""" **************************************************************************** USC Mech ver 2.0 Release date: May 2007 The reaction model includes the high-temperature chemistry of H2/CO/C1-C4 compounds. How to cite: Hai Wang, Xiaoqing You, Ameya V. Joshi, Scott G. Davis, Alexander Laskin, Fokion Egolfopoulos, and Chung K. Law, USC Mech Version II. High-Temperature Combustion Reaction Model of H2/CO/C1-C4 Compounds. http://ignis.usc.edu/USC_Mech_II.htm, May 2007. **************************************************************************** Please contact Hai Wang at haiw@usc.edu for questions and comments *************************************************************************** CO+OH, OH+HO2 and CO+HO2 Updated May 2007 by Xiaoqing You. *************************************************************************** Last updated April 2005 for H2/CO Chemistry by Ameya Joshi **************************************************************************** Revised H2/CO high temperature Combustion Mechanism Scott Davis, Ameya Joshi, and Hai Wang Department of Mechanical Engineering, University of Delaware, Neark, DE 19716 January 2003 **************************************************************************** Added the mechanism of n-butane combustion Added the mechanism of benzene and toluene combustion Ameya Joshi and Hai Wang, October 2001 **************************************************************************** A Detailed Kinetic Model of 1,3-Butadiene Combustion Alexander Laskin and Hai Wang Department of Mechanical Engineering, University of Delaware, Neark, DE 19716 Chung K. Law Department of Mechanical and Aerospace Engineering, Princeton University June 1999 **************************************************************************** Reference sources can be found at the end of the file. ============================================================================ """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="O H C N Ar", species="""AR N2 H O OH HO2 H2 H2O H2O2 O2 C CH CH2 CH2* CH3 CH4 HCO CH2O CH3O CH2OH CH3OH CO CO2 C2O C2H C2H2 H2CC C2H3 C2H4 C2H5 C2H6 HCCO HCCOH CH2CO CH3CO CH2CHO CH2OCH CH3CHO CH2OCH2 C3H3 pC3H4 aC3H4 cC3H4 aC3H5 CH3CCH2 CH3CHCH C3H6 nC3H7 iC3H7 C3H8 CH2CHCO C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3 C4H2 nC4H3 iC4H3 C4H4 nC4H5 iC4H5 C4H5-2 c-C4H5 C4H6 C4H612 C4H6-2 C4H7 iC4H7 C4H81 C4H82 iC4H8 pC4H9 sC4H9 iC4H9 tC4H9 C4H10 iC4H10 H2C4O C4H4O CH2CHCHCHO CH3CHCHCO C2H3CHOCH2 C4H6O23 CH3CHCHCHO C4H6O25 C5H4O C5H5O(1,3) C5H5O(2,4) C5H4OH C5H5OH C5H5 C5H6 lC5H7 C6H2 C6H3 l-C6H4 o-C6H4 C6H5 C6H6 C6H5CH2 C6H5CH3 C6H5C2H C6H5O C6H5OH C6H4O2 C6H5CO C6H5CHO C6H5CH2OH OC6H4CH3 HOC6H4CH3 C6H4CH3""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name=u'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=u'120186') species(name=u'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=u'121286') species(name=u'H', atoms='H:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L7/88') species(name=u'O', atoms='O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L1/90') species(name=u'OH', atoms='H:1 O:1', thermo=(NASA([200.00, 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, 6000.00], [ 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=u'S9/01') species(name=u'HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L5/89') species(name=u'H2', atoms='H:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'TPIS78') species(name=u'H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L8/89') species(name=u'H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L7/88') species(name=u'O2', atoms='O:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'TPIS89') species(name=u'C', atoms='C:1', thermo=(NASA([200.00, 1000.00], [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, 4.53130848E+00]), NASA([1000.00, 3500.00], [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, 4.80150373E+00])), transport=gas_transport(geom='atom', diam=3.298, well_depth=71.4), note=u'L11/88') species(name=u'CH', atoms='H:1 C:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'TPIS79') species(name=u'CH2', atoms='H:2 C:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'LS/93') species(name=u'CH2*', atoms='H:2 C:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'LS/93') species(name=u'CH3', atoms='H:3 C:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L11/89') species(name=u'CH4', atoms='H:4 C:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L8/88') species(name=u'HCO', atoms='H:1 C:1 O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L12/89') species(name=u'CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L8/88') species(name=u'CH3O', atoms='H:3 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.29569760E+03, 6.57240864E+00]), NASA([1000.00, 6000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.78111940E+02, -1.96680028E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note=u'IU1/03') species(name=u'CH2OH', atoms='H:3 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05, -3.64869060E-08, 1.47907450E-11, -3.50072890E+03, 3.30913500E+00]), NASA([1000.00, 6000.00], [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06, 3.23008173E-10, -1.88125902E-14, -4.03409640E+03, -1.84691493E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note=u'IU2/03') species(name=u'CH3OH', atoms='H:4 C:1 O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L8/88') species(name=u'CO', atoms='C:1 O:1', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'TPIS79') species(name=u'CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=u'L7/88') species(name=u'C2O', atoms='C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.86486100E+00, 1.19902160E-02, -1.83624480E-05, 1.57697390E-08, -5.38974520E-12, 3.37499320E+04, 8.88677720E+00]), NASA([1000.00, 6000.00], [ 5.15127220E+00, 2.37267220E-03, -7.61359710E-07, 1.17064150E-10, -7.02578040E-15, 3.32418880E+04, -2.21831350E+00])), transport=gas_transport(geom='linear', diam=3.828, well_depth=232.4, rot_relax=1.0), note=u'RUS79') species(name=u'C2H', atoms='H:1 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=4.1, well_depth=209.0, rot_relax=2.5), note=u'L1/91') species(name=u'C2H2', atoms='H:2 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=4.1, well_depth=209.0, rot_relax=2.5), note=u'L1/91') species(name=u'H2CC', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 3.28154830E+00, 6.97647910E-03, -2.38552440E-06, -1.21044320E-09, 9.81895450E-13, 4.86217940E+04, 5.92039100E+00]), NASA([1000.00, 6000.00], [ 4.27803400E+00, 4.75628040E-03, -1.63010090E-06, 2.54628060E-10, -1.48863790E-14, 4.83166880E+04, 6.40237010E-01])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=2.5), note=u'L12/89') species(name=u'C2H3', atoms='H:3 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=4.1, well_depth=209.0, rot_relax=1.0), note=u'L2/92') species(name=u'C2H4', atoms='H:4 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=3.971, well_depth=280.8, rot_relax=1.5), note=u'L1/91') species(name=u'C2H5', atoms='H:5 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=4.302, well_depth=252.3, rot_relax=1.5), note=u'L12/92') species(name=u'C2H6', atoms='H:6 C:2', thermo=(NASA([200.00, 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, 3500.00], [ 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=4.302, well_depth=252.3, rot_relax=1.5), note=u'L8/88') species(name=u'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, 4000.00], [ 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=u'SRIC91') species(name=u'HCCOH', atoms='H:2 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05, 4.31371310E-08, -1.40145940E-11, 8.03161430E+03, 1.38743190E+01]), NASA([1000.00, 5000.00], [ 5.92382910E+00, 6.79236000E-03, -2.56585640E-06, 4.49878410E-10, -2.99401010E-14, 7.26462600E+03, -7.60177420E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note=u'SRI91') species(name=u'CH2CO', atoms='H:2 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, 9.34397568E-09, -2.01457615E-12, -7.27000000E+03, 1.22156480E+01]), NASA([1000.00, 3500.00], [ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06, 9.23345882E-10, -7.94838201E-14, -7.77850000E+03, 6.32247205E-01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note=u'D05/90') species(name=u'CH3CO', atoms='H:3 C:2 O:1', thermo=(NASA([200.00, 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, 6000.00], [ 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=u'T9/92') species(name=u'CH2CHO', atoms='H:3 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 3.40906240E+00, 1.07385740E-02, 1.89149250E-06, -7.15858310E-09, 2.86738510E-12, 6.20000000E+01, 9.57145350E+00]), NASA([1000.00, 5000.00], [ 5.97566990E+00, 8.13059140E-03, -2.74362450E-06, 4.07030410E-10, -2.17601710E-14, -9.69500000E+02, -5.03208790E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note=u'D05/83') species(name=u'CH2OCH', atoms='H:3 C:2 O:1', thermo=(NASA([298.15, 500.00], [-3.83960840E-01, 2.38790380E-02, -1.24675870E-05, -1.76864110E-09, 2.81424380E-12, 1.88362030E+04, 2.57417450E+01]), NASA([500.00, 3000.00], [ 4.49940540E+00, 1.15526250E-02, -4.81441290E-06, 8.92349190E-10, -5.68705850E-14, 1.74739630E+04, 3.39255150E-01])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'A12/04') species(name=u'CH3CHO', atoms='H:4 C:2 O:1', thermo=(NASA([200.00, 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, 6000.00], [ 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=u'L8/88') species(name=u'CH2OCH2', atoms='H:4 C:2 O:1', thermo=(NASA([298.15, 1000.00], [ 3.75905320E+00, -9.44121800E-03, 8.03097210E-05, -1.00807880E-07, 4.00399210E-11, -7.56081430E+03, 7.84974750E+00]), NASA([1000.00, 3000.00], [ 5.48876410E+00, 1.20461900E-02, -4.33369310E-06, 7.00283110E-10, -4.19490880E-14, -9.18042510E+03, -7.07996050E+00])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'T6/92') species(name=u'C3H3', atoms='H:3 C:3', thermo=(NASA([200.00, 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, 6000.00], [ 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='nonlinear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'T5/97') species(name=u'pC3H4', atoms='H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 2.68038690E+00, 1.57996510E-02, 2.50705960E-06, -1.36576230E-08, 6.61542850E-12, 2.08023740E+04, 9.87693510E+00]), NASA([1000.00, 6000.00], [ 6.02524000E+00, 1.13365420E-02, -4.02233910E-06, 6.43760630E-10, -3.82996350E-14, 1.96209420E+04, -8.60437850E+00])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'T2/90') species(name=u'aC3H4', atoms='H:4 C:3', thermo=(NASA([200.00, 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, 6000.00], [ 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=4.76, well_depth=252.0, rot_relax=1.0), note=u'L8/89') species(name=u'cC3H4', atoms='H:4 C:3', thermo=(NASA([300.00, 1000.00], [-2.46210470E-02, 2.31972150E-02, -1.84743570E-06, -1.59275930E-08, 8.68461550E-12, 3.23341370E+04, 2.27297620E+01]), NASA([1000.00, 5000.00], [ 6.69999310E+00, 1.03573720E-02, -3.45511670E-06, 5.06529490E-10, -2.66822760E-14, 3.01990510E+04, -1.33787700E+01])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'T12/81') species(name=u'aC3H5', 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, 3000.00], [ 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=4.982, well_depth=266.8, rot_relax=1.0), note=u'PD5/98') species(name=u'CH3CCH2', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 1.73292090E+00, 2.23946200E-02, -5.14906110E-06, -6.75964660E-09, 3.82532110E-12, 2.90404980E+04, 1.65688780E+01]), NASA([1000.00, 3000.00], [ 5.42555280E+00, 1.55110720E-02, -5.66783500E-06, 7.92243880E-10, -1.68780340E-14, 2.78430270E+04, -3.35271840E+00])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note=u'PD5/98') species(name=u'CH3CHCH', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 9.13729310E-01, 2.64323430E-02, -1.17589500E-05, -2.30356780E-09, 2.77154880E-12, 3.09168670E+04, 1.99892690E+01]), NASA([1000.00, 3000.00], [ 5.37252810E+00, 1.57805090E-02, -5.99228500E-06, 9.30896640E-10, -3.65509660E-14, 2.96147600E+04, -3.41864780E+00])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note=u'PD5/98') species(name=u'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=4.982, well_depth=266.8, rot_relax=1.0), note=u'120186') species(name=u'nC3H7', 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, 3000.00], [ 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=4.982, well_depth=266.8, rot_relax=1.0), note=u'P11/94') species(name=u'iC3H7', 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, 3000.00], [ 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=4.982, well_depth=266.8, rot_relax=1.0), note=u'P11/94') species(name=u'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, 3000.00], [ 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=4.982, well_depth=266.8, rot_relax=1.0), note=u'P11/94') species(name=u'CH2CHCO', atoms='H:3 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 3.21169467E+00, 1.18422105E-02, 1.67462582E-05, -3.06947176E-08, 1.33048816E-11, 7.12815750E+03, 1.00881663E+01]), NASA([1000.00, 6000.00], [ 6.95842227E+00, 1.07193211E-02, -3.85218494E-06, 6.22009064E-10, -3.72401640E-14, 5.64826498E+03, -1.14745786E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T05/99') species(name=u'C2H3CHO', atoms='H:4 C:3 O:1', thermo=(NASA([300.00, 1000.00], [ 1.27134980E+00, 2.62310540E-02, -9.29123050E-06, -4.78372720E-09, 3.34805430E-12, -9.33573440E+03, 1.94980770E+01]), NASA([1000.00, 5000.00], [ 5.81118680E+00, 1.71142560E-02, -7.48341610E-06, 1.42522490E-09, -9.17468410E-14, -1.07840540E+04, -4.85880040E+00])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'CH3CHOCH2', atoms='H:6 C:3 O:1', thermo=(NASA([298.15, 1000.00], [ 4.87338360E-01, 2.85196900E-02, 3.00961620E-06, -2.26526420E-08, 1.07067280E-11, -1.25564340E+04, 2.26052700E+01]), NASA([1000.00, 3000.00], [ 8.69005580E+00, 1.60209870E-02, -5.39717530E-06, 7.99415420E-10, -4.26563660E-14, -1.54206910E+04, -2.24850160E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T6/92') species(name=u'CH3CH2CHO', atoms='H:6 C:3 O:1', thermo=(NASA([300.00, 1000.00], [ 2.72556760E+00, 2.32360050E-02, 2.97406560E-06, -1.66134150E-08, 7.42501030E-12, -2.45567110E+04, 1.41662770E+01]), NASA([1000.00, 5000.00], [ 6.26374100E+00, 1.99762600E-02, -7.61951470E-06, 1.16871180E-09, -4.19599930E-14, -2.58859530E+04, -5.77864980E+00])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note=u'USC/07') species(name=u'CH3COCH3', atoms='H:6 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 5.55579430E+00, -2.83654280E-03, 7.05689450E-05, -8.78104880E-08, 3.40282660E-11, -2.81133370E+04, 2.32266000E+00]), NASA([1000.00, 6000.00], [ 7.29759910E+00, 1.75662070E-02, -6.31704560E-06, 1.02030860E-09, -6.10940160E-14, -2.98176800E+04, -1.27569810E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'T5/92') species(name=u'C4H2', atoms='H:2 C:4', thermo=(NASA([300.00, 1000.00], [ 1.05439780E+00, 4.16269600E-02, -6.58717840E-05, 5.32570750E-08, -1.66831620E-11, 5.41852110E+04, 1.48665910E+01]), NASA([1000.00, 3000.00], [ 9.15763280E+00, 5.54305180E-03, -1.35916040E-06, 1.87800750E-11, 2.31895360E-14, 5.25880390E+04, -2.37114600E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'D11/99') species(name=u'nC4H3', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [ 8.16676860E-01, 3.87162010E-02, -4.80456510E-05, 3.20668080E-08, -8.56282150E-12, 6.44557540E+04, 1.97405030E+01]), NASA([1000.00, 5000.00], [ 7.80457160E+00, 1.07123640E-02, -4.19391240E-06, 7.04462770E-10, -3.62713260E-14, 6.29878050E+04, -1.41297410E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'iC4H3', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [ 3.72214820E+00, 2.59575430E-02, -2.63563430E-05, 1.55089200E-08, -3.80405650E-12, 5.88371210E+04, 7.56372450E+00]), NASA([1000.00, 5000.00], [ 7.65385480E+00, 1.12040550E-02, -4.64013420E-06, 8.67866390E-10, -5.74305620E-14, 5.79543630E+04, -1.17564760E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'C4H4', atoms='H:4 C:4', thermo=(NASA([300.00, 1000.00], [ 5.88570480E-01, 3.65466850E-02, -3.41069680E-05, 1.66526190E-08, -3.00646230E-12, 3.33594920E+04, 2.06578810E+01]), NASA([1000.00, 5000.00], [ 7.25396010E+00, 1.39140940E-02, -5.29322140E-06, 8.34804500E-10, -3.51978820E-14, 3.17660160E+04, -1.26295210E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'nC4H5', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 2.26112900E-01, 3.67423710E-02, -2.21204740E-05, 1.43901380E-09, 2.64358090E-12, 4.24284100E+04, 2.40664010E+01]), NASA([1000.00, 5000.00], [ 7.40872910E+00, 1.77527480E-02, -7.56015060E-06, 1.42037950E-09, -9.11001820E-14, 