [7.500000e+12, 0.0, 0.0]) # Reaction 263 reaction('SC4H9O2 <=> C4H8 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 264 reaction('PC4H9 + O2 <=> C4H8 + HO2', [8.370000e-01, 3.59, 12000.0]) # Reaction 265 reaction('PC4H9 + O2 <=> C4H8OOH1-3', [2.000000e+12, 0.0, 0.0]) # Reaction 266 reaction('C4H8OOH1-3 <=> C4H8 + HO2', [2.000000e+12, 0.0, 24000.0]) # Reaction 267 reaction('C4H8OOH1-3 + O2 <=> NC4KET13 + OH', [3.500000e+00, 2.234, -16560.0]) # Reaction 268 reaction('NC4KET13 <=> N-C3H7 + CO2 + OH', [3.000000e+16, 0.0, 41500.0])