""" FFCM-1 H2/CO/C1 reaction model - Chemkin form - Draft v1.0c Release date: 05/31/3016. G. P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1), http://web.stanford.edu/group/haiwanglab/FFCM-1/index.html, 2016. Contact: Gregory P. Smith: gregory.smith@sri.com Hai Wang: haiwang@stanford.edu """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="O H C N Ar He", species="""AR HE N2 H2 H O O2 OH H2O HO2 H2O2 CO CO2 C CH CH2 CH2(S) CH3 CH4 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO CH2CHO CH3CHO CH3CO H2CC OH* CH*""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='AR', atoms='Ar:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='g5/97') species(name='HE', atoms='He:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), transport=gas_transport(geom='atom', diam=2.576, well_depth=10.2), note='g5/97') species(name='N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='G8/02') species(name='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, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='tpis78') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L6/94') species(name='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, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='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, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='RUS89') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L5/89') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='T1/09') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='T8/03') species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, 3.50840930E+00]), NASA([1000.00, 6000.00], [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, 6.01709770E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='RUS79') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, -1.93489550E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='L7/88') species(name='C', atoms='C:1', thermo=(NASA([200.00, 1000.00], [ 2.55423950E+00, -3.21537720E-04, 7.33792230E-07, -7.32234870E-10, 2.66521440E-13, 8.54426810E+04, 4.53130850E+00]), NASA([1000.00, 6000.00], [ 2.60558300E+00, -1.95934340E-04, 1.06737220E-07, -1.64239400E-11, 8.18705800E-16, 8.54117420E+04, 4.19238680E+00])), transport=gas_transport(geom='atom', diam=3.298, well_depth=71.4), note='L7/88') species(name='CH', atoms='C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, 3.16284200E-09, -1.40618030E-12, 7.06126460E+04, 2.08428410E+00]), NASA([1000.00, 6000.00], [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, 5.92896750E-11, -3.34745010E-15, 7.09467690E+04, 7.40518290E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='CH2', atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, 1.75297945E+00]), NASA([1000.00, 6000.00], [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, 4.72341711E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU3/03') species(name='CH2(S)', atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06, -6.62985981E-09, 1.93233199E-12, 5.03662246E+04, -7.46734310E-01]), NASA([1000.00, 6000.00], [ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07, 1.13572697E-10, -6.36262835E-15, 5.05040504E+04, 4.06030621E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU3/03') species(name='CH3', atoms='C:1 H:3', thermo=(NASA([200.00, 1000.00], [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, 1.67353540E+00]), NASA([1000.00, 6000.00], [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, 4.72247990E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU0702') species(name='CH4', atoms='C:1 H:4', thermo=(NASA([200.00, 1000.00], [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05, -4.84246767E-08, 1.66603441E-11, -1.02465983E+04, -4.63848842E+00]), NASA([1000.00, 6000.00], [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06, 5.36483138E-10, -3.14696758E-14, -1.00095936E+04, 9.90506283E+00])), transport=gas_transport(geom='nonlinear', diam=3.746, well_depth=141.4, polar=2.6, rot_relax=13.0), note='g8/99') species(name='HCO', atoms='C:1 H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, 3.30834869E+00]), NASA([1000.00, 6000.00], [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, 3.58077056E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='T5/03') species(name='CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, -3.79285237E-08, 1.31772641E-11, -1.43791953E+04, 6.02798058E-01]), NASA([1000.00, 6000.00], [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, 3.65975660E-10, -2.20149458E-14, -1.45486831E+04, 6.04207898E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='g8/88') species(name='CH2OH', atoms='C:1 H:3 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='IU2/03') species(name='CH3O', atoms='C:1 H:3 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='IU1/03') species(name='CH3OH', atoms='C:1 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05, -7.58372926E-08, 