4.04387620E+04, -1.31500270E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'iC4H5', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 1.13081050E-01, 4.09506150E-02, -3.54135810E-05, 1.55309690E-08, -2.33551220E-12, 3.63833710E+04, 2.36924570E+01]), NASA([1000.00, 5000.00], [ 6.96460290E+00, 1.82743330E-02, -7.81337350E-06, 1.52921540E-09, -1.09204930E-13, 3.47250980E+04, -1.06493210E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'C4H5-2', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 2.96962800E+00, 2.44422450E-02, -9.12514240E-06, -4.24668710E-18, 1.63047280E-21, 3.55033160E+04, 1.20360510E+01]), NASA([1000.00, 3000.00], [ 1.45381710E+01, -8.56770560E-03, 2.35595240E-05, -1.36763790E-08, 2.44369270E-12, 3.32590950E+04, -4.53694970E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'H6W/94') species(name=u'c-C4H5', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [-2.63975930E+00, 4.15491570E-02, -2.19209540E-05, -4.65590140E-09, 6.13488900E-12, 3.53738280E+04, 3.57017970E+01]), NASA([1000.00, 3000.00], [ 6.74671550E+00, 1.72830000E-02, -6.51685790E-06, 9.89175740E-10, -3.46049080E-14, 3.28083590E+04, -1.29128800E+01])), transport=gas_transport(geom='nonlinear', diam=5.1, well_depth=329.0, rot_relax=1.0), note=u'PUPM3') species(name=u'C4H6', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 1.12844650E-01, 3.43690220E-02, -1.11073920E-05, -9.21066600E-09, 6.20651790E-12, 1.18022700E+04, 2.30899960E+01]), NASA([1000.00, 3000.00], [ 8.86731340E+00, 1.49186700E-02, -3.15487160E-06, -4.18413300E-10, 1.57612580E-13, 9.13385160E+03, -2.33281710E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'H6W/94') species(name=u'C4H612', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 1.02346700E+00, 3.49591900E-02, -2.20090500E-05, 6.94227200E-09, -7.87918700E-13, 1.81179900E+04, 1.97506600E+01]), NASA([1000.00, 3000.00], [ 1.78155700E+01, -4.25750200E-03, 1.05118500E-05, -4.47384400E-09, 5.84813800E-13, 1.26734200E+04, -6.98266200E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'A8/83') species(name=u'C4H6-2', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 2.13733380E+00, 2.64862290E-02, -9.05687110E-06, -5.53863970E-19, 2.12818840E-22, 1.57109020E+04, 1.35294260E+01]), NASA([1000.00, 3000.00], [ 9.03381330E+00, 8.21245100E-03, 7.17539520E-06, -5.88343340E-09, 1.03439150E-12, 1.43350680E+04, -2.09857620E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'A8/83') species(name=u'C4H7', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 7.44494320E-01, 3.96788570E-02, -2.28980860E-05, 2.13529730E-09, 2.30963750E-12, 2.26533280E+04, 2.34378780E+01]), NASA([1000.00, 5000.00], [ 7.01348350E+00, 2.26345580E-02, -9.25454700E-06, 1.68079270E-09, -1.04086170E-13, 2.09550080E+04, -8.88930800E+00])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'iC4H7', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [-1.03758900E+00, 4.55666670E-02, -3.04762310E-05, 7.11025680E-09, 9.96857220E-13, 1.48964580E+04, 2.98636630E+01]), NASA([1000.00, 5000.00], [ 7.14859390E+00, 2.21896710E-02, -8.44001720E-06, 1.31333530E-09, -5.16179270E-14, 1.27122940E+04, -1.21311830E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'C4H81', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 1.18113800E+00, 3.08533800E-02, 5.08652470E-06, -2.46548880E-08, 1.11101930E-11, -1.79040040E+03, 2.10624690E+01]), NASA([1000.00, 5000.00], [ 2.05358410E+00, 3.43505070E-02, -1.58831970E-05, 3.30896620E-09, -2.53610450E-13, -2.13972310E+03, 1.55432010E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'T6/83') species(name=u'C4H82', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 1.25942520E+00, 2.78084240E-02, 8.70139320E-06, -2.44022050E-08, 9.89777100E-12, -2.96477420E+03, 2.05011290E+01]), NASA([1000.00, 5000.00], [ 8.27976760E-01, 3.58645390E-02, -1.66344980E-05, 3.47327590E-09, -2.66573980E-13, -3.05210330E+03, 2.13425450E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'T6/83') species(name=u'iC4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 2.64714050E+00, 2.59029570E-02, 8.19853540E-06, -2.21932590E-08, 8.89585800E-12, -4.03730690E+03, 1.26763880E+01]), NASA([1000.00, 5000.00], [ 4.46094700E+00, 2.96114870E-02, -1.30771290E-05, 2.65719340E-09, -2.01347130E-13, -5.00667580E+03, 1.06715490E+00])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'T6/83') species(name=u'pC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 1.20870420E+00, 3.82974970E-02, -7.26605090E-06, -1.54285470E-08, 8.68594350E-12, 7.32210400E+03, 2.21692680E+01]), NASA([1000.00, 5000.00], [ 8.68223950E+00, 2.36910710E-02, -7.59488650E-06, 6.64271360E-10, 5.48451360E-14, 4.96440580E+03, -1.78917470E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'sC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 6.94284230E-01, 3.31133460E-02, 6.29425770E-06, -2.70252740E-08, 1.19893150E-11, 6.41756540E+03, 2.62797890E+01]), NASA([1000.00, 3000.00], [ 9.42638390E+00, 2.19189980E-02, -7.28683750E-06, 1.06303340E-09, -5.56494640E-14, 3.19658740E+03, -2.24060510E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'P11/94') species(name=u'iC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 9.75278620E-01, 4.16137990E-02, -1.44673310E-05, -9.38523930E-09, 6.87973770E-12, 6.66882670E+03, 2.12775820E+01]), NASA([1000.00, 5000.00], [ 8.49817280E+00, 2.46895380E-02, -8.64875890E-06, 1.07793250E-09, -6.43405700E-16, 4.42881740E+03, -1.84413970E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'tC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 9.61675530E-01, 2.57358560E-02, 1.56090330E-05, -2.66565190E-08, 8.94180100E-12, 4.65644120E+03, 2.48053660E+01]), NASA([1000.00, 3000.00], [ 7.66072610E+00, 2.38794140E-02, -8.08903530E-06, 1.20575210E-09, -6.50098140E-14, 1.62076230E+03, -1.48002810E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'P11/94') species(name=u'C4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1000.00], [ 1.56854190E+00, 3.46522780E-02, 6.81681290E-06, -2.79950970E-08, 1.23077420E-11, -1.71299770E+04, 1.79080450E+01]), NASA([1000.00, 3000.00], [ 1.05267740E+01, 2.35907380E-02, -7.85224800E-06, 1.14484080E-09, -5.98277030E-14, -2.04792230E+04, -3.21985790E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'P11/94') species(name=u'iC4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1000.00], [ 5.41094890E-01, 3.78603010E-02, 5.54598040E-06, -3.05001100E-08, 1.40333570E-11, -1.79776440E+04, 2.11509350E+01]), NASA([1000.00, 3000.00], [ 1.08461690E+01, 2.33383890E-02, -7.78339620E-06, 1.13938070E-09, -5.99182890E-14, -2.16698540E+04, -3.58705730E+01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0), note=u'P11/94') species(name=u'H2C4O', atoms='H:2 C:4 O:1', thermo=(NASA([300.00, 1000.00], [ 3.18119000E+00, 2.98407520E-02, -3.28324090E-05, 2.06318130E-08, -5.42005980E-12, 2.41255760E+04, 9.42101000E+00]), NASA([1000.00, 5000.00], [ 8.42921830E+00, 1.05027010E-02, -4.20668360E-06, 7.11849020E-10, -3.57966020E-14, 2.29078070E+04, -1.65119970E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'C4H4O', atoms='H:4 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 8.47469463E-01, 1.31773796E-02, 5.99735901E-05, -9.71562904E-08, 4.22733796E-11, -5.36785445E+03, 2.14945172E+01]), NASA([1000.00, 6000.00], [ 9.38935003E+00, 1.40291241E-02, -5.07755110E-06, 8.24137332E-10, -4.95319963E-14, -8.68241814E+03, -2.79162920E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T03/97') species(name=u'CH2CHCHCHO', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1000.00], [ 1.21086730E+00, 3.52058780E-02, -1.09390900E-05, -1.17206420E-08, 7.61749080E-12, 2.26657030E+03, 2.06135440E+01]), NASA([1000.00, 5000.00], [ 8.30106070E+00, 1.99453310E-02, -8.29037710E-06, 1.51007530E-09, -9.15811550E-14, 1.57883870E+02, -1.69105660E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'CH3CHCHCO', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1000.00], [ 5.30534600E+00, 1.57493730E-02, 2.16239130E-05, -3.66077690E-08, 1.49324890E-11, 5.75886330E+03, 4.20435330E+00]), NASA([1000.00, 5000.00], [ 7.76082040E+00, 2.00318040E-02, -8.06310160E-06, 1.33613920E-09, -6.23084080E-14, 4.57082910E+03, -1.10956380E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'USC/07') species(name=u'C2H3CHOCH2', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1000.00], [ 7.97985440E-01, 3.44034320E-02, -1.24598510E-05, -5.18062790E-18, 1.99359540E-21, -6.48927540E+02, 2.18896980E+01]), NASA([1000.00, 3000.00], [-4.72093360E+00, 3.91413780E-02, -6.52872650E-06, -7.68209500E-09, 2.51473310E-12, 1.75352252E+03, 5.17190420E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'A8/83') species(name=u'C4H6O23', atoms='H:6 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.02787872E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.32392815E+04, -2.32464750E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T3/97') species(name=u'CH3CHCHCHO', atoms='H:6 C:4 O:1', thermo=(NASA([298.15, 1000.00], [-1.55577660E+00, 4.09640630E-02, -1.69868810E-05, -6.00928140E-18, 2.31368530E-21, -1.41394920E+04, 3.74707580E+01]), NASA([1000.00, 3000.00], [ 1.98794540E+01, -2.09130550E-02, 4.45360508E-05, -2.60374870E-08, 4.86836120E-12, -1.95278768E+04, -6.87200320E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T5/92') species(name=u'C4H6O25', atoms='H:6 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.46572472E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.76177415E+04, -2.32464750E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T3/97') species(name=u'C5H4O', atoms='H:4 C:5 O:1', thermo=(NASA([200.00, 1000.00], [ 2.64576497E-01, 3.34873827E-02, 1.67738470E-06, -2.96207455E-08, 1.54431476E-11, 5.11159287E+03, 2.35409513E+01]), NASA([1000.00, 6000.00], [ 1.00806824E+01, 1.61143465E-02, -5.83314509E-06, 9.46759320E-10, -5.68972206E-14, 1.94364771E+03, -2.94521623E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'T8/99') species(name=u'C5H5O(1,3)', atoms='H:5 C:5 O:1', thermo=(NASA([300.00, 1000.00], [-2.95669840E+00, 5.58518920E-02, -3.72416360E-05, 4.16243570E-09, 3.92720100E-12, 4.85731930E+03, 3.86766820E+01]), NASA([1000.00, 3000.00], [ 9.24314400E+00, 2.22012570E-02, -9.31059460E-06, 1.71552220E-09, -1.06139690E-13, 1.59083940E+03, -2.40877380E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=494.0, dipole=1.6, rot_relax=1.0), note=u'DU0997') species(name=u'C5H5O(2,4)', atoms='H:5 C:5 O:1', thermo=(NASA([300.00, 1000.00], [-3.07776000E+00, 5.25816790E-02, -2.88565130E-05, -3.38854790E-09, 6.33613990E-12, 2.55104550E+04, 3.95915220E+01]), NASA([1000.00, 3000.00], [ 8.54053120E+00, 2.29895100E-02, -9.54375630E-06, 1.70616120E-09, -9.74593600E-14, 2.22636990E+04, -2.08188250E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=494.0, dipole=1.6, rot_relax=1.0), note=u'D9/97') species(name=u'C5H4OH', atoms='H:5 C:5 O:1', thermo=(NASA([200.00, 1000.00], [-1.28398054E+00, 4.90298511E-02, -1.35844414E-05, -2.92983743E-08, 1.90820619E-11, 6.37364803E+03, 3.08073591E+01]), NASA([1000.00, 6000.00], [ 1.33741248E+01, 1.51996469E-02, -5.45685046E-06, 8.80944866E-10, -5.27493258E-14, 2.20358027E+03, -4.59569069E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'T8/99') species(name=u'C5H5OH', atoms='H:6 C:5 O:1', thermo=(NASA([300.00, 1000.00], [-5.04301690E+00, 7.12534790E-02, -7.09181770E-05, 3.86802200E-08, -8.78882640E-12, -6.41677880E+03, 4.86171000E+01]), NASA([1000.00, 3000.00], [ 3.48939700E+00, 3.80526000E-02, -2.16545270E-05, 5.92385740E-09, -6.27634610E-13, -8.21310250E+03, 7.12480550E+00])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'HWZD99') species(name=u'C5H5', atoms='H:5 C:5', thermo=(NASA([300.00, 1000.00], [ 9.83498220E-01, 3.36514760E-02, -1.10541810E-07, -3.67433940E-08, 2.31411840E-11, 2.96260000E+04, 1.65855190E+01]), NASA([1000.00, 2000.00], [ 7.47439380E+00, 1.60127330E-02, -6.48231480E-09, -3.58197030E-09, 9.23650710E-13, 2.80860000E+04, -1.61330000E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T12/89') species(name=u'C5H6', atoms='H:6 C:5', thermo=(NASA([200.00, 1000.00], [ 8.61089570E-01, 1.48040310E-02, 7.21088950E-05, -1.13380550E-07, 4.86899720E-11, 1.48017550E+04, 2.13534530E+01]), NASA([1000.00, 6000.00], [ 9.97578480E+00, 1.89055430E-02, -6.84114610E-06, 1.10993400E-09, -6.66802360E-14, 1.10816930E+04, -3.22094540E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'T1/90') species(name=u'lC5H7', atoms='H:7 C:5', thermo=(NASA([300.00, 1000.00], [-4.09743070E+00, 6.18320440E-02, -4.87707800E-05, 1.66964180E-08, -7.53348990E-13, 2.36836460E+04, 4.51481090E+01]), NASA([1000.00, 3000.00], [ 2.22464800E+00, 3.96012960E-02, -2.23456170E-05, 6.06496760E-09, -6.38400470E-13, 2.23034280E+04, 1.40099510E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'HWZD99') species(name=u'C6H2', atoms='H:2 C:6', thermo=(NASA([300.00, 1000.00], [ 4.50999740E-01, 6.74751920E-02, -1.18099250E-04, 1.03676320E-07, -3.48510390E-11, 8.21730620E+04, 1.77041240E+01]), NASA([1000.00, 3000.00], [ 1.28939180E+01, 7.91450680E-03, -2.40272400E-06, 2.43401490E-10, 3.13832460E-15, 7.98324060E+04, -4.07719960E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'D11/99') species(name=u'C6H3', atoms='H:3 C:6', thermo=(NASA([300.00, 1000.00], [ 1.17906190E+00, 5.55473600E-02, -7.30761680E-05, 5.20767360E-08, -1.50469640E-11, 8.56473120E+04, 1.91791990E+01]), NASA([1000.00, 3000.00], [ 5.81883430E+00, 2.79334080E-02, -1.78254270E-05, 5.37025360E-09, -6.17076270E-13, 8.51882500E+04, -9.21478270E-01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note=u'H6W/94') species(name=u'l-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [ 2.95902250E-01, 5.80533180E-02, -6.77667560E-05, 4.33767620E-08, -1.14188640E-11, 6.00013710E+04, 2.23189700E+01]), NASA([1000.00, 3000.00], [ 1.27151820E+01, 1.38396620E-02, -4.37654400E-06, 3.15416360E-10, 4.66190260E-14, 5.70311480E+04, -3.94646000E+01])), transport=gas_transport(geom='nonlinear', diam=5.349, well_depth=412.3, rot_relax=1.0), note=u'H6W/94') species(name=u'o-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [-3.84541890E+00, 5.83915640E-02, -4.86447500E-05, 1.67703200E-08, -7.85806800E-13, 5.25925000E+04, 4.05871320E+01]), NASA([1000.00, 3000.00], [ 8.84329610E+00, 2.03014740E-02, -8.86742690E-06, 1.72642920E-09, -1.17860470E-13, 4.93171130E+04, -2.40143010E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'D11/99') species(name=u'C6H5', atoms='H:5 C:6', thermo=(NASA([300.00, 1000.00], [-3.69314530E+00, 5.21789680E-02, -2.55584270E-05, -7.06611210E-09, 7.58339750E-12, 3.97795900E+04, 4.13325350E+01]), NASA([1000.00, 3000.00], [ 8.59731100E+00, 2.22416300E-02, -8.71999780E-06, 1.37887850E-09, -5.31460560E-14, 3.62610470E+04, -2.29546430E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'D11/99') species(name=u'C6H6', atoms='H:6 C:6', thermo=(NASA([300.00, 1000.00], [-4.84377340E+00, 5.84276130E-02, -2.94858550E-05, -6.93904400E-09, 8.21252530E-12, 9.18177730E+03, 4.38898320E+01]), NASA([1000.00, 3000.00], [ 9.13812450E+00, 2.38544330E-02, -8.81277260E-06, 1.20990210E-09, -1.82215030E-14, 5.20434620E+03, -2.91156650E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'D11/99') species(name=u'C6H5CH2', atoms='H:7 C:7', thermo=(NASA([200.00, 1000.00], [ 4.81115400E-01, 3.85128320E-02, 3.28614920E-05, -7.69727210E-08, 3.54230680E-11, 2.33070270E+04, 2.35488200E+01]), NASA([1000.00, 6000.00], [ 1.40439800E+01, 2.34938730E-02, -8.53753670E-06, 1.38908410E-09, -8.36144200E-14, 1.85642030E+04, -5.16655890E+01])), transport=gas_transport(geom='nonlinear', diam=5.68, well_depth=495.3, dipole=0.43, polar=12.3, rot_relax=1.0), note=u'T08/90') species(name=u'C6H5CH3', atoms='H:8 C:7', thermo=(NASA([200.00, 1000.00], [ 1.61526630E+00, 2.10994380E-02, 8.53660180E-05, -1.32610660E-07, 5.59566040E-11, 4.07563000E+03, 2.02822100E+01]), NASA([1000.00, 6000.00], [ 1.29400340E+01, 2.66912870E-02, -9.68385050E-06, 1.57386290E-09, -9.46636010E-14, -6.97649080E+02, -4.67287850E+01])), transport=gas_transport(geom='nonlinear', diam=5.68, well_depth=495.3, dipole=0.43, polar=12.3, rot_relax=1.0), note=u'L6/87') species(name=u'C6H5C2H', atoms='H:6 C:8', thermo=(NASA([300.00, 1000.00], [-5.26450160E+00, 8.45110420E-02, -7.65978480E-05, 3.32169780E-08, -4.76730630E-12, 3.55662420E+04, 4.63788150E+01]), NASA([1000.00, 3000.00], [ 2.40907590E+01, 7.82324000E-04, 1.14539640E-05, -6.16205040E-09, 9.33466850E-13, 2.74294450E+04, -1.04996310E+02])), transport=gas_transport(geom='nonlinear', diam=5.72, well_depth=535.6, dipole=0.77, polar=12.0, rot_relax=1.0), note=u'H6W/94') species(name=u'C6H5O', atoms='H:5 C:6 O:1', thermo=(NASA([200.00, 1000.00], [-4.66204455E-01, 4.13443975E-02, 1.32412991E-05, -5.72872769E-08, 