""" *************************************************************************************** Foundational Fuel Chemistry Model Version 2 (FFCM-2) - Description: FFCM-2: An optimized reaction model for combustion chemistry of species up to C4 (Cantera CTI format) - Authors: Yue Zhang, Wendi Dong, Laurien A. Vandewalle, Rui Xu, Gregory P. Smith, Hai Wang - Date: July 2023 - Contact: Hai Wang: haiwang@stanford.edu - https://web.stanford.edu/group/haiwanglab/FFCM2/ - How to cite: Y. Zhang, W. Dong, L. Vandewalle, R. Xu, G.P. Smith and H. Wang, Foundational Fuel Chemistry Model Version 2.0 (FFCM-2), https://web.stanford.edu/group/haiwanglab/FFCM2, 2023. Bibtex @Misc{ZDV2023, author = {Zhang, Yue and Dong, Wendi and Vandewalle, Laurien and Xu, Rui and Smith, Gregory and Wang, Hai}, title = {Foundational {Fuel} {Chemistry} {Model} {Version} 2.0 ({FFCM}-2)}, year = {2023}, modificationdate = {2023-06-28T19:14:11}, url = {https://web.stanford.edu/group/haiwanglab/FFCM2/}, } **************************************************************************************** """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="H O He Ar N C", species="""H H2 O O2 OH H2O HO2 H2O2 HE AR N2 C CH CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO CH2CHO CH3CHO CH3CO H2CC CH3O2 CH3OOH C2H5O2 C2H5OOH C2H2OH C2H3OH C2H4O C2H5OH C2H4OH CH3CHOH C3H8 NC3H7 IC3H7 C3H6 C3H5 CH3CCH2 AC3H4 PC3H4 C3H3 C2H5CHO CH3COCH3 CH3COCH2 C2H3CHO C3H5OH NC3H7O2 NC3H7OOH IC3H7O2 IC3H7OOH C4H2 NC4H3 IC4H3 C4H4 NC4H5 IC4H5 C4H5-2 C4H6 C4H612 C4H6-2 C4H7 IC4H7 IC4H7-1 C4H81 C4H82 IC4H8 NC4H9 SC4H9 IC4H9 TC4H9 C4H10 IC4H10 H2C4O CH2CHCHCHO CH3CHCHCO CH3CHCHCHO C3H7CHO IC3H7CHO C2H5COCH3 C2H3COCH3 OH* CH*""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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)) 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, rot_relax=1.0)) 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='nonlinear', diam=3.8, well_depth=144.0, rot_relax=1.0)) 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='nonlinear', diam=3.8, well_depth=144.0, rot_relax=1.0)) 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='nonlinear', diam=3.8, well_depth=144.0, rot_relax=1.0)) 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)) 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)) 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)) 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, rot_relax=2.0)) species(name='CH2O', atoms='C:1 H:2 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)) 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)) 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)) 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)) 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)) 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, 2.63076808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.56371042E+04, -3.99838194E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5)) 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)) 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)) 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)) 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)) species(name='HCCO', atoms='C:2 H:1 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)) 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)) 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, 5.64138429E+02, 1.25694476E+01]), NASA([1000.00, 6000.00], [ 5.91636535E+00, 8.84650426E-03, -3.14954895E-06, 5.05413189E-10, -3.01304621E-14, -7.03089920E+02, -6.10649981E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) 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)) 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)) species(name='H2CC', atoms='C:2 H: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)) species(name='CH3O2', atoms='C:1 H:3 O:2', thermo=(NASA([200.00, 1000.00], [ 4.97169544E+00, -5.29356557E-03, 4.77334149E-05, -5.77065617E-08, 2.22219969E-11, -1.29022161E+02, 2.81501182E+00]), NASA([1000.00, 6000.00], [ 5.55530486E+00, 9.12236137E-03, -3.23851661E-06, 5.18713798E-10, -3.08834151E-14, -1.03569402E+03, -3.99158547E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0)) species(name='CH3OOH', atoms='C:1 H:4 O:2', thermo=(NASA([200.00, 1000.00], [ 2.90540897E+00, 1.74994735E-02, 5.28243630E-06, -2.52827275E-08, 1.34368212E-11, -1.68894632E+04, 1.13741987E+01]), NASA([1000.00, 6000.00], [ 7.76538058E+00, 8.61499712E-03, -2.98006935E-06, 4.68638071E-10, -2.75339255E-14, -1.82979984E+04, -1.43992663E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0)) species(name='C2H5O2', atoms='C:2 H:5 O:2', thermo=(NASA([200.00, 1000.00], [ 4.50099327E+00, 6.87965342E-03, 4.74143971E-05, -6.92287127E-08, 2.87395324E-11, -5.39547911E+03, 7.91490068E+00]), NASA([1000.00, 6000.00], [ 8.88872432E+00, 1.35833179E-02, -4.91116949E-06, 7.92343362E-10, -4.73525704E-14, -7.44107388E+03, -1.90789836E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5)) species(name='C2H5OOH', atoms='C:2 H:6 O:2', thermo=(NASA([200.00, 1000.00], [ 4.14672004E+00, 9.78668137E-03, 4.91492257E-05, -7.42532076E-08, 3.11169441E-11, -2.20469219E+04, 9.84024999E+00]), NASA([1000.00, 6000.00], [ 9.58691079E+00, 1.48603589E-02, -5.29787964E-06, 8.47317148E-10, -5.03436325E-14, -2.44165900E+04, -2.28310676E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5)) species(name='C2H2OH', atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 8.14982820E-02, 3.16406440E-02, -3.40853610E-05, 1.89788380E-08, -4.19501650E-12, 1.43571330E+04, 2.29089770E+01]), NASA([1000.00, 6000.00], [ 5.72068430E+00, 1.07041850E-02, -5.03584940E-06, 1.13244990E-09, -1.00866210E-13, 1.31457740E+04, -4.70817760E+00])), transport=gas_transport(geom='nonlinear', diam=4.162, well_depth=224.7, rot_relax=1.0)) species(name='C2H3OH', atoms='C:2 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 1.95966153E+00, 2.01744811E-02, -1.09658218E-06, -1.62414813E-08, 9.15736550E-12, -1.64393370E+04, 1.43785378E+01]), NASA([1000.00, 6000.00], [ 7.20200781E+00, 9.59749604E-03, -3.34348031E-06, 5.28604398E-10, -3.11832760E-14, -1.79990363E+04, -1.34267646E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) species(name='C2H4O', atoms='C:2 H:4 O:1', thermo=(NASA([200.00, 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, 6000.00], [ 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='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) species(name='C2H5OH', atoms='C:2 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05, -8.86547960E-08, 3.51688350E-11, -2.99961320E+04, 4.80185450E+00]), NASA([1000.00, 6000.00], [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06, 8.62250110E-10, -5.12897870E-14, -3.15256210E+04, -9.47302020E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5)) species(name='C2H4OH', atoms='C:2 H:5 O:1', thermo=(NASA([200.00, 1000.00], [ 4.20954137E+00, 9.12964578E-03, 2.47462263E-05, -3.92945764E-08, 1.66541312E-11, -4.91511371E+03, 8.30445413E+00]), NASA([1000.00, 6000.00], [ 7.01348674E+00, 1.20204391E-02, -4.21992012E-06, 6.70675981E-10, -3.97135273E-14, -6.16161779E+03, -8.62052409E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5)) species(name='CH3CHOH', atoms='C:2 H:5 O:1', thermo=(NASA([200.00, 1000.00], [ 4.22283250E+00, 5.12174798E-03, 3.48386522E-05, -4.91943637E-08, 2.01183723E-11, -8.35622088E+03, 8.01675700E+00]), NASA([1000.00, 6000.00], [ 6.35842302E+00, 1.24356276E-02, -4.33096839E-06, 6.84530381E-10, -4.03713238E-14, -9.53018581E+03, -6.05106112E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5)) species(name='C3H8', atoms='C:3 H:8', thermo=(NASA([200.00, 1000.00], [ 4.21093013E+00, 1.70886504E-03, 7.06530164E-05, -9.20060565E-08, 3.64618453E-11, -1.43810883E+04, 5.61004451E+00]), NASA([1000.00, 6000.00], [ 6.66919760E+00, 2.06108751E-02, -7.36512349E-06, 1.18434262E-09, -7.06914630E-14, -1.62754066E+04, -1.31943379E+01])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0)) species(name='NC3H7', atoms='C:3 H:7', thermo=(NASA([200.00, 1000.00], [ 4.08211458E+00, 5.23240341E-03, 5.13554466E-05, -6.99343598E-08, 2.81819493E-11, 1.04074558E+04, 8.39534919E+00]), NASA([1000.00, 6000.00], [ 6.49636579E+00, 1.77337992E-02, -6.24898046E-06, 9.95389495E-10, -5.90199770E-14, 8.85973885E+03, -8.56389710E+00])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0)) species(name='IC3H7', atoms='C:3 H:7', thermo=(NASA([200.00, 1000.00], [ 5.47421257E+00, -8.42536682E-03, 8.04607759E-05, -9.49287824E-08, 3.59830971E-11, 9.04939013E+03, 3.40542323E+00]), NASA([1000.00, 6000.00], [ 5.30597255E+00, 1.89854588E-02, -6.74315384E-06, 1.07993730E-09, -6.42785036E-14, 7.78748910E+03, -2.23233935E+00])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0)) species(name='C3H6', atoms='C:3 H:6', thermo=(NASA([200.00, 1000.00], [ 3.83464468E+00, 3.29078952E-03, 5.05228001E-05, -6.66251176E-08, 2.63707473E-11, 7.88717123E+02, 7.53408013E+00]), NASA([1000.00, 6000.00], [ 6.03870234E+00, 1.62963931E-02, -5.82130800E-06, 9.35936829E-10, -5.58603143E-14, -7.41715057E+02, -8.43825992E+00])), transport=gas_transport(geom='nonlinear', diam=4.678, well_depth=298.9, rot_relax=1.0)) species(name='C3H5', atoms='C:3 H:5', thermo=(NASA([200.00, 1000.00], [ 1.65533607E+00, 1.63688750E-02, 2.10544223E-05, -4.24018394E-08, 1.92638759E-11, 1.88544047E+04, 1.61040987E+01]), NASA([1000.00, 6000.00], [ 6.74633155E+00, 1.31071760E-02, -4.60059113E-06, 7.31029510E-10, -4.32759674E-14, 1.70241431E+04, -1.25248814E+01])), transport=gas_transport(geom='nonlinear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='CH3CCH2', atoms='C:3 H:5', 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)) species(name='AC3H4', atoms='C:3 H:4', 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='nonlinear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='PC3H4', atoms='C:3 H:4', 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='nonlinear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='C3H3', atoms='C:3 H:3', thermo=(NASA([200.00, 1000.00], [ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05, 3.76309808E-08, -1.18540923E-11, 4.07604783E+04, 1.52058924E+01]), NASA([1000.00, 6000.00], [ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06, 4.24914801E-10, -2.51475415E-14, 3.95634427E+04, -1.25848435E+01])), transport=gas_transport(geom='nonlinear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='C2H5CHO', atoms='C:3 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 4.24529681E+00, 6.68296706E-03, 4.93337933E-05, -6.71986124E-08, 2.67262347E-11, -2.46140007E+04, 6.90738560E+00]), NASA([1000.00, 6000.00], [ 7.44085690E+00, 1.77301764E-02, -6.34081568E-06, 1.02040803E-09, -6.09461714E-14, -2.64722814E+04, -1.44195446E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, rot_relax=1.0)) species(name='CH3COCH3', atoms='C:3 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 5.55638920E+00, -2.83863547E-03, 7.05722951E-05, -8.78130984E-08, 3.40290951E-11, -2.78325393E+04, 2.31960221E+00]), NASA([1000.00, 6000.00], [ 7.29796974E+00, 1.75656913E-02, -6.31678065E-06, 1.02025553E-09, -6.10903592E-14, -2.95368927E+04, -1.27591704E+01])), transport=gas_transport(geom='nonlinear', diam=4.86, well_depth=435.5, rot_relax=1.0)) species(name='CH3COCH2', atoms='C:3 H:5 O:1', thermo=(NASA([200.00, 1000.00], [ 4.70187196E+00, 5.51653762E-03, 4.27505858E-05, -5.94680816E-08, 2.40685378E-11, -5.92845491E+03, 7.12932590E+00]), NASA([1000.00, 6000.00], [ 7.54410697E+00, 1.43443222E-02, -5.08381081E-06, 8.13200521E-10, -4.83673315E-14, -7.48672286E+03, -1.14792587E+01])), transport=gas_transport(geom='nonlinear', diam=4.86, well_depth=435.5, rot_relax=1.0)) species(name='C2H3CHO', atoms='C:3 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 4.69868861E+00, 4.99965957E-03, 4.38587397E-05, -6.12883900E-08, 2.48508985E-11, -9.71862860E+03, 7.29812046E+00]), NASA([1000.00, 6000.00], [ 8.20654919E+00, 1.28492916E-02, -4.64285331E-06, 7.51738738E-10, -4.51298116E-14, -1.15149341E+04, -1.49881933E+01])), transport=gas_transport(geom='nonlinear', diam=4.958, well_depth=428.8, rot_relax=1.0)) species(name='C3H5OH', atoms='C:3 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 3.15011905E+00, 1.28538274E-02, 4.28438434E-05, -6.67818707E-08, 2.80408237E-11, -1.66413668E+04, 1.35066359E+01]), NASA([1000.00, 6000.00], [ 8.72477114E+00, 1.63942712E-02, -5.90852993E-06, 9.53262253E-10, -5.70318010E-14, -1.90496618E+04, -1.97198674E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, rot_relax=1.0)) species(name='NC3H7O2', atoms='C:3 H:7 O:2', thermo=(NASA([200.00, 1000.00], [ 6.99488957E+00, -7.50355088E-03, 1.01250579E-04, -1.25012534E-07, 4.84675978E-11, -8.08354240E+03, -2.03740242E+00]), NASA([1000.00, 6000.00], [ 9.24489759E+00, 2.14800809E-02, -7.69335773E-06, 1.23945160E-09, -7.40911693E-14, -1.03653795E+04, -2.20401438E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, rot_relax=1.0)) species(name='NC3H7OOH', atoms='C:3 H:8 O:2', thermo=(NASA([200.00, 1000.00], [ 7.08977756E+00, -4.86163264E-03, 1.03253531E-04, -1.33200956E-07, 5.30799252E-11, -2.48547556E+04, 1.74859215E+00]), NASA([1000.00, 6000.00], [ 1.04115631E+01, 2.13763889E-02, -7.55819870E-06, 1.20207180E-09, -7.11798090E-14, -2.73288446E+04, -2.35428789E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, rot_relax=1.0)) species(name='IC3H7O2', atoms='C:3 H:7 O:2', thermo=(NASA([200.00, 1000.00], [ 4.12005687E+00, 1.69176962E-02, 5.01416359E-05, -8.05117092E-08, 3.39943315E-11, -1.01460940E+04, 1.00073971E+01]), NASA([1000.00, 6000.00], [ 1.19405543E+01, 1.83233057E-02, -6.60253757E-06, 1.06426615E-09, -6.35772707E-14, -1.33370837E+04, -3.57257224E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, rot_relax=1.0)) species(name='IC3H7OOH', atoms='C:3 H:8 O:2', thermo=(NASA([200.00, 1000.00], [ 3.00148276E+00, 2.48858762E-02, 4.19631776E-05, -7.66070730E-08, 3.33976412E-11, -2.67958187E+04, 1.31195741E+01]), NASA([1000.00, 6000.00], [ 1.27454370E+01, 1.99086003E-02, -7.08133666E-06, 1.13614316E-09, -6.77390723E-14, -3.04456915E+04, -4.22378046E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, rot_relax=1.0)) species(name='C4H2', atoms='C:4 H:2', thermo=(NASA([200.00, 1000.00], [-5.02389168E-01, 5.25164044E-02, -9.29945578E-05, 8.17206506E-08, -2.73537313E-11, 5.38574848E+04, 2.06780532E+01]), NASA([1000.00, 6000.00], [ 8.65615648E+00, 6.74465042E-03, -2.36868410E-06, 3.76553454E-10, -2.22995205E-14, 5.22459295E+04, -2.18462806E+01])), transport=gas_transport(geom='linear', diam=4.72, well_depth=357.0, rot_relax=1.0)) species(name='NC4H3', atoms='C:4 H:3', thermo=(NASA([200.00, 1000.00], [ 5.54263934E-01, 3.86185425E-02, -4.70818280E-05, 3.06240321E-08, -7.90588421E-12, 6.37974910E+04, 2.10542043E+01]), NASA([1000.00, 6000.00], [ 8.44631306E+00, 9.07291526E-03, -3.18681201E-06, 5.06725048E-10, -3.00149855E-14, 6.20007365E+04, -1.77938854E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='IC4H3', atoms='C:4 H:3', thermo=(NASA([200.00, 1000.00], [ 3.37964170E+00, 2.70498840E-02, -2.90761572E-05, 1.83027765E-08, -4.81164203E-12, 5.83688723E+04, 1.05464883E+01]), NASA([1000.00, 6000.00], [ 8.51181244E+00, 9.03337808E-03, -3.17602594E-06, 5.05276458E-10, -2.99379699E-14, 5.71046116E+04, -1.51017769E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H4', atoms='C:4 H:4', thermo=(NASA([200.00, 1000.00], [ 1.37368786E+00, 2.88801256E-02, -1.46863874E-05, -3.91045446E-09, 4.78133572E-12, 3.30633344E+04, 1.75941274E+01]), NASA([1000.00, 6000.00], [ 7.98456038E+00, 1.20558816E-02, -4.23587475E-06, 6.73646140E-10, -3.99059864E-14, 3.11993029E+04, -1.67958975E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='NC4H5', atoms='C:4 H:5', thermo=(NASA([200.00, 1000.00], [ 3.28605952E+00, 1.43352325E-02, 2.78456642E-05, -4.84612551E-08, 2.10628469E-11, 4.19222504E+04, 1.26653969E+01]), NASA([1000.00, 6000.00], [ 8.11183574E+00, 1.42276370E-02, -5.02419535E-06, 8.00816580E-10, -4.75459802E-14, 4.00134524E+04, -1.52704514E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='IC4H5', atoms='C:4 H:5', thermo=(NASA([200.00, 1000.00], [ 2.00881066E+00, 2.50340684E-02, 4.47930427E-06, -2.63989791E-08, 1.34432880E-11, 3.62069792E+04, 1.59913722E+01]), NASA([1000.00, 6000.00], [ 8.58761100E+00, 1.42683804E-02, -5.04812095E-06, 8.06555355E-10, -4.79335634E-14, 3.40836919E+04, -1.96196761E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H5-2', atoms='C:4 H:5', thermo=(NASA([200.00, 1000.00], [ 4.41575788E+00, 1.36823548E-02, 1.76533170E-05, -3.06168262E-08, 1.27850098E-11, 3.47871254E+04, 6.39669972E+00]), NASA([1000.00, 6000.00], [ 7.62618778E+00, 1.47321922E-02, -5.22511622E-06, 8.36085367E-10, -4.97358383E-14, 3.33816425E+04, -1.26664026E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H6', atoms='C:4 H:6', thermo=(NASA([200.00, 1000.00], [ 4.10599669E+00, 5.05575563E-03, 5.83885454E-05, -8.05950198E-08, 3.27447711E-11, 1.15092468E+04, 8.42978067E+00]), NASA([1000.00, 6000.00], [ 7.62637466E+00, 1.72523403E-02, -6.09184911E-06, 9.70800102E-10, -5.76169721E-14, 9.55306395E+03, -1.48325259E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.0, rot_relax=1.0)) species(name='C4H612', atoms='C:4 H:6', thermo=(NASA([200.00, 1000.00], [ 2.90828336E+00, 1.79025349E-02, 2.61486503E-05, -4.81598832E-08, 2.11295844E-11, 1.75928783E+04, 