2.80427550E-11, -2.56119736E+04, -8.97330508E-01]), NASA([1000.00, 6000.00], [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06, 5.77448016E-10, -3.42182632E-14, -2.60028834E+04, 5.16758693E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0), note='T06/02') species(name='C2H', atoms='C:2 H:1', thermo=(NASA([200.00, 1000.00], [ 2.89867676E+00, 1.32988489E-02, -2.80733327E-05, 2.89484755E-08, -1.07502351E-11, 6.70616050E+04, 6.18547632E+00]), NASA([1000.00, 6000.00], [ 3.66270248E+00, 3.82492252E-03, -1.36632500E-06, 2.13455040E-10, -1.23216848E-14, 6.71683790E+04, 3.92205792E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='T5/10') species(name='C2H2', atoms='C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, -3.99838194E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='g1/91') species(name='C2H3', atoms='C:2 H:3', thermo=(NASA([200.00, 1000.00], [ 3.36377642E+00, 2.65765722E-04, 2.79620704E-05, -3.72986942E-08, 1.51590176E-11, 3.44749589E+04, 7.91510092E+00]), NASA([1000.00, 6000.00], [ 4.15026763E+00, 7.54021341E-03, -2.62997847E-06, 4.15974048E-10, -2.45407509E-14, 3.38566380E+04, 1.72812235E+00])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=1.0), note='ATcT/A') species(name='C2H4', atoms='C:2 H:4', thermo=(NASA([200.00, 1000.00], [ 3.95920063E+00, -7.57051373E-03, 5.70989993E-05, -6.91588352E-08, 2.69884190E-11, 5.08977598E+03, 4.09730213E+00]), NASA([1000.00, 6000.00], [ 3.99182724E+00, 1.04833908E-02, -3.71721342E-06, 5.94628366E-10, -3.53630386E-14, 4.26865851E+03, -2.69081762E-01])), transport=gas_transport(geom='nonlinear', diam=3.971, well_depth=280.8, rot_relax=1.5), note='g1/00') species(name='C2H5', atoms='C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 4.24185905E+00, -3.56905235E-03, 4.82667202E-05, -5.85401009E-08, 2.25804514E-11, 1.29690344E+04, 4.44703782E+00]), NASA([1000.00, 6000.00], [ 4.32195633E+00, 1.23930542E-02, -4.39680960E-06, 7.03519917E-10, -4.18435239E-14, 1.21759475E+04, 1.71103809E-01])), transport=gas_transport(geom='nonlinear', diam=4.302, well_depth=252.3, rot_relax=1.5), note='IU1/07') species(name='C2H6', atoms='C:2 H:6', thermo=(NASA([200.00, 1000.00], [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05, -7.08466469E-08, 2.68685836E-11, -1.15222056E+04, 2.66678994E+00]), NASA([1000.00, 6000.00], [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06, 8.77826544E-10, -5.23167531E-14, -1.24473499E+04, -9.68698313E-01])), transport=gas_transport(geom='nonlinear', diam=4.302, well_depth=252.3, rot_relax=1.5), note='g8/88') species(name='HCCO', atoms='H:1 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 1.87607969E+00, 2.21205418E-02, -3.58869325E-05, 3.05402541E-08, -1.01281069E-11, 2.01633840E+04, 1.36968290E+01]), NASA([1000.00, 6000.00], [ 5.91479333E+00, 3.71408730E-03, -1.30137010E-06, 2.06473345E-10, -1.21476759E-14, 1.93596301E+04, -5.50567269E+00])), transport=gas_transport(geom='nonlinear', diam=2.5, well_depth=150.0, rot_relax=1.0), note='T4/09') species(name='CH2CO', atoms='C:2 H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.13241136E+00, 1.81319455E-02, -1.74093315E-05, 9.35336040E-09, -2.01724844E-12, -7.14808520E+03, 1.33807969E+01]), NASA([1000.00, 6000.00], [ 5.75871449E+00, 6.35124053E-03, -2.25955361E-06, 3.62321512E-10, -2.15855515E-14, -8.08533464E+03, -4.96490444E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='g4/02') species(name='CH2CHO', atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 2.66873956E+00, 9.62329538E-03, 1.60617438E-05, -2.87681820E-08, 1.25030066E-11, 2.19438429E+02, 1.25694476E+01]), NASA([1000.00, 6000.00], [ 5.91636535E+00, 8.84650426E-03, -3.14954895E-06, 5.05413189E-10, -3.01304621E-14, -1.04779892E+03, -6.10649981E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='T04/06') species(name='CH3CHO', atoms='C:2 H:4 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='L8/88') species(name='CH3CO', atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, 7.86176820E+00]), NASA([1000.00, 6000.00], [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, -1.67575580E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='IU2/03') species(name='H2CC', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 3.28154941E+00, 6.97642650E-03, -2.38527914E-06, -1.21077631E-09, 9.82041734E-13, 4.83191706E+04, 5.92035686E+00]), NASA([1000.00, 6000.00], [ 4.27807305E+00, 4.75622626E-03, -1.63007378E-06, 2.54622680E-10, -1.48860086E-14, 4.80140478E+04, 6.39978600E-01])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='L12/89') species(name='OH*', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.46084428E+00, 5.01872172E-04, -2.00254474E-06, 3.18901984E-09, -1.35451838E-12, 5.07349466E+04, 1.73976415E+00]), NASA([1000.00, 6000.00], [ 2.75582920E+00, 1.39848756E-03, -4.19428493E-07, 6.33453282E-11, -3.56042218E-15, 5.09751756E+04, 