2.89763707E-11, 4.77858391E+03, 2.76990274E+01]), NASA([1000.00, 6000.00], [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, 1.03492308E-09, -6.23410504E-14, 2.87274751E+02, -4.88181680E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'T05/02') species(name=u'C6H5OH', atoms='H:6 C:6 O:1', thermo=(NASA([300.00, 1000.00], [-1.69565390E+00, 5.22712990E-02, -7.20240500E-06, -3.58596030E-08, 2.04490730E-11, -1.32841210E+04, 3.25421600E+01]), NASA([1000.00, 5000.00], [ 1.49120730E+01, 1.83781350E-02, -6.19831280E-06, 9.19832210E-10, -4.92095650E-14, -1.83751990E+04, -5.59241030E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note=u'L4/84') species(name=u'C6H4O2', atoms='H:4 C:6 O:2', thermo=(NASA([300.00, 1000.00], [-9.51930050E-01, 5.78424450E-02, -3.82144390E-05, 4.63126560E-09, 3.62966510E-12, -1.76110470E+04, 2.92395130E+01]), NASA([1000.00, 5000.00], [ 1.17308400E+01, 2.36149950E-02, -1.02345760E-05, 1.95321740E-09, -1.27460220E-13, -2.10857700E+04, -3.63004530E+01])), transport=gas_transport(geom='nonlinear', diam=5.425, well_depth=485.0, dipole=0.4, rot_relax=1.0), note=u'PUML96') species(name=u'C6H5CO', atoms='H:5 C:7 O:1', thermo=(NASA([300.00, 1000.00], [-2.02511550E+00, 6.15125410E-02, -3.16036530E-05, -6.97245990E-09, 7.98351490E-12, 1.12558030E+04, 3.57781750E+01]), NASA([1000.00, 2500.00], [ 1.33744090E+01, 2.39992890E-02, -1.04657240E-05, 2.16691310E-09, -1.80070450E-13, 6.91478370E+03, -4.46592180E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=593.0, dipole=2.8, rot_relax=1.0), note=u'EST/BURP1/93') species(name=u'C6H5CHO', atoms='H:6 C:7 O:1', thermo=(NASA([298.15, 1000.00], [-3.16273340E+00, 6.63692450E-02, -3.48163530E-05, -6.29993770E-09, 8.58071010E-12, -6.11693490E+03, 4.02317350E+01]), NASA([1000.00, 5000.00], [ 1.36507370E+01, 2.56804190E-02, -1.04667290E-05, 1.94134300E-09, -1.34837920E-13, -1.10197440E+04, -4.79657960E+01])), transport=gas_transport(geom='nonlinear', diam=5.47, well_depth=593.0, dipole=2.8, rot_relax=1.0), note=u'L3/86') species(name=u'C6H5CH2OH', atoms='H:8 C:7 O:1', thermo=(NASA([200.00, 1000.00], [ 2.06420210E+00, 2.27751400E-02, 9.59720530E-05, -1.50851100E-07, 6.41758320E-11, -1.42850210E+04, 1.81483120E+01]), NASA([1000.00, 6000.00], [ 1.52811540E+01, 2.72085010E-02, -9.85846600E-06, 1.60121830E-09, -9.62780570E-14, -1.97004710E+04, -5.94186730E+01])), transport=gas_transport(geom='nonlinear', diam=5.82, well_depth=572.0, dipole=1.7, rot_relax=1.0), note=u'L7/87') species(name=u'OC6H4CH3', atoms='H:7 C:7 O:1', thermo=(NASA([300.00, 1000.00], [-2.88557770E-01, 4.80035360E-02, 1.80329930E-05, -6.17414880E-08, 2.88525870E-11, -6.89455810E+02, 2.67200680E+01]), NASA([1000.00, 2500.00], [ 2.26093710E+01, 7.56461500E-03, 6.59608940E-06, -4.71508650E-09, 8.04090630E-13, -8.20252440E+03, -9.72925110E+01])), transport=gas_transport(geom='nonlinear', diam=5.6, well_depth=567.0, dipole=1.6, rot_relax=1.0), note=u'EST/BURP1/93') species(name=u'HOC6H4CH3', atoms='H:8 C:7 O:1', thermo=(NASA([200.00, 1000.00], [ 4.22582670E-01, 4.55516360E-02, 3.20125130E-05, -8.11219590E-08, 3.76656580E-11, -1.82026210E+04, 2.60329030E+01]), NASA([1000.00, 6000.00], [ 1.59329870E+01, 2.70111600E-02, -9.94487220E-06, 1.62966890E-09, -9.85132980E-14, -2.35920650E+04, -5.97328410E+01])), transport=gas_transport(geom='nonlinear', diam=5.6, well_depth=567.0, dipole=1.6, rot_relax=1.0), note=u'AVGCRESOL6/87') species(name=u'C6H4CH3', atoms='H:7 C:7', thermo=(NASA([300.00, 1000.00], [-3.14159420E+00, 5.67230770E-02, -8.68851110E-06, -3.42496160E-08, 1.92669020E-11, 3.57385470E+04, 3.97428400E+01]), NASA([1000.00, 2500.00], [ 1.16154980E+01, 2.74318380E-02, -1.08993450E-05, 1.86418300E-09, -1.01916070E-13, 3.12093340E+04, -3.89946370E+01])), transport=gas_transport(geom='nonlinear', diam=5.68, well_depth=495.3, dipole=0.43, polar=12.3, rot_relax=1.0), note=u'P1/93') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # ---- Optimized H2/O2 mechanism ---- # Reaction 1 reaction('H + O2 <=> O + OH', [2.644000e+16, -0.6707, 17041.0]) # GRI3.0 * 1.00 # Reaction 2 reaction('O + H2 <=> H + OH', [4.589000e+04, 2.7, 6260.0]) # GRI3.0 * 1.19 # Reaction 3 reaction('OH + H2 <=> H + H2O', [1.734000e+08, 1.51, 3430.0]) # GRI3.0 * 0.80 # Reaction 4 reaction('OH + OH <=> O + H2O', [3.973000e+04, 2.4, -2110.0]) # GRI3.0 * 1.11 # Reaction 5 three_body_reaction('H + H + M <=> H2 + M', [1.780000e+18, -1.0, 0.0], efficiencies='H2:0.0 H2O:0.0 CO2:0.0 AR:0.63') # GRI3.0 * 1.78 # HE/0.63/ # Reaction 6 reaction('H + H + H2 <=> H2 + H2', [9.000000e+16, -0.6, 0.0]) # GRI3.0 # Reaction 7 reaction('H + H + H2O <=> H2 + H2O', [5.624000e+19, -1.25, 0.0]) # GRI3.0 * 0.94 # Reaction 8 reaction('H + H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) # GRI3.0 # Reaction 9 three_body_reaction('H + OH + M <=> H2O + M', [4.400000e+22, -2.0, 0.0], efficiencies='H2:2.0 H2O:6.3 CO2:3.6 CO:1.75 AR:0.38') # GRI3.0 * 2.00 # HE/0.38/ # Reaction 10 three_body_reaction('O + H + M <=> OH + M', [9.428000e+18, -1.0, 0.0], efficiencies='H2:2.0 H2O:12.0 CO2:3.6 CO:1.75 AR:0.7') # 86TSA/HAM * 2.00 # HE/0.7/ # Reaction 11 three_body_reaction('O + O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], efficiencies='H2:2.4 H2O:15.4 CO2:3.6 CO:1.75 AR:0.83') # GRI3.0 # HE/0.83/ # Reaction 12 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[5.116000e+12, 0.44, 0.0], kf0=[6.328000e+19, -1.4, 0.0], efficiencies='H2O:11.89 CO2:2.18 CO:1.09 O2:0.85 AR:0.4', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # 00 TROE - Based on M=N2 * 1.10 # HE/0.46/ # Reaction 13 reaction('H2 + O2 <=> HO2 + H', [5.916000e+05, 2.433, 53502.0]) # 00MIC/SUT * 0.80 # Reaction 14 falloff_reaction('OH + OH (+ M) <=> H2O2 (+ M)', kf=[1.110000e+14, -0.37, 0.0], kf0=[2.010000e+17, -0.584, -2293.0], efficiencies='H2:2.0 H2O:6.0 CO2:3.6 CO:1.75 AR:0.7', falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) # 88ZEL/EWI * 1.50 # Fit 88ZEL/EWI and 92BAU/COB # H2O=6xN2 88ZEL/EWI # HE/0.7/ # Reactions of HO2 # Reaction 15 reaction('HO2 + H <=> O + H2O', [3.970000e+12, 0.0, 671.0]) # GRI3.0 # Reaction 16 reaction('HO2 + H <=> OH + OH', [7.485000e+13, 0.0, 295.0]) # 99MUE/KIM * 1.06 # Reaction 17 reaction('HO2 + O <=> OH + O2', [4.000000e+13, 0.0, 0.0]) # GRI3.0 * 2.00 # Reaction 18 reaction('HO2 + HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], options='duplicate') # 90HIP/TRO # Reaction 19 reaction('HO2 + HO2 <=> O2 + H2O2', [3.658000e+14, 0.0, 12000.0], options='duplicate') # 90HIP/TRO * 0.87 # Reaction 20 reaction('OH + HO2 <=> H2O + O2', [1.410000e+18, -1.76, 60.0], options='duplicate') # Wang07 # Reaction 21 reaction('OH + HO2 <=> H2O + O2', [1.120000e+85, -22.3, 26900.0], options='duplicate') # Wang07 # Reaction 22 reaction('OH + HO2 <=> H2O + O2', [5.370000e+70, -16.72, 32900.0], options='duplicate') # Wang07 # Reaction 23 reaction('OH + HO2 <=> H2O + O2', [2.510000e+12, 2.0, 40000.0], options='duplicate') # Wang07 # Reaction 24 reaction('OH + HO2 <=> H2O + O2', [1.000000e+136, -40.0, 34800.0], options='duplicate') # Wang07 # Reactions of H2O2 # Reaction 25 reaction('H2O2 + H <=> HO2 + H2', [6.050000e+06, 2.0, 5200.0]) # GRI3.0 * 0.50 # Reaction 26 reaction('H2O2 + H <=> OH + H2O', [2.410000e+13, 0.0, 3970.0]) # 86TSA/HAM # Reaction 27 reaction('H2O2 + O <=> OH + HO2', [9.630000e+06, 2.0, 3970.0]) # 86TSA/HAM # Reaction 28 reaction('H2O2 + OH <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], options='duplicate') # 95HIP/NEU # Reaction 29 reaction('H2O2 + OH <=> HO2 + H2O', [2.670000e+41, -7.0, 37600.0], options='duplicate') # Refit95HIP/NEU # 2.2E14 MAX K # Reactions of CO/CO2 # Reaction 30 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='H2:2.0 H2O:12.0 CO2:3.6 CO:1.75 AR:0.7') # 99MUE/KIM * 0.76 # HE/0.7/ # Reaction 31 reaction('CO + OH <=> CO2 + H', [7.046000e+04, 2.053, -355.67], options='duplicate') # 06JOS/WANG # Reaction 32 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.83], options='duplicate') # 06JOS/WANG # Reaction 33 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # 86TSA/HAM * 0.44 # Reaction 34 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17942.61]) # 07YOU/WANG # Reactions of HCO # Reaction 35 reaction('HCO + H <=> CO + H2', [1.200000e+14, 0.0, 0.0]) # 02FRI/DAV * 1.00 # Reaction 36 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 37 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 38 reaction('HCO + OH <=> CO + H2O', [3.020000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 39 three_body_reaction('HCO + M <=> CO + H + M', [1.870000e+17, -1.0, 17000.0], efficiencies='H2:2.0 H2O:0.0 CO2:3.6 CO:1.75') # 02FRI/DAV * 2.00 # Reaction 40 reaction('HCO + H2O <=> CO + H + H2O', [2.244000e+18, -1.0, 17000.0]) # 12xM * 2.00 # Reaction 41 reaction('HCO + O2 <=> CO + HO2', [1.204000e+10, 0.807, -727.0]) # 96HSU/MEB # ---- End of Optimized H2/O2 mechanism ---- # Reactions of CO/CO2 (See the H2/CO model above for additional reactions) # Reaction 42 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84350.0], 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=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # GRI # Reactions of C # Reaction 43 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 44 reaction('C + O2 <=> CO + O', [5.800000e+13, 0.0, 576.0]) # GRI # Reactions of CH # Reaction 45 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # GRI # Reaction 46 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # GRI # Reaction 47 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 48 reaction('CH + H2 <=> CH2 + H', [1.107000e+08, 1.79, 1670.0]) # GRI # Reaction 49 reaction('CH + H2O <=> CH2O + H', [5.710000e+12, 0.0, -755.0]) # GRI # Reaction 50 reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) # GRI # Reaction 51 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[2.690000e+28, -3.74, 1936.0], 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=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) # GRI # Reaction 52 reaction('CH + CO2 <=> HCO + CO', [3.400000e+12, 0.0, 690.0]) # GRI # Reactions of HCO (See the H2/CO model above for additional reactions) # Reaction 53 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[1.350000e+24, -2.57, 1425.0], 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)) # GRI # Reactions of CH2(triplet) # Reaction 54 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.500000e+16, -0.8, 0.0], kf0=[3.200000e+27, -3.14, 1230.0], 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=0.68, T3=78.0, T1=1995.0, T2=5590.0)) # GRI # Reaction 55 reaction('CH2 + O <=> HCO + H', [8.000000e+13, 0.0, 0.0]) # GRI # Reaction 56 reaction('CH2 + OH <=> CH2O + H', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 57 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # GRI # Reaction 58 reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) # GRI # Reaction 59 reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) # GRI## # Reaction 60 reaction('CH2 + O2 <=> CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) # GRI## # Reaction 61 reaction('CH2 + HO2 <=> CH2O + OH', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 62 reaction('CH2 + C <=> C2H + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 63 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.0], kf0=[2.690000e+33, -5.11, 7095.0], 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=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # GRI # Reaction 64 reaction('CH2 + CH <=> C2H2 + H', [4.000000e+13, 0.0, 0.0]) # GRI # Reaction 65 reaction('CH2 + CH2 <=> C2H2 + H2', [3.200000e+13, 0.0, 0.0]) # GRI # Reactions of CH2(singlet) # Reaction 66 reaction('CH2* + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) # GRI # Reaction 67 reaction('CH2* + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) # GRI # Reaction 68 reaction('CH2* + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 69 reaction('CH2* + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # GRI # Reaction 70 reaction('CH2* + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) # GRI # Reaction 71 reaction('CH2* + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 72 reaction('CH2* + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # GRI # Reaction 73 reaction('CH2* + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) # GRI # Reaction 74 reaction('CH2* + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) # GRI # Reaction 75 falloff_reaction('CH2* + H2O (+ M) <=> CH3OH (+ M)', kf=[2.000000e+13, 0.0, 0.0], kf0=[2.700000e+38, -6.3, 3100.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.1507, T3=134.0, T1=2383.0, T2=7265.0)) # GRI # Reaction 76 reaction('CH2* + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 77 reaction('CH2* + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # GRI # Reaction 78 reaction('CH2* + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) # GRI # Reaction 79 reaction('CH2* + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) # GRI # Reactions of CH2O # Reaction 80 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # GRI # Reaction 81 falloff_reaction('CH2O + H (+ M) <=> CH3O (+ M)', kf=[5.400000e+11, 0.454, 2600.0], kf0=[2.200000e+30, -4.8, 5560.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) # GRI # Reaction 82 reaction('CH2O + H <=> HCO + H2', [2.300000e+10, 1.05, 3275.0]) # GRI # Reaction 83 reaction('CH2O + O <=> HCO + OH', [3.900000e+13, 0.0, 3540.0]) # GRI # Reaction 84 reaction('CH2O + OH <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) # GRI # Reaction 85 reaction('CH2O + O2 <=> HCO + HO2', [1.000000e+14, 0.0, 40000.0]) # GRI # Reaction 86 reaction('CH2O + HO2 <=> HCO + H2O2', [1.000000e+12, 0.0, 8000.0]) # GRI # Reaction 87 reaction('CH2O + CH <=> CH2CO + H', [9.460000e+13, 0.0, -515.0]) # GRI # Reactions of CH3 # Reaction 88 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 383.0], kf0=[2.477000e+33, -4.76, 2440.0], 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=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # GRI # Reaction 89 reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0]) # GRI # Reaction 90 falloff_reaction('CH3 + OH (+ M) <=> CH3OH (+ M)', kf=[6.300000e+13, 0.0, 0.0], kf0=[2.700000e+38, -6.3, 3100.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.2105, T3=83.5, T1=5398.0, T2=8370.0)) # GRI # Reaction 91 reaction('CH3 + OH <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) # GRI # Reaction 92 reaction('CH3 + OH <=> CH2* + H2O', [2.501000e+13, 0.0, 0.0]) # GRI # Reaction 93 reaction('CH3 + O2 <=> O + CH3O', [3.083000e+13, 0.0, 28800.0]) # GRI # Reaction 94 reaction('CH3 + O2 <=> OH + CH2O', [3.600000e+10, 0.0, 8940.0]) # GRI # Reaction 95 reaction('CH3 + HO2 <=> CH4 + O2', [1.000000e+12, 0.0, 0.0]) # GRI # Reaction 96 reaction('CH3 + HO2 <=> CH3O + OH', [1.340000e+13, 0.0, 0.0]) # GRI # Reaction 97 reaction('CH3 + H2O2 <=> CH4 + HO2', [2.450000e+04, 2.47, 5180.0]) # GRI # Reaction 98 reaction('CH3 + C <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 99 reaction('CH3 + CH <=> C2H3 + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 100 reaction('CH3 + HCO <=> CH4 + CO', [8.480000e+12, 0.0, 0.0]) # GRI # Reaction 101 reaction('CH3 + CH2O <=> CH4 + HCO', [3.320000e+03, 2.81, 5860.0]) # GRI # Reaction 102 reaction('CH3 + CH2 <=> C2H4 + H', [4.000000e+13, 0.0, 0.0]) # GRI # Reaction 103 reaction('CH3 + CH2* <=> C2H4 + H', [1.200000e+13, 0.0, -570.0]) # GRI # Reaction 104 falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', kf=[2.120000e+16, -0.97, 620.0], kf0=[1.770000e+50, -9.67, 6220.0], 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=0.5325, T3=151.0, T1=1038.0, T2=4970.0)) # GRI # Reaction 105 reaction('CH3 + CH3 <=> H + C2H5', [4.990000e+12, 0.1, 10600.0]) # GRI # Reaction 106 reaction('CH3 + HCCO <=> C2H4 + CO', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 107 reaction('CH3 + C2H <=> C3H3 + H', [2.410000e+13, 0.0, 0.0]) # 86TSA/HAM # Reactions of CH3O # Reaction 108 falloff_reaction('CH3O + H (+ M) <=> CH3OH (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[8.600000e+28, -4.0, 3025.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.8902, T3=144.0, T1=2838.0, T2=45569.0)) # GRI # Reaction 109 reaction('CH3O + H <=> CH2OH + H', [3.400000e+06, 1.6, 0.0]) # GRI # Reaction 110 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 111 reaction('CH3O + H <=> CH3 + OH', [3.200000e+13, 0.0, 0.0]) # GRI # Reaction 112 reaction('CH3O + H <=> CH2* + H2O', [1.600000e+13, 0.0, 0.0]) # GRI # Reaction 113 reaction('CH3O + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 114 reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # GRI # Reaction 115 reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3530.0]) # GRI # Reactions of CH2OH # Reaction 116 falloff_reaction('CH2OH + H (+ M) <=> CH3OH (+ M)', kf=[1.800000e+13, 0.0, 0.0], kf0=[3.000000e+31, -4.8, 3300.