1.23118106E+01]), NASA([1000.00, 6000.00], [ 8.13872997E+00, 1.68655431E-02, -5.97324908E-06, 9.54915173E-10, -5.67693708E-14, 1.55467985E+04, -1.77959041E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H6-2', atoms='C:4 H:6', thermo=(NASA([200.00, 1000.00], [ 5.39211846E+00, 2.98346178E-03, 5.22542032E-05, -6.64726627E-08, 2.56305331E-11, 1.55148209E+04, 1.71080366E+00]), NASA([1000.00, 6000.00], [ 7.26055302E+00, 1.80160845E-02, -6.47062409E-06, 1.04411453E-09, -6.24741250E-14, 1.39644246E+04, -1.29484347E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H7', atoms='C:4 H:7', thermo=(NASA([200.00, 1000.00], [ 4.54746808E+00, 4.63771460E-03, 6.61340221E-05, -8.97456502E-08, 3.61716165E-11, 1.43843217E+04, 7.30313471E+00]), NASA([1000.00, 6000.00], [ 8.08107449E+00, 1.95526544E-02, -6.93149115E-06, 1.10889183E-09, -6.59584410E-14, 1.22822959E+04, -1.67137903E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0)) species(name='IC4H7', atoms='C:4 H:7', thermo=(NASA([200.00, 1000.00], [ 2.38739541E+00, 2.06784631E-02, 2.89299685E-05, -5.37553477E-08, 2.35670326E-11, 1.47584145E+04, 1.55529104E+01]), NASA([1000.00, 6000.00], [ 8.34970451E+00, 1.92508033E-02, -6.81360221E-06, 1.08484853E-09, -6.42422082E-14, 1.24406647E+04, -1.87060633E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='IC4H7-1', atoms='C:4 H:7', thermo=(NASA([300.00, 1000.00], [ 9.12464579E-01, 3.88654394E-02, -2.57575714E-05, 9.07760026E-09, -1.33946902E-12, 2.63701284E+04, 2.08634918E+01]), NASA([1000.00, 5000.00], [ 5.04034802E+00, 2.73112013E-02, -1.36251185E-05, 3.39697382E-09, -3.40445735E-13, 2.51955650E+04, -5.19118835E-01])), transport=gas_transport(geom='nonlinear', diam=5.176, well_depth=357.0, rot_relax=1.0)) species(name='C4H81', atoms='C:4 H:8', thermo=(NASA([200.00, 1000.00], [ 5.13226136E+00, 5.33862838E-03, 6.02928960E-05, -7.60364685E-08, 2.87324693E-11, -2.16718358E+03, 3.82936810E+00]), NASA([1000.00, 6000.00], [ 7.86795262E+00, 2.24448843E-02, -8.07705438E-06, 1.30179988E-09, -7.77958472E-14, -4.23853340E+03, -1.65662549E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='C4H82', atoms='C:4 H:8', thermo=(NASA([200.00, 1000.00], [ 5.57278967E+00, 3.76541017E-03, 6.52226708E-05, -8.30909522E-08, 3.20311342E-11, -3.60128327E+03, 1.15381671E+00]), NASA([1000.00, 6000.00], [ 7.89114667E+00, 2.24970532E-02, -8.12143779E-06, 1.31273568E-09, -7.84451632E-14, -5.51643171E+03, -1.70275827E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='IC4H8', atoms='C:4 H:8', thermo=(NASA([200.00, 1000.00], [ 3.30612340E+00, 1.33377057E-02, 5.65726066E-05, -8.46898088E-08, 3.52403438E-11, -4.04128388E+03, 9.92304633E+00]), NASA([1000.00, 6000.00], [ 8.94232121E+00, 2.12900129E-02, -7.61851464E-06, 1.22641473E-09, -7.32634442E-14, -6.67292929E+03, -2.46775148E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='NC4H9', atoms='C:4 H:9', thermo=(NASA([200.00, 1000.00], [ 4.73737837E+00, 9.69051565E-03, 6.63846383E-05, -9.24799302E-08, 3.74006099E-11, 7.57382332E+03, 4.91063455E+00]), NASA([1000.00, 6000.00], [ 8.97401527E+00, 2.39704154E-02, -8.48703645E-06, 1.35644127E-09, -8.06234913E-14, 5.19161526E+03, -2.31075609E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0)) species(name='SC4H9', atoms='C:4 H:9', thermo=(NASA([200.00, 1000.00], [ 5.42089393E+00, -9.12146870E-04, 8.84998581E-05, -1.12115531E-07, 4.38222782E-11, 6.28927311E+03, 5.04210029E+00]), NASA([1000.00, 6000.00], [ 7.72287211E+00, 2.43427284E-02, -8.65476475E-06, 1.38712529E-09, -8.26084187E-14, 4.15004489E+03, -1.43949625E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0)) species(name='IC4H9', atoms='C:4 H:9', thermo=(NASA([200.00, 1000.00], [ 3.34476784E+00, 2.31869650E-02, 3.28261040E-05, -5.96398514E-08, 2.58980820E-11, 6.66201200E+03, 9.68860372E+00]), NASA([1000.00, 6000.00], [ 9.61250942E+00, 2.28581786E-02, -8.06391309E-06, 1.28556553E-09, -7.62730799E-14, 4.15218608E+03, -2.66485099E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0)) species(name='TC4H9', atoms='C:4 H:9', thermo=(NASA([200.00, 1000.00], [ 6.45910754E+00, -1.02015930E-02, 1.06310577E-04, -1.25717030E-07, 4.75543216E-11, 4.43420391E+03, 1.30648608E+00]), NASA([1000.00, 6000.00], [ 6.72557390E+00, 2.53649194E-02, -9.05306262E-06, 1.45474620E-09, -8.67934112E-14, 2.57430692E+03, -8.89920414E+00])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0)) species(name='C4H10', atoms='C:4 H:10', thermo=(NASA([200.00, 1000.00], [ 6.14474013E+00, 1.64500242E-04, 9.67848789E-05, -1.25486208E-07, 4.97846257E-11, -1.75989467E+04, -1.08058878E+00]), NASA([1000.00, 6000.00], [ 9.44547835E+00, 2.57856620E-02, -9.23613194E-06, 1.48631762E-09, -8.87891206E-14, -2.01383773E+04, -2.63477585E+01])), transport=gas_transport(geom='nonlinear', diam=5.206, well_depth=350.9, rot_relax=1.0)) species(name='IC4H10', atoms='C:4 H:10', thermo=(NASA([200.00, 1000.00], [ 4.45479140E+00, 8.26058864E-03, 8.29886433E-05, -1.14647616E-07, 4.64569994E-11, -1.84593929E+04, 4.92740653E+00]), NASA([1000.00, 6000.00], [ 9.76991697E+00, 2.54997141E-02, -9.14142587E-06, 1.47328201E-09, -8.80799697E-14, -2.14052667E+04, -3.00329670E+01])), transport=gas_transport(geom='nonlinear', diam=5.208, well_depth=355.7, rot_relax=1.0)) species(name='H2C4O', atoms='C:4 H:2 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)) species(name='CH2CHCHCHO', atoms='C:4 H:5 O:1', thermo=(NASA([300.00, 1392.00], [ 1.74191343E+00, 3.97229536E-02, -3.20061901E-05, 1.38227925E-08, -2.46272017E-12, -6.64428100E+02, 1.70762023E+01]), NASA([1392.00, 5000.00], [ 1.25514754E+01, 1.22521948E-02, -4.22382101E-06, 6.59184896E-10, -3.83818826E-14, -4.25349795E+03, -4.02864145E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='CH3CHCHCO', atoms='C:4 H:5 O:1', thermo=(NASA([200.00, 1000.00], [ 6.24331617E+00, 9.70875403E-03, 3.13675787E-05, -4.51741386E-08, 1.80108189E-11, 5.62906522E+03, 1.70466029E+00]), NASA([1000.00, 6000.00], [ 9.18017936E+00, 1.57953829E-02, -5.67758392E-06, 9.12744142E-10, -5.43932619E-14, 4.08859688E+03, -1.69925107E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='CH3CHCHCHO', atoms='C:4 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 4.53926205E+00, 1.18589315E-02, 4.70236194E-05, -6.91988732E-08, 2.82492887E-11, -1.44330048E+04, 6.10898503E+00]), NASA([1000.00, 6000.00], [ 9.52747356E+00, 1.86044436E-02, -6.67091878E-06, 1.07555931E-09, -6.43292845E-14, -1.68016775E+04, -2.45930087E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C3H7CHO', atoms='C:4 H:8 O:1', thermo=(NASA([200.00, 1000.00], [ 5.30068149E+00, 5.00213349E-03, 8.12219686E-05, -1.07815910E-07, 4.25781054E-11, -2.71198341E+04, 4.93592991E+00]), NASA([1000.00, 6000.00], [ 1.02351219E+01, 2.32201057E-02, -8.46144199E-06, 1.37589764E-09, -8.27046434E-14, -3.00345804E+04, -2.82583105E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, rot_relax=1.0)) species(name='IC3H7CHO', atoms='C:4 H:8 O:1', thermo=(NASA([300.00, 1391.00], [-2.73021382E-01, 4.89696307E-02, -3.12770049E-05, 1.00052945E-08, -1.27512074E-12, -2.76054737E+04, 2.83451139E+01]), NASA([1391.00, 5000.00], [ 1.37501656E+01, 1.83126722E-02, -6.28572629E-06, 9.78250756E-10, -5.68538653E-14, -3.26936771E+04, -4.77270548E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C2H5COCH3', atoms='C:4 H:8 O:1', thermo=(NASA([200.00, 1000.00], [ 6.61978185E+00, 8.51847835E-03, 5.10322077E-05, -6.58433042E-08, 2.49110484E-11, -3.15251691E+04, -1.09485469E+00]), NASA([1000.00, 6000.00], [ 9.29655016E+00, 2.29172746E-02, -8.22048591E-06, 1.32404838E-09, -7.91751980E-14, -3.34442311E+04, -2.04993263E+01])), transport=gas_transport(geom='nonlinear', diam=5.413, well_depth=454.0, rot_relax=1.0)) species(name='C2H3COCH3', atoms='C:4 H:6 O:1', thermo=(NASA([200.00, 1000.00], [ 2.98852451E+00, 2.04971182E-02, 3.56246580E-05, -6.38395109E-08, 2.75663362E-11, -1.57565701E+04, 1.36212503E+01]), NASA([1000.00, 6000.00], [ 1.12344400E+01, 1.66857869E-02, -5.99141532E-06, 9.66147739E-10, -5.78333791E-14, -1.89013763E+04, -3.34159921E+01])), transport=gas_transport(geom='nonlinear', diam=5.413, well_depth=454.0, rot_relax=1.0)) 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)) 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)) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction('H + O2 <=> O + OH', [1.039900e+14, 0.0, 15310.0]) # Reaction 2 reaction('H2 + O <=> H + OH', [3.649000e+12, 0.0, 7950.0], options='duplicate') # Reaction 3 reaction('H2 + O <=> H + OH', [7.602500e+14, 0.0, 19180.0], options='duplicate') # Reaction 4 reaction('H2 + OH <=> H + H2O', [2.157800e+08, 1.51, 3437.0]) # Reaction 5 reaction('2 OH <=> H2O + O', [3.350000e+04, 2.42, -1928.0]) # Reaction 6 three_body_reaction('H2 + M <=> 2 H + M', [3.876700e+19, -1.4, 104390.0], efficiencies='AR:0.0 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.0') # Reaction 7 reaction('H2 + AR <=> 2 H + AR', [5.840000e+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='AR:0.0 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.0') # 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('H + O + M <=> OH + M', [4.712400e+18, -1.0, 0.0], efficiencies='AR:0.75 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.75') # Reaction 13 three_body_reaction('H2O + M <=> H + OH + M', [5.903000e+27, -3.32, 120800.0], efficiencies='AR:1.0 C2H2:3.0 C2H4:3.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:7.0 CO:1.9 CO2:3.8 H2:3.0 H2O:0.0 HE:1.1 N2:2.0 O2:1.5') # Reaction 14 reaction('H2O + H2O <=> H + OH + H2O', [1.010000e+26, -2.44, 120200.0]) # Reaction 15 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[5.286300e+12, 0.44, 0.0], kf0=[7.241700e+20, -1.72, 525.0], efficiencies='AR:0.6867116639685282 C2H2:3.0 C2H4:3.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.9 CO2:2.98148670778874 H2:2.0 H2O:13.76974842661546 HE:0.8 N2:1.0 O2:0.78', falloff=Troe(A=0.5, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 16 reaction('H + HO2 <=> H2 + O2', [3.272900e+06, 2.09, -1455.0]) # Reaction 17 reaction('H + HO2 <=> 2 OH', [6.360000e+13, 0.0, 300.0]) # Reaction 18 reaction('H + HO2 <=> H2O + O', [1.613100e+12, 0.0, 0.0]) # Reaction 19 reaction('HO2 + O <=> O2 + OH', [1.720800e+13, 0.0, -445.0]) # Reaction 20 reaction('HO2 + OH <=> H2O + O2', [7.636800e+12, 0.0, -1093.0], options='duplicate') # Reaction 21 reaction('HO2 + OH <=> H2O + O2', [4.500000e+14, 0.0, 10930.0], options='duplicate') # Reaction 22 reaction('2 HO2 <=> H2O2 + O2', [1.940000e+11, 0.0, -1409.0], options='duplicate') # Reaction 23 reaction('2 HO2 <=> H2O2 + O2', [1.030000e+14, 0.0, 11040.0], options='duplicate') # Reaction 24 falloff_reaction('H2O2 (+ M) <=> 2 OH (+ M)', kf=[1.925200e+12, 0.9, 48750.0], kf0=[2.396800e+24, -2.3, 48750.0], efficiencies='AR:0.9859595379900199 C2H2:3.0 C2H4:3.0 C2H6:3.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:1.6 H2:3.7 H2O:7.5 H2O2:7.7 HE:0.65 N2:1.5 O2:1.2', falloff=Troe(A=0.58, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 25 reaction('H + H2O2 <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) # Reaction 26 reaction('H + H2O2 <=> H2 + HO2', [4.820000e+13, 0.0, 7950.0]) # Reaction 27 reaction('H2O2 + O <=> HO2 + OH', [9.630000e+06, 2.0, 3970.0]) # Reaction 28 reaction('H2O2 + OH <=> H2O + HO2', [1.761100e+12, 0.0, 318.0], options='duplicate') # Reaction 29 reaction('H2O2 + OH <=> H2O + HO2', [7.631000e+13, 0.0, 7270.0], options='duplicate') # Reaction 30 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.202900e+13, -0.31, 6943.0], kf0=[1.588800e+21, -2.1, 5500.0], efficiencies='AR:0.87 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0') # Reaction 31 reaction('CO + O2 <=> CO2 + O', [2.040600e+12, 0.0, 47700.0]) # Reaction 32 reaction('CO + OH <=> CO2 + H', [6.754700e+04, 2.05, -356.0], options='duplicate') # Reaction 33 reaction('CO + OH <=> CO2 + H', [5.214800e+12, -0.66, 332.0], options='duplicate') # Reaction 34 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17944.0]) # Reaction 35 three_body_reaction('HCO + M <=> CO + H + M', [5.378900e+17, -1.2, 17734.0], efficiencies='AR:0.9683651587783325 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2O:12.0 HE:1.0') # Reaction 36 reaction('H + HCO <=> CO + H2', [8.957800e+13, 0.0, 0.0]) # Reaction 37 reaction('HCO + O <=> CO + OH', [3.010000e+13, 0.0, 0.0]) # Reaction 38 reaction('HCO + O <=> CO2 + H', [3.010000e+13, 0.0, 0.0]) # Reaction 39 reaction('HCO + OH <=> CO + H2O', [1.080000e+14, 0.0, 0.0]) # Reaction 40 reaction('HCO + O2 <=> CO + HO2', [5.902400e+06, 1.9, -1370.0]) # Reaction 41 reaction('HCO + HO2 => CO2 + H + OH', [3.010000e+13, 0.0, 0.0]) # Reaction 42 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # Reaction 43 reaction('C + O2 <=> CO + O', [6.620000e+13, 0.0, 636.0]) # Reaction 44 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # Reaction 45 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # Reaction 46 reaction('CH + OH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) # Reaction 47 reaction('CH + H2 <=> CH2 + H', [1.242900e+14, 0.0, 3320.0]) # Reaction 48 falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', kf=[5.130000e+13, 0.15, 0.0], kf0=[2.430000e+22, -1.6, 0.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.514, T3=152.0, T1=22850.0, T2=10350.0)) # Reaction 49 reaction('CH + H2O <=> CH2O + H', [3.956300e+12, 0.0, -884.0]) # Reaction 50 reaction('CH + O2 <=> HCO + O', [1.840000e+08, 1.43, 1200.0]) # Reaction 51 reaction('CH + O2 <=> CO2 + H', [2.770000e+08, 1.43, 1200.0]) # Reaction 52 reaction('CH + O2 <=> CO + OH', [1.840000e+08, 1.43, 1200.0]) # Reaction 53 reaction('CH + O2 => CO + H + O', [2.770000e+08, 1.43, 1200.0]) # Reaction 54 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[1.020000e+15, -0.4, 0.0], kf0=[3.260000e+24, -2.5, 0.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=30.0, T1=90000.0, T2=90000.0)) # Reaction 55 reaction('CH + CO2 <=> CO + HCO', [6.380000e+07, 1.51, -715.0]) # Reaction 56 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.130000e+13, 0.32, 0.0], kf0=[1.390000e+34, -5.04, 7400.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.405, T3=258.0, T1=2811.0, T2=9908.0)) # Reaction 57 reaction('CH2 + O => CO + 2 H', [8.758700e+13, 0.0, 0.0]) # Reaction 58 reaction('CH2 + OH <=> CH2O + H', [3.301600e+13, 0.12, -162.0]) # Reaction 59 reaction('CH2 + OH <=> CH + H2O', [8.630000e+05, 2.02, 6776.0]) # Reaction 60 reaction('CH2 + HO2 <=> CH2O + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 61 reaction('CH2 + H2 <=> CH3 + H', [3.790800e+05, 2.3, 7351.0]) # Reaction 62 reaction('CH2 + O2 => CO + H + OH', [2.516000e+12, 0.0, 1000.0]) # Reaction 63 reaction('CH2 + O2 => CO2 + 2 H', [1.670700e+12, 0.0, 1000.0]) # Reaction 64 reaction('CH2 + O2 <=> CH2O + O', [1.570000e+12, 0.0, 1000.0]) # Reaction 65 reaction('CH2 + O2 <=> CO2 + H2', [1.830000e+12, 0.0, 1000.0]) # Reaction 66 reaction('CH2 + O2 <=> CO + H2O', [5.200000e+11, 0.0, 1000.0]) # Reaction 67 reaction('C + CH2 <=> C2H + H', [5.000000e+13, 0.0, 0.0]) # Reaction 68 reaction('CH + CH2 <=> C2H2 + H', [4.000000e+13, 0.0, 0.0]) # Reaction 69 reaction('2 CH2 => C2H2 + 2 H', [2.000000e+14, 0.0, 10989.0]) # Reaction 70 reaction('2 CH2 <=> H2 + H2CC', [1.600000e+15, 0.0, 11944.0]) # Reaction 71 reaction('CH2(S) + N2 <=> CH2 + N2', [1.200000e+13, 0.0, 471.0]) # Reaction 72 reaction('AR + CH2(S) <=> AR + CH2', [9.000000e+12, 0.0, 600.0]) # Reaction 73 reaction('CH2(S) + HE <=> CH2 + HE', [6.620000e+12, 0.0, 755.0]) # Reaction 74 reaction('CH2(S) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 75 reaction('CH2(S) + O => CO + 2 H', [3.000000e+13, 0.0, 0.0]) # Reaction 76 reaction('CH2(S) + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # Reaction 77 reaction('CH2(S) + H2 <=> CH3 + H', [6.800000e+13, 0.0, 0.0]) # Reaction 78 reaction('CH2(S) + O2 <=> CH2 + O2', [3.130000e+13, 0.0, 0.0]) # Reaction 79 falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', kf=[3.034500e+12, 0.05, -1897.0], kf0=[1.734000e+41, -7.19, 5777.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.992, T3=943.0, T1=47310.0, T2=47110.0)) # Reaction 80 reaction('CH2(S) + H2O <=> CH2 + H2O', [1.510000e+13, 0.0, -431.0]) # Reaction 81 pdep_arrhenius('CH2(S) + H2O <=> CH2O + H2', [(0.1, 'atm'), 3.360000e+22, -3.33, 3950.0], [(1.0, 'atm'), 4.800000e+23, -3.63, 5220.0], [(3.0, 'atm'), 6.850000e+23, -3.66, 5820.0], [(10.0, 'atm'), 1.530000e+24, -3.73, 6820.0], [(30.0, 'atm'), 8.750000e+23, -3.62, 7655.0], [(100.0, 'atm'), 1.270000e+22, -3.06, 7950.0]) # Reaction 82 reaction('CH2(S) + H2O2 <=> CH3O + OH', [1.290000e+14, -0.14, 0.0]) # Reaction 83 reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # Reaction 84 reaction('CH2(S) + CO2 <=> CH2 + CO2', [1.330000e+13, 0.0, 0.0]) # Reaction 85 reaction('CH2(S) + CO2 <=> CH2O + CO', [6.620000e+12, 0.0, 0.0]) # Reaction 86 falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', kf=[1.795100e+14, -0.03, -142.0], kf0=[4.043900e+34, -5.53, 6128.