5.62581429E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='ATcTA') species(name='CH*', atoms='C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.47250101E+00, 4.26443626E-04, -1.95181794E-06, 3.51755043E-09, -1.60436174E-12, 1.04334869E+05, 1.44799533E+00]), NASA([1000.00, 6000.00], [ 2.78220752E+00, 1.47246754E-03, -4.63436227E-07, 7.32736021E-11, -4.19705404E-15, 1.04547060E+05, 5.17421018E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='EG4/09') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction('H + O2 <=> O + OH', [9.841000e+13, 0.0, 15310.0]) # Reaction 2 reaction('O + H2 <=> H + OH', [3.848000e+12, 0.0, 7950.0], options='duplicate') # Reaction 3 reaction('O + H2 <=> H + OH', [6.687000e+14, 0.0, 19180.0], options='duplicate') # Reaction 4 reaction('OH + H2 <=> H + H2O', [2.256000e+08, 1.51, 3437.0]) # Reaction 5 reaction('2 OH <=> O + H2O', [3.161000e+04, 2.42, -1928.0]) # Reaction 6 three_body_reaction('H2 + M <=> 2 H + M', [4.580000e+19, -1.4, 104390.0], efficiencies='CH3OH:3.0 AR:0.0 H2:2.55 C2H6:3.0 CH2O:2.5 CH4:2.0 CO:1.95 CO2:3.83 HE:0.0 N2:1.01 H2O:12.02') # Reaction 7 reaction('H2 + AR <=> 2 H + AR', [5.176000e+18, -1.1, 104390.0]) # Reaction 8 reaction('H2 + HE <=> 2 H + HE', [5.840000e+18, -1.1, 104390.0]) # Reaction 9 three_body_reaction('2 O + M <=> O2 + M', [6.160000e+15, -0.5, 0.0], efficiencies='CH3OH:3.0 CO2:3.8 C2H6:3.0 CH4:2.0 AR:0.0 HE:0.0 CH2O:2.5 CO:1.9 H2:2.5 H2O:12.0') # Reaction 10 reaction('2 O + AR <=> O2 + AR', [1.890000e+13, 0.0, -1788.0]) # Reaction 11 reaction('2 O + HE <=> O2 + HE', [1.890000e+13, 0.0, -1788.0]) # Reaction 12 three_body_reaction('O + H + M <=> OH + M', [4.710000e+18, -1.0, 0.0], efficiencies='CH3OH:3.0 AR:0.75 H2:2.5 C2H6:3.0 CH2O:2.5 CH4:2.0 CO:2.52 CO2:5.01 HE:0.75 N2:1.32 H2O:15.8') # Reaction 13 three_body_reaction('H2O + M <=> H + OH + M', [6.060000e+27, -3.322, 120800.0], efficiencies='CH3OH:3.0 AR:1.23 C2H6:3.0 CH4:2.0 CO:2.4 CO2:4.67 N2:2.46 O2:1.5 CH2O:2.5 HE:1.33 H2O:0.0 H2:3.77') # Reaction 14 reaction('2 H2O <=> H + OH + H2O', [7.528000e+25, -2.44, 120200.0]) # Reaction 15 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.565000e+12, 0.44, 0.0], kf0=[6.370000e+20, -1.72, 525.0], efficiencies='CH3OH:3.0 AR:0.6 C2H6:3.0 CH4:2.0 CO:1.9 CO2:3.45 N2:0.96 O2:0.75 CH2O:2.5 HE:0.71 H2O:15.81 H2:1.87', falloff=Troe(A=0.5, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 16 reaction('HO2 + H <=> H2 + O2', [2.945000e+06, 2.087, -1455.0]) # Reaction 17 reaction('HO2 + H <=> 2 OH', [5.888000e+13, 0.0, 300.0]) # Reaction 18 reaction('HO2 + H <=> O + H2O', [1.632000e+12, 0.0, 0.0]) # Reaction 19 reaction('HO2 + O <=> OH + O2', [1.609000e+13, 0.0, -445.0]) # Reaction 20 reaction('HO2 + OH <=> H2O + O2', [7.347000e+12, 0.0, -1093.0], options='duplicate') # Reaction 21 reaction('HO2 + OH <=> H2O + O2', [4.534000e+14, 0.0, 10930.0], options='duplicate') # Reaction 22 reaction('2 HO2 <=> H2O2 + O2', [1.958000e+11, 0.0, -1409.0], options='duplicate') # Reaction 23 reaction('2 HO2 <=> H2O2 + O2', [1.111000e+14, 0.0, 11040.0], options='duplicate') # Reaction 24 falloff_reaction('H2O2 (+ M) <=> 2 OH (+ M)', kf=[2.187000e+12, 0.9, 48750.0], kf0=[2.490000e+24, -2.3, 48750.0], efficiencies='CH3OH:3.0 AR:0.85 C2H6:3.0 H2O2:6.61 CH4:2.0 CO:2.8 CO2:1.6 N2:1.33 O2:1.2 CH2O:2.33 HE:0.65 H2O:6.63 H2:3.27', falloff=Troe(A=0.58, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 25 reaction('H2O2 + H <=> OH + H2O', [2.045000e+13, 0.0, 3970.0]) # Reaction 26 reaction('H2O2 + H <=> HO2 + H2', [5.856000e+13, 0.0, 7950.0]) # Reaction 27 reaction('H2O2 + O <=> OH + HO2', [8.513000e+06, 2.0, 3970.0]) # Reaction 28 reaction('H2O2 + OH <=> H2O + HO2', [1.565000e+12, 0.0, 318.0], options='duplicate') # Reaction 29 reaction('H2O2 + OH <=> H2O + HO2', [7.340000e+13, 0.0, 7270.0], options='duplicate') # Reaction 30 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.880000e+11, 0.0, 2430.0], kf0=[1.400000e+21, -2.1, 5500.0], efficiencies='CH3OH:3.0 AR:0.87 C2H6:3.0 CH4:2.0 CO2:3.8 CO:1.9 CH2O:2.5 H2O:12.0 H2:2.5') # Reaction 31 reaction('CO + O2 <=> O + CO2', [1.533000e+12, 0.0, 47700.0]) # Reaction 32 reaction('CO + OH <=> H + CO2', [6.187000e+04, 2.053, -356.0], options='duplicate') # Reaction 33 reaction('CO + OH <=> H + CO2', [5.017000e+12, -0.664, 332.0], options='duplicate') # Reaction 34 reaction('CO + HO2 <=> OH + CO2', [1.570000e+05, 2.18, 17944.0]) # Reaction 35 three_body_reaction('HCO + M <=> H + CO + M', [4.800000e+17, -1.2, 17734.0], efficiencies='CH3OH:3.0 AR:1.4 C2H6:3.0 CH4:2.6 CO:2.04 CO2:2.0 N2:1.31 O2:1.32 CH2O:3.29 HE:1.31 H2O:15.31 H2:1.31') # Reaction 36 reaction('HCO + H <=> H2 + CO', [8.482000e+13, 0.0, 0.0]) # Reaction 37 reaction('HCO + O <=> OH + CO', [3.010000e+13, 0.0, 0.0]) # Reaction 38 reaction('HCO + O <=> H + CO2', [3.001000e+13, 0.0, 0.0]) # Reaction 39 reaction('HCO + OH <=> H2O + CO', [1.199000e+14, 0.0, 0.0]) # Reaction 40 reaction('HCO + O2 <=> HO2 + CO', [7.562000e+10, 0.521, -521.0]) # Reaction 41 reaction('C + OH <=> H + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 42 reaction('C + O2 <=> O + CO', [6.620000e+13, 0.0, 636.0]) # Reaction 43 reaction('CH + H <=> C + H2', [1.089000e+14, 0.0, 0.0]) # Reaction 44 reaction('CH + O <=> H + CO', [5.700000e+13, 0.0, 0.0]) # Reaction 45 reaction('CH + OH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) # Reaction 46 reaction('CH + H2 <=> H + CH2', [1.612000e+14, 0.0, 3320.0]) # Reaction 47 falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', kf=[5.130000e+13, 0.15, 0.0], kf0=[2.430000e+22, -1.6, 0.