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.7679, T3=338.0, T1=1812.0, T2=5081.0)) # GRI # Reaction 117 reaction('CH2OH + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 118 reaction('CH2OH + H <=> CH3 + OH', [1.200000e+13, 0.0, 0.0]) # GRI # Reaction 119 reaction('CH2OH + H <=> CH2* + H2O', [6.000000e+12, 0.0, 0.0]) # GRI # Reaction 120 reaction('CH2OH + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 121 reaction('CH2OH + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # GRI # Reaction 122 reaction('CH2OH + O2 <=> CH2O + HO2', [1.800000e+13, 0.0, 900.0]) # GRI # Reactions of CH4 # Reaction 123 reaction('CH4 + H <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) # GRI # Reaction 124 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) # GRI # Reaction 125 reaction('CH4 + OH <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) # GRI # Reaction 126 reaction('CH4 + CH <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # GRI # Reaction 127 reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) # GRI # Reaction 128 reaction('CH4 + CH2* <=> CH3 + CH3', [1.600000e+13, 0.0, -570.0]) # GRI # Reaction 129 reaction('CH4 + C2H <=> C2H2 + CH3', [1.810000e+12, 0.0, 500.0]) # 86TSA/HAM # Reactions of CH3OH # Reaction 130 reaction('CH3OH + H <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) # GRI # Reaction 131 reaction('CH3OH + H <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) # GRI # Reaction 132 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3100.0]) # GRI # Reaction 133 reaction('CH3OH + O <=> CH3O + OH', [1.300000e+05, 2.5, 5000.0]) # GRI # Reaction 134 reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) # GRI # Reaction 135 reaction('CH3OH + OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) # GRI # Reaction 136 reaction('CH3OH + CH3 <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) # GRI # Reaction 137 reaction('CH3OH + CH3 <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) # GRI # Reactions of C2H # Reaction 138 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, -1.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], 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=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) # GRI # Reaction 139 reaction('C2H + O <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 140 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 141 reaction('C2H + O2 <=> HCO + CO', [5.000000e+13, 0.0, 1500.0]) # GRI # Reaction 142 reaction('C2H + H2 <=> H + C2H2', [4.900000e+05, 2.5, 560.0]) # GRI # Reactions of C2O # Reaction 143 reaction('C2O + H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 144 reaction('C2O + O <=> CO + CO', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 145 reaction('C2O + OH <=> CO + CO + H', [2.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 146 reaction('C2O + O2 <=> CO + CO + O', [2.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reactions of HCCO # Reaction 147 reaction('HCCO + H <=> CH2* + CO', [1.000000e+14, 0.0, 0.0]) # GRI # Reaction 148 reaction('HCCO + O <=> H + CO + CO', [1.000000e+14, 0.0, 0.0]) # GRI # Reaction 149 reaction('HCCO + O2 <=> OH + 2 CO', [1.600000e+12, 0.0, 854.0]) # GRI # Reaction 150 reaction('HCCO + CH <=> C2H2 + CO', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 151 reaction('HCCO + CH2 <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 152 reaction('HCCO + HCCO <=> C2H2 + CO + CO', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 153 reaction('HCCO + OH <=> C2O + H2O', [3.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reactions of C2H2 # Reaction 154 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[8.000000e+14, -0.52, 50750.0], kf0=[2.450000e+15, -0.64, 49700.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5') # 99LAS/WAN # Reaction 155 falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)', kf=[3.860000e+08, 1.62, 37048.2], kf0=[2.565000e+27, -3.4, 35798.72], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=1.9816, T3=5383.7, T1=4.2932, T2=-0.0795)) # 96KNY/SLA # Reaction 156 reaction('C2H2 + O <=> C2H + OH', [4.600000e+19, -1.41, 28950.0]) # GRI # Reaction 157 reaction('C2H2 + O <=> CH2 + CO', [4.080000e+06, 2.0, 1900.0]) # GRI (0.2 branching ratio) # Reaction 158 reaction('C2H2 + O <=> HCCO + H', [1.632000e+07, 2.0, 1900.0]) # GRI (0.8 branching ratio) # Reaction 159 reaction('C2H2 + OH <=> CH2CO + H', [2.180000e-04, 4.5, -1000.0]) # GRI # Reaction 160 reaction('C2H2 + OH <=> HCCOH + H', [5.040000e+05, 2.3, 13500.0]) # GRI # Reaction 161 reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) # GRI # Reaction 162 reaction('C2H2 + OH <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) # GRI # Reaction 163 reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) # Estimated # Reaction 164 reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) # 88BOH/TEM; 86FRA/BHA # Reaction 165 reaction('C2H2 + CH2* <=> C3H3 + H', [2.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 166 reaction('C2H2 + C2H <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) # 91SHI/MIC, 92KOS/FUK, 93FAR/MOR # Reaction 167 falloff_reaction('C2H2 + C2H (+ M) <=> nC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 168 falloff_reaction('C2H2 + C2H (+ M) <=> iC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 169 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) # 89MIL/BOW; 83HOM/WEL # C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm # Reaction 170 reaction('C2H2 + CH3 <=> pC3H4 + H', [2.560000e+09, 1.1, 13644.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm # Reaction 171 reaction('C2H2 + CH3 <=> aC3H4 + H', [5.140000e+09, 0.86, 22153.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 172 reaction('C2H2 + CH3 <=> CH3CCH2', [4.990000e+22, -4.39, 18850.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 173 reaction('C2H2 + CH3 <=> CH3CHCH', [3.200000e+35, -7.76, 13300.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 174 reaction('C2H2 + CH3 <=> aC3H5', [2.680000e+53, -12.82, 35730.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm # Reactions of Vinylidene # Reaction 175 reaction('H2CC + H <=> C2H2 + H', [1.000000e+14, 0.0, 0.0]) # Estimated # Reaction 176 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # Estimated # Reaction 177 reaction('H2CC + O2 <=> HCO + HCO', [1.000000e+13, 0.0, 0.0]) # 99LAS/WAN # Reaction 178 falloff_reaction('H2CC + C2H2 (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.055, -2400.0], kf0=[1.400000e+60, -12.599, 7417.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # 99LAS/WAN # Reaction 179 reaction('H2CC + C2H4 <=> C4H6', [1.000000e+12, 0.0, 0.0]) # Estimated # Reactions of CH2CO/HCCOH # Reaction 180 falloff_reaction('CH2CO + H (+ M) <=> CH2CHO (+ M)', kf=[3.300000e+14, -0.06, 8500.0], kf0=[3.800000e+41, -7.64, 11900.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.337, T3=1707.0, T1=3200.0, T2=4131.0)) # calculated RRKM # Reaction 181 reaction('CH2CO + H <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) # GRI # Reaction 182 reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2690.0]) # calculated RRKM # Reaction 183 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # GRI # Reaction 184 reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) # GRI # Reaction 185 reaction('CH2CO + OH <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) # GRI # Reaction 186 reaction('HCCOH + H <=> CH2CO + H', [1.000000e+13, 0.0, 0.0]) # GRI # Reactions of C2H3 # Reaction 187 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # GRI1.2 # Reaction 188 reaction('C2H3 + H <=> C2H2 + H2', [9.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 189 reaction('C2H3 + H <=> H2CC + H2', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 190 reaction('C2H3 + O <=> CH2CO + H', [4.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 191 reaction('C2H3 + O <=> CH3 + CO', [4.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 192 reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 193 reaction('C2H3 + O2 <=> C2H2 + HO2', [1.340000e+06, 1.61, -383.4]) # 96MEB/DIA # Reaction 194 reaction('C2H3 + O2 <=> CH2CHO + O', [3.000000e+11, 0.29, 11.0]) # 96MEB/DIA # Reaction 195 reaction('C2H3 + O2 <=> HCO + CH2O', [4.600000e+16, -1.39, 1010.0]) # 96MEB/DIA # Reaction 196 reaction('C2H3 + HO2 <=> CH2CHO + OH', [1.000000e+13, 0.0, 0.0]) # Estimated # Reaction 197 reaction('C2H3 + H2O2 <=> C2H4 + HO2', [1.210000e+10, 0.0, -596.0]) # 86TSA/HAM # Reaction 198 reaction('C2H3 + HCO <=> C2H4 + CO', [9.033000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 199 reaction('C2H3 + HCO <=> C2H3CHO', [1.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 200 reaction('C2H3 + CH3 <=> C2H2 + CH4', [3.920000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 201 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9769.8], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) # 86TSA/HAM # Reaction 202 reaction('C2H3 + CH3 <=> aC3H5 + H', [1.500000e+24, -2.83, 18618.0]) # 86TSA/HAM # C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM WAN/FRE # Reaction 203 reaction('C2H3 + C2H2 <=> C4H4 + H', [2.000000e+18, -1.68, 10600.0]) # 760 Torr RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM WAN/FRE # Reaction 204 reaction('C2H3 + C2H2 <=> nC4H5', [9.300000e+38, -8.76, 12000.0]) # 760 Torr RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM WAN/FRE # Reaction 205 reaction('C2H3 + C2H2 <=> iC4H5', [1.600000e+46, -10.98, 18600.0]) # 760 Torr RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM WAN/FRE # C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr WAN/FRE # C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr WAN/FRE # Reaction 206 reaction('C2H3 + C2H3 <=> C4H6', [1.500000e+42, -8.84, 12483.0]) # RRKM 760 Torr WAN/FRE # C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr WAN/FRE # C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr WAN/FRE # Reaction 207 reaction('C2H3 + C2H3 <=> iC4H5 + H', [1.200000e+22, -2.44, 13654.0]) # RRKM 760 Torr WAN/FRE # C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr WAN/FRE # C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr WAN/FRE # Reaction 208 reaction('C2H3 + C2H3 <=> nC4H5 + H', [2.400000e+20, -2.04, 15361.0]) # RRKM 760 Torr WAN/FRE # Reaction 209 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # NIST DB # Reactions of CH2CHO # CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm # CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm # Reaction 210 reaction('CH2CHO <=> CH3 + CO', [7.800000e+41, -9.147, 46900.0]) # RRKM 1 atm # CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm # Reaction 211 falloff_reaction('CH2CHO + H (+ M) <=> CH3CHO (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[5.200000e+39, -7.297, 4700.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.55, T3=8900.0, T1=4350.0, T2=7244.0)) # Calculated RRKM # Reaction 212 reaction('CH2CHO + H <=> CH3CO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 213 reaction('CH2CHO + H <=> CH3 + HCO', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 214 reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 4000.0]) # 82MIL/MIT # Reaction 215 reaction('CH2CHO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 4000.0]) # 82MIL/MIT # Reaction 216 reaction('CH2CHO + OH <=> CH2CO + H2O', [1.000000e+13, 0.0, 2000.0]) # 82MIL/MIT # Reaction 217 reaction('CH2CHO + O2 <=> CH2CO + HO2', [1.400000e+11, 0.0, 0.0]) # 92BAU/COB # Reaction 218 reaction('CH2CHO + O2 <=> CH2O + CO + OH', [1.800000e+10, 0.0, 0.0]) # 92BAU/COB # Reactions of CH3CO # Reaction 219 falloff_reaction('CH3 + CO (+ M) <=> CH3CO (+ M)', kf=[4.850000e+07, 1.65, 6150.0], kf0=[7.800000e+30, -5.395, 8600.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.258, T3=598.0, T1=21002.0, T2=1773.0)) # kinf, RRKM # Reaction 220 falloff_reaction('CH3CO + H (+ M) <=> CH3CHO (+ M)', kf=[9.600000e+13, 0.0, 0.0], kf0=[3.850000e+44, -8.569, 5500.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=1.0, T3=2900.0, T1=2900.0, T2=5132.0)) # 86TSA/HAM # Reaction 221 reaction('CH3CO + H <=> CH3 + HCO', [9.600000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 222 reaction('CH3CO + O <=> CH2CO + OH', [3.900000e+13, 0.0, 0.0]) # 92BAU/COB # Reaction 223 reaction('CH3CO + O <=> CH3 + CO2', [1.500000e+14, 0.0, 0.0]) # 86TSA/HAM; 92BAU/COB # Reaction 224 reaction('CH3CO + OH <=> CH2CO + H2O', [1.200000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 225 reaction('CH3CO + OH <=> CH3 + CO + OH', [3.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 226 reaction('CH3CO + HO2 <=> CH3 + CO2 + OH', [3.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 227 reaction('CH3CO + H2O2 <=> CH3CHO + HO2', [1.800000e+11, 0.0, 8226.0]) # 86TSA/HAM # Reactions of CH3CHO # Reaction 228 falloff_reaction('CH3 + HCO (+ M) <=> CH3CHO (+ M)', kf=[1.800000e+13, 0.0, 0.0], kf0=[2.200000e+48, -9.588, 5100.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.6173, T3=13.076, T1=2078.0, T2=5093.0)) # TS1, RRKM # Reaction 229 reaction('CH3CHO + H <=> CH3CO + H2', [4.100000e+09, 1.16, 2400.0]) # 92BAU/COB # Reaction 230 reaction('CH3CHO + H <=> CH4 + HCO', [5.000000e+10, 0.0, 0.0]) # 67LAM/CHR # Reaction 231 reaction('CH3CHO + O <=> CH3CO + OH', [5.800000e+12, 0.0, 1800.0]) # 92BAU/COB # Reaction 232 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.350000e+10, 0.73, -1110.0]) # 92BAU/COB # Reaction 233 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [2.000000e-06, 5.6, 2460.0]) # 92BAU/COB # Reaction 234 reaction('CH3CHO + HCO <=> CO + HCO + CH4', [8.000000e+12, 0.0, 10400.0]) # NIST DB # Reaction 235 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.000000e+13, 0.0, 39100.0]) # 92BAU/COB # Reactions of CH2OCH2 (ethylene oxide) # Reaction 236 reaction('CH2OCH2 <=> CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 237 reaction('CH2OCH2 <=> CH3CHO', [7.260000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 238 reaction('CH2OCH2 <=> CH4 + CO', [1.210000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 239 reaction('CH2OCH2 + H <=> CH2OCH + H2', [2.000000e+13, 0.0, 8300.0]) # 83LIF/BEN # Reaction 240 reaction('CH2OCH2 + H <=> C2H3 + H2O', [5.000000e+09, 0.0, 5000.0]) # 83LIF/BEN # Reaction 241 reaction('CH2OCH2 + H <=> C2H4 + OH', [9.510000e+10, 0.0, 5000.0]) # 83LIF/BEN # Reaction 242 reaction('CH2OCH2 + O <=> CH2OCH + OH', [1.910000e+12, 0.0, 5250.0]) # 78BOG/HAN # Reaction 243 reaction('CH2OCH2 + OH <=> CH2OCH + H2O', [1.780000e+13, 0.0, 3610.0]) # 84BOL/KEE # Reaction 244 reaction('CH2OCH2 + CH3 <=> CH2OCH + CH4', [1.070000e+12, 0.0, 11830.0]) # 84BOL/KEE # Reactions of CH2OCH # Reaction 245 three_body_reaction('CH2OCH + M <=> CH3 + CO + M', [3.160000e+14, 0.0, 12000.0]) # 84BOL/KEE # Reaction 246 three_body_reaction('CH2OCH + M <=> CH2CHO + M', [5.000000e+09, 0.0, 0.0]) # 96WUR/McG # Reaction 247 three_body_reaction('CH2OCH + M <=> CH2CO + H + M', [3.000000e+13, 0.0, 8000.0]) # 83LIF/BEN # Reactions of C2H4 # Reaction 248 falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', kf=[8.000000e+12, 0.44, 88770.0], kf0=[7.000000e+50, -9.31, 99860.0], 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=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) # GRI### # Reaction 249 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[1.367000e+09, 1.463, 1355.0], kf0=[2.027000e+39, -6.642, 5769.0], 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=-0.569, T3=299.0, T1=9147.0, T2=-152.4)) # 04-MIL-KLI # Reaction 250 reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.9, 12950.0]) # 96KNY/BEN # Reaction 251 reaction('C2H4 + O <=> C2H3 + OH', [1.510000e+07, 1.9, 3740.0]) # 87MAH/MAR # Reaction 252 reaction('C2H4 + O <=> CH3 + HCO', [1.920000e+07, 1.83, 220.0]) # 87MAH/MAR # Reaction 253 reaction('C2H4 + O <=> CH2 + CH2O', [3.840000e+05, 1.83, 220.0]) # 87MAH/MAR # Reaction 254 reaction('C2H4 + OH <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) # 88LIU/MUL1 # Reaction 255 reaction('C2H4 + HCO <=> C2H5 + CO', [1.000000e+07, 2.0, 8000.0]) # Estimated # Reaction 256 reaction('C2H4 + CH <=> aC3H4 + H', [3.000000e+13, 0.0, 0.0]) # Estimated # Reaction 257 reaction('C2H4 + CH <=> pC3H4 + H', [3.000000e+13, 0.0, 0.0]) # Estimated # Reaction 258 reaction('C2H4 + CH2 <=> aC3H5 + H', [2.000000e+13, 0.0, 6000.0]) # Estimated # Reaction 259 reaction('C2H4 + CH2* <=> H2CC + CH4', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 260 reaction('C2H4 + CH2* <=> aC3H5 + H', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 261 