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.782, T3=271.0, T1=2755.0, T2=6570.0)) # Reaction 87 falloff_reaction('CH2O (+ M) <=> CO + H2 (+ M)', kf=[3.700000e+13, 0.0, 71980.0], kf0=[4.400000e+38, -6.1, 94000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # Reaction 88 reaction('CH2O + H <=> H2 + HCO', [5.396300e+12, 0.36, 4609.0]) # Reaction 89 reaction('CH2O + H => CO + H2 + H', [1.731600e+13, 0.58, 14395.0]) # Reaction 90 reaction('CH2O + O <=> HCO + OH', [7.298600e+15, -0.697, 5201.8]) # Reaction 91 reaction('CH2O + O => CO + H + OH', [2.710100e+21, -1.903, 22676.0]) # Reaction 92 reaction('CH2O + OH <=> H2O + HCO', [1.212600e+10, 0.975, 24.66]) # Reaction 93 reaction('CH2O + OH => CO + H + H2O', [4.055100e+11, 0.692, 9370.9]) # Reaction 94 reaction('CH2O + O2 <=> HCO + HO2', [3.149000e+05, 2.5, 36460.0]) # Reaction 95 reaction('CH2O + HO2 <=> H2O2 + HCO', [4.995700e+04, 2.5, 10210.0]) # Reaction 96 reaction('CH + CH2O <=> CH2CO + H', [9.640000e+13, 0.0, -517.0]) # Reaction 97 reaction('CH2 + CH2O <=> CH3 + HCO', [7.400000e-02, 4.21, 1120.0]) # Reaction 98 reaction('CH2(S) + CH2O <=> CH3 + HCO', [1.330000e+13, 0.0, -550.0]) # Reaction 99 reaction('C2H + CH2O <=> C2H2 + HCO', [5.400000e+03, 2.81, 5862.0]) # Reaction 100 reaction('C2H3 + CH2O <=> C2H4 + HCO', [5.400000e+03, 2.81, 5862.0]) # Reaction 101 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[2.123100e+14, 0.0, 0.0], kf0=[1.277900e+36, -5.57, 3818.0], efficiencies='AR:0.7411522103103376 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:5.56253976195153 HE:0.7', falloff=Troe(A=0.37, T3=3315.0, T1=61.0, T2=90000.0)) # Reaction 102 reaction('CH3 + O <=> CH2O + H', [5.762500e+13, 0.0, 0.0]) # Reaction 103 reaction('CH3 + O => CO + H + H2', [2.310000e+13, 0.0, 0.0]) # Reaction 104 falloff_reaction('CH3 + OH (+ M) <=> CH3OH (+ M)', kf=[6.210000e+13, -0.02, -33.0], kf0=[7.240000e+36, -6.0, 3226.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.185, T3=156.0, T1=1675.0, T2=4530.0)) # Reaction 105 reaction('CH3 + OH <=> CH2 + H2O', [4.290000e+04, 2.57, 3998.0]) # Reaction 106 pdep_arrhenius('CH3 + OH <=> CH2(S) + H2O', [(0.1, 'atm'), 5.199700e+16, -1.12, 1620.0], [(1.0, 'atm'), 8.691000e+16, -1.16, 2765.0], [(3.0, 'atm'), 1.062200e+16, -0.87, 3100.0], [(10.0, 'atm'), 1.485600e+14, -0.31, 3170.0], [(30.0, 'atm'), 4.100400e+11, 0.44, 2880.0], [(100.0, 'atm'), 7.287100e+10, 0.66, 3793.0]) # Reaction 107 pdep_arrhenius('CH3 + OH <=> CH2O + H2', [(0.1, 'atm'), 3.944100e+11, 0.14, -483.0], [(1.0, 'atm'), 1.439000e+13, -0.27, 1284.0], [(3.0, 'atm'), 8.975400e+13, -0.47, 2446.0], [(10.0, 'atm'), 1.630900e+14, -0.51, 3615.0], [(30.0, 'atm'), 1.066000e+13, -0.14, 4100.0], [(100.0, 'atm'), 1.961400e+10, 0.68, 3960.0]) # Reaction 108 reaction('CH3 + HO2 <=> CH4 + O2', [8.435600e+04, 2.23, -3022.0]) # Reaction 109 reaction('CH3 + HO2 <=> CH3O + OH', [7.619000e+12, 0.0, -590.0]) # Reaction 110 reaction('CH3 + O2 <=> CH3O + O', [8.258700e+12, 0.0, 28297.0]) # Reaction 111 reaction('CH3 + O2 <=> CH2O + OH', [1.171800e+02, 2.86, 9768.0]) # Reaction 112 reaction('C + CH3 <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 113 reaction('CH + CH3 <=> C2H3 + H', [3.716900e+13, 0.0, 0.0]) # Reaction 114 reaction('CH2 + CH3 <=> C2H4 + H', [1.127000e+14, 0.0, 0.0]) # Reaction 115 reaction('CH2(S) + CH3 <=> C2H4 + H', [1.400000e+13, 0.0, -497.0]) # Reaction 116 falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', kf=[2.040200e+16, -0.97, 620.0], kf0=[1.703400e+50, -9.67, 6220.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.532, T3=151.0, T1=1038.0, T2=4970.0)) # Reaction 117 pdep_arrhenius('2 CH3 <=> C2H5 + H', [(0.1, 'atm'), 9.369400e+12, 0.07, 11135.0], [(1.0, 'atm'), 3.145500e+12, 0.23, 12000.0], [(3.0, 'atm'), 1.753400e+11, 0.6, 12200.0], [(10.0, 'atm'), 7.134200e+08, 1.29, 12000.0], [(30.0, 'atm'), 7.281400e+05, 2.19, 11400.0], [(100.0, 'atm'), 1.338500e+02, 3.18, 10500.0]) # Reaction 118 reaction('CH3 + HCO <=> CH4 + CO', [2.620000e+13, 0.0, 0.0]) # Reaction 119 reaction('CH2O + CH3 <=> CH4 + HCO', [3.478000e+01, 3.36, 4310.0]) # Reaction 120 falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', kf=[1.130000e+10, 1.21, 24080.0], kf0=[6.020000e+16, -0.55, 18020.0], efficiencies='AR:0.85 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.67', falloff=Troe(A=0.341, T3=28.0, T1=1000.0, T2=2339.0)) # Reaction 121 falloff_reaction('CH3O + H (+ M) <=> CH3OH (+ M)', kf=[2.440000e+11, 0.76, 0.0], kf0=[6.700000e+40, -7.38, 9177.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.684, T3=37050.0, T1=41490.0, T2=3980.0)) # Reaction 122 reaction('CH3O + H <=> CH2OH + H', [1.290000e+07, 1.82, -703.0]) # Reaction 123 reaction('CH3O + H <=> CH2O + H2', [3.790000e+13, 0.0, 596.0]) # Reaction 124 reaction('CH3O + H <=> CH3 + OH', [3.880000e+14, -0.26, -26.0]) # Reaction 125 reaction('CH3O + H <=> CH2(S) + H2O', [1.970000e+11, 0.41, 243.0]) # Reaction 126 reaction('CH3O + O <=> CH2O + OH', [3.780000e+12, 0.0, 0.0]) # Reaction 127 reaction('CH3O + OH <=> CH2O + H2O', [1.810000e+13, 0.0, 0.0]) # Reaction 128 reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) # Reaction 129 reaction('CH3O + HO2 <=> CH3OH + O2', [3.010000e+11, 0.0, 0.0]) # Reaction 130 reaction('CH3O + O2 <=> CH2O + HO2', [6.320000e+10, 0.0, 2603.0]) # Reaction 131 reaction('CH3 + CH3O <=> CH2O + CH4', [2.400000e+13, 0.0, 0.0]) # Reaction 132 reaction('CH3O + CO <=> CH3 + CO2', [6.000000e+12, 0.0, 11000.0]) # Reaction 133 falloff_reaction('CH2OH (+ M) <=> CH2O + H (+ M)', kf=[7.486800e+10, 0.81, 39580.0], kf0=[3.057700e+13, 0.18, 17230.0], efficiencies='AR:0.85 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.67', falloff=Troe(A=0.001, T3=50.0, T1=600.0, T2=2780.0)) # Reaction 134 falloff_reaction('CH2OH + H (+ M) <=> CH3OH (+ M)', kf=[6.670000e+10, 0.96, 0.0], kf0=[1.340000e+41, -7.38, 9177.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.684, T3=37050.0, T1=41490.0, T2=3980.0)) # Reaction 135 reaction('CH2OH + H <=> CH2O + H2', [2.440000e+13, 0.0, 0.0]) # Reaction 136 reaction('CH2OH + H <=> CH3 + OH', [1.917600e+13, 0.2, -241.0]) # Reaction 137 reaction('CH2OH + H <=> CH2(S) + H2O', [1.280000e+11, 0.52, 215.0]) # Reaction 138 reaction('CH2OH + O <=> CH2O + OH', [9.030000e+13, 0.0, 0.0]) # Reaction 139 reaction('CH2OH + OH <=> CH2O + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 140 reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.210000e+13, 0.0, 0.0]) # Reaction 141 reaction('CH2OH + O2 <=> CH2O + HO2', [7.230000e+13, 0.0, 3736.0]) # Reaction 142 reaction('CH2OH + CH3 <=> CH2O + CH4', [2.400000e+13, 0.0, 0.0]) # Reaction 143 reaction('CH4 + H <=> CH3 + H2', [6.948500e+05, 2.5, 9588.0]) # Reaction 144 reaction('CH4 + O <=> CH3 + OH', [6.930000e+08, 1.56, 8485.0]) # Reaction 145 reaction('CH4 + OH <=> CH3 + H2O', [1.000000e+06, 2.18, 2446.0]) # Reaction 146 reaction('CH4 + HO2 <=> CH3 + H2O2', [3.968600e+04, 2.5, 21000.0]) # Reaction 147 reaction('CH + CH4 <=> C2H4 + H', [3.000000e+13, 0.0, -397.0]) # Reaction 148 reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) # Reaction 149 reaction('CH2(S) + CH4 <=> 2 CH3', [1.870000e+13, 0.0, -497.0]) # Reaction 150 reaction('C2H + CH4 <=> C2H2 + CH3', [1.300000e+13, 0.0, 600.0]) # Reaction 151 reaction('CH3OH + H <=> CH2OH + H2', [2.096500e+06, 2.35, 5912.0]) # Reaction 152 reaction('CH3OH + H <=> CH3O + H2', [5.130200e+06, 2.15, 11134.0]) # Reaction 153 reaction('CH3OH + O <=> CH2OH + OH', [2.470000e+13, 0.0, 5306.0]) # Reaction 154 reaction('CH3OH + O <=> CH3O + OH', [8.200000e+12, 0.0, 9040.0]) # Reaction 155 reaction('CH3OH + OH <=> CH2OH + H2O', [1.420000e+05, 2.37, -965.2]) # Reaction 156 reaction('CH3OH + OH <=> CH3O + H2O', [1.507600e+04, 2.7, 53.3]) # Reaction 157 reaction('CH3OH + O2 <=> CH2OH + HO2', [3.968100e+05, 2.27, 42760.0]) # Reaction 158 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [5.807400e-05, 5.16, 10160.0]) # Reaction 159 reaction('CH3OH + HO2 <=> CH3O + H2O2', [2.880000e-01, 4.03, 18170.0]) # Reaction 160 reaction('CH + CH3OH <=> CH2O + CH3', [9.040000e+18, -1.93, 0.0]) # Reaction 161 reaction('CH2 + CH3OH <=> CH2OH + CH3', [3.540000e-04, 4.19, 3600.0]) # Reaction 162 reaction('CH2 + CH3OH <=> CH3 + CH3O', [1.370000e-04, 4.26, 5630.0]) # Reaction 163 reaction('CH2(S) + CH3OH <=> CH3 + CH3O', [7.000000e+12, 0.0, -550.0]) # Reaction 164 reaction('CH2(S) + CH3OH <=> CH2OH + CH3', [2.000000e+13, 0.0, -550.0]) # Reaction 165 reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.320000e+02, 3.03, 8720.0]) # Reaction 166 reaction('CH3 + CH3OH <=> CH3O + CH4', [1.070000e+04, 2.27, 8710.0]) # Reaction 167 reaction('C2H + CH3OH <=> C2H2 + CH2OH', [6.000000e+12, 0.0, 0.0]) # Reaction 168 reaction('C2H + CH3OH <=> C2H2 + CH3O', [1.200000e+12, 0.0, 0.0]) # Reaction 169 reaction('C2H3 + CH3OH <=> C2H4 + CH2OH', [3.200000e+01, 3.2, 7175.0]) # Reaction 170 reaction('C2H3 + CH3OH <=> C2H4 + CH3O', [1.450000e+01, 3.1, 6940.0]) # Reaction 171 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[7.830000e+08, 1.2, 0.0], kf0=[5.800000e+25, -3.3, 0.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.487, T3=30.0, T1=2594.0, T2=6266.0)) # Reaction 172 reaction('2 CH3O2 => 2 CH3O + O2', [5.380000e+13, -0.89, 863.0]) # Reaction 173 reaction('2 CH3O2 => CH2O + CH3OH + O2', [1.110000e+11, -0.49, -1768.0]) # Reaction 174 falloff_reaction('CH3OOH (+ M) <=> CH3O + OH (+ M)', kf=[4.050000e+19, -1.15, 44260.0], kf0=[3.890000e+42, -7.5, 46760.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.838, T3=36560.0, T1=499.0, T2=9990.0)) # Reaction 175 reaction('CH3O2 + H <=> CH3O + OH', [9.640000e+13, 0.0, 0.0]) # Reaction 176 reaction('CH3O2 + O <=> CH3O + O2', [1.220000e+13, 0.0, -445.0]) # Reaction 177 reaction('CH3O2 + OH <=> CH3O + HO2', [5.110000e+15, -0.81, 0.0]) # Reaction 178 reaction('CH3O2 + O2 => CO + H2O + HO2', [4.670000e+02, 2.9, 41470.0]) # Reaction 179 reaction('CH3O2 + O2 => CH2O + OH + O2', [1.974700e+13, 0.0, 17420.0]) # Reaction 180 reaction('CH3O2 + HO2 <=> CH3OOH + O2', [2.280000e+11, 0.0, -1490.0]) # Reaction 181 reaction('CH3O2 + HO2 => CH2O + H2O + O2', [2.530000e+10, 0.0, -1490.0]) # Reaction 182 reaction('CH3O2 + CO <=> CH3O + CO2', [1.570000e+05, 2.18, 17940.0]) # Reaction 183 reaction('CH3 + CH3O2 <=> 2 CH3O', [4.725300e+12, 0.0, -1410.0]) # Reaction 184 reaction('CH3O2 + CH4 <=> CH3 + CH3OOH', [1.810000e+11, 0.0, 18480.0]) # Reaction 185 reaction('C2H3 + CH3O2 <=> C2H2 + CH3OOH', [3.010000e+11, 0.0, 0.0]) # Reaction 186 reaction('C2H3 + CH3O2 <=> CH2CHO + CH3O', [2.410000e+13, 0.0, 0.0]) # Reaction 187 reaction('C2H4 + CH3O2 <=> C2H4O + CH3O', [3.790000e+12, 0.0, 17865.0]) # Reaction 188 reaction('CH3OOH + H <=> CH3O2 + H2', [8.770000e+10, 0.0, 1860.0]) # Reaction 189 reaction('CH3OOH + H <=> CH3O + H2O', [7.250000e+10, 0.0, 1860.0]) # Reaction 190 reaction('CH3OOH + H => CH2O + H2 + OH', [8.430000e+09, 0.0, 1860.0]) # Reaction 191 reaction('CH3OOH + O <=> CH3O2 + OH', [2.000000e+12, 0.0, 4890.0]) # Reaction 192 reaction('CH3OOH + O => CH2O + 2 OH', [2.270000e+13, 0.0, 4890.0]) # Reaction 193 reaction('CH3OOH + O2 => CH2O + HO2 + OH', [3.580000e+05, 2.27, 42760.0]) # Reaction 194 reaction('CH3OOH + OH <=> CH3O2 + H2O', [1.070000e+12, 0.0, -437.0]) # Reaction 195 reaction('CH3OOH + OH => CH2O + H2O + OH', [7.230000e+11, 0.0, -258.0]) # Reaction 196 reaction('CH3OOH + HO2 <=> CH3O2 + H2O2', [4.110000e+04, 2.5, 10206.0]) # Reaction 197 reaction('CH3 + CH3OOH => CH2O + CH4 + OH', [3.320000e+02, 3.03, 8720.0]) # Reaction 198 reaction('C2H + O <=> CH + CO', [5.400000e+13, 0.0, 0.0]) # Reaction 199 reaction('C2H + O2 <=> CO + HCO', [1.630000e+14, -0.35, 0.0]) # Reaction 200 reaction('H + HCCO <=> CH2(S) + CO', [1.320000e+14, 0.0, 0.0]) # Reaction 201 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # Reaction 202 reaction('HCCO + O => 2 CO + H', [1.730000e+14, -0.11, 0.0]) # Reaction 203 reaction('HCCO + O <=> CH + CO2', [2.950000e+13, 0.0, 1113.0]) # Reaction 204 reaction('HCCO + O2 => CO + CO2 + H', [2.107400e+12, 0.0, 854.0]) # Reaction 205 reaction('HCCO + OH => CH2O + CO', [1.231600e+16, -0.59, 145.0]) # Reaction 206 reaction('HCCO + OH => CO + H + HCO', [5.697800e+13, 0.13, -215.0]) # Reaction 207 reaction('CH + HCCO <=> C2H2 + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 208 reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # Reaction 209 reaction('2 HCCO => C2H2 + 2 CO', [1.000000e+13, 0.0, 0.0]) # Reaction 210 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[1.005500e+15, -0.52, 50750.0], kf0=[3.079500e+15, -0.64, 49700.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 211 reaction('C2H + H2 <=> C2H2 + H', [1.943800e+06, 2.32, 882.0]) # Reaction 212 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[2.250000e+13, 0.32, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.646, T3=13.2, T1=1315.0, T2=5566.0)) # Reaction 213 reaction('C2H2 + O <=> H + HCCO', [9.650400e+08, 1.4, 2206.0]) # Reaction 214 reaction('C2H2 + O <=> CH2 + CO', [1.996100e+08, 1.4, 2206.0]) # Reaction 215 pdep_arrhenius('C2H2 + OH <=> CH2CO + H', [(0.025, 'atm'), 1.740500e+04, 2.28, -292.0], [(0.1, 'atm'), 3.458100e+05, 1.92, 598.0], [(1.0, 'atm'), 8.622200e+06, 1.55, 2106.0], [(10.0, 'atm'), 5.839800e+06, 1.65, 3400.0], [(100.0, 'atm'), 1.671800e+04, 2.45, 4477.0]) # Reaction 216 reaction('C2H2 + OH <=> C2H + H2O', [2.630000e+06, 2.14, 17060.0]) # Reaction 217 pdep_arrhenius('C2H2 + OH <=> CH3 + CO', [(0.025, 'atm'), 4.370000e+06, 1.4, 227.0], [(0.1, 'atm'), 7.650000e+07, 1.05, 1115.0], [(1.0, 'atm'), 1.280000e+09, 0.73, 2580.0], [(10.0, 'atm'), 4.310000e+08, 0.92, 3736.0], [(100.0, 'atm'), 8.250000e+05, 1.77, 4700.0]) # Reaction 218 reaction('C2H2 + HO2 <=> CH2CO + OH', [7.750000e+06, 1.6, 15300.0]) # Reaction 219 reaction('C2H2 + HO2 => H + HCCO + OH', [2.167200e+07, 1.6, 15300.0]) # Reaction 220 reaction('H + H2CC <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 221 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # Reaction 222 reaction('H2CC + O2 <=> 2 HCO', [6.072200e+12, 0.0, 0.0]) # Reaction 223 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.806300e+11, 0.5, 4510.0], kf0=[2.924600e+33, -5.11, 7095.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.591, T3=275.0, T1=1226.0, T2=5185.0)) # Reaction 224 reaction('CH2CO + H <=> H2 + HCCO', [4.200000e+07, 1.9, 11850.0]) # Reaction 225 reaction('CH2CO + H <=> CH3 + CO', [6.443700e+08, 1.45, 2780.0]) # Reaction 226 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 10300.0]) # Reaction 227 reaction('CH2CO + O <=> CH2 + CO2', [1.080000e+12, 0.0, 1351.0]) # Reaction 228 reaction('CH2CO + O <=> 2 HCO', [3.610000e+11, 0.0, 1351.0]) # Reaction 229 reaction('CH2CO + O <=> CH2O + CO', [3.263800e+11, 0.0, 1351.0]) # Reaction 230 reaction('CH2CO + OH <=> H2O + HCCO', [1.485400e+04, 2.74, 2220.0]) # Reaction 231 reaction('CH2CO + OH <=> CH3 + CO2', [6.256800e+11, 0.0, -1013.0]) # Reaction 232 reaction('CH2CO + OH <=> CH2OH + CO', [1.826100e+12, 0.0, -1013.0]) # Reaction 233 reaction('CH + CH2CO <=> C2H3 + CO', [1.450000e+14, 0.0, 0.0]) # Reaction 234 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[4.204700e+08, 1.64, 2096.0], kf0=[2.755100e+27, -3.38, 847.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.215, T3=10.7, T1=1043.0, T2=2341.0)) # Reaction 235 reaction('C2H3 + H <=> C2H2 + H2', [1.210000e+12, 0.0, 0.0]) # Reaction 236 reaction('C2H3 + H <=> H2 + H2CC', [6.937800e+13, 0.0, 0.0]) # Reaction 237 reaction('C2H3 + O <=> CH2CO + H', [3.301600e+13, 0.0, 0.0]) # Reaction 238 reaction('C2H3 + OH <=> C2H2 + H2O', [2.267200e+13, 0.0, 0.0]) # Reaction 239 reaction('C2H3 + OH <=> CH3 + HCO', [1.758500e+13, 0.0, 0.0]) # Reaction 240 reaction('C2H3 + OH <=> CH3CO + H', [1.140000e+12, 0.0, 1400.0]) # Reaction 241 reaction('C2H3 + OH <=> CH2CHO + H', [4.180000e+13, 0.0, 2870.0]) # Reaction 242 reaction('C2H3 + OH <=> CH4 + CO', [2.860000e+11, 0.0, 1120.0]) # Reaction 243 pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', [(0.1, 'atm'), 1.528300e+11, 0.32, 360.0], [(1.0, 'atm'), 1.114700e+12, 0.08, 1020.0], [(3.16, 'atm'), 2.535100e+12, -0.02, 1530.0], [(10.0, 'atm'), 9.708900e+12, -0.16, 2460.0], [(31.6, 'atm'), 7.731200e+12, -0.1, 3340.0], [(100.0, 'atm'), 2.984600e+11, 0.34, 3750.0]) # Reaction 244 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.1, 'atm'), 4.340000e+03, 2.3, 590.0], [(1.0, 'atm'), 5.600000e+04, 1.99, 1362.0], [(3.16, 'atm'), 9.410000e+04, 1.94, 1720.0], [(10.0, 'atm'), 1.130000e+06, 1.65, 2820.0], [(31.6, 'atm'), 5.000000e+06, 1.49, 3975.0], [(100.0, 'atm'), 1.570000e+06, 1.67, 4820.0]) # Reaction 245 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.1, 'atm'), 4.532500e+16, -1.55, 1000.0], [(1.0, 'atm'), 1.766400e+17, -1.71, 1391.0], [(3.16, 'atm'), 4.571300e+17, -1.82, 1890.0], [(10.0, 'atm'), 9.705600e+17, -1.89, 2745.0], [(31.6, 'atm'), 1.756700e+17, -1.64, 3360.0], [(100.0, 'atm'), 6.658000e+14, -0.92, 3300.0]) # Reaction 246 pdep_arrhenius('C2H3 + O2 => CH2O + CO + H', [(0.1, 'atm'), 8.705600e+16, -1.55, 1000.0], [(1.0, 'atm'), 3.394400e+17, -1.71, 1391.0], [(3.16, 'atm'), 8.785500e+17, -1.82, 1890.0], [(10.0, 'atm'), 1.868900e+18, -1.89, 2745.0], [(31.6, 'atm'), 3.370400e+17, -1.64, 3360.0], [(100.0, 'atm'), 1.277900e+15, -0.92, 3300.0]) # Reaction 247 pdep_arrhenius('C2H3 + O2 => CO + H2 + HCO', [(0.1, 'atm'), 6.560000e+12, -0.47, 45.0], [(1.0, 'atm'), 1.000000e+13, -0.51, 236.0], [(3.16, 'atm'), 6.320000e+13, -0.73, 965.0], [(10.0, 'atm'), 2.340000e+14, -0.88, 1916.0], [(31.6, 'atm'), 5.360000e+13, -0.65, 2600.0], [(100.0, 'atm'), 6.620000e+11, -0.07, 2840.0]) # Reaction 248 pdep_arrhenius('C2H3 + O2 => H + HCCO + OH', [(0.1, 'atm'), 1.160000e+10, 0.28, 805.0], [(1.0, 'atm'), 1.740000e+11, -0.05, 1691.0], [(3.16, 'atm'), 9.400000e+11, -0.24, 2454.0], [(10.0, 'atm'), 1.780000e+13, -0.58, 3875.0], [(31.6, 'atm'), 8.800000e+13, -0.74, 5400.0], [(100.0, 'atm'), 6.340000e+13, -0.65, 6870.0]) # Reaction 249 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.1, 'atm'), 3.900000e+09, 0.28, 805.0], [(1.0, 'atm'), 5.800000e+10, -0.05, 1691.0], [(3.16, 'atm'), 3.120000e+11, -0.24, 2454.0], [(10.0, 'atm'), 5.900000e+12, -0.58, 3875.0], [(31.6, 'atm'), 2.900000e+13, -0.74, 5400.0], [(100.0, 'atm'), 2.110000e+13, -0.65, 6870.0]) # Reaction 250 reaction('C2H3 + HO2 <=> CH2CHO + OH', [3.176200e+13, 0.0, 0.0]) # Reaction 251 reaction('C2H3 + CH3 <=> C2H2 + CH4', [1.011900e+13, 0.0, -765.0]) # Reaction 252 falloff_reaction('CH2CHO (+ M) <=> CH2CO + H (+ M)', kf=[9.320800e+14, -0.15, 45610.0], kf0=[1.590400e+29, -3.79, 43580.