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.71 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.514, T3=152.0, T1=22850.0, T2=10350.0)) # Reaction 48 reaction('CH + H2O <=> H + CH2O', [3.430000e+12, 0.0, -884.0]) # Reaction 49 reaction('CH + O2 <=> O + HCO', [1.840000e+08, 1.43, 1200.0]) # Reaction 50 reaction('CH + O2 <=> CO2 + H', [2.781000e+08, 1.43, 1200.0]) # Reaction 51 reaction('CH + O2 <=> CO + OH', [1.840000e+08, 1.43, 1200.0]) # Reaction 52 reaction('CH + O2 => O + H + CO', [2.789000e+08, 1.43, 1200.0]) # Reaction 53 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[1.020000e+15, -0.4, 0.0], kf0=[3.260000e+24, -2.5, 0.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.4, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 54 reaction('CH + CO2 <=> HCO + CO', [6.380000e+07, 1.51, -715.0]) # Reaction 55 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.130000e+13, 0.32, 0.0], kf0=[1.390000e+34, -5.04, 7400.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.405, T3=258.0, T1=2811.0, T2=9908.0)) # Reaction 56 reaction('CH2 + O => 2 H + CO', [8.000000e+13, 0.0, 0.0]) # Reaction 57 reaction('CH2 + OH <=> H + CH2O', [2.899000e+13, 0.12, -162.0]) # Reaction 58 reaction('CH2 + OH <=> CH + H2O', [8.630000e+05, 2.02, 6776.0]) # Reaction 59 reaction('CH2 + HO2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) # Reaction 60 reaction('CH2 + H2 <=> H + CH3', [1.265000e+06, 2.0, 7230.0]) # Reaction 61 reaction('CH2 + O2 => OH + H + CO', [2.643000e+12, 0.0, 1000.0]) # Reaction 62 reaction('CH2 + O2 => 2 H + CO2', [1.844000e+12, 0.0, 1000.0]) # Reaction 63 reaction('CH2 + O2 <=> O + CH2O', [1.600000e+12, 0.0, 1000.0]) # Reaction 64 reaction('CH2 + O2 <=> H2 + CO2', [1.836000e+12, 0.0, 1000.0]) # Reaction 65 reaction('CH2 + O2 <=> H2O + CO', [5.200000e+11, 0.0, 1000.0]) # Reaction 66 reaction('CH2 + C <=> H + C2H', [5.000000e+13, 0.0, 0.0]) # Reaction 67 reaction('CH2 + CH <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) # Reaction 68 reaction('2 CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) # Reaction 69 reaction('2 CH2 <=> H2 + H2CC', [1.600000e+15, 0.0, 11944.0]) # Reaction 70 reaction('CH2(S) + N2 <=> CH2 + N2', [1.200000e+13, 0.0, 471.0]) # Reaction 71 reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) # Reaction 72 reaction('CH2(S) + HE <=> CH2 + HE', [6.620000e+12, 0.0, 755.0]) # Reaction 73 reaction('CH2(S) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 74 reaction('CH2(S) + O => 2 H + CO', [3.000000e+13, 0.0, 0.0]) # Reaction 75 reaction('CH2(S) + OH <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) # Reaction 76 reaction('CH2(S) + H2 <=> CH3 + H', [8.291000e+13, 0.0, 0.0]) # Reaction 77 reaction('CH2(S) + O2 <=> CH2 + O2', [3.130000e+13, 0.0, 0.0]) # Reaction 78 falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', kf=[2.940000e+12, 0.053, -1897.0], kf0=[1.680000e+41, -7.192, 5777.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 CH2O:2.5 CH4:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.992, T3=943.0, T1=47310.0, T2=47110.0)) # Reaction 79 reaction('CH2(S) + H2O <=> CH2 + H2O', [1.510000e+13, 0.0, -431.0]) # Reaction 80 reaction('CH2(S) + H2O <=> H2 + CH2O', [6.670000e+21, -3.134, 3300.0]) # Reaction 81 reaction('CH2(S) + H2O2 <=> OH + CH3O', [1.290000e+14, -0.138, 0.0]) # Reaction 82 reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # Reaction 83 reaction('CH2(S) + CO2 <=> CH2 + CO2', [1.330000e+13, 0.0, 0.0]) # Reaction 84 reaction('CH2(S) + CO2 <=> CO + CH2O', [6.620000e+12, 0.0, 0.0]) # Reaction 85 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.913000e+14, -0.033, -142.0], kf0=[4.190000e+34, -5.533, 6128.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.79 CH4:2.0 CO:1.5 CH2O:2.84 HE:0.7 H2O:6.0', falloff=Troe(A=0.782, T3=271.0, T1=2755.0, T2=6570.0)) # Reaction 86 falloff_reaction('CH2O (+ M) <=> H2 + CO (+ M)', kf=[3.700000e+13, 0.0, 71976.0], kf0=[4.400000e+38, -6.1, 94000.