reaction('C2H4 + CH3 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) # GRI # Reaction 262 reaction('C2H4 + CH3 <=> nC3H7', [3.300000e+11, 0.0, 7700.0]) # KP # Reaction 263 reaction('C2H4 + C2H <=> C4H4 + H', [1.200000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 264 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 60800.0]) # 86TSA/HAM # C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf # C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm # Reaction 265 reaction('C2H4 + C2H3 <=> C4H7', [7.930000e+38, -8.47, 14220.0]) # 97WAN/FRE RRKM 1 atm # C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm # Reaction 266 reaction('C2H4 + HO2 <=> CH2OCH2 + OH', [2.820000e+12, 0.0, 17100.0]) # 92BAU/COB # Reactions of C2H5 # Reaction 267 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], 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=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) # GRI # Reaction 268 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # GRI # Reaction 269 reaction('C2H5 + O <=> CH3 + CH2O', [1.604000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 270 reaction('C2H5 + O <=> CH3CHO + H', [8.020000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 271 reaction('C2H5 + O2 <=> C2H4 + HO2', [2.000000e+10, 0.0, 0.0]) # 90BOZ/DEA # Reaction 272 reaction('C2H5 + HO2 <=> C2H6 + O2', [3.000000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 273 reaction('C2H5 + HO2 <=> C2H4 + H2O2', [3.000000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 274 reaction('C2H5 + HO2 <=> CH3 + CH2O + OH', [2.400000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 275 reaction('C2H5 + H2O2 <=> C2H6 + HO2', [8.700000e+09, 0.0, 974.0]) # 86TSA/HAM # Reaction 276 falloff_reaction('C2H5 + CH3 (+ M) <=> C3H8 (+ M)', kf=[4.900000e+14, -0.5, 0.0], kf0=[6.800000e+61, -13.42, 6000.0], 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=1433.9, T2=5328.8)) # 88TSA # Reaction 277 falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H81 (+ M)', kf=[1.500000e+13, 0.0, 0.0], kf0=[1.550000e+56, -11.79, 8984.5], 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=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) # 86TSA/HAM # C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm # Reaction 278 reaction('C2H5 + C2H3 <=> aC3H5 + CH3', [3.900000e+32, -5.22, 19747.0]) # 86TSA/HAM RRKM 1 atm # C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm # Reactions of C2H6 # Reaction 279 reaction('C2H6 + H <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) # GRI # Reaction 280 reaction('C2H6 + O <=> C2H5 + OH', [8.980000e+07, 1.92, 5690.0]) # GRI # Reaction 281 reaction('C2H6 + OH <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) # GRI # Reaction 282 reaction('C2H6 + CH2* <=> C2H5 + CH3', [4.000000e+13, 0.0, -550.0]) # GRI # Reaction 283 reaction('C2H6 + CH3 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) # GRI # Reactions of C3H2 # C2H2 + CH = C3H2 + H 3.00E+13 0.0 0. # C3H2 + O = C2H2 + CO 6.80E+13 0.0 0. # C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0. # C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000. # C3H2 + CH = C4H2 + H 5.00E+13 0.0 0. # C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0. # C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0. # C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0. # C3H2 + H = C3H3 1.00E+13 0.0 0. # C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000. # C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0. # C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720. # C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0. # Reactions of C3H3 # Reaction 284 reaction('C3H3 + H <=> pC3H4', [1.500000e+13, 0.0, 0.0]) # Estimated # Reaction 285 reaction('C3H3 + H <=> aC3H4', [2.500000e+12, 0.0, 0.0]) # Estimated # Reaction 286 reaction('C3H3 + O <=> CH2O + C2H', [2.000000e+13, 0.0, 0.0]) # 89MIL/BOW # Reaction 287 reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.0]) # 88SLA/GUT # Reaction 288 reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # Estimated # Reaction 289 reaction('C3H3 + HO2 <=> aC3H4 + O2', [3.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 290 reaction('C3H3 + HO2 <=> pC3H4 + O2', [2.500000e+12, 0.0, 0.0]) # 99DAV/LAW # Reaction 291 reaction('C3H3 + HCO <=> aC3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 292 reaction('C3H3 + HCO <=> pC3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 293 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 294 reaction('C3H3 + CH <=> iC4H3 + H', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 295 reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 296 falloff_reaction('C3H3 + CH3 (+ M) <=> C4H612 (+ M)', kf=[1.500000e+12, 0.0, 0.0], kf0=[2.600000e+57, -11.94, 9770.0], 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=1340.6, T1=60000.0, T2=9769.8)) # 97WAN/FRE # Reaction 297 reaction('C3H3 + C2H2 <=> C5H5', [6.870000e+55, -12.5, 42025.0]) # 99MOS/LIN # Reaction 298 reaction('C3H3 + C3H3 => C6H5 + H', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 299 reaction('C3H3 + C3H3 => C6H6', [2.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 300 reaction('C3H3 + C4H4 <=> C6H5CH2', [6.530000e+05, 1.28, -4611.0]) # 97JON/BAC # Reaction 301 reaction('C3H3 + C4H6 <=> C6H5CH3 + H', [6.530000e+05, 1.28, -4611.0]) # = C3H3+C4H4 # Reactions of aC3H4 # Reaction 302 reaction('aC3H4 + H <=> C3H3 + H2', [1.300000e+06, 2.0, 5500.0]) # 99DAV/LAW # aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 303 reaction('aC3H4 + H <=> CH3CHCH', [5.400000e+29, -6.09, 16300.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm # aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 304 reaction('aC3H4 + H <=> CH3CCH2', [9.460000e+42, -9.43, 11190.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm # aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm # aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 305 reaction('aC3H4 + H <=> aC3H5', [1.520000e+59, -13.54, 26949.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm # aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm # Reaction 306 reaction('aC3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # 98DAV/LAW # Reaction 307 reaction('aC3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) # 97WAN/FRE # Reaction 308 reaction('aC3H4 + CH3 <=> C3H3 + CH4', [1.300000e+12, 0.0, 7700.0]) # 87WU/KER # Reaction 309 reaction('aC3H4 + CH3 <=> iC4H7', [2.000000e+11, 0.0, 7500.0]) # PW P # Reaction 310 reaction('aC3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reactions of pC3H4 # pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf # pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm # pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm # Reaction 311 reaction('pC3H4 <=> cC3H4', [1.200000e+44, -9.92, 69250.0]) # 99DAV/LAW RRKM 1 atm # pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm # pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm # pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm # pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm # pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm # pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm # Reaction 312 reaction('pC3H4 <=> aC3H4', [5.150000e+60, -13.93, 91117.0]) # 99DAV/LAW RRKM 1 atm # pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm # pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm # pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm # pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm # Reaction 313 reaction('pC3H4 + H <=> aC3H4 + H', [6.270000e+17, -0.91, 10079.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 314 reaction('pC3H4 + H <=> CH3CCH2', [1.660000e+47, -10.58, 13690.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm # Reaction 315 reaction('pC3H4 + H <=> CH3CHCH', [5.500000e+28, -5.74, 4300.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm # Reaction 316 reaction('pC3H4 + H <=> aC3H5', [4.910000e+60, -14.37, 31644.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm # Reaction 317 reaction('pC3H4 + H <=> C3H3 + H2', [1.300000e+06, 2.0, 5500.0]) # 97WAN/FRE # Reaction 318 reaction('pC3H4 + C3H3 <=> aC3H4 + C3H3', [6.140000e+06, 1.74, 10450.0]) # Estimated # Reaction 319 reaction('pC3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # 96ADU/BLU# # Reaction 320 reaction('pC3H4 + O <=> C2H4 + CO', [1.000000e+13, 0.0, 2250.0]) # 96ADU/BLU# # Reaction 321 reaction('pC3H4 + OH <=> C3H3 + H2O', [1.000000e+06, 2.0, 100.0]) # 98DAV/LAW # Reaction 322 reaction('pC3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # Estimated # Reaction 323 reaction('pC3H4 + CH3 <=> C3H3 + CH4', [1.800000e+12, 0.0, 7700.0]) # 87WU/KER # Reactions of cC3H4 # cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf # cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm # cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm # Reaction 324 reaction('cC3H4 <=> aC3H4', [4.890000e+41, -9.17, 49594.0]) # 99DAV/LAW RRKM 1 atm # cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm # cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm # cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm # cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm # Reactions of allyl # Reaction 325 falloff_reaction('aC3H5 + H (+ M) <=> C3H6 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], 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=1096.6, T1=1096.6, T2=6859.5)) # 91TSA # Reaction 326 reaction('aC3H5 + H <=> aC3H4 + H2', [1.800000e+13, 0.0, 0.0]) # 91TSA # Reaction 327 reaction('aC3H5 + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # 91TSA # aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm # Reaction 328 reaction('aC3H5 + OH <=> C2H3CHO + H + H', [4.200000e+32, -5.16, 30126.0]) # 91TSA RRKM 1 atm # aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm # Reaction 329 reaction('aC3H5 + OH <=> aC3H4 + H2O', [6.000000e+12, 0.0, 0.0]) # 91TSA # Reaction 330 reaction('aC3H5 + O2 <=> aC3H4 + HO2', [4.990000e+15, -1.4, 22428.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm # Reaction 331 reaction('aC3H5 + O2 <=> CH3CO + CH2O', [1.190000e+15, -1.01, 20128.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm # Reaction 332 reaction('aC3H5 + O2 <=> C2H3CHO + OH', [1.820000e+13, -0.41, 22859.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm # Reaction 333 reaction('aC3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) # 92BAU/COB # Reaction 334 reaction('aC3H5 + HO2 <=> OH + C2H3 + CH2O', [6.600000e+12, 0.0, 0.0]) # 92BAU/COB # Reaction 335 reaction('aC3H5 + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # 91TSA # Reaction 336 falloff_reaction('aC3H5 + CH3 (+ M) <=> C4H81 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], 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=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # 91TSA # Reaction 337 reaction('aC3H5 + CH3 <=> aC3H4 + CH4', [3.000000e+12, -0.32, -131.0]) # 91TSA ! # aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm # Reaction 338 reaction('aC3H5 <=> CH3CCH2', [7.060000e+56, -14.08, 75868.0]) # 99DAV/LAW RRKM 1 atm # aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm # aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm # aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm # aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm # aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm # Reaction 339 reaction('aC3H5 <=> CH3CHCH', [5.000000e+51, -13.02, 73300.0]) # 99DAV/LAW RRKM 1 atm # aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm # aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm # aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA # Reaction 340 reaction('aC3H5 + C2H2 <=> lC5H7', [8.380000e+30, -6.242, 12824.0]) # 90DEAN # Reactions of CH3CCH2 # CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 341 reaction('CH3CCH2 <=> CH3CHCH', [1.500000e+48, -12.71, 53900.0]) # 99DAV/LAW RRKM 1 atm # CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm # CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm # Reaction 342 reaction('CH3CCH2 + H <=> pC3H4 + H2', [3.340000e+12, 0.0, 0.0]) # 99DAV/LAW # Reaction 343 reaction('CH3CCH2 + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 344 reaction('CH3CCH2 + OH <=> CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 345 reaction('CH3CCH2 + O2 <=> CH3CO + CH2O', [1.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 346 reaction('CH3CCH2 + HO2 <=> CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # Estimated # Reaction 347 reaction('CH3CCH2 + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 348 reaction('CH3CCH2 + CH3 <=> pC3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 349 reaction('CH3CCH2 + CH3 <=> iC4H8', [2.000000e+13, 0.0, 0.0]) # PW P # Reactions of CH3CHCH # Reaction 350 reaction('CH3CHCH + H <=> pC3H4 + H2', [3.340000e+12, 0.0, 0.0]) # = CH3CCH2+H # Reaction 351 reaction('CH3CHCH + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 352 reaction('CH3CHCH + OH <=> C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 353 reaction('CH3CHCH + O2 <=> CH3CHO + HCO', [1.000000e+11, 0.0, 0.0]) # = CH3CCH2+O2 # Reaction 354 reaction('CH3CHCH + HO2 <=> C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # = CH3CCH2+HO2 # Reaction 355 reaction('CH3CHCH + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # = CH3CCH2+HCO # Reaction 356 reaction('CH3CHCH + CH3 <=> pC3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # = CH3CCH2+CH3 # Reactions of C3H6 # Reaction 357 falloff_reaction('C3H6 + H (+ M) <=> nC3H7 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], 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=48097.0)) # 91TSA # Reaction 358 falloff_reaction('C3H6 + H (+ M) <=> iC3H7 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], 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=6844.3)) # 91TSA # C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm # Reaction 359 reaction('C3H6 + H <=> C2H4 + CH3', [8.000000e+21, -2.39, 11180.0]) # 91TSA RRKM 1 atm # C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm # Reaction 360 reaction('C3H6 + H <=> aC3H5 + H2', [1.730000e+05, 2.5, 2490.0]) # 91TSA # Reaction 361 reaction('C3H6 + H <=> CH3CCH2 + H2', [4.000000e+05, 2.5, 9790.0]) # 91TSA # Reaction 362 reaction('C3H6 + H <=> CH3CHCH + H2', [8.040000e+05, 2.5, 12283.0]) # 91TSA # Reaction 363 reaction('C3H6 + O <=> CH2CO + CH3 + H', [8.000000e+07, 1.65, 327.0]) # 91TSA # Reaction 364 reaction('C3H6 + O <=> C2H3CHO + H + H', [4.000000e+07, 1.65, 327.0]) # 91TSA # Reaction 365 reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.0]) # 91TSA # Reaction 366 reaction('C3H6 + O <=> aC3H5 + OH', [1.800000e+11, 0.7, 5880.0]) # 91TSA # Reaction 367 reaction('C3H6 + O <=> CH3CCH2 + OH', [6.000000e+10, 0.7, 7630.0]) # 91TSA # Reaction 368 reaction('C3H6 + O <=> CH3CHCH + OH', [1.210000e+11, 0.7, 8960.0]) # 91TSA # Reaction 369 reaction('C3H6 + OH <=> aC3H5 + H2O', [3.100000e+06, 2.0, -298.0]) # 91TSA # Reaction 370 reaction('C3H6 + OH <=> CH3CCH2 + H2O', [1.100000e+06, 2.0, 1450.0]) # 91TSA # Reaction 371 reaction('C3H6 + OH <=> CH3CHCH + H2O', [2.140000e+06, 2.0, 2778.0]) # 91TSA # Reaction 372 reaction('C3H6 + HO2 <=> aC3H5 + H2O2', [9.600000e+03, 2.6, 13910.0]) # 91TSA # Reaction 373 reaction('C3H6 + CH3 <=> aC3H5 + CH4', [2.200000e+00, 3.5, 5675.0]) # 91TSA # Reaction 374 reaction('C3H6 + CH3 <=> CH3CCH2 + CH4', [8.400000e-01, 3.5, 11660.0]) # 91TSA # Reaction 375 reaction('C3H6 + CH3 <=> CH3CHCH + CH4', [1.350000e+00, 3.5, 12848.0]) # 91TSA # Reaction 376 reaction('C3H6 + C2H3 <=> C4H6 + CH3', [7.230000e+11, 0.0, 5000.0]) # 91TSA # Reaction 377 reaction('C3H6 + HO2 <=> CH3CHOCH2 + OH', [1.090000e+12, 0.0, 14200.0]) # 85BAL/HIS # Reactions of C2H3CHO # Reaction 378 reaction('C2H3CHO + H <=> C2H4 + HCO', [1.080000e+11, 0.454, 5820.0]) # = C2H4+H # Reaction 379 reaction('C2H3CHO + O <=> C2H3 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # = CH2O+O # Reaction 380 reaction('C2H3CHO + O <=> CH2O + CH2CO', [1.900000e+07, 1.8, 220.0]) # = C2H4+O # Reaction 381 reaction('C2H3CHO + OH <=> C2H3 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # = CH2O+OH # Reaction 382 reaction('C2H3CHO + CH3 <=> CH2CHCO + CH4', [2.000000e+13, 0.0, 11000.0]) # Estimated # Reaction 383 reaction('C2H3CHO + C2H3 <=> C4H6 + HCO', [2.800000e+21, -2.44, 14720.0]) # = C2H4+C2H3 # Reactions of CH2CHCO # Reaction 384 reaction('CH2CHCO <=> C2H3 + CO', [1.000000e+14, 0.0, 27000.0]) # Estimated # Reaction 385 reaction('CH2CHCO + H <=> C2H3CHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of CH3CHOCH2 # Reaction 386 reaction('CH3CHOCH2 <=> CH3CH2CHO', [1.840000e+14, 