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.796, T3=100.0, T1=50000.0, T2=34200.0)) # Reaction 253 falloff_reaction('CH2CHO (+ M) <=> CH3 + CO (+ M)', kf=[3.613400e+12, 0.29, 40330.0], kf0=[2.885800e+27, -3.18, 33440.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.211, T3=199.0, T1=2032.0, T2=111700.0)) # Reaction 254 three_body_reaction('CH2CHO + H + M <=> CH3CHO + M', [4.880000e+14, -7.12, 0.0]) # Reaction 255 reaction('CH2CHO + H <=> CH3 + HCO', [6.128300e+14, 0.0, 716.0]) # Reaction 256 reaction('CH2CHO + H <=> CH2CO + H2', [1.180400e+13, 0.0, 0.0]) # Reaction 257 reaction('CH2CHO + H <=> CH3CO + H', [1.930000e+13, 0.0, 2300.0]) # Reaction 258 reaction('CH2CHO + H <=> CH4 + CO', [6.600000e+12, 0.0, 2160.0]) # Reaction 259 reaction('CH2CHO + O => CH2 + CO2 + H', [1.492900e+14, 0.0, 0.0]) # Reaction 260 reaction('CH2CHO + OH <=> CH2CO + H2O', [1.200000e+13, 0.0, 0.0]) # Reaction 261 reaction('CH2CHO + OH <=> CH2OH + HCO', [3.010000e+13, 0.0, 0.0]) # Reaction 262 reaction('CH2CHO + O2 => CH2O + CO + OH', [2.572800e+10, 0.0, 0.0]) # Reaction 263 reaction('CH2CHO + HO2 => CH3 + CO2 + OH', [2.820500e+13, 0.0, 0.0]) # Reaction 264 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[1.070000e+12, 0.63, 16900.0], kf0=[5.650000e+18, -0.97, 14580.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.36, T3=122.0, T1=50000.0, T2=16940.0)) # Reaction 265 three_body_reaction('CH3CO + H + M <=> CH3CHO + M', [3.490000e+14, -9.17, 0.0]) # Reaction 266 reaction('CH3CO + H <=> CH3 + HCO', [4.540000e+14, 0.0, 1960.0]) # Reaction 267 reaction('CH3CO + H <=> CH4 + CO', [4.930000e+12, 0.0, 3740.0]) # Reaction 268 reaction('CH3CO + O <=> CH2CO + OH', [5.270000e+13, 0.0, 0.0]) # Reaction 269 reaction('CH3CO + O <=> CH3 + CO2', [1.580000e+14, 0.0, 0.0]) # Reaction 270 reaction('CH3CO + OH <=> CH2CO + H2O', [1.200000e+13, 0.0, 0.0]) # Reaction 271 reaction('CH3CO + OH => CH3 + CO + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 272 reaction('CH3CO + HO2 => CH3 + CO2 + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 273 reaction('CH3CO + O2 <=> CH2CO + HO2', [2.300000e+10, 0.0, 0.0]) # Reaction 274 reaction('CH3 + CH3CO <=> CH2CO + CH4', [6.080000e+12, 0.0, 0.0]) # Reaction 275 falloff_reaction('C2H2 + OH (+ M) <=> C2H2OH (+ M)', kf=[1.070000e+08, 1.57, 250.0], kf0=[7.200000e+33, -5.39, 3927.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.7, T3=11.6, T1=514.0, T2=2165.0)) # Reaction 276 reaction('C2H2OH + H <=> CH2CO + H2', [6.000000e+11, 0.0, 0.0]) # Reaction 277 reaction('C2H2OH + H <=> CH2CHO + H', [2.960000e+14, 0.0, 2920.0]) # Reaction 278 reaction('C2H2OH + H <=> CH3CO + H', [8.070000e+12, 0.0, 1450.0]) # Reaction 279 reaction('C2H2OH + H <=> CH3 + HCO', [1.160000e+14, 0.0, 0.0]) # Reaction 280 reaction('C2H2OH + H <=> CH4 + CO', [2.030000e+12, 0.0, 1170.0]) # Reaction 281 reaction('C2H2OH + O => CH2O + CO + H', [3.000000e+13, 0.0, 0.0]) # Reaction 282 reaction('C2H2OH + OH <=> CH2CO + H2O', [1.050000e+13, 0.0, 0.0]) # Reaction 283 reaction('C2H2OH + O2 => CO + H2O + HCO', [1.770100e+12, 0.0, 0.0]) # Reaction 284 reaction('C2H2OH + O2 => CH2O + HCO + O', [8.010800e+11, 0.0, 0.0]) # Reaction 285 reaction('C2H2OH + HO2 => CH2O + CO + H + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 286 reaction('C2H2OH + CH3 <=> CH2CO + CH4', [4.500000e+12, 0.0, -765.0]) # Reaction 287 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[3.880000e+13, 0.2, 0.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # Reaction 288 falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', kf=[2.510100e+15, 0.0, 86230.0], kf0=[1.118400e+17, 0.0, 75080.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.25, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 289 reaction('C2H4 + H <=> C2H3 + H2', [2.435900e+02, 3.62, 11270.0]) # Reaction 290 reaction('C2H4 + O <=> CH3 + HCO', [6.543900e+17, -1.717, 2891.6]) # Reaction 291 reaction('C2H4 + O <=> CH3CO + H', [8.655000e+12, -0.484, 1956.8]) # Reaction 292 reaction('C2H4 + O <=> CH2CHO + H', [9.288600e+09, 0.948, 1723.5]) # Reaction 293 reaction('C2H4 + O <=> CH2 + CH2O', [5.768000e+06, 1.991, 2857.9]) # Reaction 294 reaction('C2H4 + O <=> CH2CO + H2', [1.123000e+17, -1.831, 3177.6]) # Reaction 295 reaction('C2H4 + OH <=> C2H3 + H2O', [1.939400e+04, 2.75, 2216.0]) # Reaction 296 pdep_arrhenius('C2H4 + OH <=> CH2O + CH3', [(0.1, 'atm'), 5.550000e+02, 2.36, -181.0], [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.0], [(10.0, 'atm'), 2.370000e+09, 0.56, 6007.0], [(100.0, 'atm'), 2.760000e+13, -0.5, 11456.0]) # Reaction 297 pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', [(0.1, 'atm'), 4.000000e-01, 3.54, 1882.0], [(1.0, 'atm'), 2.380000e-02, 3.91, 1723.0], [(10.0, 'atm'), 8.250000e+08, 1.01, 10510.0], [(100.0, 'atm'), 6.800000e+09, 0.81, 13870.0]) # Reaction 298 pdep_arrhenius('C2H4 + OH <=> C2H3OH + H', [(0.1, 'atm'), 1.520000e+04, 2.56, 4240.0], [(1.0, 'atm'), 3.190000e+05, 2.19, 5256.0], [(10.0, 'atm'), 1.940000e+08, 1.43, 7830.0], [(100.0, 'atm'), 8.550000e+10, 0.75, 11490.0]) # Reaction 299 reaction('C2H4 + O2 <=> C2H3 + HO2', [7.535300e+13, 0.0, 60010.0]) # Reaction 300 reaction('C2H4 + HO2 <=> C2H4O + OH', [4.257000e+12, 0.0, 17865.0]) # Reaction 301 reaction('C2H4 + CH3 <=> C2H3 + CH4', [6.997000e+07, 1.56, 16630.0]) # Reaction 302 falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', kf=[5.440000e+21, -1.74, 86360.0], kf0=[2.290000e+58, -11.3, 95920.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=SRI(A=0.138, B=-670.0, C=0.001)) # Reaction 303 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.125300e+22, -1.74, 86360.0], kf0=[8.920500e+58, -11.3, 95920.0], efficiencies='C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=SRI(A=0.138, B=-670.0, C=0.001)) # Reaction 304 reaction('CH3CHO + H <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) # Reaction 305 reaction('CH3CHO + H <=> CH3CO + H2', [2.050000e+09, 1.16, 2405.0]) # Reaction 306 reaction('CH3CHO + O <=> CH2CHO + OH', [2.920000e+12, 0.0, 1808.0]) # Reaction 307 reaction('CH3CHO + O <=> CH3CO + OH', [2.920000e+12, 0.0, 1808.0]) # Reaction 308 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.690000e+08, 1.35, -1574.0]) # Reaction 309 reaction('CH3CHO + O2 <=> CH3CO + HO2', [1.200000e+05, 2.5, 37560.0]) # Reaction 310 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [4.100000e+04, 2.5, 10200.0]) # Reaction 311 reaction('CH3 + CH3CHO <=> CH3CO + CH4', [2.720000e+06, 1.77, 5920.0]) # Reaction 312 reaction('C2H3OH <=> CH3CHO', [4.420000e+42, -9.09, 67076.0]) # Reaction 313 three_body_reaction('CH2CHO + H + M <=> C2H3OH + M', [3.480000e+15, -4.88, 0.0]) # Reaction 314 three_body_reaction('CH3CO + H + M <=> C2H3OH + M', [9.810000e+13, -7.84, 0.0]) # Reaction 315 falloff_reaction('CH3 + HCO (+ M) <=> C2H3OH (+ M)', kf=[7.450000e+11, 0.0, -422.0], kf0=[3.470000e+24, -3.23, -9240.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.5, T3=1.0, T1=90000.0, T2=90000.0)) # Reaction 316 reaction('C2H3OH + H <=> CH2CHO + H2', [1.170000e-02, 4.28, 3279.0]) # Reaction 317 reaction('C2H3OH + H <=> C2H2OH + H2', [3.710000e+07, 2.02, 14308.0]) # Reaction 318 reaction('C2H3OH + O <=> CH2CHO + OH', [1.880000e+06, 1.9, -860.0]) # Reaction 319 reaction('C2H3OH + OH <=> CH2CHO + H2O', [3.330000e+09, 1.1, 540.5]) # Reaction 320 reaction('C2H3OH + O2 <=> CH2CHO + HO2', [5.310000e+11, 0.21, 39830.0]) # Reaction 321 reaction('C2H3OH + HO2 <=> CH2CHO + H2O2', [9.000000e+03, 2.5, 10500.0]) # Reaction 322 reaction('C2H3OH + HO2 <=> CH3CHO + HO2', [4.280000e+07, 0.79, 7105.0]) # Reaction 323 reaction('C2H3OH + HO2 => CH2OH + HCO + OH', [7.350000e+03, 2.5, 10992.0]) # Reaction 324 reaction('C2H3OH + CH3 <=> CH2CHO + CH4', [2.030000e-08, 5.9, 1052.0]) # Reaction 325 reaction('C2H3OH + CH3O2 <=> CH2CHO + CH3OOH', [3.400000e+03, 2.5, 8922.0]) # Reaction 326 reaction('C2H4O <=> CH3 + HCO', [1.997600e+13, 0.4, 61880.0]) # Reaction 327 reaction('C2H4O <=> CH3CHO', [3.180000e+12, -0.76, 46420.0]) # Reaction 328 reaction('C2H4O <=> CH3CO + H', [2.430000e+13, 0.25, 65310.0]) # Reaction 329 reaction('C2H4O <=> CH4 + CO', [1.070000e+13, 0.11, 63780.0]) # Reaction 330 reaction('C2H4O + H <=> CH2CHO + H2', [4.260000e+13, 0.0, 9200.0]) # Reaction 331 reaction('C2H4O + O <=> CH2CHO + OH', [1.890000e+12, 0.0, 5250.0]) # Reaction 332 reaction('C2H4O + O2 <=> CH2CHO + HO2', [4.900000e+05, 2.5, 52260.0]) # Reaction 333 reaction('C2H4O + OH <=> CH2CHO + H2O', [6.620000e+12, 0.0, 2900.0]) # Reaction 334 reaction('C2H4O + HO2 <=> CH2CHO + H2O2', [8.200000e+04, 2.5, 20350.0]) # Reaction 335 reaction('C2H4O + CH3 <=> CH2CHO + CH4', [1.070000e+12, 0.0, 11820.0]) # Reaction 336 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[9.055700e+08, 1.46, 1355.0], kf0=[1.916900e+39, -6.64, 5769.0], efficiencies='AR:0.5670256032158684 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.594, T3=2722.0, T1=165.8, T2=7396.0)) # Reaction 337 reaction('C2H5 + H <=> C2H4 + H2', [1.810000e+12, 0.0, 0.0]) # Reaction 338 reaction('C2H5 + O <=> CH2O + CH3', [5.064700e+13, 0.0, 0.0]) # Reaction 339 reaction('C2H5 + O <=> CH3CHO + H', [6.834700e+13, 0.0, 0.0]) # Reaction 340 reaction('C2H5 + O <=> C2H4 + OH', [3.193600e+13, 0.0, 0.0]) # Reaction 341 reaction('C2H5 + OH <=> C2H4 + H2O', [1.605000e+13, 0.0, 0.0]) # Reaction 342 reaction('C2H5 + OH <=> CH2OH + CH3', [1.697700e+15, -0.61, -76.0]) # Reaction 343 reaction('C2H5 + O2 <=> C2H4 + HO2', [1.535900e+07, 1.09, -1975.0]) # Reaction 344 reaction('C2H5 + HO2 <=> C2H4 + H2O2', [3.010000e+11, 0.0, 0.0]) # Reaction 345 reaction('C2H5 + HO2 => CH2O + CH3 + OH', [3.100000e+13, 0.0, 0.0]) # Reaction 346 reaction('C2H5 + CH3 <=> C2H4 + CH4', [9.000000e+11, 0.0, 0.0]) # Reaction 347 reaction('C2H5 + CH2O <=> C2H6 + HCO', [5.500000e+03, 2.81, 5860.0]) # Reaction 348 reaction('C2H5 + CH3OH <=> C2H6 + CH2OH', [3.200000e+01, 3.2, 7175.0]) # Reaction 349 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.549900e+17, -0.99, 1580.0], kf0=[2.119800e+41, -7.08, 6685.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.842, T3=125.0, T1=2219.0, T2=6882.0)) # Reaction 350 reaction('C2H6 + H <=> C2H5 + H2', [1.244100e+08, 1.9, 7530.0]) # Reaction 351 reaction('C2H6 + O <=> C2H5 + OH', [1.589700e+05, 2.8, 5803.0]) # Reaction 352 reaction('C2H6 + O2 <=> C2H5 + HO2', [7.290000e+05, 2.5, 49160.0]) # Reaction 353 reaction('C2H6 + OH <=> C2H5 + H2O', [9.150000e+06, 2.0, 994.0]) # Reaction 354 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.130500e+05, 2.5, 16850.0]) # Reaction 355 reaction('C2H6 + CH <=> C2H4 + CH3', [1.080000e+14, 0.0, -262.0]) # Reaction 356 reaction('C2H6 + CH2(S) <=> C2H5 + CH3', [3.300000e+13, 0.0, -660.0]) # Reaction 357 reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.122600e-01, 4.0, 8287.0]) # Reaction 358 pdep_arrhenius('CH3CHOH <=> CH3CHO + H', [(0.001, 'atm'), 1.027300e+14, -1.61, 28844.0], [(1.0, 'atm'), 9.561900e+27, -5.19, 35577.0], [(100.0, 'atm'), 6.271400e+27, -4.67, 37685.0]) # Reaction 359 pdep_arrhenius('CH3CHOH <=> C2H3OH + H', [(0.001, 'atm'), 5.090500e+21, -3.23, 36572.0], [(1.0, 'atm'), 2.293000e+28, -5.08, 39380.0], [(100.0, 'atm'), 1.398700e+30, -5.17, 41916.0]) # Reaction 360 pdep_arrhenius('CH3CHOH <=> CH2O + CH3', [(0.001, 'atm'), 5.920000e+11, -1.04, 28740.0], [(1.0, 'atm'), 1.140000e+22, -3.59, 34663.0], [(100.0, 'atm'), 4.360000e+23, -3.55, 38560.0]) # Reaction 361 reaction('CH3CHOH + H <=> CH3CHO + H2', [4.319500e+13, 0.0, 0.0]) # Reaction 362 reaction('CH3CHOH + H <=> CH2OH + CH3', [9.000000e+12, 0.0, 0.0]) # Reaction 363 reaction('CH3CHOH + O <=> CH3CHO + OH', [1.900000e+14, 0.0, 0.0]) # Reaction 364 reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [5.655300e+17, -1.64, 839.0]) # Reaction 365 reaction('CH3CHOH + OH <=> CH3CHO + H2O', [2.269900e+13, 0.0, 0.0]) # Reaction 366 reaction('CH3CHOH + HO2 <=> CH3CHO + H2O2', [1.200000e+13, 0.0, 0.0]) # Reaction 367 reaction('CH3 + CH3CHOH <=> CH3CHO + CH4', [2.041900e+13, 0.0, 0.0]) # Reaction 368 pdep_arrhenius('C2H4 + OH <=> C2H4OH', [(0.1, 'atm'), 1.390000e+35, -7.72, 4822.0], [(1.0, 'atm'), 4.500000e+35, -7.54, 6380.0], [(10.0, 'atm'), 6.900000e+31, -6.1, 6293.0], [(100.0, 'atm'), 1.240000e+24, -3.57, 4150.0]) # Reaction 369 reaction('C2H4OH + H <=> C2H3OH + H2', [4.734000e+13, 0.0, 0.0]) # Reaction 370 reaction('C2H4OH + H <=> CH2OH + CH3', [9.000000e+12, 0.0, 0.0]) # Reaction 371 reaction('C2H4OH + O <=> C2H3OH + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 372 reaction('C2H4OH + O <=> CH2O + CH2OH', [4.420000e+13, 0.0, 0.0]) # Reaction 373 reaction('C2H4OH + O2 <=> C2H3OH + HO2', [1.681400e+12, 0.0, 0.0]) # Reaction 374 reaction('C2H4OH + OH <=> C2H3OH + H2O', [1.000000e+13, 0.0, 0.0]) # Reaction 375 reaction('C2H4OH + HO2 <=> C2H3OH + H2O2', [2.000000e+11, 0.0, 0.0]) # Reaction 376 reaction('C2H4OH + HO2 => CH2O + CH2OH + OH', [3.010000e+13, 0.0, 0.0]) # Reaction 377 reaction('C2H4OH + CH3 <=> C2H3OH + CH4', [6.000000e+11, 0.0, 0.0]) # Reaction 378 falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)', kf=[4.251900e+20, -2.06, 69470.0], kf0=[3.100300e+64, -13.22, 83680.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=-2.148, T3=5845.0, T1=30300.0, T2=6583.0)) # Reaction 379 falloff_reaction('C2H5 + OH (+ M) <=> C2H5OH (+ M)', kf=[1.600000e+15, -0.61, -76.0], kf0=[5.300000e+59, -12.72, 15240.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 380 falloff_reaction('CH2OH + CH3 (+ M) <=> C2H5OH (+ M)', kf=[2.119800e+14, -0.19, 45.5], kf0=[8.136600e+60, -12.8, 17140.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 381 reaction('C2H5OH + H <=> CH3CHOH + H2', [8.207000e+04, 2.68, 2915.0]) # Reaction 382 reaction('C2H5OH + H <=> C2H4OH + H2', [5.310000e+04, 2.81, 7496.0]) # Reaction 383 reaction('C2H5OH + H => CH2O + CH3 + H2', [9.450000e+02, 3.14, 8702.0]) # Reaction 384 reaction('C2H5OH + O <=> CH3CHOH + OH', [1.450000e+05, 2.47, 876.0]) # Reaction 385 reaction('C2H5OH + O <=> C2H4OH + OH', [9.700000e+02, 3.23, 4660.0]) # Reaction 386 reaction('C2H5OH + O => CH2O + CH3 + OH', [1.460000e-03, 4.73, 1727.0]) # Reaction 387 reaction('C2H5OH + O2 <=> CH3CHOH + HO2', [2.400000e+05, 2.5, 42900.0]) # Reaction 388 reaction('C2H5OH + O2 <=> C2H4OH + HO2', [3.600000e+05, 2.5, 49500.0]) # Reaction 389 reaction('C2H5OH + OH <=> CH3CHOH + H2O', [6.370000e+10, 0.49, -109.0]) # Reaction 390 reaction('C2H5OH + OH <=> C2H4OH + H2O', [1.380000e+11, 0.39, 434.0]) # Reaction 391 reaction('C2H5OH + OH => CH2O + CH3 + H2O', [1.930000e+10, 0.69, 1525.0]) # Reaction 392 reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.131400e+03, 2.55, 10750.0]) # Reaction 393 reaction('C2H5OH + HO2 <=> C2H4OH + H2O2', [1.230000e+04, 2.55, 15750.0]) # Reaction 394 reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [1.990000e+01, 3.37, 7630.0]) # Reaction 395 reaction('C2H5OH + CH3 <=> C2H4OH + CH4', [3.300000e+02, 3.3, 12290.0]) # Reaction 396 reaction('C2H5OH + CH3 => CH2O + CH4 + CH3', [2.040000e+00, 3.57, 7720.0]) # Reaction 397 falloff_reaction('C2H5 + O2 (+ M) <=> C2H5O2 (+ M)', kf=[2.020000e+10, 0.98, -64.0], kf0=[8.490000e+29, -4.29, 220.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.897, T3=0.0, T1=601.0, T2=100000.0)) # Reaction 398 falloff_reaction('C2H5O2 (+ M) <=> C2H4 + HO2 (+ M)', kf=[7.140000e+04, 2.32, 27960.0], kf0=[8.310000e+21, -0.65, 22890.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=0.0, T1=106.0, T2=100000.0)) # Reaction 399 reaction('C2H5O2 + H => CH2O + CH3 + OH', [9.640000e+13, 0.0, 0.0]) # Reaction 400 reaction('C2H5O2 + O => CH2O + CH3 + O2', [1.220000e+13, 0.0, -445.0]) # Reaction 401 reaction('C2H5O2 + OH => CH2O + CH3 + HO2', [1.690000e+14, 0.0, 0.0]) # Reaction 402 reaction('C2H5O2 + O2 => CH2CHO + HO2 + OH', [2.400000e+05, 2.5, 24500.0]) # Reaction 403 reaction('C2H5O2 + HO2 <=> C2H5OOH + O2', [4.500000e+11, 0.0, -1391.0]) # Reaction 404 reaction('C2H5O2 + CO => CH2O + CH3 + CO2', [1.570000e+05, 2.18, 17940.0]) # Reaction 405 reaction('C2H5O2 + CH3 => CH2O + CH3O + CH3', [5.060000e+12, 0.0, -1411.0]) # Reaction 406 reaction('C2H5O2 + CH4 <=> C2H5OOH + CH3', [4.700000e+04, 2.5, 21000.0]) # Reaction 407 reaction('2 C2H5O2 => 2 CH2O + 2 CH3 + O2', [2.850000e+11, -0.27, 408.0]) # Reaction 408 reaction('C2H5O2 + CH3O2 => CH2O + CH3 + CH3O + O2', [1.000000e+11, 0.0, 0.0]) # Reaction 409 falloff_reaction('C2H5OOH (+ M) => CH2O + CH3 + OH (+ M)', kf=[3.410000e+16, 0.0, 43720.0], kf0=[2.420000e+17, 0.0, 31060.