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # Reaction 87 reaction('CH2O + H <=> HCO + H2', [7.149000e+07, 1.9, 2742.0]) # Reaction 88 reaction('CH2O + O <=> OH + HCO', [4.244000e+11, 0.57, 2762.0]) # Reaction 89 reaction('CH2O + OH <=> HCO + H2O', [8.338000e+07, 1.63, -1055.0]) # Reaction 90 reaction('CH2O + O2 <=> HO2 + HCO', [3.297000e+05, 2.5, 36460.0]) # Reaction 91 reaction('CH2O + HO2 <=> HCO + H2O2', [7.111000e+04, 2.5, 10210.0]) # Reaction 92 reaction('CH2O + CH <=> H + CH2CO', [9.640000e+13, 0.0, -517.0]) # Reaction 93 reaction('CH2O + CH2 <=> CH3 + HCO', [7.400000e-02, 4.21, 1120.0]) # Reaction 94 reaction('CH2O + CH2(S) <=> CH3 + HCO', [1.330000e+13, 0.0, -550.0]) # Reaction 95 reaction('CH2O + C2H <=> C2H2 + HCO', [5.400000e+03, 2.81, 5862.0]) # Reaction 96 reaction('CH2O + C2H3 <=> C2H4 + HCO', [5.400000e+03, 2.81, 5862.0]) # Reaction 97 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.801000e+14, 0.0, 0.0], kf0=[7.930000e+24, -2.17, 0.0], efficiencies='CH3OH:3.0 AR:0.36 C2H6:3.0 O2:0.59 CH4:2.0 CO:0.89 CO2:2.0 CH2O:2.5 HE:0.42 N2:0.59 H2O:3.42', falloff=Troe(A=0.124, T3=1801.0, T1=33.1, T2=90000.0)) # Reaction 98 reaction('CH3 + O <=> H + CH2O', [5.722000e+13, 0.0, 0.0]) # Reaction 99 reaction('CH3 + O => H + H2 + CO', [2.384000e+13, 0.0, 0.0]) # Reaction 100 falloff_reaction('CH3 + OH (+ M) <=> CH3OH (+ M)', kf=[6.210000e+13, -0.018, -33.0], kf0=[7.240000e+36, -6.0, 3226.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 CH2O:2.5 CH4:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.1855, T3=156.0, T1=1675.0, T2=4530.0)) # Reaction 101 reaction('CH3 + OH <=> CH2 + H2O', [4.464000e+04, 2.57, 3998.0]) # Reaction 102 reaction('CH3 + OH <=> CH2(S) + H2O', [7.810000e+15, -0.91, 546.0]) # Reaction 103 reaction('CH3 + OH <=> H2 + CH2O', [2.735000e+09, 0.734, -2177.0]) # Reaction 104 reaction('CH3 + HO2 <=> O2 + CH4', [1.269000e+05, 2.228, -3022.0]) # Reaction 105 reaction('CH3 + HO2 <=> OH + CH3O', [8.821000e+12, 0.0, -590.0]) # Reaction 106 reaction('CH3 + O2 <=> O + CH3O', [8.104000e+12, 0.0, 28297.0]) # Reaction 107 reaction('CH3 + O2 <=> OH + CH2O', [9.977000e+01, 2.86, 9768.0]) # Reaction 108 reaction('CH3 + C <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) # Reaction 109 reaction('CH3 + CH <=> H + C2H3', [3.062000e+13, 0.0, 0.0]) # Reaction 110 reaction('CH3 + CH2 <=> H + C2H4', [9.824000e+13, 0.0, 0.0]) # Reaction 111 reaction('CH3 + CH2(S) <=> H + C2H4', [1.400000e+13, 0.0, -497.0]) # Reaction 112 falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', kf=[1.844000e+16, -0.97, 620.0], kf0=[1.770000e+50, -9.67, 6220.0], efficiencies='CH3OH:3.0 AR:0.69 C2H6:3.0 O2:1.0 CH4:1.99 CO:1.5 CO2:2.0 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.5325, T3=151.0, T1=1038.0, T2=4970.0)) # Reaction 113 reaction('2 CH3 <=> H + C2H5', [7.621000e+12, 0.1, 10600.0]) # Reaction 114 reaction('CH3 + HCO <=> CH4 + CO', [5.300000e+12, 0.0, 0.0]) # Reaction 115 reaction('CH3 + CH2O <=> HCO + CH4', [3.213000e+01, 3.36, 4310.0]) # Reaction 116 falloff_reaction('CH3O (+ M) <=> H + CH2O (+ M)', kf=[1.130000e+10, 1.21, 24075.0], kf0=[6.020000e+16, -0.547, 18024.0], efficiencies='CH3OH:3.0 CO2:2.0 CH4:2.0 AR:0.85 HE:0.67 CH2O:2.5 CO:1.5 H2:2.0 H2O:6.0', falloff=Troe(A=0.341, T3=28.0, T1=1000.0, T2=2339.0)) # Reaction 117 falloff_reaction('CH3O + H (+ M) <=> CH3OH (+ M)', kf=[2.440000e+11, 0.76, 0.0], kf0=[6.700000e+40, -7.38, 9177.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 CH2O:2.5 CH4:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.684, T3=37050.0, T1=41490.0, T2=3980.0)) # Reaction 118 reaction('CH3O + H <=> H + CH2OH', [1.290000e+07, 1.82, -703.0]) # Reaction 119 reaction('CH3O + H <=> H2 + CH2O', [3.790000e+13, 0.0, 596.0]) # Reaction 120 reaction('CH3O + H <=> OH + CH3', [3.880000e+14, -0.264, -26.0]) # Reaction 121 reaction('CH3O + H <=> CH2(S) + H2O', [1.970000e+11, 0.414, 243.0]) # Reaction 122 reaction('CH3O + O <=> OH + CH2O', [3.780000e+12, 0.0, 0.0]) # Reaction 123 reaction('CH3O + OH <=> H2O + CH2O', [1.810000e+13, 0.0, 0.0]) # Reaction 124 reaction('CH3O + O2 <=> HO2 + CH2O', [6.320000e+10, 0.0, 2603.0]) # Reaction 125 reaction('CH3O + CH3 <=> CH4 + CH2O', [2.400000e+13, 0.0, 0.0]) # Reaction 126 reaction('CH3O + CO <=> CH3 + CO2', [6.000000e+12, 0.0, 11000.0]) # Reaction 127 falloff_reaction('CH2OH (+ M) <=> H + CH2O (+ M)', kf=[7.370000e+10, 0.811, 39580.0], kf0=[3.010000e+13, 0.184, 17230.0], efficiencies='CH3OH:3.0 CO2:2.0 CH4:2.0 AR:0.85 HE:0.67 CH2O:2.5 CO:1.5 H2:2.0 H2O:5.97', falloff=Troe(A=0.001, T3=50.0, T1=600.0, T2=2780.0)) # Reaction 128 falloff_reaction('CH2OH + H (+ M) <=> CH3OH (+ M)', kf=[6.670000e+10, 0.96, 0.0], kf0=[1.340000e+41, -7.38, 9177.