0.0, 58500.0]) # 77FLO # Reaction 387 reaction('CH3CHOCH2 <=> C2H5 + HCO', [2.450000e+13, 0.0, 58500.0]) # 94LIF/TAM # Reaction 388 reaction('CH3CHOCH2 <=> CH3 + CH2CHO', [2.450000e+13, 0.0, 58800.0]) # 94LIF/TAM # Reaction 389 reaction('CH3CHOCH2 <=> CH3COCH3', [1.010000e+14, 0.0, 59900.0]) # 77FLO # Reaction 390 reaction('CH3CHOCH2 <=> CH3 + CH3CO', [4.540000e+13, 0.0, 59900.0]) # 94LIF/TAM # Reactions of iC3H7 # Reaction 391 falloff_reaction('iC3H7 + H (+ M) <=> C3H8 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], 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=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # 88TSA # iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm # Reaction 392 reaction('iC3H7 + H <=> CH3 + C2H5', [1.400000e+28, -3.94, 15916.0]) # 88TSA RRKM 1 atm # iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm # Reaction 393 reaction('iC3H7 + H <=> C3H6 + H2', [3.200000e+12, 0.0, 0.0]) # 88TSA # Reaction 394 reaction('iC3H7 + O <=> CH3CHO + CH3', [9.600000e+13, 0.0, 0.0]) # 88TSA # Reaction 395 reaction('iC3H7 + OH <=> C3H6 + H2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 396 reaction('iC3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) # 88TSA # Reaction 397 reaction('iC3H7 + HO2 <=> CH3CHO + CH3 + OH', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 398 reaction('iC3H7 + HCO <=> C3H8 + CO', [1.200000e+14, 0.0, 0.0]) # 88TSA # Reaction 399 reaction('iC3H7 + CH3 <=> CH4 + C3H6', [2.200000e+14, -0.68, 0.0]) # 88TSA # Reactions of nC3H7 # Reaction 400 falloff_reaction('nC3H7 + H (+ M) <=> C3H8 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], 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=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # 88TSA # nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm # Reaction 401 reaction('nC3H7 + H <=> C2H5 + CH3', [3.700000e+24, -2.92, 12505.0]) # 88TSA RRKM 1 atm # nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm # Reaction 402 reaction('nC3H7 + H <=> C3H6 + H2', [1.800000e+12, 0.0, 0.0]) # 88TSA # Reaction 403 reaction('nC3H7 + O <=> C2H5 + CH2O', [9.600000e+13, 0.0, 0.0]) # 88TSA # Reaction 404 reaction('nC3H7 + OH <=> C3H6 + H2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 405 reaction('nC3H7 + O2 <=> C3H6 + HO2', [9.000000e+10, 0.0, 0.0]) # 88TSA # Reaction 406 reaction('nC3H7 + HO2 <=> C2H5 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 407 reaction('nC3H7 + HCO <=> C3H8 + CO', [6.000000e+13, 0.0, 0.0]) # 88TSA # Reaction 408 reaction('nC3H7 + CH3 <=> CH4 + C3H6', [1.100000e+13, 0.0, 0.0]) # 88TSA # Reactions of C3H8 # Reaction 409 reaction('C3H8 + H <=> H2 + nC3H7', [1.300000e+06, 2.54, 6756.0]) # 88TSA # Reaction 410 reaction('C3H8 + H <=> H2 + iC3H7', [1.300000e+06, 2.4, 4471.0]) # 88TSA # Reaction 411 reaction('C3H8 + O <=> nC3H7 + OH', [1.900000e+05, 2.68, 3716.0]) # 88TSA # Reaction 412 reaction('C3H8 + O <=> iC3H7 + OH', [4.760000e+04, 2.71, 2106.0]) # 88TSA # Reaction 413 reaction('C3H8 + OH <=> nC3H7 + H2O', [1.400000e+03, 2.66, 527.0]) # 88TSA # Reaction 414 reaction('C3H8 + OH <=> iC3H7 + H2O', [2.700000e+04, 2.39, 393.0]) # 88TSA # Reaction 415 reaction('C3H8 + O2 <=> nC3H7 + HO2', [4.000000e+13, 0.0, 50930.0]) # 88TSA # Reaction 416 reaction('C3H8 + O2 <=> iC3H7 + HO2', [4.000000e+13, 0.0, 47590.0]) # 88TSA # Reaction 417 reaction('C3H8 + HO2 <=> nC3H7 + H2O2', [4.760000e+04, 2.55, 16490.0]) # 88TSA # Reaction 418 reaction('C3H8 + HO2 <=> iC3H7 + H2O2', [9.640000e+03, 2.6, 13910.0]) # 88TSA # Reaction 419 reaction('C3H8 + CH3 <=> CH4 + nC3H7', [9.030000e-01, 3.65, 7153.0]) # 88TSA # Reaction 420 reaction('C3H8 + CH3 <=> CH4 + iC3H7', [1.510000e+00, 3.46, 5480.0]) # 88TSA # Reactions of C4H2 # C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM WAN/FRE # C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM WAN/FRE # Reaction 421 reaction('C4H2 + H <=> nC4H3', [1.100000e+42, -8.72, 15300.0]) # 760 Torr RRKM WAN/FRE # C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM WAN/FRE # C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM WAN/FRE # Reaction 422 reaction('C4H2 + H <=> iC4H3', [1.100000e+30, -4.92, 10800.0]) # 760 Torr RRKM WAN/FRE # Reaction 423 reaction('C4H2 + OH <=> H2C4O + H', [6.600000e+12, 0.0, -410.0]) # 84PER # Reaction 424 reaction('C4H2 + C2H <=> C6H2 + H', [9.600000e+13, 0.0, 0.0]) # = C2H2 + C2H # C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM WAN/FRE # C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM WAN/FRE # Reaction 425 reaction('C4H2 + C2H <=> C6H3', [4.500000e+37, -7.68, 7100.0]) # 760 Torr RRKM WAN/FRE # Reactions of H2C4O # Reaction 426 reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # 92MIL/MEL # Reaction 427 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # 92MIL/MEL # Reactions of nC4H3 # nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM WAN/FRE # nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM WAN/FRE # Reaction 428 reaction('nC4H3 <=> iC4H3', [4.100000e+43, -9.49, 53000.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM WAN/FRE # nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM WAN/FRE # Reaction 429 reaction('nC4H3 + H <=> iC4H3 + H', [2.500000e+20, -1.67, 10800.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM WAN/FRE # nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM WAN/FRE # Reaction 430 reaction('nC4H3 + H <=> C2H2 + H2CC', [6.300000e+25, -3.34, 10014.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM WAN/FRE # nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM WAN/FRE # Reaction 431 reaction('nC4H3 + H <=> C4H4', [2.000000e+47, -10.26, 13070.0]) # 760 Torr RRKM WAN/FRE # Reaction 432 reaction('nC4H3 + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # = 0.5*C2H3+H # Reaction 433 reaction('nC4H3 + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) # = 0.5*C2H3+OH # nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM WAN/FRE # Reaction 434 reaction('nC4H3 + C2H2 <=> l-C6H4 + H', [2.500000e+14, -0.56, 10600.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 1.40E+67 -17.42 23000. ! 10 Torr RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 2.30E+68 -17.65 24400. ! 20 Torr RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 9.80E+68 -17.58 26500. ! 90 Torr RRKM WAN/FRE # Reaction 435 reaction('nC4H3 + C2H2 <=> C6H5', [9.600000e+70, -17.77, 31300.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 1.90E+63 -15.25 30600. ! 7600 Torr RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM WAN/FRE # Reaction 436 reaction('nC4H3 + C2H2 <=> o-C6H4 + H', [6.900000e+46, -10.01, 30100.0]) # 760 Torr RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM WAN/FRE # Reactions of iC4H3 # iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM WAN/FRE # iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM WAN/FRE # Reaction 437 reaction('iC4H3 + H <=> C2H2 + H2CC', [2.800000e+23, -2.55, 10780.0]) # 760 Torr RRKM WAN/FRE # iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM WAN/FRE # iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM WAN/FRE # Reaction 438 reaction('iC4H3 + H <=> C4H4', [3.400000e+43, -9.01, 12120.0]) # 760 Torr RRKM WAN/FRE # Reaction 439 reaction('iC4H3 + H <=> C4H2 + H2', [6.000000e+13, 0.0, 0.0]) # = C2H3+H # Reaction 440 reaction('iC4H3 + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) # = C2H3+OH # Reaction 441 reaction('iC4H3 + O2 <=> HCCO + CH2CO', [7.860000e+16, -1.8, 0.0]) # 89SLA/BER # Reactions of C4H4 # C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM WAN/FRE # C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM WAN/FRE # C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM WAN/FRE # Reaction 442 reaction('C4H4 + H <=> nC4H5', [1.300000e+51, -11.92, 16500.0]) # 760 Torr RRKM WAN/FRE # C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM WAN/FRE # C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM WAN/FRE # C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM WAN/FRE # C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM WAN/FRE # Reaction 443 reaction('C4H4 + H <=> iC4H5', [4.900000e+51, -11.92, 17700.0]) # 760 Torr RRKM WAN/FRE # C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM WAN/FRE # Reaction 444 reaction('C4H4 + H <=> nC4H3 + H2', [6.650000e+05, 2.53, 12240.0]) # 97WAN/FRE # Reaction 445 reaction('C4H4 + H <=> iC4H3 + H2', [3.330000e+05, 2.53, 9240.0]) # 97WAN/FRE # Reaction 446 reaction('C4H4 + OH <=> nC4H3 + H2O', [3.100000e+07, 2.0, 3430.0]) # 97WAN/FRE # Reaction 447 reaction('C4H4 + OH <=> iC4H3 + H2O', [1.550000e+07, 2.0, 430.0]) # 97WAN/FRE # Reaction 448 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # = C4H6+O # Reaction 449 reaction('C4H4 + C2H <=> l-C6H4 + H', [1.200000e+13, 0.0, 0.0]) # = C2H+C2H4 # Reactions of nC4H5 # nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM WAN/FRE # nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM WAN/FRE # nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM WAN/FRE # Reaction 450 reaction('nC4H5 <=> iC4H5', [1.500000e+67, -16.89, 59100.0]) # 760 Torr RRKM WAN/FRE # nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM WAN/FRE # nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr WAN/FRE # nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr WAN/FRE # Reaction 451 reaction('nC4H5 + H <=> iC4H5 + H', [3.100000e+26, -3.35, 17423.0]) # RRKM 760 Torr WAN/FRE # Reaction 452 reaction('nC4H5 + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 453 reaction('nC4H5 + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 454 reaction('nC4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 455 reaction('nC4H5 + HO2 <=> C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 456 reaction('nC4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # 97WAN/FRE # Reaction 457 reaction('nC4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Estimated # Reaction 458 reaction('nC4H5 + O2 <=> CH2CHCHCHO + O', [3.000000e+11, 0.29, 11.0]) # = C2H3+O2=>CH2CHO+O # Reaction 459 reaction('nC4H5 + O2 <=> HCO + C2H3CHO', [9.200000e+16, -1.39, 1010.0]) # = C2H3+O2=>HCO+CH2O # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM WAN/FRE # Reaction 460 reaction('nC4H5 + C2H2 <=> C6H6 + H', [1.600000e+16, -1.33, 5400.0]) # 760 Torr RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM WAN/FRE # Reaction 461 reaction('nC4H5 + C2H3 <=> C6H6 + H2', [1.840000e-13, 7.07, -3611.0]) # 89WES/DEA # nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT # Reactions of iC4H5 # Reaction 462 reaction('iC4H5 + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 463 reaction('iC4H5 + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.0]) # Estimated # Reaction 464 reaction('iC4H5 + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 465 reaction('iC4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 466 reaction('iC4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Estimated # Reaction 467 reaction('iC4H5 + HO2 <=> C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 468 reaction('iC4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # 97WAN/FRE # Reaction 469 reaction('iC4H5 + O2 <=> CH2CO + CH2CHO', [2.160000e+10, 0.0, 2500.0]) # = C4H5-2+O2 # iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated # Reactions of C4H5-2 # Reaction 470 reaction('C4H5-2 <=> iC4H5', [1.500000e+67, -16.89, 59100.0]) # = nC4H5=>iC4H5 # Reaction 471 reaction('iC4H5 + H <=> C4H5-2 + H', [3.100000e+26, -3.35, 17423.0]) # = nC4H5+H=>iC4H5+H # Reaction 472 reaction('C4H5-2 + HO2 <=> OH + C2H2 + CH3CO', [8.000000e+11, 0.0, 0.0]) # Estimated # Reaction 473 reaction('C4H5-2 + O2 <=> CH3CO + CH2CO', [2.160000e+10, 0.0, 2500.0]) # 92SLA/BEN # Reaction 474 reaction('C4H5-2 + C2H2 <=> C6H6 + H', [5.000000e+14, 0.0, 25000.0]) # Estimated # Reaction 475 reaction('C4H5-2 + C2H4 <=> C5H6 + CH3', [5.000000e+14, 0.0, 25000.0]) # Estimated # Reactions of 1,3-C4H6 # C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr WAN/FRE # C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr WAN/FRE # Reaction 476 reaction('C4H6 <=> iC4H5 + H', [5.700000e+36, -6.27, 112353.0]) # RRKM 760 Torr WAN/FRE # C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr WAN/FRE # C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr WAN/FRE # Reaction 477 reaction('C4H6 <=> nC4H5 + H', [5.300000e+44, -8.62, 123608.0]) # RRKM 760 Torr WAN/FRE # Reaction 478 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # 96HID/HIG # Reaction 479 reaction('C4H6 + H <=> nC4H5 + H2', [1.330000e+06, 2.53, 12240.0]) # = C2H4+H # Reaction 480 reaction('C4H6 + H <=> iC4H5 + H2', [6.650000e+05, 2.53, 9240.0]) # Estimated # C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM WAN/FRE # C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM WAN/FRE # Reaction 481 reaction('C4H6 + H <=> C2H4 + C2H3', [1.460000e+30, -4.34, 21647.0]) # 97WAN/FRE 1 atm # C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm # Reaction 482 reaction('C4H6 + H <=> pC3H4 + CH3', [2.000000e+12, 0.0, 7000.0]) # Estimated # Reaction 483 reaction('C4H6 + H <=> aC3H4 + CH3', [2.000000e+12, 0.0, 7000.0]) # Estimated # Reaction 484 reaction('C4H6 + O <=> nC4H5 + OH', [7.500000e+06, 1.9, 3740.0]) # = C2h4+O # Reaction 485 reaction('C4H6 + O <=> iC4H5 + OH', [7.500000e+06, 1.9, 3740.0]) # = C2h4+O # Reaction 486 reaction('C4H6 + O <=> CH3CHCHCO + H', [1.500000e+08, 1.45, -860.0]) # 93ADU/FON# # Reaction 487 reaction('C4H6 + O <=> CH2CHCHCHO + H', [4.500000e+08, 1.45, -860.0]) # 93ADU/FON# # Reaction 488 reaction('C4H6 + OH <=> nC4H5 + H2O', [6.200000e+06, 2.0, 3430.0]) # 88LIU/MUL # Reaction 489 reaction('C4H6 + OH <=> iC4H5 + H2O', [3.100000e+06, 2.0, 430.0]) # Estimated # Reaction 490 reaction('C4H6 + HO2 <=> C4H6O25 + OH', [1.200000e+12, 0.0, 14000.0]) # Estimated # Reaction 491 reaction('C4H6 + HO2 <=> C2H3CHOCH2 + OH', [4.800000e+12, 0.0, 14000.0]) # Estimated # Reaction 492 reaction('C4H6 + CH3 <=> nC4H5 + CH4', [2.000000e+14, 0.0, 22800.0]) # 96HID/HIG # Reaction 493 reaction('C4H6 + CH3 <=> iC4H5 + CH4', [1.000000e+14, 0.0, 19800.0]) # 96HID/HIG # Reaction 494 reaction('C4H6 + C2H3 <=> nC4H5 + C2H4', [5.000000e+13, 0.0, 22800.0]) # 96HID/HIG # Reaction 495 reaction('C4H6 + C2H3 <=> iC4H5 + C2H4', [2.500000e+13, 0.0, 19800.0]) # 96HID/HIG # Reaction 496 reaction('C4H6 + C3H3 <=> nC4H5 + aC3H4', [1.000000e+13, 0.0, 22500.0]) # 96HID/HIG # Reaction 497 reaction('C4H6 + C3H3 <=> iC4H5 + aC3H4', [5.000000e+12, 0.0, 19500.0]) # 96HID/HIG # Reaction 498 reaction('C4H6 + aC3H5 <=> nC4H5 + C3H6', [1.000000e+13, 0.0, 22500.0]) # Estimated # Reaction 499 reaction('C4H6 + aC3H5 <=> iC4H5 + C3H6', [5.000000e+12, 0.0, 19500.0]) # Estimated # Reaction 500 reaction('C4H6 + C2H3 <=> C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) # 95LEU/LIN # Reactions of 1,2-C4H6 # Reaction 501 reaction('C4H612 <=> iC4H5 + H', [4.200000e+15, 0.0, 92600.0]) # 95LEU/LIN # Reaction 502 reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) # Estimated # Reaction 503 reaction('C4H612 + H <=> iC4H5 + H2', [1.700000e+05, 2.5, 2490.0]) # = C3H6+H # Reaction 504 reaction('C4H612 + H <=> aC3H4 + CH3', [2.000000e+13, 0.0, 2000.0]) # 97WAN/FRE # Reaction 505 reaction('C4H612 + H <=> pC3H4 + CH3', [2.000000e+13, 0.0, 2000.0]) # 97WAN/FRE # Reaction 506 reaction('C4H612 + CH3 <=> iC4H5 + CH4', [7.000000e+13, 0.0, 18500.0]) # 88KER/SIN # Reaction 507 reaction('C4H612 + O <=> CH2CO + C2H4', [1.200000e+08, 1.65, 327.0]) # = C3H6+O # Reaction 508 reaction('C4H612 + O <=> iC4H5 + OH', [1.800000e+11, 0.7, 5880.0]) # = C3H6+O # Reaction 509 reaction('C4H612 + OH <=> iC4H5 + H2O', [3.100000e+06, 2.0, -298.0]) # = C3H6+OH # Reaction 510 reaction('C4H612 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # 96HID/HIG # Reactions of C4H6-2 # Reaction 511 reaction('C4H6-2 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # 96HID/HIG # Reaction 512 reaction('C4H6-2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # 96HID/HIG # Reaction 513 reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) # Estimated # Reaction 514 reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) # = C3H6+H # Reaction 515 reaction('C4H6-2 + H <=> CH3 + pC3H4', [2.600000e+05, 2.5, 1000.0]) # 96HID/HIG # Reaction 516 reaction('C4H6-2 <=> H + C4H5-2', [5.000000e+15, 0.0, 87300.0]) # 96HID/HIG # Reaction 517 reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) # Estimated # Reactions of C4H6O isomers # Reaction 518 reaction('C2H3CHOCH2 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) # 76CRA/LUT # Reaction 519 reaction('C4H6O23 <=> CH3CHCHCHO', [1.950000e+13, 0.0, 49400.0]) # 89LIF/BID # Reaction 520 reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) # 89LIF/BID # Reaction 