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 410 reaction('C2H5OOH + H => CH3CHO + H2 + OH', [6.480000e+10, 0.0, 1860.0]) # Reaction 411 reaction('C2H5OOH + H <=> C2H5O2 + H2', [4.320000e+10, 0.0, 1860.0]) # Reaction 412 reaction('C2H5OOH + H => CH2O + CH3 + H2O', [1.200000e+10, 0.0, 1860.0]) # Reaction 413 reaction('C2H5OOH + O => CH3CHO + 2 OH', [1.610000e+13, 0.0, 4750.0]) # Reaction 414 reaction('C2H5OOH + O <=> C2H5O2 + OH', [8.650000e+12, 0.0, 4750.0]) # Reaction 415 reaction('C2H5OOH + OH => CH3CHO + H2O + OH', [7.230000e+11, 0.0, -258.0]) # Reaction 416 reaction('C2H5OOH + OH <=> C2H5O2 + H2O', [1.080000e+12, 0.0, -437.0]) # Reaction 417 reaction('C2H5OOH + HO2 <=> C2H5O2 + H2O2', [4.110000e+04, 2.5, 10206.0]) # Reaction 418 reaction('C2H + CH3 <=> C3H3 + H', [2.400000e+13, 0.0, 0.0]) # Reaction 419 reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) # Reaction 420 reaction('C2H2 + CH2(S) <=> C3H3 + H', [1.840000e+14, -0.39, 0.0]) # Reaction 421 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+10, 0.0, 0.0]) # Reaction 422 reaction('C3H3 + O <=> C2H + CH2O', [1.390000e+14, 0.0, 0.0]) # Reaction 423 reaction('C3H3 + O2 <=> CH2CO + HCO', [1.763900e+05, 1.7, 1500.0]) # Reaction 424 reaction('C3H3 + OH <=> C2H3 + HCO', [8.634900e+13, 0.0, 0.0]) # Reaction 425 reaction('C3H3 + OH <=> C2H4 + CO', [2.515000e+13, 0.0, 0.0]) # Reaction 426 reaction('C3H3 + HO2 => C2H3 + CO + OH', [6.827800e+13, 0.0, 2734.0]) # Reaction 427 reaction('C3H3 + HO2 <=> O2 + PC3H4', [2.846700e+12, 0.0, 0.0]) # Reaction 428 reaction('C3H3 + HO2 <=> AC3H4 + O2', [1.459100e+12, 0.0, 0.0]) # Reaction 429 reaction('C3H3 + HCO <=> AC3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 430 reaction('C3H3 + HCO <=> CO + PC3H4', [2.500000e+13, 0.0, 0.0]) # Reaction 431 reaction('C2H + C2H5 <=> C3H3 + CH3', [1.810000e+13, 0.0, 0.0]) # Reaction 432 pdep_arrhenius('2 C2H3 <=> C3H3 + CH3', [(0.066, 'atm'), 8.460000e+30, -5.35, 6330.0], [(1.0, 'atm'), 9.410000e+26, -4.14, 6640.0], [(10.0, 'atm'), 5.920000e+19, -1.98, 6260.0], [(50.0, 'atm'), 6.030000e+12, 0.1, 5640.0]) # Reaction 433 pdep_arrhenius('C3H3 + H <=> AC3H4', [(0.039, 'atm'), 3.340700e+36, -7.41, 6337.0], [(1.0, 'atm'), 3.114000e+29, -5.0, 4711.0], [(10.0, 'atm'), 8.524100e+23, -3.2, 3255.0], [(100.0, 'atm'), 3.311100e+20, -2.05, 2405.0]) # Reaction 434 pdep_arrhenius('C2H2 + CH3 <=> AC3H4 + H', [(0.1, 'atm'), 2.400000e+09, 0.91, 20700.0], [(1.0, 'atm'), 5.140000e+09, 0.86, 22153.0], [(10.0, 'atm'), 5.100000e+11, 0.35, 25000.0], [(100.0, 'atm'), 7.300000e+12, 0.11, 28500.0]) # Reaction 435 reaction('C2H4 + CH <=> AC3H4 + H', [3.722200e+13, 0.0, 0.0]) # Reaction 436 reaction('AC3H4 + H <=> C3H3 + H2', [5.841400e+03, 3.1, 5522.0]) # Reaction 437 reaction('AC3H4 + O <=> C2H4 + CO', [1.400000e+13, 0.0, 1848.0]) # Reaction 438 reaction('AC3H4 + O <=> C2H2 + CH2O', [1.700000e+12, 0.0, 1848.0]) # Reaction 439 reaction('AC3H4 + O <=> C2H3 + HCO', [1.200000e+12, 0.0, 1848.0]) # Reaction 440 reaction('AC3H4 + OH <=> CH2CO + CH3', [3.120000e+12, 0.0, -397.0]) # Reaction 441 reaction('AC3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) # Reaction 442 reaction('AC3H4 + HO2 => C2H4 + CO + OH', [7.600000e+12, 0.0, 18000.0]) # Reaction 443 reaction('AC3H4 + HO2 <=> C3H3 + H2O2', [2.700000e+04, 2.5, 12340.0]) # Reaction 444 reaction('AC3H4 + CH3 <=> C3H3 + CH4', [1.501000e+03, 2.97, 7922.0]) # Reaction 445 reaction('AC3H4 + C2H <=> C2H2 + C3H3', [4.800000e+06, 2.0, -440.0]) # Reaction 446 reaction('AC3H4 + C2H3 <=> C2H4 + C3H3', [4.800000e+06, 2.18, 3100.0]) # Reaction 447 reaction('AC3H4 + C3H5 <=> C3H3 + C3H6', [2.580000e+03, 3.06, 26383.0]) # Reaction 448 pdep_arrhenius('AC3H4 <=> PC3H4', [(0.039, 'atm'), 6.917000e+53, -12.18, 84276.0], [(1.0, 'atm'), 8.901500e+39, -7.8, 78446.0], [(10.0, 'atm'), 5.494600e+48, -10.0, 88685.0], [(100.0, 'atm'), 1.066800e+41, -7.57, 85720.0]) # Reaction 449 pdep_arrhenius('C3H3 + H <=> PC3H4', [(0.039, 'atm'), 3.733100e+36, -7.36, 6039.0], [(1.0, 'atm'), 8.165600e+29, -5.06, 4861.0], [(10.0, 'atm'), 1.100400e+24, -3.15, 3261.0], [(100.0, 'atm'), 1.336900e+18, -1.25, 1492.0]) # Reaction 450 reaction('C2H4 + CH <=> H + PC3H4', [3.795000e+13, 0.0, 0.0]) # Reaction 451 pdep_arrhenius('H + PC3H4 <=> AC3H4 + H', [(0.1, 'atm'), 2.505400e+15, -0.26, 7600.0], [(1.0, 'atm'), 6.829900e+17, -0.91, 10079.0], [(2.0, 'atm'), 1.633900e+18, -1.0, 10756.0], [(5.0, 'atm'), 2.102300e+18, -1.01, 11523.0], [(10.0, 'atm'), 3.376800e+22, -2.18, 14800.0], [(100.0, 'atm'), 6.971500e+27, -3.58, 21200.0]) # Reaction 452 reaction('H + PC3H4 <=> C3H3 + H2', [1.200000e+14, 0.0, 9817.0]) # Reaction 453 pdep_arrhenius('C2H2 + CH3 <=> H + PC3H4', [(0.1, 'atm'), 4.071000e+06, 1.86, 11600.0], [(1.0, 'atm'), 2.316000e+09, 1.1, 13644.0], [(10.0, 'atm'), 9.951400e+11, 0.39, 16200.0], [(100.0, 'atm'), 1.899800e+12, 0.37, 18100.0]) # Reaction 454 reaction('O + PC3H4 <=> C3H3 + OH', [7.650000e+08, 1.5, 8600.0]) # Reaction 455 reaction('O + PC3H4 <=> CH3 + HCCO', [7.676600e+12, 0.0, 2250.0]) # Reaction 456 reaction('O + PC3H4 <=> C2H4 + CO', [8.954700e+12, 0.0, 2250.0]) # Reaction 457 reaction('OH + PC3H4 <=> C3H3 + H2O', [1.000000e+06, 2.0, 100.0]) # Reaction 458 reaction('OH + PC3H4 <=> CH2CO + CH3', [1.560000e+12, 0.0, -397.0]) # Reaction 459 reaction('HO2 + PC3H4 => C2H4 + CO + OH', [1.500000e+07, 1.6, 15300.0]) # Reaction 460 reaction('HO2 + PC3H4 <=> C3H3 + H2O2', [2.897000e+04, 2.5, 12340.0]) # Reaction 461 reaction('CH3 + PC3H4 <=> C3H3 + CH4', [6.580000e+01, 3.24, 7761.0]) # Reaction 462 reaction('C2H + PC3H4 <=> C2H2 + C3H3', [3.600000e+06, 2.0, -1192.0]) # Reaction 463 reaction('C2H3 + PC3H4 <=> C2H4 + C3H3', [3.080000e+03, 2.72, 3142.0]) # Reaction 464 reaction('C3H3 + PC3H4 <=> AC3H4 + C3H3', [6.140000e+06, 1.74, 10450.0]) # Reaction 465 reaction('C3H5 + PC3H4 <=> C3H3 + C3H6', [3.160000e+02, 3.22, 17402.0]) # Reaction 466 reaction('C3H3 + OH => C2H3CHO', [8.484400e+12, 0.0, 0.0]) # Reaction 467 reaction('C2H3 + HCO <=> C2H3CHO', [1.810000e+13, 0.0, 0.0]) # Reaction 468 reaction('C2H3CHO + H => C2H3 + CO + H2', [2.050000e+09, 1.16, 2405.0]) # Reaction 469 reaction('C2H3CHO + H <=> C2H4 + HCO', [5.188300e+13, 0.0, 4135.0]) # Reaction 470 reaction('C2H3CHO + O <=> CH2CHO + HCO', [1.400000e+13, 0.0, 2405.0]) # Reaction 471 reaction('C2H3CHO + O => C2H3 + CO + OH', [2.900000e+12, 0.0, 1880.0]) # Reaction 472 reaction('C2H3CHO + OH => C2H3 + CO + H2O', [5.940000e+06, 1.98, -1635.0]) # Reaction 473 reaction('C2H3CHO + OH <=> C2H3OH + HCO', [1.600000e+12, 0.0, -660.0]) # Reaction 474 reaction('C2H3CHO + O2 => C2H3 + CO + HO2', [1.000000e+13, 0.0, 40700.0]) # Reaction 475 reaction('C2H3CHO + HO2 => C2H3 + CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # Reaction 476 reaction('C2H3CHO + HO2 => CH2CHO + HCO + OH', [1.050000e+12, 0.0, 14200.0]) # Reaction 477 reaction('C2H3CHO + CH3 => C2H3 + CH4 + CO', [2.931200e+06, 1.78, 5911.0]) # Reaction 478 reaction('C2H3CHO + CH3O => C2H3 + CH3OH + CO', [1.000000e+12, 0.0, 3300.0]) # Reaction 479 reaction('C2H3CHO + CH3O2 => C2H3 + CH3OOH + CO', [3.010000e+12, 0.0, 11920.0]) # Reaction 480 reaction('C2H3CHO + C2H3 => C2H4 + CO + C2H3', [1.740000e+12, 0.0, 8440.0]) # Reaction 481 reaction('C2H3CHO + C3H3 => C2H3 + CO + PC3H4', [6.300000e+07, 1.8, 18200.0]) # Reaction 482 reaction('C2H3CHO + C3H5 => C2H3 + C3H6 + CO', [6.300000e+07, 1.8, 18200.0]) # Reaction 483 pdep_arrhenius('C2H2 + CH3 <=> C3H5', [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) # Reaction 484 pdep_arrhenius('AC3H4 + H <=> C3H5', [(0.1, 'atm'), 1.050900e+62, -14.67, 26000.0], [(1.0, 'atm'), 1.662200e+59, -13.54, 26949.0], [(10.0, 'atm'), 2.624600e+52, -11.3, 25400.0], [(100.0, 'atm'), 7.545600e+41, -8.06, 21300.0]) # Reaction 485 pdep_arrhenius('H + PC3H4 <=> C3H5', [(0.1, 'atm'), 1.100000e+60, -14.56, 28100.0], [(1.0, 'atm'), 4.910000e+60, -14.37, 31644.0], [(10.0, 'atm'), 2.200000e+59, -13.61, 34900.0], [(100.0, 'atm'), 1.600000e+55, -12.07, 37500.0]) # Reaction 486 pdep_arrhenius('C2H3 + CH3 <=> C3H5 + H', [(0.1, 'atm'), 1.113900e+18, -1.34, 3677.0], [(1.0, 'atm'), 6.427300e+13, -0.07, 3640.0], [(10.0, 'atm'), 3.115100e+06, 2.07, 2323.0], [(100.0, 'atm'), 3.943100e-03, 4.63, 129.0]) # Reaction 487 reaction('C2H4 + CH2 <=> C3H5 + H', [3.874100e+13, 0.0, 6000.0]) # Reaction 488 pdep_arrhenius('C2H4 + CH2(S) <=> C3H5 + H', [(0.1, 'atm'), 1.130000e+18, -1.43, 1213.0], [(1.0, 'atm'), 7.400000e+16, -1.04, 2330.0], [(10.0, 'atm'), 2.000000e+11, 0.63, 2000.0], [(100.0, 'atm'), 1.830000e+01, 3.55, -34.0]) # Reaction 489 pdep_arrhenius('C2H3 + C2H5 <=> C3H5 + CH3', [(0.1, 'atm'), 1.454900e+13, 0.0, 0.0], [(1.0, 'atm'), 2.038900e+17, -1.15, 3370.0], [(10.0, 'atm'), 1.879600e+23, -2.75, 9420.0], [(100.0, 'atm'), 2.867200e+23, -2.67, 13380.0]) # Reaction 490 reaction('C3H5 + H <=> AC3H4 + H2', [1.230000e+03, 3.04, 2582.0]) # Reaction 491 reaction('C3H5 + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # Reaction 492 reaction('C3H5 + O2 <=> AC3H4 + HO2', [2.060000e+04, 2.19, 17600.0]) # Reaction 493 reaction('C3H5 + O2 <=> CH2O + CH3CO', [3.080000e+09, 0.37, 16900.0]) # Reaction 494 reaction('C3H5 + O2 <=> C2H3CHO + OH', [1.270000e+14, -0.61, 21815.0]) # Reaction 495 pdep_arrhenius('C3H5 + OH => C2H3CHO + 2 H', [(0.1, 'atm'), 5.300000e+37, -6.71, 29306.0], [(1.0, 'atm'), 4.200000e+32, -5.16, 30126.0], [(10.0, 'atm'), 1.600000e+20, -1.56, 26330.0], [(100.0, 'atm'), 1.380000e+15, -0.06, 26800.0]) # Reaction 496 reaction('C3H5 + OH <=> AC3H4 + H2O', [6.000000e+12, 0.0, 0.0]) # Reaction 497 reaction('C3H5 + HO2 => C2H3CHO + H + OH', [5.404100e+13, 0.0, 2734.0]) # Reaction 498 reaction('C3H5 + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # Reaction 499 reaction('C3H5 + CH3 <=> AC3H4 + CH4', [3.000000e+12, -0.32, -131.0]) # Reaction 500 reaction('C3H5 + CH3O2 => C2H3CHO + CH3O + H', [4.380000e+13, 0.0, 2734.0]) # Reaction 501 reaction('C2H3 + C3H5 <=> AC3H4 + C2H4', [1.000000e+12, 0.0, 0.0]) # Reaction 502 reaction('C2H5 + C3H5 <=> AC3H4 + C2H6', [9.640000e+11, 0.0, 0.0]) # Reaction 503 reaction('C2H5 + C3H5 <=> C2H4 + C3H6', [2.590000e+12, 0.0, 0.0]) # Reaction 504 reaction('2 AC3H4 <=> C3H3 + C3H5', [5.000000e+14, 0.0, 64747.0]) # Reaction 505 reaction('2 C3H5 <=> AC3H4 + C3H6', [8.430000e+10, 0.0, -262.0]) # Reaction 506 pdep_arrhenius('AC3H4 + H <=> CH3CCH2', [(0.1, 'atm'), 9.200000e+38, -8.65, 7000.0], [(1.0, 'atm'), 9.460000e+42, -9.43, 11190.0], [(2.0, 'atm'), 8.470000e+43, -9.59, 12462.0], [(5.0, 'atm'), 6.980000e+44, -9.7, 14032.0], [(10.0, 'atm'), 1.500000e+45, -9.69, 15100.0], [(100.0, 'atm'), 1.800000e+43, -8.78, 16800.0]) # Reaction 507 pdep_arrhenius('H + PC3H4 <=> CH3CCH2', [(0.1, 'atm'), 4.600000e+44, -10.21, 10200.0], [(1.0, 'atm'), 1.660000e+47, -10.58, 13690.0], [(2.0, 'atm'), 5.040000e+47, -10.61, 14707.0], [(5.0, 'atm'), 9.620000e+47, -10.55, 15910.0], [(10.0, 'atm'), 7.000000e+47, -10.4, 16600.0], [(100.0, 'atm'), 3.200000e+44, -9.11, 17400.0]) # Reaction 508 pdep_arrhenius('CH3CCH2 <=> C3H5', [(0.1, 'atm'), 7.094000e+58, -15.4, 55856.0], [(1.0, 'atm'), 1.284000e+56, -14.06, 56324.0], [(2.0, 'atm'), 8.731000e+54, -13.57, 56405.0], [(5.0, 'atm'), 8.840000e+52, -12.79, 56339.0], [(10.0, 'atm'), 1.164000e+51, -12.1, 56156.0], [(100.0, 'atm'), 5.093000e+42, -9.25, 54456.0]) # Reaction 509 reaction('CH3CCH2 + H <=> C3H5 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 510 reaction('CH3CCH2 + H <=> H2 + PC3H4', [3.340000e+12, 0.0, 0.0]) # Reaction 511 reaction('CH3CCH2 + O <=> CH2CO + CH3', [6.000000e+13, 0.0, 0.0]) # Reaction 512 reaction('CH3CCH2 + OH <=> AC3H4 + H2O', [5.678700e+12, 0.0, 0.0]) # Reaction 513 reaction('CH3CCH2 + OH <=> CH2CO + CH3 + H', [5.000000e+12, 0.0, 0.0]) # Reaction 514 reaction('CH3CCH2 + O2 <=> CH2O + CH3CO', [9.030000e+22, -3.21, 4295.9]) # Reaction 515 reaction('CH3CCH2 + HO2 <=> CH2CO + CH3 + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 516 reaction('CH3CCH2 + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # Reaction 517 pdep_arrhenius('CH3 + CH3CCH2 <=> H + IC4H7', [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55]) # Reaction 518 reaction('CH3 + CH3CCH2 <=> CH4 + PC3H4', [1.000000e+11, 0.0, 0.0]) # Reaction 519 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.925100e+13, 0.0, 0.0], kf0=[4.996000e+58, -11.94, 9770.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) # Reaction 520 falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', kf=[1.867300e+14, 0.0, 0.0], kf0=[1.241800e+60, -12.0, 5968.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) # Reaction 521 pdep_arrhenius('C2H4 + CH2(S) <=> C3H6', [(0.1, 'atm'), 3.270000e+44, -10.14, 7600.0], [(1.0, 'atm'), 4.650000e+39, -8.31, 6974.0], [(10.0, 'atm'), 7.430000e+31, -5.74, 5160.0], [(100.0, 'atm'), 2.480000e+24, -3.35, 3517.0]) # Reaction 522 pdep_arrhenius('C2H4 + CH2(S) <=> C2H3 + CH3', [(0.1, 'atm'), 5.300000e+13, -0.09, 1123.0], [(1.0, 'atm'), 1.500000e+13, 0.12, 3000.0], [(10.0, 'atm'), 5.170000e+09, 1.19, 3780.0], [(100.0, 'atm'), 4.500000e+05, 2.43, 4790.0]) # Reaction 523 reaction('C3H6 + H <=> C3H5 + H2', [1.169000e+06, 2.31, 4674.0]) # Reaction 524 reaction('C3H6 + H <=> CH3CCH2 + H2', [1.498000e+02, 3.381, 8909.5]) # Reaction 525 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.001, 'atm'), 1.534700e+09, 1.35, 2542.0], [(0.039, 'atm'), 7.852700e+10, 0.87, 3600.0], [(1.0, 'atm'), 2.660800e+12, 0.47, 5431.0], [(10.0, 'atm'), 1.185900e+17, -0.79, 9750.0], [(100.0, 'atm'), 2.650800e+18, -1.09, 13180.0]) # Reaction 526 reaction('C3H6 + O <=> C2H5 + HCO', [9.000000e+05, 2.15, -795.0]) # Reaction 527 reaction('C3H6 + O <=> CH2CHO + CH3', [1.010000e+06, 2.15, -795.0]) # Reaction 528 reaction('C3H6 + O => C2H3CHO + 2 H', [1.660000e+06, 2.15, -795.0]) # Reaction 529 reaction('C3H6 + O <=> C3H5 + OH', [1.750000e+11, 0.7, 5882.0]) # Reaction 530 reaction('C3H6 + O <=> CH3CCH2 + OH', [6.000000e+10, 0.7, 7630.0]) # Reaction 531 reaction('C3H6 + O2 <=> C3H5 + HO2', [5.517200e+29, -4.412, 54372.0]) # Reaction 532 reaction('C3H6 + OH <=> C3H5 + H2O', [1.906400e+06, 2.23, 1073.0]) # Reaction 533 reaction('C3H6 + OH <=> CH3CCH2 + H2O', [3.449000e+04, 2.535, 1502.5]) # Reaction 534 reaction('C3H6 + HO2 <=> C3H5 + H2O2', [2.700000e+04, 2.5, 12340.0]) # Reaction 535 reaction('C3H6 + HO2 <=> CH3CCH2 + H2O2', [1.560000e+04, 2.82, 24428.0]) # Reaction 536 reaction('C3H6 + HO2 => CH2CHO + CH3 + OH', [1.030000e+12, 0.0, 14200.0]) # Reaction 537 reaction('C3H6 + CH3 <=> C3H5 + CH4', [4.961000e+01, 3.27, 7152.0]) # Reaction 538 reaction('C3H6 + CH3 <=> CH3CCH2 + CH4', [8.400000e-01, 3.5, 11660.0]) # Reaction 539 reaction('C3H6 + CH3O2 <=> C3H5 + CH3OOH', [1.940000e+01, 3.64, 17100.0]) # Reaction 540 reaction('C2H5 + C3H6 <=> C2H6 + C3H5', [1.690000e+01, 3.38, 7598.0]) # Reaction 541 reaction('C2H5O2 + C3H6 <=> C2H5OOH + C3H5', [1.940000e+01, 3.64, 17100.0]) # Reaction 542 reaction('C3H5 + OH <=> C3H5OH', [9.000000e+12, 0.0, 0.0]) # Reaction 543 reaction('C3H5OH + H => C2H3CHO + H2 + H', [4.270000e+13, 0.0, 8283.0]) # Reaction 544 reaction('C3H5OH + H <=> C2H4 + CH2OH', [4.800000e+13, 0.0, 4135.0]) # Reaction 545 reaction('C3H5OH + O <=> CH2CHO + CH2OH', [1.010000e+06, 2.15, -795.0]) # Reaction 546 reaction('C3H5OH + O => C2H3CHO + H + OH', [3.490000e+11, 0.7, 5884.0]) # Reaction 547 reaction('C3H5OH + O2 => C2H3CHO + H + HO2', [7.200000e+03, 2.5, 35730.0]) # Reaction 548 reaction('C3H5OH + OH => C2H3CHO + H + H2O', [1.290000e+06, 2.23, 1073.0]) # Reaction 549 reaction('C3H5OH + HO2 => C2H3CHO + H + H2O2', [1.800000e+04, 2.5, 12340.0]) # Reaction 550 reaction('C3H5OH + HO2 => CH2CHO + CH2OH + OH', [1.050000e+12, 0.0, 14200.0]) # Reaction 551 reaction('C3H5OH + CH3 => C2H3CHO + CH4 + H', [2.400000e+11, 0.0, 8030.0]) # Reaction 552 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.001, 'atm'), 1.118800e+38, -8.8, 6113.0], [(0.039, 'atm'), 1.157700e+40, -8.93, 8340.0], [(1.0, 'atm'), 6.693100e+37, -7.85, 8914.0], [(10.0, 'atm'), 2.179200e+34, -6.55, 8600.0], [(100.0, 'atm'), 2.188900e+29, -4.84, 7580.0]) # Reaction 553 reaction('H + IC3H7 <=> C3H6 + H2', [3.610000e+12, 0.0, 0.0]) # Reaction 554 pdep_arrhenius('H + IC3H7 <=> C2H5 + CH3', [(0.1, 'atm'), 4.510000e+29, -4.49, 13643.0], [(1.0, 'atm'), 1.400000e+28, -3.94, 15916.0], [(10.0, 'atm'), 4.000000e+24, -2.83, 17542.0], [(100.0, 'atm'), 2.100000e-05, 5.6, 3590.0]) # Reaction 555 reaction('IC3H7 + O <=> CH3COCH3 + H', [4.820000e+13, 0.0, 0.0]) # Reaction 556 reaction('IC3H7 + O <=> CH3 + CH3CHO', [4.820000e+13, 0.0, 0.0]) # Reaction 557 reaction('IC3H7 + O2 <=> C3H6 + HO2', [3.181700e+10, 0.0, -2146.0]) # Reaction 558 reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 559 reaction('HO2 + IC3H7 => CH3 + CH3CHO + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 560 reaction('CH3 + IC3H7 <=> C3H6 + CH4', [9.410000e+10, 0.68, 0.0]) # Reaction 561 reaction('CH3O2 + IC3H7 => CH3 + CH3CHO + CH3O', [7.000000e+12, 0.0, -1000.0]) # Reaction 562 reaction('C3H6 + IC3H7 <=> C3H5 + C3H8', [1.950000e+00, 3.54, 6030.0]) # Reaction 563 pdep_arrhenius('C2H4 + CH3 <=> NC3H7', [(0.001, 'atm'), 2.442800e+44, -11.23, 15120.0], [(0.039, 'atm'), 8.590600e+39, -9.88, 13165.0], [(1.0, 'atm'), 2.267400e+37, -8.17, 15605.0], [(10.0, 'atm'), 5.516700e+30, -5.91, 14220.0], [(100.0, 'atm'), 3.973900e+22, -3.28, 12100.0]) # Reaction 564 pdep_arrhenius('C3H6 + H <=> NC3H7', [(0.001, 'atm'), 2.600000e+27, -6.16, 4230.0], [(0.039, 'atm'), 8.640000e+32, -7.22, 6374.0], [(1.0, 'atm'), 1.690000e+37, -7.99, 9280.0], [(10.0, 'atm'), 7.680000e+31, -6.03, 8700.0], [(100.0, 'atm'), 5.480000e+22, -2.95, 6300.0]) # Reaction 565 reaction('H + NC3H7 <=> C3H6 + H2', [1.810000e+12, 0.0, 0.0]) # Reaction 566 pdep_arrhenius('H + NC3H7 <=> C2H5 + CH3', [(0.1, 'atm'), 1.390000e+27, -3.79, 10895.0], [(1.0, 'atm'), 3.700000e+24, -2.92, 12505.0], [(10.0, 'atm'), 3.100000e+27, -3.59, 19059.0], [(100.0, 'atm'), 1.200000e-10, 7.19, 0.0]) # Reaction 567 reaction('NC3H7 + O <=> C2H5CHO + H', [8.260000e+13, 0.0, 0.0]) # Reaction 568 reaction('NC3H7 + O <=> C2H5 + CH2O', [1.380000e+13, 0.0, 0.0]) # Reaction 569 reaction('NC3H7 + O2 <=> C3H6 + HO2', [3.610000e+10, 0.0, 0.0]) # Reaction 570 reaction('NC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 571 reaction('HO2 + NC3H7 => C2H5 + CH2O + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 572 reaction('CH3 + NC3H7 <=> C3H6 + CH4', [1.150000e+13, -0.32, 0.0]) # Reaction 573 reaction('CH3O2 + NC3H7 => C2H5 + CH2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # Reaction 574 reaction('C3H6 + NC3H7 <=> C3H5 + C3H8', [5.840000e+00, 3.38, 7598.0]) # Reaction 575 pdep_arrhenius('CH3COCH3 <=> CH3 + CH3CO', [(0.1, 'atm'), 1.996800e+58, -12.8, 100030.0], [(1.0, 'atm'), 1.276000e+42, -7.66, 94661.0], [(10.0, 'atm'), 2.103900e+33, -4.99, 90916.0], [(100.0, 'atm'), 9.155900e+28, -3.67, 89023.0]) # Reaction 576 reaction('CH3COCH3 + H => CH3 + CH3CHO', [2.000000e+12, 0.0, 7270.0]) # Reaction 577 reaction('CH3COCH3 + H <=> CH3COCH2 + H2', [1.090700e+06, 2.43, 5160.0]) # Reaction 578 reaction('CH3COCH3 + O <=> CH3COCH2 + OH', [5.130000e+11, 0.21, 4890.0]) # Reaction 579 reaction('CH3COCH2 + O2 => CH2CO + CH2O + OH', [1.415300e+11, 0.0, -1100.0]) # Reaction 580 reaction('CH3COCH3 + O2 <=> CH3COCH2 + HO2', [9.251400e+05, 2.5, 43300.0]) # Reaction 581 reaction('CH3COCH3 + OH <=> CH3COCH2 + H2O', [2.950000e+13, 0.0, 4565.0]) # Reaction 582 reaction('CH3COCH3 + HO2 <=> CH3COCH2 + H2O2', [1.357600e+05, 2.5, 11570.0]) # Reaction 583 reaction('CH3 + CH3COCH3 <=> CH3COCH2 + CH4', [3.470000e+11, 0.0, 9678.0]) # Reaction 584 reaction('CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH', [4.340000e+11, 0.0, 6460.0]) # Reaction 585 reaction('CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3OOH', [1.700000e+13, 0.0, 20460.0]) # Reaction 586 falloff_reaction('CH2CO + CH3 (+ M) <=> CH3COCH2 (+ M)', kf=[1.291700e+04, 2.48, 6130.0], kf0=[2.370600e+45, -8.84, 12850.