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.684, T3=37050.0, T1=41490.0, T2=3980.0)) # Reaction 129 reaction('CH2OH + H <=> H2 + CH2O', [2.440000e+13, 0.0, 0.0]) # Reaction 130 reaction('CH2OH + H <=> OH + CH3', [2.006000e+13, 0.198, -241.0]) # Reaction 131 reaction('CH2OH + H <=> CH2(S) + H2O', [1.280000e+11, 0.516, 215.0]) # Reaction 132 reaction('CH2OH + O <=> OH + CH2O', [9.030000e+13, 0.0, 0.0]) # Reaction 133 reaction('CH2OH + OH <=> H2O + CH2O', [2.410000e+13, 0.0, 0.0]) # Reaction 134 reaction('CH2OH + O2 <=> HO2 + CH2O', [7.298000e+13, 0.0, 3736.0]) # Reaction 135 reaction('CH2OH + CH3 <=> CH4 + CH2O', [2.400000e+13, 0.0, 0.0]) # Reaction 136 reaction('CH4 + H <=> CH3 + H2', [4.781000e+05, 2.5, 9588.0]) # Reaction 137 reaction('CH4 + O <=> OH + CH3', [6.786000e+08, 1.56, 8485.0]) # Reaction 138 reaction('CH4 + OH <=> CH3 + H2O', [9.839000e+05, 2.182, 2446.0]) # Reaction 139 reaction('CH4 + HO2 <=> CH3 + H2O2', [4.778000e+04, 2.5, 21000.0]) # Reaction 140 reaction('CH4 + CH <=> H + C2H4', [3.000000e+13, 0.0, -397.0]) # Reaction 141 reaction('CH4 + CH2 <=> 2 CH3', [2.483000e+06, 2.0, 8270.0]) # Reaction 142 reaction('CH4 + CH2(S) <=> 2 CH3', [1.867000e+13, 0.0, -497.0]) # Reaction 143 reaction('CH4 + C2H <=> CH3 + C2H2', [1.300000e+13, 0.0, 600.0]) # Reaction 144 reaction('CH3OH + H <=> CH2OH + H2', [1.550000e+06, 2.351, 5912.0]) # Reaction 145 reaction('CH3OH + H <=> CH3O + H2', [5.490000e+06, 2.147, 11134.0]) # Reaction 146 reaction('CH3OH + O <=> OH + CH2OH', [2.470000e+13, 0.0, 5306.0]) # Reaction 147 reaction('CH3OH + O <=> OH + CH3O', [8.200000e+12, 0.0, 9040.0]) # Reaction 148 reaction('CH3OH + OH <=> CH2OH + H2O', [1.420000e+05, 2.37, -965.2]) # Reaction 149 reaction('CH3OH + OH <=> CH3O + H2O', [1.600000e+04, 2.7, 53.3]) # Reaction 150 reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42760.0]) # Reaction 151 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [2.280000e-05, 5.06, 10213.0]) # Reaction 152 reaction('CH3OH + HO2 <=> CH3O + H2O2', [3.340000e-02, 4.12, 16233.0]) # Reaction 153 reaction('CH3OH + CH <=> CH3 + CH2O', [9.040000e+18, -1.93, 0.0]) # Reaction 154 reaction('CH3OH + CH2 <=> CH3 + CH2OH', [3.200000e+01, 3.2, 7175.0]) # Reaction 155 reaction('CH3OH + CH2 <=> CH3 + CH3O', [1.450000e+01, 3.1, 6940.0]) # Reaction 156 reaction('CH3OH + CH2(S) <=> CH3 + CH3O', [7.000000e+12, 0.0, -550.0]) # Reaction 157 reaction('CH3OH + CH2(S) <=> CH3 + CH2OH', [2.000000e+13, 0.0, -550.0]) # Reaction 158 reaction('CH3OH + CH3 <=> CH2OH + CH4', [6.650000e+02, 3.03, 8720.0]) # Reaction 159 reaction('CH3OH + CH3 <=> CH3O + CH4', [2.150000e+04, 2.27, 8710.0]) # Reaction 160 reaction('CH3OH + C2H <=> C2H2 + CH2OH', [6.000000e+12, 0.0, 0.0]) # Reaction 161 reaction('CH3OH + C2H <=> C2H2 + CH3O', [1.200000e+12, 0.0, 0.0]) # Reaction 162 reaction('CH3OH + C2H3 <=> C2H4 + CH2OH', [3.200000e+01, 3.2, 7175.0]) # Reaction 163 reaction('CH3OH + C2H3 <=> C2H4 + CH3O', [1.450000e+01, 3.1, 6940.0]) # Reaction 164 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[2.250000e+13, 0.32, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.646, T3=132.0, T1=1315.0, T2=5566.0)) # Reaction 165 reaction('C2H + O <=> CH + CO', [5.400000e+13, 0.0, 0.0]) # Reaction 166 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # Reaction 167 reaction('C2H + H2 <=> H + C2H2', [2.110000e+06, 2.32, 882.0]) # Reaction 168 reaction('C2H + O2 <=> HCO + CO', [1.630000e+14, -0.35, 0.0]) # Reaction 169 reaction('HCCO + H <=> CH2(S) + CO', [1.320000e+14, 0.0, 0.0]) # Reaction 170 reaction('HCCO + O <=> H + 2 CO', [1.730000e+14, -0.112, 0.0]) # Reaction 171 reaction('HCCO + O <=> CH + CO2', [2.950000e+13, 0.0, 1113.0]) # Reaction 172 reaction('HCCO + O2 <=> OH + 2 CO', [1.567000e+12, 0.0, 854.0]) # Reaction 173 reaction('HCCO + CH <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) # Reaction 174 reaction('HCCO + CH2 <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # Reaction 175 reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) # Reaction 176 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[8.000000e+14, -0.52, 50750.0], kf0=[2.450000e+15, -0.64, 49700.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.69 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0') # Reaction 177 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[5.540000e+08, 1.64, 2096.0], kf0=[3.630000e+27, -3.38, 847.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.215, T3=10.7, T1=1043.0, T2=2341.0)) # Reaction 178 reaction('C2H2 + O <=> H + HCCO', [8.679000e+08, 1.4, 2206.0]) # Reaction 179 reaction('C2H2 + O <=> CO + CH2', [2.304000e+08, 1.4, 2206.0]) # Reaction 180 reaction('C2H2 + OH <=> H + CH2CO', [8.670000e-01, 3.566, -2370.0]) # Reaction 181 reaction('C2H2 + OH <=> C2H + H2O', [2.630000e+06, 2.14, 17060.0]) # Reaction 182 reaction('C2H2 + OH <=> CH3 + CO', [6.140000e+05, 1.62, -731.0]) # Reaction 183 reaction('H2CC + H <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 184 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # Reaction 185 reaction('H2CC + O2 <=> 2 HCO', [1.124000e+13, 0.0, 0.0]) # Reaction 186 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.591, T3=275.0, T1=1226.0, T2=5185.0)) # Reaction 187 reaction('CH2CO + H <=> HCCO + H2', [4.200000e+07, 1.9, 11850.0]) # Reaction 188 reaction('CH2CO + H <=> CH3 + CO', [7.676000e+08, 1.45, 2780.0]) # Reaction 189 reaction('CH2CO + O <=> OH + HCCO', [1.000000e+13, 0.0, 10300.0]) # Reaction 190 reaction('CH2CO + O <=> CH2 + CO2', [1.080000e+12, 0.0, 1351.0]) # Reaction 191 reaction('CH2CO + O <=> 2 HCO', [3.610000e+11, 0.0, 1351.0]) # Reaction 192 reaction('CH2CO + O <=> CO + CH2O', [3.610000e+11, 0.0, 1351.0]) # Reaction 193 reaction('CH2CO + OH <=> HCCO + H2O', [1.120000e+04, 2.74, 2220.0]) # Reaction 194 reaction('CH2CO + OH <=> CH3 + CO2', [6.800000e+11, 0.0, -1013.0]) # Reaction 195 reaction('CH2CO + OH <=> CH2OH + CO', [1.010000e+12, 0.0, -1013.0]) # Reaction 196 reaction('CH2CO + CH <=> C2H3 + CO', [1.450000e+14, 0.0, 0.0]) # Reaction 197 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[3.880000e+13, 0.2, 0.