521 reaction('C4H6O23 <=> C2H2 + CH2OCH2', [1.000000e+16, 0.0, 75800.0]) # 89LIF/BID # Reaction 522 reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) # 86LIF/BID1 # Reactions of C4H4O # Reaction 523 reaction('C4H4O <=> CO + pC3H4', [1.780000e+15, 0.0, 77500.0]) # 86LIF/BID2 # Reaction 524 reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) # 86LIF/BID2 # Reactions of CH3CHCHCHO # Reaction 525 reaction('CH3CHCHCHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # = HCCCHO=>C2H2+CO # Reaction 526 reaction('CH3CHCHCHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) # = C3H6+H=>aC3H5+H2 # Reaction 527 reaction('CH3CHCHCHO + H <=> CH3CHCHCO + H2', [1.000000e+05, 2.5, 2490.0]) # Estimated # Reaction 528 reaction('CH3CHCHCHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 # Reaction 529 reaction('CH3CHCHCHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 # Reaction 530 reaction('CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) # = C3H6+CH3=>aC3H5+CH4 # Reaction 531 reaction('CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4', [1.100000e+00, 3.5, 5675.0]) # Estimated # Reaction 532 reaction('CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4', [2.210000e+00, 3.5, 4682.0]) # =C3H6+C2H3=>aC3H5+C2H4 # Reaction 533 reaction('CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4', [1.110000e+00, 3.5, 4682.0]) # Estimated # Reactions of CH3CHCHCO # Reaction 534 reaction('CH3CHCHCO <=> CH3CHCH + CO', [1.000000e+14, 0.0, 30000.0]) # Estimated # Reaction 535 reaction('CH3CHCHCO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of CH2CHCHCHO # Reaction 536 reaction('CH2CHCHCHO <=> aC3H5 + CO', [1.000000e+14, 0.0, 25000.0]) # Estimated # Reaction 537 reaction('CH2CHCHCHO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of C4H7 # Reaction 538 reaction('C4H7 <=> C4H6 + H', [2.480000e+53, -12.3, 52000.0]) # 97WAN/FRE # C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm # Reaction 539 falloff_reaction('C4H7 + H (+ M) <=> C4H81 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], 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=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 540 reaction('C4H7 + H <=> CH3 + aC3H5', [2.000000e+21, -2.0, 11000.0]) # Estimated # Reaction 541 reaction('C4H7 + H <=> C4H6 + H2', [1.800000e+12, 0.0, 0.0]) # = nC3H7+H # Reaction 542 reaction('C4H7 + O2 <=> C4H6 + HO2', [1.000000e+11, 0.0, 0.0]) # Estimated # Reaction 543 reaction('C4H7 + HO2 <=> CH2O + OH + aC3H5', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 544 reaction('C4H7 + HCO <=> C4H81 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 545 reaction('C4H7 + CH3 <=> C4H6 + CH4', [1.100000e+13, 0.0, 0.0]) # = nC3H7+CH3 # Reaction of iC4H7 2-methylpropen-3-yl # Reaction 546 falloff_reaction('iC4H7 + H (+ M) <=> iC4H8 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], 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=1096.6, T1=1096.6, T2=6859.5)) # =(aC3H5+H) TS5 600cm-1 # iC4H7+H = CH3CCH2+CH3 2.20E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm # Reaction 547 reaction('iC4H7 + H <=> CH3CCH2 + CH3', [2.600000e+45, -8.19, 37890.0]) # =(aC3H5+H) TS5 1 atm # iC4H7+H = CH3CCH2+CH3 3.40E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm # Reaction 548 reaction('iC4H7 + O <=> CH2O + CH3CCH2', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 549 reaction('iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH', [4.000000e+12, 0.0, 0.0]) # Estimated # Reactions of 1-butene # Reaction 550 falloff_reaction('C4H81 + H (+ M) <=> pC4H9 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], 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=48097.0)) # =(C3H6+H) TS5 600 cm-1 # Reaction 551 falloff_reaction('C4H81 + H (+ M) <=> sC4H9 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], 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=6844.3)) # =(C3H6+H) TS5 600 cm-1 # Reaction 552 reaction('C4H81 + H <=> C2H4 + C2H5', [1.600000e+22, -2.39, 11180.0]) # = C3H6+H # Reaction 553 reaction('C4H81 + H <=> C3H6 + CH3', [3.200000e+22, -2.39, 11180.0]) # Estimated # Reaction 554 reaction('C4H81 + H <=> C4H7 + H2', [6.500000e+05, 2.54, 6756.0]) # = (C3H8+H)/2 # Reaction 555 reaction('C4H81 + O <=> nC3H7 + HCO', [3.300000e+08, 1.45, -402.0]) # 91KO/ADU # Reaction 556 reaction('C4H81 + O <=> C4H7 + OH', [1.500000e+13, 0.0, 5760.0], options='duplicate') # 91KO/ADU # Reaction 557 reaction('C4H81 + O <=> C4H7 + OH', [2.600000e+13, 0.0, 4470.0], options='duplicate') # 91KO/ADU # Reaction 558 reaction('C4H81 + OH <=> C4H7 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 559 reaction('C4H81 + O2 <=> C4H7 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 560 reaction('C4H81 + HO2 <=> C4H7 + H2O2', [1.000000e+12, 0.0, 14340.0]) # 89WAL # Reaction 561 reaction('C4H81 + CH3 <=> C4H7 + CH4', [4.500000e-01, 3.65, 7153.0]) # =(C3H8+CH3) # Reactions of 2-butene # Reaction 562 falloff_reaction('C4H82 + H (+ M) <=> sC4H9 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], 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=6844.3)) # =(C3H6+H=iC3H7) TS5 600cm-1 # Reaction 563 reaction('C4H82 + H <=> C4H7 + H2', [3.400000e+05, 2.5, 2490.0]) # =(C3H6+H)*2 TS5 k(a) # Reaction 564 reaction('C4H82 + O <=> C2H4 + CH3CHO', [2.400000e+08, 1.65, 327.0]) # =(C3H6+O)*2 TS5 k(a+b) # Reaction 565 reaction('C4H82 + OH <=> C4H7 + H2O', [6.200000e+06, 2.0, -298.0]) # =(C3H6+OH)*2 TS5 # Reaction 566 reaction('C4H82 + O2 <=> C4H7 + HO2', [5.000000e+13, 0.0, 53300.0]) # Estimated # Reaction 567 reaction('C4H82 + HO2 <=> C4H7 + H2O2', [1.900000e+04, 2.6, 13910.0]) # =(C3H6+HO2)*2 TS5 # Reaction 568 reaction('C4H82 + CH3 <=> C4H7 + CH4', [4.400000e+00, 3.5, 5675.0]) # =(C3H6+CH3)*2 TS5 k(c) # Reactions of i-butene # Reaction 569 falloff_reaction('iC4H8 + H (+ M) <=> iC4H9 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], 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=48097.0)) # =(C3H6+H=nC3H7) TS5 600 cm-1 # Reaction 570 reaction('iC4H8 + H <=> iC4H7 + H2', [1.200000e+06, 2.54, 6760.0]) # =(iC4H10+H)*2/3 TS4 # iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm # Reaction 571 reaction('iC4H8 + H <=> C3H6 + CH3', [8.000000e+21, -2.39, 11180.0]) # =(iC4H8+H) TS5 1 atm # iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm # Reaction 572 reaction('iC4H8 + O <=> CH3 + CH3 + CH2CO', [1.200000e+08, 1.65, 327.0]) # =(C3H6+O) TS5 # Reaction 573 reaction('iC4H8 + O <=> iC3H7 + HCO', [3.500000e+07, 1.65, -972.0]) # =(C3H6+O) TS5 k(c) # Reaction 574 reaction('iC4H8 + O <=> iC4H7 + OH', [2.900000e+05, 2.5, 3640.0]) # =(iC4H10+O)*2/3 TS4 # Reaction 575 reaction('iC4H8 + OH <=> iC4H7 + H2O', [1.500000e+08, 1.53, 775.0]) # =(iC4H10+OH)*2/3 TS4 # Reaction 576 reaction('iC4H8 + HO2 <=> iC4H7 + H2O2', [2.000000e+04, 2.55, 15500.0]) # =(iC4H10+HO2)*2/3 TS4 # Reaction 577 reaction('iC4H8 + O2 <=> iC4H7 + HO2', [2.700000e+13, 0.0, 50900.0]) # =(iC4H10+O2)*2/3 TS4 # Reaction 578 reaction('iC4H8 + CH3 <=> iC4H7 + CH4', [9.100000e-01, 3.65, 7150.0]) # =(iC4H10+CH3)*2/3 TS4 # Reactions of 1-butyl # Reaction 579 reaction('C2H4 + C2H5 <=> pC4H9', [1.500000e+11, 0.0, 7300.0]) # KP, P # Reaction 580 falloff_reaction('pC4H9 + H (+ M) <=> C4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], 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=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) TS3 600 cm-1 # pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm # Reaction 581 reaction('pC4H9 + H <=> C2H5 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) TS3 1 atm # pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm # Reaction 582 reaction('pC4H9 + H <=> C4H81 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) TS4 # Reaction 583 reaction('pC4H9 + O <=> nC3H7 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) TS3 ka+kb # Reaction 584 reaction('pC4H9 + OH <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) TS3 # Reaction 585 reaction('pC4H9 + O2 <=> C4H81 + HO2', [2.700000e+11, 0.0, 0.0]) # BB75 # Reaction 586 reaction('pC4H9 + HO2 <=> nC3H7 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) TS3 ? # Reaction 587 reaction('pC4H9 + HCO <=> C4H10 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) TS3 # Reaction 588 reaction('pC4H9 + CH3 <=> C4H81 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) TS3 # Reactions of 2-butyl # Reaction 589 falloff_reaction('C3H6 + CH3 (+ M) <=> sC4H9 (+ M)', kf=[1.700000e+11, 0.0, 7403.6], kf0=[2.310000e+28, -4.27, 1831.0], 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=0.565, T3=60000.0, T1=534.2, T2=3007.2)) # TS5 600cm-1 # Reaction 590 falloff_reaction('sC4H9 + H (+ M) <=> C4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], 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=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) TS3 600 cm-1 # sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm # Reaction 591 reaction('sC4H9 + H <=> C2H5 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) TS3 1 atm # sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm # Reaction 592 reaction('sC4H9 + H <=> C4H81 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) TS3 # Reaction 593 reaction('sC4H9 + H <=> C4H82 + H2', [2.100000e+12, 0.0, 0.0]) # =(iC3H7+H)*2/3 TS3 # Reaction 594 reaction('sC4H9 + O <=> CH3CHO + C2H5', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) TS3 ka+kb # Reaction 595 reaction('sC4H9 + OH <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) TS3 # Reaction 596 reaction('sC4H9 + OH <=> C4H82 + H2O', [1.600000e+13, 0.0, 0.0]) # =(iC3H7+OH)*2/3 TS3 # Reaction 597 reaction('sC4H9 + O2 <=> C4H81 + HO2', [5.100000e+10, 0.0, 0.0]) # BB75 # Reaction 598 reaction('sC4H9 + O2 <=> C4H82 + HO2', [1.200000e+11, 0.0, 0.0]) # BB75 # Reaction 599 reaction('sC4H9 + HO2 <=> CH3CHO + C2H5 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) TS3 ? # Reaction 600 reaction('sC4H9 + HCO <=> C4H10 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) TS3 # Reaction 601 reaction('sC4H9 + CH3 <=> CH4 + C4H81', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) TS3 # Reaction 602 reaction('sC4H9 + CH3 <=> CH4 + C4H82', [1.500000e+14, -0.68, 0.0]) # =(iC3H7+CH3)*2/3 TS3 # Reactions of i-butyl # Reaction 603 falloff_reaction('C3H6 + CH3 (+ M) <=> iC4H9 (+ M)', kf=[9.600000e+10, 0.0, 8003.6], kf0=[1.300000e+28, -4.27, 2431.1], 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=0.565, T3=60000.0, T1=534.2, T2=3007.2)) # TS5 600cm-1 # Reaction 604 falloff_reaction('iC4H9 + H (+ M) <=> iC4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.270000e+56, -11.74, 6430.8], 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=0.506, T3=1266.6, T1=1266.6, T2=50000.0)) # TS4, 600cm-1 # iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm # Reaction 605 reaction('iC4H9 + H <=> iC3H7 + CH3', [1.900000e+35, -5.83, 22470.0]) # TS4 eq 1 atm # iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm # Reaction 606 reaction('iC4H9 + H <=> iC4H8 + H2', [9.000000e+11, 0.0, 0.0]) # TS4 # Reaction 607 reaction('iC4H9 + O <=> iC3H7 + CH2O', [9.600000e+13, 0.0, 0.0]) # TS4 # Reaction 608 reaction('iC4H9 + OH <=> iC4H8 + H2O', [1.200000e+13, 0.0, 0.0]) # TS4 # Reaction 609 reaction('iC4H9 + O2 <=> iC4H8 + HO2', [2.400000e+10, 0.0, 0.0]) # TS4 # Reaction 610 reaction('iC4H9 + HO2 <=> iC3H7 + CH2O + OH', [2.410000e+13, 0.0, 0.0]) # TS4 ? # Reaction 611 reaction('iC4H9 + HCO <=> iC4H10 + CO', [3.600000e+13, 0.0, 0.0]) # TS4 # Reaction 612 reaction('iC4H9 + CH3 <=> iC4H8 + CH4', [6.000000e+12, -0.32, 0.0]) # TS4 # Reactions of t-butyl # Reaction 613 falloff_reaction('tC4H9 (+ M) <=> iC4H8 + H (+ M)', kf=[8.300000e+13, 0.0, 38150.4], kf0=[1.900000e+41, -7.36, 36631.7], 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=0.293, T3=649.0, T1=60000.0, T2=3425.9)) # TS4 600cm-1 # Reaction 614 falloff_reaction('tC4H9 + H (+ M) <=> iC4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], 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=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # TS4, 600cm-1 # tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm # Reaction 615 reaction('tC4H9 + H <=> iC3H7 + CH3', [2.600000e+36, -6.12, 25640.0]) # TS4 eq 1 atm # tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm # Reaction 616 reaction('tC4H9 + H <=> iC4H8 + H2', [5.420000e+12, 0.0, 0.0]) # TS4 # Reaction 617 reaction('tC4H9 + O <=> iC4H8 + OH', [1.800000e+14, 0.0, 0.0]) # TS4 # Reaction 618 reaction('tC4H9 + O <=> CH3COCH3 + CH3', [1.800000e+14, 0.0, 0.0]) # TS4 # Reaction 619 reaction('tC4H9 + OH <=> iC4H8 + H2O', [1.800000e+13, 0.0, 0.0]) # TS4 # Reaction 620 reaction('tC4H9 + O2 <=> iC4H8 + HO2', [4.800000e+11, 0.0, 0.0]) # TS4 # Reaction 621 reaction('tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH', [1.800000e+13, 0.0, 0.0]) # TS4 # Reaction 622 reaction('tC4H9 + HCO <=> iC4H10 + CO', [6.000000e+13, 0.0, 0.0]) # TS4 # Reaction 623 reaction('tC4H9 + CH3 <=> iC4H8 + CH4', [3.800000e+15, -1.0, 0.0]) # TS4 # Reaction 624 reaction('CH3COCH3 + H <=> H2 + CH2CO + CH3', [1.300000e+06, 2.54, 6756.0]) # =C3H8+H # Reaction 625 reaction('CH3COCH3 + O <=> OH + CH2CO + CH3', [1.900000e+05, 2.68, 3716.0]) # =C3H8+O # Reaction 626 reaction('CH3COCH3 + OH <=> H2O + CH2CO + CH3', [3.200000e+07, 1.8, 934.0]) # =C3H8+OH # Reaction 627 reaction('CH3 + CH3CO <=> CH3COCH3', [4.000000e+15, -0.8, 0.0]) # TS1 kinf # Reactions of n-butane # kinf : TS3 recommendation # ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1 # Fc: assumed equal to Fc(C2H5+CH3) # Reaction 628 falloff_reaction('nC3H7 + CH3 (+ M) <=> C4H10 (+ M)', kf=[1.930000e+14, -0.32, 0.0], kf0=[2.680000e+61, -13.24, 6000.0], 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=1433.9, T2=5328.8)) # kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation # ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 # Fc: assumed equal to Fc(CH3+C2H5) # Reaction 629 falloff_reaction('C2H5 + C2H5 (+ M) <=> C4H10 (+ M)', kf=[1.880000e+14, -0.5, 0.0], kf0=[2.610000e+61, -13.42, 6000.0], 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=1433.9, T2=5328.8)) # Reaction 630 reaction('C4H10 + H <=> pC4H9 + H2', [9.200000e+05, 2.54, 6756.0]) # =(C3H8+H scaled to BBW at 753K) # Reaction 631 reaction('C4H10 + H <=> sC4H9 + H2', [2.400000e+06, 2.4, 4471.0]) # =(C3H8+H scaled to BBW at 753K) # Reaction 632 reaction('C4H10 + O <=> pC4H9 + OH', [4.900000e+06, 2.4, 5500.0]) # CW # Reaction 633 reaction('C4H10 + O <=> sC4H9 + OH', [4.300000e+05, 2.6, 2580.0]) # CW # Reaction 634 reaction('C4H10 + OH <=> pC4H9 + H2O', [3.300000e+07, 1.8, 954.0]) # C # Reaction 635 reaction('C4H10 + OH <=> sC4H9 + H2O', [5.400000e+06, 2.0, -596.0]) # C # Reaction 636 reaction('C4H10 + O2 <=> pC4H9 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) TS3 # Reaction 637 reaction('C4H10 + O2 <=> sC4H9 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 TS3 # Reaction 638 reaction('C4H10 + HO2 <=> pC4H9 + H2O2', [4.760000e+04, 2.55, 16490.0]) # =(C3H8+HO2) TS3 # Reaction 639 reaction('C4H10 + HO2 <=> sC4H9 + H2O2', [1.900000e+04, 2.6, 13910.0]) # =(C3H8+HO2)*2 TS3 # Reaction 640 reaction('C4H10 + CH3 <=> pC4H9 + CH4', [9.030000e-01, 3.65, 7153.0]) # =(C3H8+CH3) TS3 see notes # Reaction 641 reaction('C4H10 + CH3 <=> sC4H9 + CH4', [3.000000e+00, 3.46, 5480.0]) # =(C3H8+CH3)*2 TS3 see notes # Reactions of i-butane # Reaction 642 falloff_reaction('iC3H7 + CH3 (+ M) <=> iC4H10 (+ M)', kf=[1.400000e+15, -0.68, 0.0], kf0=[4.160000e+61, -13.33, 3903.4], 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=0.931, T3=60000.0, T1=1265.3, T2=5469.8)) # TS4, 600cm-1 # Reaction 643 reaction('iC4H10 + H <=> iC4H9 + H2', [1.800000e+06, 2.54, 6760.0]) # TS4 # Reaction 644 reaction('iC4H10 + H <=> tC4H9 + H2', [6.000000e+05, 2.4, 2580.0]) # TS4 # Reaction 645 reaction('iC4H10 + O <=> iC4H9 + OH', [4.300000e+05, 2.5, 3640.0]) # TS4 # Reaction 646 reaction('iC4H10 + O <=> tC4H9 + OH', [1.570000e+05, 2.5, 1110.0]) # TS4 # Reaction 647 reaction('iC4H10 + OH <=> iC4H9 + H2O', [2.300000e+08, 1.53, 775.0]) # TS4 # Reaction 648 reaction('iC4H10 + OH <=> tC4H9 + H2O', [5.730000e+10, 0.51, 64.0]) # TS4 # Reaction 649 reaction('iC4H10 + HO2 <=> iC4H9 + H2O2', [3.000000e+04, 2.55, 15500.0]) # TS4 # Reaction 650 reaction('iC4H10 + HO2 <=> tC4H9 + H2O2', [3.600000e+03, 2.55, 10500.0]) # TS4 # Reaction 651 reaction('iC4H10 + O2 <=> iC4H9 + HO2', [4.000000e+13, 0.0, 50900.0]) # TS4 # Reaction 652 reaction('iC4H10 + O2 <=> tC4H9 + HO2', [4.000000e+13, 0.0, 44000.0]) # TS4 # Reaction 653 reaction('iC4H10 + CH3 <=> iC4H9 + CH4', [1.360000e+00, 3.65, 7150.0]) # TS4 # Reaction 654 reaction('iC4H10 + CH3 <=> tC4H9 + CH4', [9.000000e-01, 3.46, 4600.0]) # TS4 # Reactions of C6H2 # C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr 97WAN/FRE # C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr 97WAN/FRE # Reaction 655 reaction('C6H2 + H <=> C6H3', [1.100000e+30, -4.92, 10800.0]) # 760 Torr 97WAN/FRE # Reactions of C6H3 # C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM 97WAN/FRE # C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM 97WAN/FRE # Reaction 656 reaction('C6H3 + H <=> C4H2 + C2H2', [2.800000e+23, -2.55, 10780.0]) # 760 Torr RRKM 97WAN/FRE # C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM 97WAN/FRE # C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM 97WAN/FRE # Reaction 657 reaction('C6H3 + H <=> l-C6H4', [3.400000e+43, -9.01, 12120.0]) # 760 Torr RRKM 97WAN/FRE # Reaction 658 reaction('C6H3 + H <=> C6H2 + H2', [3.