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 587 reaction('CH3COCH2 + H <=> CH3 + CH3CO', [4.540000e+14, 0.0, 716.0]) # Reaction 588 reaction('C2H3 + CH3COCH3 <=> C2H4 + CH3COCH2', [6.010000e+02, 3.3, 10500.0]) # Reaction 589 reaction('C2H5 + CH3COCH3 <=> C2H6 + CH3COCH2', [9.000000e-01, 3.65, 9141.0]) # Reaction 590 reaction('C3H3 + CH3COCH3 <=> CH3COCH2 + PC3H4', [2.350000e+02, 3.3, 19900.0]) # Reaction 591 reaction('C3H5 + CH3COCH3 <=> C3H6 + CH3COCH2', [2.350000e+02, 3.3, 19900.0]) # Reaction 592 reaction('C2H5 + HCO <=> C2H5CHO', [1.810000e+13, 0.0, 0.0]) # Reaction 593 reaction('CH2CHO + CH3 <=> C2H5CHO', [4.900000e+14, -0.5, 0.0]) # Reaction 594 reaction('C2H5CHO + H => C2H5 + CH2O', [4.000000e+12, 0.0, 6260.0]) # Reaction 595 reaction('C2H5CHO + H => C2H5 + CO + H2', [4.100000e+09, 1.16, 2405.0]) # Reaction 596 reaction('C2H5CHO + O => C2H5 + CO + OH', [7.800000e+12, 0.0, 1730.0]) # Reaction 597 reaction('C2H5CHO + O2 => C2H5 + CO + HO2', [9.435900e+12, 0.0, 40700.0]) # Reaction 598 reaction('C2H5CHO + OH => C2H5 + CO + H2O', [5.940000e+06, 1.98, -1635.0]) # Reaction 599 reaction('C2H5CHO + HO2 => C2H5 + CO + H2O2', [1.010000e+12, 0.0, 11920.0]) # Reaction 600 reaction('C2H5CHO + CH3 => C2H5 + CH4 + CO', [2.610000e+06, 1.78, 5911.0]) # Reaction 601 reaction('C2H5CHO + CH3O => C2H5 + CH3OH + CO', [1.000000e+12, 0.0, 3300.0]) # Reaction 602 reaction('C2H5CHO + CH3O2 => C2H5 + CH3OOH + CO', [3.010000e+12, 0.0, 11920.0]) # Reaction 603 reaction('C2H3 + C2H5CHO => C2H4 + C2H5 + CO', [1.700000e+12, 0.0, 8440.0]) # Reaction 604 reaction('C2H5CHO + C2H5 => C2H6 + CO + C2H5', [1.000000e+12, 0.0, 8000.0]) # Reaction 605 reaction('C2H5CHO + C2H5O2 => C2H5 + C2H5OOH + CO', [3.010000e+12, 0.0, 11920.0]) # Reaction 606 reaction('C2H5CHO + C3H3 => C2H5 + CO + PC3H4', [6.300000e+07, 1.8, 18200.0]) # Reaction 607 reaction('C2H5CHO + C3H5 => C2H5 + C3H6 + CO', [1.700000e+12, 0.0, 8440.0]) # Reaction 608 reaction('C2H5CHO + NC3H7 => C2H5 + C3H8 + CO', [1.700000e+12, 0.0, 8440.0]) # Reaction 609 reaction('C2H5CHO + IC3H7 => C2H5 + C3H8 + CO', [1.700000e+12, 0.0, 8440.0]) # Reaction 610 falloff_reaction('C3H8 (+ M) <=> C2H5 + CH3 (+ M)', kf=[1.493200e+37, -5.84, 97380.0], kf0=[6.528400e+74, -15.74, 98710.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0)) # Reaction 611 reaction('H + NC3H7 <=> C3H8', [8.136300e+13, 0.0, 0.0]) # Reaction 612 reaction('H + IC3H7 <=> C3H8', [8.417900e+13, 0.0, 0.0]) # Reaction 613 reaction('C3H8 + H <=> H2 + IC3H7', [9.693400e+05, 2.4, 4471.0]) # Reaction 614 reaction('C3H8 + H <=> H2 + NC3H7', [1.090500e+06, 2.54, 6757.0]) # Reaction 615 reaction('C3H8 + O <=> IC3H7 + OH', [5.490000e+05, 2.5, 3140.0]) # Reaction 616 reaction('C3H8 + O <=> NC3H7 + OH', [3.710000e+06, 2.4, 5505.0]) # Reaction 617 reaction('C3H8 + O2 <=> HO2 + IC3H7', [2.000000e+13, 0.0, 49640.0]) # Reaction 618 reaction('C3H8 + O2 <=> HO2 + NC3H7', [6.000000e+13, 0.0, 52290.0]) # Reaction 619 reaction('C3H8 + OH <=> H2O + NC3H7', [3.160000e+07, 1.8, 934.0]) # Reaction 620 reaction('C3H8 + OH <=> H2O + IC3H7', [6.380100e+06, 1.9, -159.0]) # Reaction 621 reaction('C3H8 + HO2 <=> H2O2 + IC3H7', [6.320000e+01, 3.37, 13720.0]) # Reaction 622 reaction('C3H8 + HO2 <=> H2O2 + NC3H7', [4.080000e+01, 3.59, 17160.0]) # Reaction 623 reaction('C3H8 + CH3 <=> CH4 + IC3H7', [6.400000e+04, 2.17, 7520.0]) # Reaction 624 reaction('C3H8 + CH3 <=> CH4 + NC3H7', [9.040000e-01, 3.65, 7154.0]) # Reaction 625 reaction('C3H8 + CH3O <=> CH3OH + NC3H7', [3.000000e+11, 0.0, 7000.0]) # Reaction 626 reaction('C3H8 + CH3O <=> CH3OH + IC3H7', [3.000000e+11, 0.0, 7000.0]) # Reaction 627 reaction('C3H8 + CH3O2 <=> CH3OOH + NC3H7', [1.390000e+00, 3.97, 18280.0]) # Reaction 628 reaction('C3H8 + CH3O2 <=> CH3OOH + IC3H7', [1.020000e+01, 3.58, 14810.0]) # Reaction 629 reaction('C2H3 + C3H8 <=> C2H4 + IC3H7', [2.440000e+02, 3.03, 4644.0]) # Reaction 630 reaction('C2H3 + C3H8 <=> C2H4 + NC3H7', [7.310000e+02, 3.03, 6144.0]) # Reaction 631 reaction('C2H5 + C3H8 <=> C2H6 + IC3H7', [2.840000e+02, 3.04, 10066.0]) # Reaction 632 reaction('C2H5 + C3H8 <=> C2H6 + NC3H7', [1.580000e+02, 3.18, 12307.0]) # Reaction 633 reaction('C2H5O2 + C3H8 <=> C2H5OOH + NC3H7', [1.390000e+00, 3.97, 18280.0]) # Reaction 634 reaction('C2H5O2 + C3H8 <=> C2H5OOH + IC3H7', [1.020000e+01, 3.58, 14810.0]) # Reaction 635 reaction('C3H8 + IC3H7 <=> C3H8 + NC3H7', [3.160000e+10, 0.0, 12900.0]) # Reaction 636 falloff_reaction('NC3H7OOH (+ M) => C2H5 + CH2O + OH (+ M)', kf=[3.410000e+16, 0.0, 40410.0], kf0=[8.730000e+67, -14.68, 52250.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 637 reaction('NC3H7OOH + O <=> NC3H7O2 + OH', [8.650000e+12, 0.0, 4750.0]) # Reaction 638 reaction('NC3H7OOH + O => C2H5CHO + 2 OH', [1.610000e+13, 0.0, 4750.0]) # Reaction 639 reaction('NC3H7OOH + OH <=> H2O + NC3H7O2', [1.080000e+12, 0.0, -437.0]) # Reaction 640 reaction('NC3H7OOH + OH => C2H5CHO + H2O + OH', [7.230000e+11, 0.0, -258.0]) # Reaction 641 falloff_reaction('IC3H7OOH (+ M) => CH3 + CH3CHO + OH (+ M)', kf=[3.410000e+16, 0.0, 42310.0], kf0=[2.680000e+68, -14.75, 54200.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 642 reaction('IC3H7OOH + O <=> IC3H7O2 + OH', [8.650000e+12, 0.0, 4750.0]) # Reaction 643 reaction('IC3H7OOH + O => CH3COCH3 + 2 OH', [1.610000e+13, 0.0, 4750.0]) # Reaction 644 reaction('IC3H7OOH + OH <=> H2O + IC3H7O2', [1.080000e+12, 0.0, -437.0]) # Reaction 645 reaction('IC3H7OOH + OH => CH3COCH3 + H2O + OH', [7.230000e+11, 0.0, -258.0]) # Reaction 646 pdep_arrhenius('NC3H7 + O2 <=> NC3H7O2', [(0.04, 'atm'), 6.900000e+62, -16.57, 12810.0], [(1.0, 'atm'), 6.600000e+52, -13.07, 11030.0], [(10.0, 'atm'), 3.720000e+42, -9.67, 8523.0], [(100.0, 'atm'), 1.470000e+28, -5.13, 4090.0]) # Reaction 647 reaction('NC3H7O2 => C2H4 + CH2O + OH', [6.000000e+11, 0.0, 26850.0], options='duplicate') # Reaction 648 reaction('NC3H7O2 => C2H4 + CH2O + OH', [1.120000e+11, 0.0, 24400.0], options='duplicate') # Reaction 649 reaction('H + NC3H7O2 => C2H5 + CH2O + OH', [9.640000e+13, 0.0, 0.0]) # Reaction 650 reaction('H2 + NC3H7O2 <=> H + NC3H7OOH', [3.010000e+13, 0.0, 26030.0]) # Reaction 651 reaction('NC3H7O2 + O => C2H5 + CH2O + O2', [1.220000e+13, 0.0, -445.0]) # Reaction 652 reaction('NC3H7O2 + OH => C2H5 + CH2O + HO2', [1.690000e+14, 0.0, 0.0]) # Reaction 653 reaction('HO2 + NC3H7O2 <=> NC3H7OOH + O2', [1.750000e+10, 0.0, -3275.0]) # Reaction 654 reaction('CH2O + NC3H7O2 <=> HCO + NC3H7OOH', [5.600000e+12, 0.0, 13600.0]) # Reaction 655 reaction('CH3 + NC3H7O2 => C2H5 + CH2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # Reaction 656 reaction('CH3O2 + NC3H7O2 => C2H5 + CH2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 657 reaction('CH4 + NC3H7O2 <=> CH3 + NC3H7OOH', [1.120000e+13, 0.0, 24640.0]) # Reaction 658 reaction('C2H4 + NC3H7O2 <=> C2H3 + NC3H7OOH', [1.130000e+13, 0.0, 30430.0]) # Reaction 659 reaction('C2H5 + NC3H7O2 => C2H5 + 2 CH2O + CH3', [7.000000e+12, 0.0, -1000.0]) # Reaction 660 reaction('C2H5O2 + NC3H7O2 => C2H5 + 2 CH2O + CH3 + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 661 reaction('C2H6 + NC3H7O2 <=> C2H5 + NC3H7OOH', [1.700000e+13, 0.0, 20460.0]) # Reaction 662 reaction('C3H5 + NC3H7O2 => C2H3CHO + C2H5 + CH2O + H', [7.000000e+12, 0.0, -1000.0]) # Reaction 663 reaction('C3H6 + NC3H7O2 <=> C3H5 + NC3H7OOH', [3.240000e+11, 0.0, 14900.0]) # Reaction 664 reaction('IC3H7 + NC3H7O2 => C2H5 + CH2O + CH3 + CH3CHO', [7.000000e+12, 0.0, -1000.0]) # Reaction 665 reaction('NC3H7 + NC3H7O2 => 2 C2H5 + 2 CH2O', [7.000000e+12, 0.0, -1000.0]) # Reaction 666 reaction('2 NC3H7O2 => 2 C2H5 + 2 CH2O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 667 reaction('C3H8 + NC3H7O2 <=> NC3H7 + NC3H7OOH', [1.700000e+13, 0.0, 20460.0]) # Reaction 668 reaction('C3H8 + NC3H7O2 <=> IC3H7 + NC3H7OOH', [2.000000e+12, 0.0, 17000.0]) # Reaction 669 pdep_arrhenius('IC3H7 + O2 <=> IC3H7O2', [(0.04, 'atm'), 2.760000e+67, -18.17, 12907.0], [(1.0, 'atm'), 1.220000e+63, -16.33, 13114.0], [(10.0, 'atm'), 2.330000e+56, -13.97, 11940.0], [(100.0, 'atm'), 5.730000e+44, -10.21, 8750.0]) # Reaction 670 reaction('IC3H7O2 => CH2CHO + CH3 + OH', [1.656600e+12, 0.0, 29400.0]) # Reaction 671 reaction('H + IC3H7O2 => CH3 + CH3CHO + OH', [9.640000e+13, 0.0, 0.0]) # Reaction 672 reaction('H2 + IC3H7O2 <=> H + IC3H7OOH', [3.010000e+13, 0.0, 26030.0]) # Reaction 673 reaction('IC3H7O2 + O => CH3 + CH3CHO + O2', [1.220000e+13, 0.0, -445.0]) # Reaction 674 reaction('IC3H7O2 + OH => CH3 + CH3CHO + HO2', [1.690000e+14, 0.0, 0.0]) # Reaction 675 reaction('HO2 + IC3H7O2 <=> IC3H7OOH + O2', [1.750000e+10, 0.0, -3275.0]) # Reaction 676 reaction('IC3H7O2 + CH3 => CH3CHO + CH3O + CH3', [7.000000e+12, 0.0, -1000.0]) # Reaction 677 reaction('CH4 + IC3H7O2 <=> CH3 + IC3H7OOH', [1.120000e+13, 0.0, 24640.0]) # Reaction 678 reaction('CH3O2 + IC3H7O2 => CH3 + CH3CHO + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 679 reaction('C2H4 + IC3H7O2 <=> C2H3 + IC3H7OOH', [1.130000e+13, 0.0, 30430.0]) # Reaction 680 reaction('C2H5O2 + IC3H7O2 => CH2O + 2 CH3 + CH3CHO + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 681 reaction('C2H6 + IC3H7O2 <=> C2H5 + IC3H7OOH', [1.700000e+13, 0.0, 20460.0]) # Reaction 682 reaction('C3H5 + IC3H7O2 => C2H3CHO + CH3 + CH3CHO + H', [7.000000e+12, 0.0, -1000.0]) # Reaction 683 reaction('C3H6 + IC3H7O2 <=> C3H5 + IC3H7OOH', [3.240000e+11, 0.0, 14900.0]) # Reaction 684 reaction('IC3H7 + IC3H7O2 => 2 CH3 + 2 CH3CHO', [7.000000e+12, 0.0, -1000.0]) # Reaction 685 reaction('IC3H7O2 + NC3H7 => C2H5 + CH2O + CH3 + CH3CHO', [7.000000e+12, 0.0, -1000.0]) # Reaction 686 reaction('IC3H7O2 + NC3H7O2 => C2H5 + CH2O + CH3 + CH3CHO + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 687 reaction('2 IC3H7O2 => 2 CH3 + 2 CH3CHO + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 688 reaction('C3H8 + IC3H7O2 <=> IC3H7OOH + NC3H7', [1.700000e+13, 0.0, 20460.0]) # Reaction 689 reaction('C3H8 + IC3H7O2 <=> IC3H7 + IC3H7OOH', [2.000000e+12, 0.0, 17000.0]) # Reaction 690 reaction('C2H + C2H2 <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) # Reaction 691 reaction('C4H2 + O <=> H2C4O', [4.132500e+13, 0.0, 1967.0]) # Reaction 692 reaction('C4H2 + OH <=> H + H2C4O', [6.600000e+12, 0.0, -410.0]) # Reaction 693 reaction('C4H2 + HO2 <=> H2C4O + OH', [6.000000e+07, 1.6, 15300.0]) # Reaction 694 reaction('H + H2C4O <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # Reaction 695 reaction('H2C4O + O <=> 2 HCCO', [2.250000e+13, 0.0, 1967.0]) # Reaction 696 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # Reaction 697 reaction('H2C4O + HO2 => 2 HCCO + OH', [3.000000e+07, 1.6, 15300.0]) # Reaction 698 reaction('CH3 + H2C4O <=> HCCO + PC3H4', [4.500000e+06, 1.86, 11600.0]) # Reaction 699 falloff_reaction('C2H + C2H2 (+ M) <=> NC4H3 (+ M)', kf=[8.300000e+10, 0.9, -363.0], kf0=[1.240000e+31, -4.72, 1871.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # Reaction 700 reaction('C4H2 + H <=> NC4H3', [1.100000e+42, -8.72, 15300.0]) # Reaction 701 pdep_arrhenius('H + NC4H3 <=> H + IC4H3', [(0.1, 'atm'), 2.470000e+17, -0.77, 3820.0], [(1.0, 'atm'), 1.270000e+18, -0.91, 5650.0], [(10.0, 'atm'), 7.280000e+13, 0.41, 5660.0], [(100.0, 'atm'), 8.920000e+23, -2.42, 13520.0]) # Reaction 702 pdep_arrhenius('H + NC4H3 <=> C2H2 + H2CC', [(0.1, 'atm'), 8.630000e+24, -3.5, 4580.0], [(1.0, 'atm'), 9.170000e+23, -3.15, 5820.0], [(10.0, 'atm'), 3.600000e+18, -1.49, 5510.0], [(100.0, 'atm'), 6.000000e+25, -3.51, 11840.0]) # Reaction 703 pdep_arrhenius('H + NC4H3 <=> C4H4', [(0.1, 'atm'), 3.070000e+54, -13.28, 10520.0], [(1.0, 'atm'), 2.320000e+46, -10.36, 9290.0], [(10.0, 'atm'), 1.560000e+37, -7.28, 7170.0], [(100.0, 'atm'), 6.210000e+30, -5.2, 5450.0]) # Reaction 704 reaction('H + NC4H3 <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 705 reaction('NC4H3 + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) # Reaction 706 reaction('NC4H3 + O <=> C2H2 + HCCO', [1.500000e+13, 0.0, 0.0]) # Reaction 707 reaction('HO2 + NC4H3 => C2H2 + HCCO + OH', [1.500000e+13, 0.0, 0.0]) # Reaction 708 reaction('CH3 + NC4H3 <=> C4H2 + CH4', [4.500000e+12, 0.0, -765.0]) # Reaction 709 reaction('CH4 + NC4H3 <=> C4H4 + CH3', [1.620000e+07, 1.59, 11406.0]) # Reaction 710 reaction('NC4H3 <=> IC4H3', [4.100000e+43, -9.49, 53000.0]) # Reaction 711 falloff_reaction('C2H + C2H2 (+ M) <=> IC4H3 (+ M)', kf=[8.300000e+10, 0.9, -363.0], kf0=[1.240000e+31, -4.72, 1871.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # Reaction 712 reaction('C4H2 + H <=> IC4H3', [1.100000e+30, -4.92, 10800.0]) # Reaction 713 pdep_arrhenius('H + IC4H3 <=> C2H2 + H2CC', [(0.1, 'atm'), 5.880000e+26, -3.95, 7700.0], [(1.0, 'atm'), 2.510000e+20, -2.02, 6890.0], [(10.0, 'atm'), 3.360000e+28, -4.28, 14620.0], [(100.0, 'atm'), 2.500000e+34, -5.86, 21760.0]) # Reaction 714 reaction('C3H3 + CH <=> H + IC4H3', [5.000000e+13, 0.0, 0.0]) # Reaction 715 reaction('H + IC4H3 <=> C4H2 + H2', [4.975000e+13, 0.0, 0.0]) # Reaction 716 reaction('IC4H3 + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) # Reaction 717 reaction('IC4H3 + O2 <=> CH2CO + HCCO', [7.860000e+16, -1.8, 0.0]) # Reaction 718 reaction('IC4H3 + O <=> H2CC + HCCO', [3.010000e+13, 0.0, 0.0]) # Reaction 719 reaction('HO2 + IC4H3 => H2CC + HCCO + OH', [3.222900e+13, 0.0, 0.0]) # Reaction 720 reaction('CH3 + IC4H3 <=> C4H2 + CH4', [7.506300e+12, 0.0, -765.0]) # Reaction 721 reaction('CH4 + IC4H3 <=> C4H4 + CH3', [3.488800e+07, 1.59, 11406.0]) # Reaction 722 falloff_reaction('C2H2 + H2CC (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.06, 1500.0], kf0=[1.400000e+60, -12.6, 11320.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # Reaction 723 pdep_arrhenius('H + IC4H3 <=> C4H4', [(0.1, 'atm'), 2.400000e+44, -9.77, 8974.0], [(1.0, 'atm'), 2.880000e+36, -7.13, 7080.0], [(10.0, 'atm'), 7.380000e+28, -4.67, 5000.0], [(100.0, 'atm'), 1.540000e+24, -3.17, 3640.0]) # Reaction 724 reaction('C4H4 + H <=> H2 + NC4H3', [6.650000e+05, 2.53, 12240.0]) # Reaction 725 reaction('C4H4 + H <=> H2 + IC4H3', [3.330000e+05, 2.53, 9240.0]) # Reaction 726 pdep_arrhenius('C2H2 + C2H3 <=> C4H4 + H', [(0.026, 'atm'), 5.307500e+14, -0.71, 6700.0], [(1.0, 'atm'), 2.123000e+18, -1.68, 10600.0], [(10.0, 'atm'), 5.201400e+16, -1.13, 11800.0], [(100.0, 'atm'), 6.114200e+20, -2.26, 15250.0]) # Reaction 727 reaction('C2H + C2H4 <=> C4H4 + H', [8.430000e+13, 0.0, 0.0]) # Reaction 728 reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 729 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # Reaction 730 reaction('C4H4 + OH <=> H2O + NC4H3', [3.100000e+07, 2.0, 3430.0]) # Reaction 731 reaction('C4H4 + OH <=> H2O + IC4H3', [1.550000e+07, 2.0, 430.0]) # Reaction 732 reaction('C4H4 + HO2 => C3H3 + HCO + OH', [6.000000e+12, 0.0, 14000.0]) # Reaction 733 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 734 pdep_arrhenius('C2H2 + C2H3 <=> NC4H5', [(0.026, 'atm'), 1.100000e+32, -7.33, 6200.0], [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0], [(100.0, 'atm'), 8.100000e+37, -7.7, 16220.0]) # Reaction 735 falloff_reaction('C4H4 + H (+ M) <=> NC4H5 (+ M)', kf=[2.282200e+10, 0.88, 1100.0], kf0=[4.385400e+44, -8.85, 900.