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # Reaction 198 reaction('C2H3 + H <=> H2 + C2H2', [1.210000e+12, 0.0, 0.0]) # Reaction 199 reaction('C2H3 + H <=> H2CC + H2', [4.893000e+13, 0.0, 0.0]) # Reaction 200 reaction('C2H3 + O <=> H + CH2CO', [3.010000e+13, 0.0, 0.0]) # Reaction 201 reaction('C2H3 + OH <=> H2O + C2H2', [2.100000e+13, 0.0, 0.0]) # Reaction 202 reaction('C2H3 + OH <=> CH3 + HCO', [6.000000e+12, 0.0, 0.0]) # Reaction 203 reaction('C2H3 + OH <=> CH3CO + H', [3.000000e+12, 0.0, 0.0]) # Reaction 204 reaction('C2H3 + O2 <=> HCO + CH2O', [3.936000e+15, -0.959, 580.0]) # Reaction 205 reaction('C2H3 + O2 <=> CH2CHO + O', [1.849000e+09, 0.923, 226.0]) # Reaction 206 reaction('C2H3 + O2 <=> C2H2 + HO2', [4.400000e+01, 2.95, 186.0]) # Reaction 207 reaction('C2H3 + CH3 <=> CH4 + C2H2', [9.000000e+12, 0.0, -765.0]) # Reaction 208 falloff_reaction('CH2CHO (+ M) <=> CH2CO + H (+ M)', kf=[1.430000e+15, -0.15, 45606.0], kf0=[2.440000e+29, -3.79, 43577.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=Troe(A=0.796, T3=100.0, T1=50000.0, T2=34204.0)) # Reaction 209 falloff_reaction('CH2CHO (+ M) <=> CH3 + CO (+ M)', kf=[2.930000e+12, 0.29, 40326.0], kf0=[2.340000e+27, -3.18, 33445.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=Troe(A=0.211, T3=199.0, T1=2032.0, T2=111702.0)) # Reaction 210 reaction('CH2CHO + H <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) # Reaction 211 reaction('CH2CHO + H <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) # Reaction 212 reaction('CH2CHO + H <=> CH3CO + H', [2.200000e+13, 0.0, 0.0]) # Reaction 213 reaction('CH2CHO + O => H + CH2 + CO2', [1.580000e+14, 0.0, 0.0]) # Reaction 214 reaction('CH2CHO + OH <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) # Reaction 215 reaction('CH2CHO + OH <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) # Reaction 216 reaction('CH2CHO + O2 => OH + CO + CH2O', [2.300000e+10, 0.0, 0.0]) # Reaction 217 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[1.070000e+12, 0.63, 16895.0], kf0=[5.650000e+18, -0.97, 14585.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=Troe(A=0.36, T3=122.0, T1=50000.0, T2=16935.0)) # Reaction 218 falloff_reaction('CH3CO + H (+ M) <=> CH3CHO (+ M)', kf=[9.600000e+13, 0.0, 0.0], kf0=[3.850000e+44, -8.569, 5500.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=Troe(A=1.0, T3=2900.0, T1=2900.0, T2=5132.0)) # Reaction 219 reaction('CH3CO + H <=> CH3 + HCO', [9.600000e+13, 0.0, 0.0]) # Reaction 220 reaction('CH3CO + O <=> CH2CO + OH', [5.270000e+13, 0.0, 0.0]) # Reaction 221 reaction('CH3CO + O <=> CH3 + CO2', [1.580000e+14, 0.0, 0.0]) # Reaction 222 reaction('CH3CO + OH <=> CH2CO + H2O', [1.200000e+13, 0.0, 0.0]) # Reaction 223 reaction('CH3CO + OH <=> CH3 + CO + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 224 reaction('CH3CO + HO2 <=> CH3 + CO2 + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 225 reaction('CH3CO + O2 <=> HO2 + CH2CO', [2.300000e+10, 0.0, 0.0]) # Reaction 226 reaction('CH3CO + CH3 <=> CH4 + CH2CO', [6.080000e+12, 0.0, 0.0]) # Reaction 227 falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', kf=[5.440000e+21, -1.74, 86364.0], kf0=[2.290000e+58, -11.3, 95922.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=SRI(A=0.138, B=-670.0, C=0.001)) # Reaction 228 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.180000e+22, -1.74, 86364.0], kf0=[9.150000e+58, -11.3, 95922.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 CH4:2.0 CH2O:2.5 CO:1.5 H2O:6.0 H2:2.0 C2H4:3.0', falloff=SRI(A=0.138, B=-670.0, C=0.001)) # Reaction 229 reaction('CH3CHO + H <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) # Reaction 230 reaction('CH3CHO + H <=> CH3CO + H2', [2.050000e+09, 1.16, 2405.0]) # Reaction 231 reaction('CH3CHO + O <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) # Reaction 232 reaction('CH3CHO + O <=> OH + CH3CO', [2.920000e+12, 0.0, 1808.0]) # Reaction 233 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.690000e+08, 1.35, -1574.0]) # Reaction 234 reaction('CH3CHO + O2 <=> HO2 + CH3CO', [1.200000e+05, 2.5, 37560.0]) # Reaction 235 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [4.100000e+04, 2.5, 10200.0]) # Reaction 236 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [2.720000e+06, 1.77, 5920.0]) # Reaction 237 falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', kf=[3.985000e+15, 0.0, 87060.0], kf0=[3.710000e+16, 0.0, 67816.