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 659 reaction('C6H3 + OH <=> C6H2 + H2O', [4.000000e+12, 0.0, 0.0]) # 97WAN/FRE # l-C6H4 + H = C6H5 4.40E+74 -19.09 25800. ! 10 Torr RRKM 97WAN/FRE # l-C6H4 + H = C6H5 3.60E+77 -20.09 28100. ! 20 Torr RRKM 97WAN/FRE # l-C6H4 + H = C6H5 4.70E+78 -20.10 29500. ! 90 Torr RRKM 97WAN/FRE # Reaction 660 reaction('l-C6H4 + H <=> C6H5', [1.700000e+78, -19.72, 31400.0]) # 760 Torr RRKM 97WAN/FRE # l-C6H4 + H = C6H5 3.90E+69 -16.63 34100. ! 7600 Torr RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM 97WAN/FRE # Reaction 661 reaction('l-C6H4 + H <=> o-C6H4 + H', [1.400000e+54, -11.7, 34500.0]) # 760 Torr RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM 97WAN/FRE # Reaction 662 reaction('l-C6H4 + H <=> C6H3 + H2', [1.330000e+06, 2.53, 9240.0]) # = C4H4+H # Reaction 663 reaction('l-C6H4 + OH <=> C6H3 + H2O', [3.100000e+06, 2.0, 430.0]) # see notes # C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot # Reaction 664 reaction('C4H2 + C2H2 <=> o-C6H4', [5.000000e+78, -19.31, 67920.0]) # 5 atm # Reaction 665 reaction('o-C6H4 + OH <=> CO + C5H5', [1.000000e+13, 0.0, 0.0]) # Estimated # ***************************************************************************** # The following is the ring destruction sybmodel # ***************************************************************************** # Reactions of toluene (C6H5CH3) # Reaction 666 reaction('C6H5 + CH3 <=> C6H5CH3', [1.380000e+13, 0.0, 46.0]) # 99-TOK-LIN (added 5/2) # Reaction 667 reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [3.000000e+14, 0.0, 42992.0]) # 98-ENG-FIT # Reaction 668 reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [1.620000e+13, 0.0, 2770.0]) # 05-VAS-DAV # Reaction 669 reaction('C6H5CH3 + OH <=> C6H4CH3 + H2O', [1.333000e+08, 1.42, 1450.0]) # 5/6 * c6h6+oh # Reaction 670 reaction('C6H5CH3 + H <=> C6H5CH2 + H2', [1.259000e+14, 0.0, 8359.0]) # 90-HIP-REI # Reaction 671 reaction('C6H5CH3 + H <=> C6H6 + CH3', [1.930000e+06, 2.17, 4163.0]) # 01-TOK-LIN (added 5/2) # Reaction 672 reaction('C6H5CH3 + O <=> OC6H4CH3 + H', [2.600000e+13, 0.0, 3795.0]) # 82-NIC-GUM # Reaction 673 reaction('C6H5CH3 + CH3 <=> C6H5CH2 + CH4', [3.160000e+11, 0.0, 9500.0]) # 76-KER-PAR # Reaction 674 reaction('C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6', [2.103000e+12, 0.0, 4400.0]) # 88-FAH-STE # Reaction 675 reaction('C6H5CH3 + HO2 <=> C6H5CH2 + H2O2', [3.975000e+11, 0.0, 14069.0]) # 94-BAULCH # Reaction 676 reaction('C6H5CH3 + HO2 <=> C6H4CH3 + H2O2', [5.420000e+12, 0.0, 28810.0]) # 94-BAULCH # Reactions of benzyl radical (C6H5CH2) # Reaction 677 falloff_reaction('C6H5CH2 + H (+ M) <=> C6H5CH3 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[1.100000e+103, -24.63, 14590.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.431, T3=383.0, T1=152.0, T2=4730.0)) # kinf (assumed, reduced from 2.6E14) # k0 (RRKM) # Reaction 678 reaction('C6H5CH2 + H <=> C6H5 + CH3', [1.500000e+66, -13.94, 64580.0]) # RRKM at 1 atm, # Reaction 679 reaction('C6H5CH2 + O <=> C6H5CHO + H', [4.000000e+14, 0.0, 0.0]) # (90a-HIP-REI) # Reaction 680 reaction('C6H5CH2 + OH <=> C6H5CH2OH', [2.000000e+13, 0.0, 0.0]) # 90a-HIP-REI # Reaction 681 reaction('C6H5CH2 + HO2 <=> C6H5CHO + H + OH', [5.000000e+12, 0.0, 0.0]) # 90a-HIP-REI # Reaction 682 reaction('C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O', [1.050000e+11, 0.0, 9500.0]) # 92-EMD-BRE, est. # Reaction 683 reaction('C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3', [1.050000e+11, 0.0, 9500.0]) # 92-EMD-BRE, est. # Reactions of benzyl alcohol (C6H5CH2OH) # Reaction 684 reaction('C6H5CH2OH + OH <=> C6H5CHO + H2O + H', [5.000000e+12, 0.0, 0.0]) # 90a-HIP-REI # Reaction 685 reaction('C6H5CH2OH + H <=> C6H5CHO + H2 + H', [8.000000e+13, 0.0, 8235.0]) # 92-EMD-BRE, est. # Reaction 686 reaction('C6H5CH2OH + H <=> C6H6 + CH2OH', [1.200000e+13, 0.0, 5148.0]) # 92-EMD-BRE, est. # Reaction 687 reaction('C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H', [1.400000e+12, 0.0, 4400.0]) # 92-EMD-BRE, est. # Reactions of benzaldehyde (C6H5CHO) # Reaction 688 reaction('C6H5 + HCO <=> C6H5CHO', [1.000000e+13, 0.0, 0.0]) # Est. # Reaction 689 reaction('C6H5CHO <=> C6H5CO + H', [3.980000e+15, 0.0, 86900.0]) # 86-GRE,Eamodified # Reaction 690 reaction('C6H5CHO + O2 <=> C6H5CO + HO2', [1.020000e+13, 0.0, 38950.0]) # est. Tsang # Reaction 691 reaction('C6H5CHO + OH <=> C6H5CO + H2O', [2.350000e+10, 0.73, -1110.0]) # est.,(CH3CHO+OH) # Reaction 692 reaction('C6H5CHO + H <=> C6H5CO + H2', [4.100000e+09, 1.16, 2400.0]) # est.,(CH3CHO+H). # Reaction 693 reaction('C6H5CHO + H <=> C6H6 + HCO', [1.930000e+06, 2.17, 4163.0]) # est.,(C6H5CH3 + H = C6H6 + CH3) # Reaction 694 reaction('C6H5CHO + O <=> C6H5CO + OH', [5.800000e+12, 0.0, 1800.0]) # est.,(CH3CHO+O) # Reaction 695 reaction('C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3', [2.000000e-06, 5.6, 2460.0]) # est.(C6H5CHO + CH3) # Reaction 696 reaction('C6H5CHO + CH3 <=> C6H5CO + CH4', [2.000000e-06, 5.6, 2460.0]) # est.(CH3CHO+CH3). # Reaction 697 reaction('C6H5CHO + C6H5 <=> C6H5CO + C6H6', [2.103000e+12, 0.0, 4400.0]) # est.(C6H5CH3+C6H5) # Reaction 698 reaction('C6H5CO + H2O2 <=> C6H5CHO + HO2', [1.800000e+11, 0.0, 8226.0]) # est.(CH3CO+H2O2 = CH3CHO+HO2) # Reactions of cresoxy radical (OC6H4CH3) # Reaction 699 falloff_reaction('OC6H4CH3 + H (+ M) <=> HOC6H4CH3 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[4.000000e+93, -21.84, 13880.0], efficiencies='H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.043, T3=304.2, T1=60000.0, T2=5896.4)) # Estimated (C6H5O + H -> C6H5OH) / 2.5 # 96-DAV-WAN, 97-WAN-FRE # Reaction 700 reaction('OC6H4CH3 + H <=> C6H5O + CH3', [1.930000e+06, 2.17, 4163.0]) # est, =(C6H5CH3+H=C6H6+CH3) # Reaction 701 reaction('OC6H4CH3 + O <=> C6H4O2 + CH3', [8.000000e+13, 0.0, 0.0]) # est. # Reactions of cresol (HOC6H5CH3) # Reaction 702 reaction('HOC6H4CH3 + OH <=> OC6H4CH3 + H2O', [6.000000e+12, 0.0, 0.0]) # 88-HE-MAL # Reaction 703 reaction('HOC6H4CH3 + H <=> OC6H4CH3 + H2', [1.150000e+14, 0.0, 12400.0]) # 88-HE-MAL # Reaction 704 reaction('HOC6H4CH3 + H <=> C6H5CH3 + OH', [2.210000e+13, 0.0, 7910.0]) # 88-HE-MAL # Reaction 705 reaction('HOC6H4CH3 + H <=> C6H5OH + CH3', [1.200000e+13, 0.0, 5148.0]) # 92-EMD-BRE, est. # Reaction of benzoyl radical (C6H5CO) # Reaction 706 reaction('C6H5CO <=> C6H5 + CO', [5.270000e+14, 0.0, 29013.0]) # 00-NAM-LIN (rep 5/1) # Reactions of benzene (C6H6) # Reaction 707 falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[6.600000e+75, -16.3, 7000.0], efficiencies='H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 CO:1.5', falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) # (HW, RRKM) # Reaction 708 reaction('C6H6 + OH <=> C6H5 + H2O', [3.985000e+05, 2.286, 1058.0]) # Fit,AJ # Reaction 709 reaction('C6H6 + OH <=> C6H5OH + H', [1.300000e+13, 0.0, 10600.0]) # 92BAU/COB # Reaction 710 reaction('C6H6 + O <=> C6H5O + H', [1.390000e+13, 0.0, 4910.0]) # 50% split 82-NIC-GUM # Reaction 711 reaction('C6H6 + O <=> C5H5 + HCO', [1.390000e+13, 0.0, 4530.0]) # 50% split based on McKinnon # Reaction 712 reaction('C6H5 + H2 <=> C6H6 + H', [5.707000e+04, 2.43, 6273.0]) # 97-MEB-LIN # Reactions of phenyl radical (C6H5) # Reaction 713 falloff_reaction('C6H5 (+ M) <=> o-C6H4 + H (+ M)', kf=[4.300000e+12, 0.616, 77313.0], kf0=[1.000000e+84, -18.866, 90064.0], efficiencies='H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.902, T3=696.0, T1=358.0, T2=3856.0)) # RRKM 00-HAI-FRE # Reaction 714 reaction('C6H5 + H <=> o-C6H4 + H2', [2.000000e+11, 1.1, 24500.0]) # 01-MEB-LIN 1 atm # Reaction 715 reaction('C6H5 + O2 <=> C6H5O + O', [2.600000e+13, 0.0, 6120.0]) # 94-FRA-HER # Reaction 716 reaction('C6H5 + O2 <=> C6H4O2 + H', [3.000000e+13, 0.0, 8980.0]) # 94-FRA-HER # Reaction 717 reaction('C6H5 + O <=> C5H5 + CO', [1.000000e+14, 0.0, 0.0]) # 94-FRA-HER # Reaction 718 reaction('C6H5 + OH <=> C6H5O + H', [3.000000e+13, 0.0, 0.0]) # Est. # Reaction 719 reaction('C6H5 + HO2 <=> C6H5O + OH', [3.000000e+13, 0.0, 0.0]) # Est. # Reaction 720 reaction('C6H5 + HO2 <=> C6H6 + O2', [1.000000e+12, 0.0, 0.0]) # Estimated, 10/01 # Reaction 721 reaction('C6H5 + CH4 <=> C6H6 + CH3', [3.890000e-03, 4.57, 5256.0]) # 99-TOK-LIN (added 5/1) # Reaction 722 reaction('C6H5 + C2H6 <=> C6H6 + C2H5', [2.100000e+11, 0.0, 4443.0]) # 01-PAR-LIN (added 5/2) # Reaction 723 reaction('C6H5 + CH2O <=> C6H6 + HCO', [8.550000e+04, 2.19, 38.0]) # 00-CHO-LIN (added 5/1) # C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 20 torr # C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 90 torr # C6H5 + C6H5 = BIPHENYL 2.000E+19 -2.050 2900.00 ! 97-WAN-FRE, 760 torr # C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 20 torr # C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 90 torr # C6H6 + C6H5 = BIPHENYL+H 1.100E+23 -2.920 15890.00 ! 97-WAN-FRE, 760 torr # Reactions of benzoquinone (p-C6H4O2) # Reaction 724 reaction('C6H4O2 <=> C5H4O + CO', [7.400000e+11, 0.0, 59000.0]) # 94-FRA-HER # Reaction 725 reaction('C6H4O2 + H <=> CO + C5H5O(1,3)', [4.300000e+09, 1.45, 3900.0]) # est. HW k = kinf[C6H6 + H] # Reaction 726 reaction('C6H4O2 + O <=> 2 CO + C2H2 + CH2CO', [3.000000e+13, 0.0, 5000.0]) # est. HW, ?? # Reactions of phenoxy radical (C6H5O) # Reaction 727 reaction('C6H5O + H <=> C5H5 + HCO', [1.000000e+13, 0.0, 12000.0]) # added 9/25 # Reaction 728 reaction('C6H5O + H <=> C5H6 + CO', [5.000000e+13, 0.0, 0.0]) # added 9/25 # Reaction 729 reaction('C6H5O <=> CO + C5H5', [3.760000e+54, -12.06, 72800.0]) # DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) # Reaction 730 reaction('C6H5O + O <=> C6H4O2 + H', [2.600000e+10, 0.47, 795.0]) # MEB-LIN-95 (added 9/23) # Reactions of phenol (C6H5OH) # Reaction 731 reaction('C6H5OH <=> C5H6 + CO', [1.000000e+12, 0.0, 60808.0]) # 98-HOR-FRA (added 9/25) # Reaction 732 reaction('C6H5OH + OH <=> C6H5O + H2O', [2.950000e+06, 2.0, -1312.0]) # 90-KNI-KOC # Reaction 733 reaction('C6H5OH + H <=> C6H5O + H2', [1.150000e+14, 0.0, 12398.0]) # 88-HE-MAL # Reaction 734 reaction('C6H5OH + O <=> C6H5O + OH', [2.810000e+13, 0.0, 7352.0]) # 92-EMD-BRE, est. as 1/6 of CH3C6H4CH3 + O from 82-NIC-GUM # Reaction 735 reaction('C6H5OH + C2H3 <=> C6H5O + C2H4', [6.000000e+12, 0.0, 0.0]) # 92-EMD-BRE, est. from phenol + OH # Reaction 736 reaction('C6H5OH + nC4H5 <=> C6H5O + C4H6', [6.000000e+12, 0.0, 0.0]) # 92-EMD-BRE, est. from phenol + OH # Reaction 737 reaction('C6H5OH + C6H5 <=> C6H5O + C6H6', [4.910000e+12, 0.0, 4400.0]) # 88-FAH-STE # Reactions of cyclopentadiene (C5H6) # Reaction 738 reaction('C5H6 + H <=> C2H2 + aC3H5', [7.740000e+36, -6.18, 32890.0]) # 98-ZHO-BOZ # Reaction 739 reaction('C5H6 + H <=> lC5H7', [8.270000e+126, -32.3, 82348.0]) # 02-MOS-LIN # Reaction 740 reaction('C5H6 + H <=> C5H5 + H2', [3.030000e+08, 1.71, 5590.0]) # 02-MOS-LIN # Reaction 741 reaction('C5H6 + O <=> C5H5 + OH', [4.770000e+04, 2.71, 1106.0]) # 98-ZHO-BOZ est. # Reaction 742 reaction('C5H6 + O <=> C5H5O(1,3) + H', [8.910000e+12, -0.15, 590.0], options='duplicate') # 98-ZHO-BOZ, C5H5O1_1 # Reaction 743 reaction('C5H6 + O <=> C5H5O(1,3) + H', [5.600000e+12, -0.06, 200.0], options='duplicate') # 98-ZHO-BOZ, C5H5O1_2 # Reaction 744 reaction('C5H6 + O <=> nC4H5 + CO + H', [8.700000e+51, -11.09, 33240.0]) # 98-ZHO-BOZ # Reaction 745 reaction('C5H6 + OH <=> C5H5 + H2O', [3.080000e+06, 2.0, 0.0]) # 98-ZHO-BOZ est. # Reaction 746 reaction('C5H6 + HO2 <=> C5H5 + H2O2', [1.100000e+04, 2.6, 12900.0]) # 98-ZHO-BOZ est. # Reaction 747 reaction('C5H6 + O2 <=> C5H5 + HO2', [4.000000e+13, 0.0, 37150.0]) # 98-ZHO-BOZ est. # Reaction 748 reaction('C5H6 + HCO <=> C5H5 + CH2O', [1.080000e+08, 1.9, 16000.0]) # 98-ZHO-BOZ est. # Reaction 749 reaction('C5H6 + CH3 <=> C5H5 + CH4', [1.800000e-01, 4.0, 0.0]) # 98-ZHO-BOZ est. # Reaction 750 falloff_reaction('C5H5 + H (+ M) <=> C5H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[4.400000e+80, -18.28, 12994.0], efficiencies='H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.068, T3=400.7, T1=4135.8, T2=5501.9)) # 92-EMD-BRE, est., 94-FRA-HER # 96-DAV-WAN, 97-WAN-FRE # Reactions of cyclopentadienyl radical (C5H5) # Reaction 751 reaction('C5H5 + O2 <=> C5H5O(2,4) + O', [7.780000e+15, -0.73, 48740.0]) # 10/18 # Reaction 752 reaction('C5H5 + O <=> C5H5O(2,4)', [1.120000e-12, 5.87, -17310.0]) # 10/18 # Reaction 753 reaction('C5H5 + O <=> C5H4O + H', [5.810000e+13, -0.02, 20.0]) # 98-ZHO-BOZ # Reaction 754 reaction('C5H5 + O <=> nC4H5 + CO', [3.200000e+13, -0.17, 440.0]) # ZHO-BOZ-98 added 10/08 # Reaction 755 reaction('C5H5 + OH <=> C5H4OH + H', [3.510000e+57, -12.18, 48350.0]) # 98-ZHO-BOZ # Reaction 756 reaction('C5H5 + OH <=> C5H5O(2,4) + H', [1.360000e+51, -10.46, 57100.0]) # 10/18 # Reaction 757 reaction('C5H5 + HO2 <=> C5H5O(2,4) + OH', [6.270000e+29, -4.69, 11650.0]) # 10/18 # Reaction 758 reaction('C5H5 + OH <=> C5H5OH', [6.490000e+14, -0.85, -2730.0], options='duplicate') # 98-ZHO-BOZ, C5H5OH # Reaction 759 reaction('C5H5 + OH <=> C5H5OH', [1.150000e+43, -8.76, 18730.0], options='duplicate') # 98-ZHO-BOZ, 1-C5H5OH # Reaction 760 reaction('C5H5 + OH <=> C5H5OH', [1.060000e+59, -13.08, 33450.0], options='duplicate') # 98-ZHO-BOZ, 2-C5H5OH # Reaction 761 reaction('C5H5 + O2 <=> C5H4O + OH', [1.800000e+12, 0.08, 18000.0]) # RRKM 1 atm # C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12) # Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH) # Reaction 762 reaction('C5H5OH + H <=> C5H5O(2,4) + H2', [1.150000e+14, 0.0, 15400.0]) # as C6H5OH + H = C6H5O + H2 + 3 kcal/mol E barrier # Reaction 763 reaction('C5H5OH + H <=> C5H4OH + H2', [1.200000e+05, 2.5, 1492.0]) # est. C5H6 + H = C5H5 + H2 # Reaction 764 reaction('C5H5OH + OH <=> C5H5O(2,4) + H2O', [6.000000e+12, 0.0, 0.0]) # as C6H5OH + OH = C6H5O + H2O # Reaction 765 reaction('C5H5OH + OH <=> C5H4OH + H2O', [3.080000e+06, 2.0, 0.0]) # est. C5H6 + OH = C5H5 + H2O # Reaction 766 reaction('C5H5O(2,4) + H <=> C5H5OH', [1.000000e+14, 0.0, 0.0]) # est. HW # Reactions of C5H5O(2,4) # Reaction 767 reaction('C5H5O(2,4) <=> C5H4O + H', [2.000000e+13, 0.0, 30000.0]) # (est. HW) # Reaction 768 reaction('C5H5O(2,4) + O2 <=> C5H4O + HO2', [1.000000e+11, 0.0, 0.0]) # (est. HW) # Reactions of C5H5O(1,3) # Reaction 769 reaction('C5H4O + H <=> C5H5O(1,3)', [2.000000e+13, 0.0, 2000.0]) # Est. HW, see notes # Reaction 770 reaction('C5H5O(1,3) <=> c-C4H5 + CO', [1.000000e+12, 0.0, 36000.0]) # Est. (very rough) from C6H5O # Reaction 771 reaction('C5H5O(1,3) + O2 <=> C5H4O + HO2', [1.000000e+11, 0.0, 0.0]) # Est. HW # Reactions of cyclopentadienone (C5H4O) # Reaction 772 reaction('C5H4OH <=> C5H4O + H', [2.100000e+13, 0.0, 48000.0]) # Est. EBG # Reaction 773 reaction('C5H4O <=> 2 C2H2 + CO', [6.200000e+41, -7.87, 98700.0]) # RRKM (10/18) # Reaction 774 reaction('C5H4O + H <=> CO + c-C4H5', [4.300000e+09, 1.45, 3900.0]) # Est. HW = C6H6 + H kinf, possiblly too large # Reaction 775 reaction('C5H4O + O <=> CO + HCO + C3H3', [6.200000e+08, 1.45, -858.0]) # Est. HW = C4H6 + O # Ractions of c-C4H5 # Reaction 776 reaction('c-C4H5 + H <=> C4H6', [1.000000e+13, 0.0, 0.0]) # Est. HW, fast c-C4H6 -> C4H6 - Lifshitz # Reaction 777 reaction('c-C4H5 + H <=> C2H4 + C2H2', [1.000000e+13, 0.0, 0.0]) # Est. HW # Reaction 778 reaction('c-C4H5 + O <=> CH2CHO + C2H2', [1.000000e+14, 0.0, 0.0]) # Est. HW # Reaction 779 reaction('c-C4H5 + O2 <=> CH2CHO + CH2CO', [4.800000e+11, 0.0, 19000.0]) # Est. HW, C3H5+O2 # Reaction 780 reaction('c-C4H5 <=> C4H4 + H', [3.000000e+12, 0.0, 52000.0]) # Est. HW # Reaction 781 reaction('c-C4H5 <=> C2H3 + C2H2', [2.000000e+12, 0.0, 58000.0]) # Est. HW # Reactions of 1,4-pentadien-3-yl (l-C5H7) # Reaction 782 reaction('aC3H5 + C2H3 <=> lC5H7 + H', [1.000000e+13, 0.0, 0.0]) # Est. # Reaction 783 reaction('lC5H7 + O <=> C2H3CHO + C2H3', [5.000000e+13, 0.0, 0.0]) # Est. # Reaction 784 reaction('lC5H7 + OH <=> C2H3CHO + C2H4', [2.000000e+13, 0.0, 0.0]) # Est.