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 736 reaction('H + NC4H5 <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # Reaction 737 pdep_arrhenius('H + NC4H5 <=> 2 C2H3', [(0.066, 'atm'), 6.150000e+26, -3.35, 13940.0], [(1.0, 'atm'), 4.450000e+31, -4.7, 18070.0], [(10.0, 'atm'), 2.700000e+32, -4.82, 21200.0], [(50.0, 'atm'), 1.690000e+25, -2.68, 19250.0]) # Reaction 738 pdep_arrhenius('H + NC4H5 <=> C3H3 + CH3', [(0.066, 'atm'), 8.360000e+30, -5.37, 5880.0], [(1.0, 'atm'), 1.700000e+34, -6.31, 8820.0], [(10.0, 'atm'), 3.260000e+46, -9.72, 19200.0], [(50.0, 'atm'), 1.300000e+23, -2.88, 9210.0]) # Reaction 739 pdep_arrhenius('H + NC4H5 <=> H + IC4H5', [(0.066, 'atm'), 1.590000e+17, -1.27, 4330.0], [(1.0, 'atm'), 8.140000e+19, -2.03, 6850.0], [(10.0, 'atm'), 5.650000e+13, -0.15, 6190.0], [(50.0, 'atm'), 1.140000e+19, -1.53, 13300.0]) # Reaction 740 reaction('NC4H5 + O <=> C2H3 + CH2CO', [3.010000e+13, 0.0, 0.0]) # Reaction 741 reaction('NC4H5 + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # Reaction 742 reaction('NC4H5 + O2 <=> CH2CHCHCHO + O', [4.049200e+11, 0.29, 11.0]) # Reaction 743 reaction('NC4H5 + O2 <=> C2H3CHO + HCO', [7.635100e+16, -1.39, 1010.0]) # Reaction 744 reaction('HO2 + NC4H5 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # Reaction 745 reaction('HO2 + NC4H5 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 746 reaction('H2O2 + NC4H5 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # Reaction 747 reaction('HCO + NC4H5 <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 748 reaction('CH3 + NC4H5 <=> C4H4 + CH4', [9.000000e+12, 0.0, -765.0]) # Reaction 749 pdep_arrhenius('NC4H5 <=> IC4H5', [(0.026, 'atm'), 1.300000e+62, -16.38, 49600.0], [(1.0, 'atm'), 1.500000e+67, -16.89, 59100.0], [(10.0, 'atm'), 2.000000e+60, -14.46, 58600.0], [(100.0, 'atm'), 3.570000e+45, -9.88, 53950.0]) # Reaction 750 pdep_arrhenius('C2H2 + C2H3 <=> IC4H5', [(0.026, 'atm'), 2.100000e+36, -8.78, 9100.0], [(1.0, 'atm'), 1.600000e+46, -10.98, 18600.0], [(10.0, 'atm'), 5.100000e+53, -12.64, 28800.0], [(100.0, 'atm'), 1.450000e+56, -12.87, 35500.0]) # Reaction 751 falloff_reaction('C4H4 + H (+ M) <=> IC4H5 (+ M)', kf=[6.544900e+10, 0.86, 1200.0], kf0=[2.517300e+46, -9.19, -200.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.4, T3=50.0, T1=90000.0, T2=90000.0)) # Reaction 752 pdep_arrhenius('H + IC4H5 <=> C3H3 + CH3', [(0.066, 'atm'), 7.950000e+11, 0.76, 330.0], [(1.0, 'atm'), 9.920000e+13, 0.16, 2145.0], [(10.0, 'atm'), 1.210000e+19, -1.3, 5410.0], [(50.0, 'atm'), 7.080000e+12, 0.62, 4520.0]) # Reaction 753 reaction('H + IC4H5 <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 754 pdep_arrhenius('2 C2H3 <=> H + IC4H5', [(0.066, 'atm'), 6.940000e+15, -1.1, 3570.0], [(1.0, 'atm'), 4.000000e+13, -0.37, 4340.0], [(10.0, 'atm'), 4.730000e+06, 1.73, 3490.0], [(50.0, 'atm'), 1.610000e+34, -6.02, 24000.0]) # Reaction 755 reaction('IC4H5 + O <=> C2H3 + CH2CO', [2.813800e+13, 0.0, 0.0]) # Reaction 756 reaction('IC4H5 + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # Reaction 757 reaction('IC4H5 + O2 <=> CH2CHO + CH2CO', [2.160000e+10, 0.0, 2500.0]) # Reaction 758 reaction('HO2 + IC4H5 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 759 reaction('HO2 + IC4H5 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # Reaction 760 reaction('H2O2 + IC4H5 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # Reaction 761 reaction('HCO + IC4H5 <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 762 reaction('CH3 + IC4H5 <=> C4H4 + CH4', [8.511200e+12, 0.0, -765.0]) # Reaction 763 reaction('C4H5-2 <=> IC4H5', [1.245800e+67, -16.89, 59100.0]) # Reaction 764 pdep_arrhenius('C4H5-2 + H <=> C3H3 + CH3', [(0.066, 'atm'), 8.369600e+17, -0.94, 3930.0], [(1.0, 'atm'), 3.124600e+24, -2.76, 9360.0], [(10.0, 'atm'), 9.857500e+26, -3.36, 13600.0], [(50.0, 'atm'), 3.040900e+31, -4.52, 19800.0]) # Reaction 765 pdep_arrhenius('C4H5-2 + H <=> C4H6-2', [(0.066, 'atm'), 1.480000e+64, -16.42, 14000.0], [(1.0, 'atm'), 4.300000e+70, -17.7, 20470.0], [(10.0, 'atm'), 1.880000e+85, -21.4, 31400.0], [(50.0, 'atm'), 9.050000e+61, -14.38, 21200.0]) # Reaction 766 reaction('C4H5-2 + O <=> CH3CO + H2CC', [3.010000e+13, 0.0, 0.0]) # Reaction 767 reaction('C4H5-2 + O2 <=> CH2CO + CH3CO', [2.160000e+10, 0.0, 2500.0]) # Reaction 768 reaction('C4H5-2 + HO2 => C2H2 + CH3CO + OH', [6.600000e+12, 0.0, 0.0]) # Reaction 769 pdep_arrhenius('2 C2H3 <=> C4H6', [(0.066, 'atm'), 1.947300e+26, -4.24, 3376.0], [(0.066, 'atm'), 4.675700e+35, -8.11, 5270.0], [(1.0, 'atm'), 2.760500e+32, -5.88, 6050.0], [(10.0, 'atm'), 1.055000e+26, -3.8, 4310.0], [(50.0, 'atm'), 3.744800e+21, -2.38, 2950.0]) # Reaction 770 reaction('C2H4 + H2CC <=> C4H6', [1.573200e+12, 0.0, 0.0]) # Reaction 771 pdep_arrhenius('C3H3 + CH3 <=> C4H6', [(0.066, 'atm'), 3.600000e+54, -13.0, 16960.0], [(1.0, 'atm'), 4.800000e+59, -14.3, 23200.0], [(10.0, 'atm'), 3.880000e+41, -8.73, 18700.0], [(50.0, 'atm'), 8.000000e+51, -11.51, 29200.0]) # Reaction 772 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # Reaction 773 pdep_arrhenius('H + NC4H5 <=> C4H6', [(0.066, 'atm'), 2.900000e+46, -10.9, 8340.0], [(1.0, 'atm'), 2.870000e+42, -9.2, 8280.0], [(10.0, 'atm'), 1.900000e+46, -10.16, 10400.0], [(50.0, 'atm'), 1.420000e+37, -7.24, 7760.0]) # Reaction 774 pdep_arrhenius('H + IC4H5 <=> C4H6', [(0.066, 'atm'), 6.070000e+53, -12.79, 11740.0], [(1.0, 'atm'), 3.900000e+32, -5.91, 5970.0], [(10.0, 'atm'), 3.880000e+37, -7.35, 8100.0], [(50.0, 'atm'), 2.220000e+30, -5.06, 5890.0]) # Reaction 775 reaction('C4H6 + H <=> H2 + NC4H5', [1.485900e+06, 2.53, 12240.0]) # Reaction 776 reaction('C4H6 + H <=> H2 + IC4H5', [5.025200e+05, 2.53, 9240.0]) # Reaction 777 reaction('C4H6 + H <=> CH3 + PC3H4', [2.000000e+12, 0.0, 7000.0]) # Reaction 778 reaction('C4H6 + H <=> AC3H4 + CH3', [1.874400e+12, 0.0, 7000.0]) # Reaction 779 reaction('C2H3 + C2H4 <=> C4H6 + H', [1.673300e+05, 2.14, 2740.0]) # Reaction 780 reaction('C4H6 + O <=> NC4H5 + OH', [8.193000e+06, 1.9, 3740.0]) # Reaction 781 reaction('C4H6 + O <=> IC4H5 + OH', [7.500000e+06, 1.9, 3740.0]) # Reaction 782 reaction('C4H6 + O <=> CH3CHCHCO + H', [1.500000e+08, 1.45, -860.0]) # Reaction 783 reaction('C4H6 + O <=> CH2CHCHCHO + H', [4.500000e+08, 1.45, -860.0]) # Reaction 784 reaction('C4H6 + OH <=> H2O + NC4H5', [7.274200e+06, 2.0, 3430.0]) # Reaction 785 reaction('C4H6 + OH <=> H2O + IC4H5', [2.132800e+06, 2.0, 430.0]) # Reaction 786 reaction('C4H6 + HO2 <=> C2H3COCH3 + OH', [6.788800e+12, 0.0, 14000.0]) # Reaction 787 reaction('C2H3 + C2H3CHO <=> C4H6 + HCO', [2.800000e+21, -2.44, 14720.0]) # Reaction 788 reaction('C2H3 + C3H6 <=> C4H6 + CH3', [7.230000e+11, 0.0, 5000.0]) # Reaction 789 reaction('C4H6 + CH3 <=> CH4 + NC4H5', [2.186400e+14, 0.0, 22800.0]) # Reaction 790 reaction('C4H6 + CH3 <=> CH4 + IC4H5', [1.000000e+14, 0.0, 19800.0]) # Reaction 791 reaction('C2H3 + C4H6 <=> C2H4 + NC4H5', [5.000000e+13, 0.0, 22800.0]) # Reaction 792 reaction('C2H3 + C4H6 <=> C2H4 + IC4H5', [2.500000e+13, 0.0, 19800.0]) # Reaction 793 reaction('C3H3 + C4H6 <=> AC3H4 + NC4H5', [1.000000e+13, 0.0, 22500.0]) # Reaction 794 reaction('C3H3 + C4H6 <=> AC3H4 + IC4H5', [5.000000e+12, 0.0, 19500.0]) # Reaction 795 reaction('C3H5 + C4H6 <=> C3H6 + NC4H5', [1.000000e+13, 0.0, 22500.0]) # Reaction 796 reaction('C3H5 + C4H6 <=> C3H6 + IC4H5', [5.000000e+12, 0.0, 19500.0]) # Reaction 797 pdep_arrhenius('2 C2H3 <=> C4H612', [(1.0, 'atm'), 2.800000e+39, -9.06, 7300.0], [(10.0, 'atm'), 4.410000e+31, -6.46, 6210.0], [(50.0, 'atm'), 1.600000e+18, -2.18, 3110.0]) # Reaction 798 pdep_arrhenius('C3H3 + CH3 <=> C4H612', [(0.066, 'atm'), 1.310300e+44, -9.88, 8350.0], [(1.0, 'atm'), 2.694600e+48, -11.0, 10860.0], [(10.0, 'atm'), 1.743500e+26, -3.96, 4100.0], [(50.0, 'atm'), 3.381400e+14, -0.22, 675.0]) # Reaction 799 pdep_arrhenius('H + NC4H5 <=> C4H612', [(0.066, 'atm'), 2.600000e+46, -12.13, 7550.0], [(1.0, 'atm'), 4.330000e+34, -7.59, 5365.0], [(10.0, 'atm'), 5.200000e+29, -5.79, 5450.0], [(50.0, 'atm'), 2.000000e+22, -3.33, 4500.0]) # Reaction 800 pdep_arrhenius('H + IC4H5 <=> C4H612', [(0.066, 'atm'), 7.820000e+44, -11.0, 6100.0], [(1.0, 'atm'), 1.060000e+50, -12.2, 8390.0], [(10.0, 'atm'), 1.620000e+53, -12.8, 10700.0], [(50.0, 'atm'), 5.810000e+18, -1.46, 2090.0]) # Reaction 801 reaction('C4H612 <=> C4H6', [2.500000e+13, 0.0, 63000.0]) # Reaction 802 reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) # Reaction 803 reaction('C4H612 + H <=> H2 + IC4H5', [1.700000e+05, 2.5, 2490.0]) # Reaction 804 reaction('C4H612 + H <=> AC3H4 + CH3', [2.000000e+13, 0.0, 2000.0]) # Reaction 805 reaction('C4H612 + H <=> CH3 + PC3H4', [2.000000e+13, 0.0, 2000.0]) # Reaction 806 reaction('C4H612 + O <=> C2H4 + CH2CO', [1.200000e+08, 1.65, 327.0]) # Reaction 807 reaction('C4H612 + O <=> IC4H5 + OH', [1.800000e+11, 0.7, 5880.0]) # Reaction 808 reaction('C4H612 + OH <=> H2O + IC4H5', [3.100000e+06, 2.0, -298.0]) # Reaction 809 reaction('C4H612 + HO2 <=> H2O2 + IC4H5', [2.700000e+04, 2.5, 12340.0]) # Reaction 810 reaction('C4H612 + HO2 => C2H4 + CH2CO + OH', [1.000000e+12, 0.0, 14000.0]) # Reaction 811 reaction('C4H612 + CH3 <=> CH4 + IC4H5', [7.000000e+13, 0.0, 18500.0]) # Reaction 812 reaction('C2H3 + C4H612 <=> C2H4 + IC4H5', [2.210000e+00, 3.5, 4690.0]) # Reaction 813 pdep_arrhenius('C3H3 + CH3 <=> C4H6-2', [(0.066, 'atm'), 1.000000e+71, -17.5, 23650.0], [(1.0, 'atm'), 1.740000e+36, -7.07, 7425.0], [(10.0, 'atm'), 3.490000e+40, -8.03, 12350.0], [(50.0, 'atm'), 2.320000e+21, -2.36, 2930.0]) # Reaction 814 reaction('C4H6-2 <=> C4H6', [2.771400e+13, 0.0, 65000.0]) # Reaction 815 reaction('C4H6-2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # Reaction 816 reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) # Reaction 817 reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) # Reaction 818 reaction('C4H6-2 + H <=> CH3 + PC3H4', [2.600000e+05, 2.5, 1000.0]) # Reaction 819 reaction('C4H6-2 + O => C2H3 + CH3 + CO', [2.000000e+13, 0.0, 1659.0]) # Reaction 820 reaction('C4H6-2 + OH <=> C4H5-2 + H2O', [9.840000e+12, 0.0, 483.0]) # Reaction 821 reaction('C4H6-2 + HO2 <=> C4H5-2 + H2O2', [1.800000e+04, 2.5, 12340.0]) # Reaction 822 reaction('C4H6-2 + HO2 => C2H3 + CH3 + CO + OH', [3.000000e+12, 0.0, 19000.0]) # Reaction 823 reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) # Reaction 824 reaction('C2H3 + C4H6-2 <=> C2H4 + C4H5-2', [4.420000e+00, 3.5, 4690.0]) # Reaction 825 reaction('CH3CHCHCHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # Reaction 826 reaction('CH3CHCHCHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) # Reaction 827 reaction('CH3CHCHCHO + H <=> CH3CHCHCO + H2', [1.000000e+05, 2.5, 2490.0]) # Reaction 828 reaction('CH3CHCHCHO + H <=> C2H3CHO + CH3', [4.000000e+21, -2.39, 11180.0]) # Reaction 829 reaction('CH3CHCHCHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # Reaction 830 reaction('CH3CHCHCHO + O => C3H5 + CO + OH', [1.500000e+13, 0.0, 1979.0]) # Reaction 831 reaction('CH3CHCHCHO + OH <=> CH2CHCHCHO + H2O', [1.650000e+07, 1.8, 954.0]) # Reaction 832 reaction('CH3CHCHCHO + OH <=> CH3CHCHCO + H2O', [1.020000e+13, 0.0, 0.0]) # Reaction 833 reaction('CH3CHCHCHO + HO2 => C3H5 + CO + H2O2', [1.010000e+12, 0.0, 11920.0]) # Reaction 834 reaction('CH3 + CH3CHCHCHO <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) # Reaction 835 reaction('CH3 + CH3CHCHCHO <=> CH3CHCHCO + CH4', [1.100000e+00, 3.05, 5675.0]) # Reaction 836 reaction('C2H3 + CH3CHCHCHO <=> C2H4 + CH2CHCHCHO', [2.210000e+00, 3.5, 4682.0]) # Reaction 837 reaction('C2H3 + CH3CHCHCHO <=> C2H4 + CH3CHCHCO', [1.110000e+00, 3.5, 4682.0]) # Reaction 838 reaction('CH3CHCHCO <=> C3H5 + CO', [1.000000e+14, 0.0, 30000.0]) # Reaction 839 reaction('CH3CHCHCO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Reaction 840 reaction('CH2CHCHCHO <=> C3H5 + CO', [1.000000e+14, 0.0, 25000.0]) # Reaction 841 reaction('CH2CHCHCHO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Reaction 842 pdep_arrhenius('C4H6 + H <=> C4H7', [(0.1, 'atm'), 6.562200e+52, -12.09, 17600.0], [(1.0, 'atm'), 4.127600e+45, -9.7, 15990.0], [(10.0, 'atm'), 4.745700e+35, -6.57, 12580.0], [(100.0, 'atm'), 1.749900e+15, -0.44, 3520.0]) # Reaction 843 pdep_arrhenius('C4H7 + H <=> C3H5 + CH3', [(0.1, 'atm'), 2.510000e+32, -5.0, 13200.0], [(1.0, 'atm'), 1.129500e+33, -5.1, 16460.0], [(10.0, 'atm'), 7.843800e+43, -8.11, 26400.0], [(100.0, 'atm'), 9.684500e+36, -6.0, 26260.0]) # Reaction 844 reaction('C4H7 + H <=> C4H6 + H2', [1.800000e+12, 0.0, 0.0]) # Reaction 845 reaction('C4H7 + O <=> C3H5 + CH2O', [4.420000e+13, 0.0, 0.0]) # Reaction 846 reaction('C4H7 + OH <=> C4H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 847 reaction('C4H7 + O2 <=> C4H6 + HO2', [5.854100e+10, 0.0, 0.0]) # Reaction 848 reaction('C4H7 + HO2 => C3H5 + CH2O + OH', [2.738800e+13, 0.0, 0.0]) # Reaction 849 reaction('C4H7 + HCO <=> C4H81 + CO', [6.000000e+13, 0.0, 0.0]) # Reaction 850 reaction('C4H7 + CH3 <=> C4H6 + CH4', [1.215400e+13, 0.0, 0.0]) # Reaction 851 falloff_reaction('AC3H4 + CH3 (+ M) <=> IC4H7 (+ M)', kf=[5.537300e+03, 2.92, 7448.0], kf0=[1.436100e+89, -21.18, 42000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=2.3, T3=1196.0, T1=466.0, T2=689.0)) # Reaction 852 pdep_arrhenius('H + IC4H7 <=> C3H5 + CH3', [(0.1, 'atm'), 5.400000e+42, -8.0, 24250.0], [(1.0, 'atm'), 4.600000e+47, -9.16, 33400.0], [(10.0, 'atm'), 2.000000e+59, -12.3, 48100.0], [(100.0, 'atm'), 2.000000e+05, 3.0, 18000.0]) # Reaction 853 reaction('H + IC4H7 => C4H612 + H2', [1.410000e+07, 1.72, 10790.0]) # Reaction 854 reaction('H + IC4H7 <=> AC3H4 + CH4', [1.232000e+03, 3.035, 2582.0]) # Reaction 855 reaction('IC4H7 + O <=> CH2O + CH3CCH2', [9.665300e+13, 0.0, 0.0]) # Reaction 856 reaction('IC4H7 + OH <=> CH2OH + CH3CCH2', [2.000000e+13, 0.0, 12000.0]) # Reaction 857 pdep_arrhenius('IC4H7 + O2 => AC3H4 + CH2O + OH', [(10.0e-05, 'atm'), 7.035900e+29, -5.32, 26224.0], [(0.001, 'atm'), 6.687400e+29, -5.31, 26201.0], [(0.01, 'atm'), 3.335400e+30, -5.51, 26575.0], [(0.079, 'atm'), 1.783900e+36, -7.09, 31267.0], [(0.1, 'atm'), 1.676000e+36, -7.07, 31462.0], [(1.0, 'atm'), 1.136700e+34, -6.31, 33120.0], [(10.0, 'atm'), 8.877800e+27, -4.38, 33960.0]) # Reaction 858 reaction('HO2 + IC4H7 <=> CH2O + CH3CCH2 + OH', [7.989000e+12, 0.0, 0.0]) # Reaction 859 pdep_arrhenius('IC4H7-1 <=> IC4H7', [(0.1, 'atm'), 6.107000e+54, -14.51, 50720.0], [(1.0, 'atm'), 2.349000e+51, -13.0, 50220.0], [(10.0, 'atm'), 4.557000e+48, -11.71, 50620.0], [(100.0, 'atm'), 5.168000e+43, -9.82, 50320.0]) # Reaction 860 pdep_arrhenius('CH3 + PC3H4 <=> IC4H7-1', [(0.1, 'atm'), 1.400000e+32, -7.14, 10000.0], [(1.0, 'atm'), 3.200000e+35, -7.76, 13300.0], [(10.0, 'atm'), 2.400000e+38, -8.21, 17100.0], [(100.0, 'atm'), 1.400000e+39, -8.06, 20200.0]) # Reaction 861 pdep_arrhenius('H + IC4H7-1 <=> H + IC4H7', [(0.01, 'atm'), 3.470000e+16, -0.84, 711.0], [(0.01, 'atm'), 4.530000e+02, 2.94, -4342.0], [(0.1, 'atm'), 1.470000e+21, -2.26, 3180.0], [(0.1, 'atm'), 3.310000e+11, 0.59, -749.0], [(1.0, 'atm'), 1.750000e+30, -4.82, 10284.0], [(1.0, 'atm'), 1.590000e+13, 0.16, 963.0], [(10.0, 'atm'), 7.230000e+28, -4.17, 13614.0], [(10.0, 'atm'), 1.240000e+10, 0.98, 842.0], [(100.0, 'atm'), 3.740000e+28, -3.92, 18561.0], [(100.0, 'atm'), 1.360000e+06, 2.06, 447.0]) # Reaction 862 pdep_arrhenius('H + IC4H7-1 <=> CH3 + CH3CCH2', [(0.01, 'atm'), 1.430000e+16, -0.59, 4573.0], [(0.01, 'atm'), 4.310000e+13, -0.01, 435.0], [(0.1, 'atm'), 1.760000e+15, -0.314, 3087.0], [(0.1, 'atm'), 9.210000e+13, -0.22, 782.0], [(1.0, 'atm'), 2.090000e+22, -2.34, 8157.0], [(1.0, 'atm'), 9.240000e+09, 1.12, 844.0], [(10.0, 'atm'), 1.760000e+25, -3.01, 13177.0], [(10.0, 'atm'), 4.400000e+08, 1.41, 1351.0], [(100.0, 'atm'), 9.720000e+30, -4.44, 22834.0], [(100.0, 'atm'), 6.460000e+12, 0.22, 5469.0]) # Reaction 863 reaction('IC4H7-1 + O <=> C3H6 + HCO', [6.000000e+13, 0.0, 0.0]) # Reaction 864 reaction('IC4H7-1 + OH => C3H6 + H + HCO', [5.000000e+12, 0.0, 0.0]) # Reaction 865 reaction('HCO + IC4H7-1 <=> CO + IC4H8', [9.000000e+13, 0.0, 0.0]) # Reaction 866 reaction('HO2 + IC4H7-1 => C3H6 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 867 pdep_arrhenius('C2H3 + C2H5 <=> C4H81', [(0.1, 'atm'), 8.850000e+52, -13.2, 10300.0], [(1.0, 'atm'), 1.030000e+51, -12.2, 11630.0], [(10.0, 'atm'), 6.300000e+40, -8.73, 9000.0], [(100.0, 'atm'), 2.200000e+27, -4.43, 4850.0]) # Reaction 868 pdep_arrhenius('C3H5 + CH3 <=> C4H81', [(0.1, 'atm'), 3.048800e+41, -8.84, 9250.0], [(1.0, 'atm'), 6.463500e+31, -5.75, 6250.0], [(10.0, 'atm'), 1.230600e+23, -3.0, 3350.0], [(100.0, 'atm'), 1.308200e+17, -1.14, 1290.0]) # Reaction 869 pdep_arrhenius('C4H7 + H <=> C4H81', [(0.1, 'atm'), 2.400000e+47, -10.6, 10200.0], [(1.0, 'atm'), 1.540000e+39, -7.84, 8230.0], [(10.0, 'atm'), 2.300000e+28, -4.4, 4735.0], [(100.0, 'atm'), 3.520000e+20, -1.95, 2160.0]) # Reaction 870 reaction('C4H81 + H <=> C2H4 + C2H5', [8.000000e+21, -2.39, 11180.0]) # Reaction 871 reaction('C4H81 + H <=> C3H6 + CH3', [1.835100e+22, -2.39, 11180.0]) # Reaction 872 reaction('C4H81 + H <=> C4H7 + H2', [8.040000e+06, 2.11, 3380.0]) # Reaction 873 reaction('C4H81 + O <=> HCO + NC3H7', [3.300000e+08, 1.45, -402.0]) # Reaction 874 reaction('C4H81 + O <=> C4H7 + OH', [1.500000e+13, 0.0, 