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.01 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0') # Reaction 238 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[1.232000e+09, 1.463, 1355.0], kf0=[2.900000e+39, -6.642, 5769.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 CH4:2.0 AR:0.7 HE:0.7 CH2O:2.5 CO:1.5 N2:0.86 H2O:4.92', falloff=Troe(A=1.569, T3=-9147.0, T1=299.0, T2=152.4)) # Reaction 239 reaction('C2H4 + H <=> C2H3 + H2', [2.201000e+02, 3.62, 11270.0]) # Reaction 240 reaction('C2H4 + O <=> CH3 + HCO', [8.355000e+06, 1.88, 183.0]) # Reaction 241 reaction('C2H4 + O <=> H + CH2CHO', [3.700000e+09, 0.907, 839.0]) # Reaction 242 reaction('C2H4 + O <=> CH2 + CH2O', [1.400000e+04, 2.62, 459.0]) # Reaction 243 reaction('C2H4 + OH <=> C2H3 + H2O', [2.144000e+04, 2.745, 2216.0]) # Reaction 244 reaction('C2H4 + OH <=> CH2O + CH3', [1.780000e+05, 1.68, 2060.0]) # Reaction 245 reaction('C2H4 + OH <=> H + CH3CHO', [2.380000e-02, 3.91, 1723.0], options='duplicate') # Reaction 246 reaction('C2H4 + OH <=> H + CH3CHO', [3.190000e+05, 2.19, 5256.0], options='duplicate') # Reaction 247 reaction('C2H4 + CH3 <=> C2H3 + CH4', [6.020000e+07, 1.56, 16630.0]) # Reaction 248 reaction('C2H4 + O2 <=> HO2 + C2H3', [7.100000e+13, 0.0, 60010.0]) # Reaction 249 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], efficiencies='CH3OH:3.0 CO2:2.0 C2H6:3.0 AR:0.7 CH4:2.0 CO:1.5 CH2O:2.5 HE:0.7 H2O:6.0', falloff=Troe(A=0.842, T3=125.0, T1=2219.0, T2=6882.0)) # Reaction 250 reaction('C2H5 + H <=> H2 + C2H4', [1.810000e+12, 0.0, 0.0]) # Reaction 251 reaction('C2H5 + O <=> CH3 + CH2O', [4.420000e+13, 0.0, 0.0]) # Reaction 252 reaction('C2H5 + O <=> H + CH3CHO', [5.890000e+13, 0.0, 0.0]) # Reaction 253 reaction('C2H5 + O <=> OH + C2H4', [2.940000e+13, 0.0, 0.0]) # Reaction 254 reaction('C2H5 + O2 <=> HO2 + C2H4', [1.355000e+07, 1.09, -1975.0]) # Reaction 255 reaction('C2H5 + CH3 <=> CH4 + C2H4', [9.000000e+11, 0.0, 0.0]) # Reaction 256 reaction('C2H5 + CH2O <=> C2H6 + HCO', [5.500000e+03, 2.81, 5860.0]) # Reaction 257 reaction('C2H5 + CH3OH <=> C2H6 + CH2OH', [3.200000e+01, 3.2, 7175.0]) # Reaction 258 reaction('C2H6 + H <=> C2H5 + H2', [1.133000e+08, 1.9, 7530.0]) # Reaction 259 reaction('C2H6 + O <=> OH + C2H5', [1.763000e+05, 2.8, 5803.0]) # Reaction 260 reaction('C2H6 + OH <=> C2H5 + H2O', [9.463000e+06, 2.0, 994.0]) # Reaction 261 reaction('C2H6 + CH <=> CH3 + C2H4', [1.077000e+14, 0.0, -262.0]) # Reaction 262 reaction('C2H6 + CH2(S) <=> CH3 + C2H5', [3.300000e+13, 0.0, -660.0]) # Reaction 263 reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.600000e+10, 0.0, 9420.0], options='duplicate') # Reaction 264 reaction('C2H6 + CH3 <=> C2H5 + CH4', [8.299000e+14, 0.0, 22260.0], options='duplicate') # Reaction 265 reaction('C2H6 + O2 <=> C2H5 + HO2', [7.290000e+05, 2.5, 49160.0]) # Reaction 266 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.100000e+05, 2.5, 16850.0]) # Reaction 267 reaction('CH + O2 <=> CO + OH*', [1.800000e+11, 0.0, 0.0]) # Reaction 268 reaction('C2H + O <=> CO + CH*', [2.500000e+12, 0.0, 0.0]) # Reaction 269 reaction('C2H + O2 <=> CO2 + CH*', [3.200000e+11, 0.0, 1600.0]) # Reaction 270 three_body_reaction('H + O + M => OH* + M', [5.450000e+12, 0.0, 0.0]) # Reaction 271 reaction('2 OH + H => OH* + H2O', [1.450000e+15, 0.0, 0.0]) # Reaction 272 reaction('CH* => CH', [1.850000e+06, 0.0, 0.0]) # Reaction 273 reaction('CH* + N2 <=> CH + N2', [3.030000e+02, 3.4, -381.0]) # Reaction 274 reaction('CH* + O2 <=> CH + O2', [2.400000e+06, 2.14, -1720.0]) # Reaction 275 reaction('CH* + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # Reaction 276 reaction('CH* + H2 <=> CH + H2', [1.470000e+14, 0.0, 1361.0]) # Reaction 277 reaction('CH* + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # Reaction 278 reaction('CH* + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # Reaction 279 reaction('CH* + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # Reaction 280 reaction('CH* + AR <=> CH + AR', [1.250000e+10, 0.5, 0.0]) # Reaction 281 reaction('CH* + HE <=> CH + HE', [1.950000e+09, 0.5, 0.0]) # Reaction 282 reaction('OH* => OH', [1.450000e+06, 0.0, 0.0]) # Reaction 283 reaction('OH* + N2 <=> OH + N2', [1.080000e+11, 0.5, -1238.0]) # Reaction 284 reaction('OH* + O2 <=> OH + O2', [2.100000e+12, 0.5, -482.0]) # Reaction 285 reaction('OH* + H2O <=> OH + H2O', [5.920000e+12, 0.5, -861.0]) # Reaction 286 reaction('OH* + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # Reaction 287 reaction('OH* + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # Reaction 288 reaction('OH* + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # Reaction 289 reaction('OH* + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # Reaction 290 reaction('OH* + AR <=> OH + AR', [1.250000e+10, 0.5, 0.0]) # Reaction 291 reaction('OH* + HE <=> OH + HE', [1.950000e+09, 0.5, 0.0])