5760.0], options='duplicate') # Reaction 875 reaction('C4H81 + O <=> C4H7 + OH', [2.600000e+13, 0.0, 4470.0], options='duplicate') # Reaction 876 reaction('C4H81 + OH <=> C4H7 + H2O', [4.200000e+05, 2.4, -932.0]) # Reaction 877 reaction('C4H81 + O2 <=> C4H7 + HO2', [1.260000e+12, 0.0, 34900.0]) # Reaction 878 reaction('C4H81 + HO2 <=> C4H7 + H2O2', [3.910000e-01, 3.97, 11702.0]) # Reaction 879 reaction('C4H81 + HO2 => HCO + NC3H7 + OH', [1.690000e+10, 0.51, 16606.0]) # Reaction 880 reaction('C4H81 + CH3 <=> C4H7 + CH4', [1.610000e+02, 3.12, 5813.0]) # Reaction 881 reaction('C4H81 <=> C4H82', [2.420000e+15, -0.22, 70770.0]) # Reaction 882 pdep_arrhenius('C4H7 + H <=> C4H82', [(0.1, 'atm'), 2.800000e+39, -8.0, 8330.0], [(1.0, 'atm'), 2.400000e+28, -4.4, 4825.0], [(10.0, 'atm'), 1.040000e+20, -1.8, 2000.0], [(100.0, 'atm'), 5.400000e+15, -0.44, 500.0]) # Reaction 883 pdep_arrhenius('H + IC4H7 <=> C4H82', [(0.1, 'atm'), 1.890000e+28, -4.17, 11940.0], [(1.0, 'atm'), 6.600000e+32, -5.3, 18600.0], [(10.0, 'atm'), 1.820000e+30, -4.42, 21100.0], [(100.0, 'atm'), 4.000000e+29, -4.23, 24160.0]) # Reaction 884 reaction('C4H82 + H <=> C4H7 + H2', [4.860000e+06, 2.28, 4320.0]) # Reaction 885 reaction('C4H82 + H <=> C3H6 + CH3', [1.443400e+22, -2.39, 11180.0]) # Reaction 886 reaction('C4H82 + O <=> C2H4 + CH3CHO', [2.400000e+08, 1.65, 327.0]) # Reaction 887 reaction('C4H82 + O <=> C4H7 + OH', [5.000000e+13, 0.0, 4500.0]) # Reaction 888 reaction('C4H82 + OH <=> C4H7 + H2O', [3.880000e+06, 2.23, 1073.0]) # Reaction 889 reaction('C4H82 + O2 <=> C4H7 + HO2', [4.000000e+12, 0.0, 37760.0]) # Reaction 890 reaction('C4H82 + HO2 <=> C4H7 + H2O2', [3.450000e-01, 4.0, 12103.0]) # Reaction 891 reaction('C4H82 + HO2 => C2H4 + CH3CHO + OH', [1.790000e+08, 1.25, 12370.0]) # Reaction 892 reaction('C4H82 + CH3 <=> C4H7 + CH4', [2.765700e+02, 3.24, 7010.0]) # Reaction 893 pdep_arrhenius('H + IC4H7 <=> IC4H8', [(0.1, 'atm'), 1.858200e+35, -6.6, 7000.0], [(1.0, 'atm'), 6.570700e+25, -3.6, 3970.0], [(10.0, 'atm'), 1.024900e+19, -1.47, 1655.0], [(100.0, 'atm'), 3.639700e+15, -0.4, 450.0]) # Reaction 894 pdep_arrhenius('H + IC4H7-1 <=> IC4H8', [(0.01, 'atm'), 5.820000e+56, -14.28, 16407.0], [(0.01, 'atm'), 1.950000e+45, -11.4, 6309.0], [(0.1, 'atm'), 1.240000e+62, -15.22, 19112.0], [(0.1, 'atm'), 2.650000e+48, -11.75, 7584.0], [(1.0, 'atm'), 3.770000e+60, -14.24, 20603.0], [(1.0, 'atm'), 4.280000e+42, -9.54, 6789.0], [(10.0, 'atm'), 9.100000e+56, -12.74, 22284.0], [(10.0, 'atm'), 4.440000e+34, -6.79, 5170.0], [(100.0, 'atm'), 6.390000e+49, -10.35, 21902.0], [(100.0, 'atm'), 5.110000e+26, -4.13, 3313.0], [(1000.0, 'atm'), 1.420000e+14, -0.06, 24.0], [(1000.0, 'atm'), 4.420000e+11, 0.65, -306.0]) # Reaction 895 pdep_arrhenius('CH3 + CH3CCH2 <=> IC4H8', [(0.01, 'atm'), 2.144800e+61, -14.91, 19559.0], [(0.01, 'atm'), 4.200800e+46, -11.15, 7332.0], [(0.1, 'atm'), 8.323700e+58, -13.81, 20442.0], [(0.1, 'atm'), 3.178400e+40, -8.97, 6234.0], [(1.0, 'atm'), 1.082400e+56, -12.62, 21930.0], [(1.0, 'atm'), 8.045900e+33, -6.71, 4848.0], [(10.0, 'atm'), 8.557100e+50, -10.88, 22198.0], [(10.0, 'atm'), 2.533800e+27, -4.53, 3329.0], [(100.0, 'atm'), 2.300400e+48, -9.9, 24315.0], [(100.0, 'atm'), 6.001100e+23, -3.31, 2522.0]) # Reaction 896 reaction('H + IC4H8 <=> H2 + IC4H7', [4.470400e+03, 3.08, 3540.0]) # Reaction 897 reaction('H + IC4H8 <=> H2 + IC4H7-1', [8.691000e+02, 3.247, 12170.0]) # Reaction 898 pdep_arrhenius('H + IC4H8 <=> C3H6 + CH3', [(0.01, 'atm'), 4.391900e+13, 0.06, 6944.0], [(0.1, 'atm'), 1.151700e+16, -0.6, 9117.0], [(1.0, 'atm'), 6.168200e+16, -0.75, 10970.0], [(10.0, 'atm'), 5.953500e+13, 0.22, 11560.0], [(100.0, 'atm'), 1.239500e+06, 2.54, 10350.0], [(1000.0, 'atm'), 1.561600e-05, 5.77, 7702.0]) # Reaction 899 reaction('IC4H8 + O => CH2CO + 2 CH3', [1.200000e+08, 1.65, 327.0]) # Reaction 900 reaction('IC4H8 + O <=> HCO + IC3H7', [3.726300e+07, 1.65, -972.0]) # Reaction 901 reaction('IC4H8 + O <=> IC4H7 + OH', [2.900000e+05, 2.5, 3640.0]) # Reaction 902 reaction('IC4H8 + O <=> IC4H7-1 + OH', [1.200000e+11, 0.7, 8959.1]) # Reaction 903 reaction('IC4H8 + OH <=> H2O + IC4H7', [3.656800e+07, 1.77, 271.4]) # Reaction 904 reaction('IC4H8 + OH <=> H2O + IC4H7-1', [1.250000e+06, 2.16, 1414.0]) # Reaction 905 reaction('IC4H8 + O2 <=> HO2 + IC4H7', [9.725700e+17, -1.156, 45132.0]) # Reaction 906 reaction('IC4H8 + O2 <=> HO2 + IC4H7-1', [2.000000e+13, 0.0, 62270.0]) # Reaction 907 reaction('HO2 + IC4H8 <=> H2O2 + IC4H7', [2.920000e-01, 4.12, 12800.0]) # Reaction 908 reaction('HO2 + IC4H8 <=> H2O2 + IC4H7-1', [9.570000e+02, 3.059, 20799.0]) # Reaction 909 reaction('HO2 + IC4H8 => CH2CO + 2 CH3 + OH', [5.300000e+04, 2.1, 11797.0]) # Reaction 910 reaction('CH3 + IC4H8 <=> CH4 + IC4H7', [1.359100e+02, 3.22, 7035.0]) # Reaction 911 reaction('CH3 + IC4H8 <=> CH4 + IC4H7-1', [7.190000e+02, 2.938, 13913.0]) # Reaction 912 reaction('IC4H8 <=> C4H81', [5.796500e+14, -0.23, 77360.0]) # Reaction 913 reaction('IC4H8 <=> C4H82', [3.700500e+14, -0.22, 76710.0]) # Reaction 914 falloff_reaction('C4H81 + H (+ M) <=> NC4H9 (+ M)', kf=[2.500000e+11, 0.51, 2620.0], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) # Reaction 915 falloff_reaction('C2H4 + C2H5 (+ M) <=> NC4H9 (+ M)', kf=[1.320000e+04, 2.48, 6130.0], kf0=[1.240000e+46, -9.5, 9910.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.731, T3=6945.0, T1=165.0, T2=9855.0)) # Reaction 916 falloff_reaction('H + NC4H9 (+ M) <=> C4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.100000e+107, -28.15, 27410.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 917 reaction('H + NC4H9 <=> 2 C2H5', [3.700000e+24, -2.92, 12505.0]) # Reaction 918 reaction('H + NC4H9 <=> C4H81 + H2', [1.800000e+12, 0.0, 0.0]) # Reaction 919 reaction('NC4H9 + O <=> CH2O + NC3H7', [9.600000e+13, 0.0, 0.0]) # Reaction 920 reaction('NC4H9 + OH <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # Reaction 921 reaction('NC4H9 + O2 <=> C4H81 + HO2', [2.700000e+11, 0.0, 0.0]) # Reaction 922 reaction('HO2 + NC4H9 => CH2O + NC3H7 + OH', [2.252800e+13, 0.0, 0.0]) # Reaction 923 reaction('HCO + NC4H9 <=> C4H10 + CO', [9.000000e+13, 0.0, 0.0]) # Reaction 924 reaction('CH3 + NC4H9 <=> C4H81 + CH4', [1.100000e+13, 0.0, 0.0]) # Reaction 925 falloff_reaction('C4H81 + H (+ M) <=> SC4H9 (+ M)', kf=[4.516600e+11, 0.51, 1230.0], kf0=[1.810900e+53, -11.1, 5700.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) # Reaction 926 falloff_reaction('C4H82 + H (+ M) <=> SC4H9 (+ M)', kf=[5.000000e+11, 0.51, 2620.0], kf0=[1.700000e+53, -11.1, 5700.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) # Reaction 927 falloff_reaction('C3H6 + CH3 (+ M) <=> SC4H9 (+ M)', kf=[1.760000e+04, 2.48, 6130.0], kf0=[2.310000e+28, -4.27, 1831.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.565, T3=60000.0, T1=534.2, T2=3007.0)) # Reaction 928 falloff_reaction('H + SC4H9 (+ M) <=> C4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.100000e+107, -28.15, 27410.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 929 reaction('H + SC4H9 <=> 2 C2H5', [1.400000e+28, -3.94, 15916.0]) # Reaction 930 reaction('H + SC4H9 <=> C4H81 + H2', [3.200000e+12, 0.0, 0.0]) # Reaction 931 reaction('H + SC4H9 <=> C4H82 + H2', [2.100000e+12, 0.0, 0.0]) # Reaction 932 reaction('O + SC4H9 <=> C2H5 + CH3CHO', [9.600000e+13, 0.0, 0.0]) # Reaction 933 reaction('OH + SC4H9 <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # Reaction 934 reaction('OH + SC4H9 <=> C4H82 + H2O', [1.600000e+13, 0.0, 0.0]) # Reaction 935 reaction('O2 + SC4H9 <=> C4H81 + HO2', [5.100000e+10, 0.0, 0.0]) # Reaction 936 reaction('O2 + SC4H9 <=> C4H82 + HO2', [1.200000e+11, 0.0, 0.0]) # Reaction 937 reaction('HO2 + SC4H9 => C2H5 + CH3CHO + OH', [2.400000e+13, 0.0, 0.0]) # Reaction 938 reaction('HCO + SC4H9 <=> C4H10 + CO', [1.200000e+14, 0.0, 0.0]) # Reaction 939 reaction('CH3 + SC4H9 <=> C4H81 + CH4', [2.200000e+14, -0.68, 0.0]) # Reaction 940 reaction('CH3 + SC4H9 <=> C4H82 + CH4', [1.500000e+14, -0.68, 0.0]) # Reaction 941 falloff_reaction('H + IC4H8 (+ M) <=> IC4H9 (+ M)', kf=[6.250000e+11, 0.51, 2620.0], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) # Reaction 942 falloff_reaction('C3H6 + CH3 (+ M) <=> IC4H9 (+ M)', kf=[1.890000e+03, 2.67, 6830.0], kf0=[1.300000e+28, -4.27, 2431.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.565, T3=60000.0, T1=534.2, T2=3007.0)) # Reaction 943 falloff_reaction('H + IC4H9 (+ M) <=> IC4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.100000e+107, -28.15, 27410.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 944 reaction('H + IC4H9 <=> CH3 + IC3H7', [1.900000e+35, -5.83, 22470.0]) # Reaction 945 reaction('H + IC4H9 <=> H2 + IC4H8', [9.000000e+11, 0.0, 0.0]) # Reaction 946 reaction('IC4H9 + O <=> CH2O + IC3H7', [9.600000e+13, 0.0, 0.0]) # Reaction 947 reaction('IC4H9 + OH <=> H2O + IC4H8', [1.200000e+13, 0.0, 0.0]) # Reaction 948 reaction('IC4H9 + O2 <=> HO2 + IC4H8', [2.400000e+10, 0.0, 0.0]) # Reaction 949 reaction('HO2 + IC4H9 => CH2O + IC3H7 + OH', [2.410000e+13, 0.0, 0.0]) # Reaction 950 reaction('HCO + IC4H9 <=> CO + IC4H10', [3.600000e+13, 0.0, 0.0]) # Reaction 951 reaction('CH3 + IC4H9 <=> CH4 + IC4H8', [6.000000e+12, -0.32, 0.0]) # Reaction 952 falloff_reaction('TC4H9 (+ M) <=> H + IC4H8 (+ M)', kf=[5.660000e+11, 0.7, 36570.0], kf0=[1.900000e+41, -7.36, 36630.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H6:3.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2O:6.0', falloff=Troe(A=0.293, T3=649.0, T1=60000.0, T2=3426.0)) # Reaction 953 falloff_reaction('H + TC4H9 (+ M) <=> IC4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.100000e+107, -28.15, 27410.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7') # Reaction 954 reaction('H + TC4H9 <=> CH3 + IC3H7', [2.600000e+36, -6.12, 25640.0]) # Reaction 955 reaction('H + TC4H9 <=> H2 + IC4H8', [5.420000e+12, 0.0, 0.0]) # Reaction 956 reaction('O + TC4H9 <=> IC4H8 + OH', [1.800000e+14, 0.0, 0.0]) # Reaction 957 reaction('O + TC4H9 <=> CH3 + CH3COCH3', [1.800000e+14, 0.0, 0.0]) # Reaction 958 reaction('OH + TC4H9 <=> H2O + IC4H8', [1.800000e+13, 0.0, 0.0]) # Reaction 959 reaction('O2 + TC4H9 <=> HO2 + IC4H8', [4.800000e+11, 0.0, 0.0]) # Reaction 960 reaction('HO2 + TC4H9 => CH3 + CH3COCH3 + OH', [1.800000e+13, 0.0, 0.0]) # Reaction 961 reaction('HCO + TC4H9 <=> CO + IC4H10', [6.000000e+13, 0.0, 0.0]) # Reaction 962 reaction('CH3 + TC4H9 <=> CH4 + IC4H8', [3.800000e+15, -1.0, 0.0]) # Reaction 963 falloff_reaction('CH3 + NC3H7 (+ M) <=> C4H10 (+ M)', kf=[2.098300e+14, -0.32, 0.0], kf0=[2.913700e+61, -13.24, 6000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=1434.0, T2=5329.0)) # Reaction 964 falloff_reaction('2 C2H5 (+ M) <=> C4H10 (+ M)', kf=[9.130300e+14, -0.5, 0.0], kf0=[3.168900e+61, -13.42, 6000.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=1.0, T3=1000.0, T1=1434.0, T2=5329.0)) # Reaction 965 reaction('C4H10 + H <=> H2 + NC4H9', [9.200000e+05, 2.54, 6756.0]) # Reaction 966 reaction('C4H10 + H <=> H2 + SC4H9', [1.613100e+06, 2.4, 4471.0]) # Reaction 967 reaction('C4H10 + O <=> NC4H9 + OH', [5.154800e+06, 2.4, 5500.0]) # Reaction 968 reaction('C4H10 + O <=> OH + SC4H9', [3.963000e+05, 2.6, 2580.0]) # Reaction 969 reaction('C4H10 + OH <=> H2O + NC4H9', [3.606400e+07, 1.8, 954.0]) # Reaction 970 reaction('C4H10 + OH <=> H2O + SC4H9', [3.922500e+06, 2.0, -596.0]) # Reaction 971 reaction('C4H10 + O2 <=> HO2 + NC4H9', [4.000000e+13, 0.0, 50930.0]) # Reaction 972 reaction('C4H10 + O2 <=> HO2 + SC4H9', [8.000000e+13, 0.0, 47590.0]) # Reaction 973 reaction('C4H10 + HO2 <=> H2O2 + NC4H9', [4.760000e+04, 2.55, 16490.0]) # Reaction 974 reaction('C4H10 + HO2 <=> H2O2 + SC4H9', [2.041200e+04, 2.6, 13910.0]) # Reaction 975 reaction('C4H10 + CH3 <=> CH4 + NC4H9', [2.354000e+03, 2.98, 10900.0]) # Reaction 976 reaction('C4H10 + CH3 <=> CH4 + SC4H9', [1.520900e+03, 2.84, 8600.0]) # Reaction 977 reaction('C2H3 + C4H10 <=> C2H4 + NC4H9', [7.310000e+02, 3.03, 6144.0]) # Reaction 978 reaction('C2H3 + C4H10 <=> C2H4 + SC4H9', [4.880000e+02, 3.03, 4644.0]) # Reaction 979 falloff_reaction('CH3 + IC3H7 (+ M) <=> IC4H10 (+ M)', kf=[4.978900e+15, -0.68, 0.0], kf0=[4.483200e+61, -13.33, 3903.0], efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H5OH:4.0 C2H6:3.0 C3H6:4.0 C3H8:4.0 CH2O:2.5 CH3OH:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', falloff=Troe(A=0.931, T3=60000.0, T1=1265.0, T2=5470.0)) # Reaction 980 reaction('H + IC4H10 <=> H2 + IC4H9', [1.427000e+06, 2.54, 6760.0]) # Reaction 981 reaction('H + IC4H10 <=> H2 + TC4H9', [5.283800e+05, 2.4, 2580.0]) # Reaction 982 reaction('IC4H10 + O <=> IC4H9 + OH', [4.300000e+05, 2.5, 3640.0]) # Reaction 983 reaction('IC4H10 + O <=> OH + TC4H9', [1.570000e+05, 2.5, 1110.0]) # Reaction 984 reaction('IC4H10 + OH <=> H2O + IC4H9', [2.170500e+08, 1.53, 775.0]) # Reaction 985 reaction('IC4H10 + OH <=> H2O + TC4H9', [5.730000e+10, 0.51, 64.0]) # Reaction 986 reaction('HO2 + IC4H10 <=> H2O2 + IC4H9', [3.000000e+04, 2.55, 15500.0]) # Reaction 987 reaction('HO2 + IC4H10 <=> H2O2 + TC4H9', [3.600000e+03, 2.55, 10500.0]) # Reaction 988 reaction('IC4H10 + O2 <=> HO2 + IC4H9', [4.000000e+13, 0.0, 50900.0]) # Reaction 989 reaction('IC4H10 + O2 <=> HO2 + TC4H9', [1.000000e+13, 0.0, 48200.0]) # Reaction 990 reaction('CH3 + IC4H10 <=> CH4 + IC4H9', [8.100000e+02, 3.01, 10800.0]) # Reaction 991 reaction('CH3 + IC4H10 <=> CH4 + TC4H9', [1.250000e+03, 2.75, 7000.0]) # Reaction 992 reaction('C2H3 + IC4H10 <=> C2H4 + IC4H9', [1.100000e+03, 3.03, 6144.0]) # Reaction 993 reaction('C2H3 + IC4H10 <=> C2H4 + TC4H9', [9.000000e-01, 3.46, 2603.0]) # Reaction 994 reaction('C2H3COCH3 => C2H3 + CH3 + CO', [7.240000e+25, -2.72, 87700.0]) # Reaction 995 reaction('C2H3COCH3 + H => C2H3 + CH2CO + H2', [4.900000e+05, 2.43, 5160.0]) # Reaction 996 reaction('C2H3COCH3 + O => C2H3 + CH2CO + OH', [2.560000e+11, 0.21, 4890.0]) # Reaction 997 reaction('C2H3COCH3 + OH => C2H3 + CH2CO + H2O', [4.170000e+13, 0.0, 4670.0]) # Reaction 998 reaction('C2H3COCH3 + HO2 => C2H3 + CH2CO + H2O2', [8.500000e+12, 0.0, 20460.0]) # Reaction 999 reaction('C2H3COCH3 + CH3 => C2H3 + CH2CO + CH4', [1.730000e+11, 0.0, 9678.0]) # Reaction 1000 reaction('C2H3COCH3 + C2H3 => C2H4 + CH2CO + C2H3', [3.010000e+02, 3.3, 10500.0]) # Reaction 1001 reaction('HCO + NC3H7 <=> C3H7CHO', [1.810000e+13, 0.0, 0.0]) # Reaction 1002 reaction('C2H5 + CH2CHO <=> C3H7CHO', [3.120000e+14, -0.5, 0.0]) # Reaction 1003 reaction('C3H7CHO + H => CO + H2 + NC3H7', [4.100000e+09, 1.16, 2405.0]) # Reaction 1004 reaction('C3H7CHO + O => CO + NC3H7 + OH', [1.000000e+13, 0.0, 1709.0]) # Reaction 1005 reaction('C3H7CHO + OH => CO + H2O + NC3H7', [5.360000e+06, 2.06, -1308.0]) # Reaction 1006 reaction('C3H7CHO + HO2 => CO + H2O2 + NC3H7', [1.010000e+12, 0.0, 11920.0]) # Reaction 1007 reaction('C3H7CHO + CH3 => CH4 + CO + NC3H7', [6.310000e+11, 0.0, 7293.0]) # Reaction 1008 reaction('C2H3 + C3H7CHO => C2H4 + CO + NC3H7', [1.700000e+12, 0.0, 8440.0]) # Reaction 1009 reaction('HCO + IC3H7 <=> IC3H7CHO', [1.810000e+13, 0.0, 0.0]) # Reaction 1010 reaction('H + IC3H7CHO => CO + H2 + IC3H7', [4.100000e+09, 1.16, 2405.0]) # Reaction 1011 reaction('IC3H7CHO + O => CO + IC3H7 + OH', [7.910000e+12, 0.0, 1451.0]) # Reaction 1012 reaction('IC3H7CHO + OH => CO + H2O + IC3H7', [5.360000e+06, 2.06, -1308.0]) # Reaction 1013 reaction('HO2 + IC3H7CHO => CO + H2O2 + IC3H7', [1.010000e+12, 0.0, 11920.0]) # Reaction 1014 reaction('CH3 + IC3H7CHO => CH4 + CO + IC3H7', [3.980000e+12, 0.0, 8704.0]) # Reaction 1015 reaction('C2H3 + IC3H7CHO => C2H4 + CO + IC3H7', [1.700000e+12, 0.0, 8440.0]) # Reaction 1016 reaction('C2H5 + CH3CO <=> C2H5COCH3', [3.120000e+14, -0.5, 0.0]) # Reaction 1017 reaction('CH3 + CH3COCH2 <=> C2H5COCH3', [1.930000e+14, -0.32, 0.0]) # Reaction 1018 reaction('C2H5COCH3 + H => C2H5 + CH2CO + H2', [4.900000e+05, 2.43, 5160.0]) # Reaction 1019 reaction('C2H5COCH3 + H => C2H4 + CH3CO + H2', [4.900000e+05, 2.43, 5160.0]) # Reaction 1020 reaction('C2H5COCH3 + O => C2H5 + CH2CO + OH', [2.480000e+11, 0.0, 2583.0]) # Reaction 1021 reaction('C2H5COCH3 + O => C2H4 + CH3CO + OH', [2.480000e+11, 0.0, 2583.0]) # Reaction 1022 reaction('C2H5COCH3 + OH => C2H5 + CH2CO + H2O', [3.180000e+13, 0.0, 4511.0]) # Reaction 1023 reaction('C2H5COCH3 + OH => C2H4 + CH3CO + H2O', [3.180000e+13, 0.0, 4511.0]) # Reaction 1024 reaction('C2H5COCH3 + HO2 => C2H5 + CH2CO + H2O2', [8.500000e+12, 0.0, 20460.0]) # Reaction 1025 reaction('C2H5COCH3 + HO2 => C2H4 + CH3CO + H2O2', [8.500000e+12, 0.0, 20460.0]) # Reaction 1026 reaction('C2H5COCH3 + CH3 => C2H5 + CH2CO + CH4', [1.730000e+11, 0.0, 9678.0]) # Reaction 1027 reaction('C2H5COCH3 + CH3 => C2H4 + CH3CO + CH4', [1.730000e+11, 0.0, 9678.0]) # Reaction 1028 reaction('C2H3 + C2H5COCH3 => C2H4 + C2H5 + CH2CO', [3.010000e+02, 3.3, 10500.0]) # Reaction 1029 reaction('C2H3 + C2H5COCH3 => 2 C2H4 + CH3CO', [3.010000e+02, 3.3, 10500.0]) # Reaction 1030 reaction('CH + O2 <=> CO + OH*', [1.800000e+11, 0.0, 0.0]) # Reaction 1031 reaction('C2H + O <=> CH* + CO', [2.500000e+12, 0.0, 0.0]) # Reaction 1032 reaction('C2H + O2 <=> CH* + CO2', [3.200000e+11, 0.0, 1600.0]) # Reaction 1033 three_body_reaction('H + O + M => OH* + M', [5.450000e+12, 0.0, 0.0]) # Reaction 1034 reaction('H + 2 OH => H2O + OH*', [1.450000e+15, 0.0, 0.0]) # Reaction 1035 reaction('CH* => CH', [1.850000e+06, 0.0, 0.0]) # Reaction 1036 reaction('CH* + N2 <=> CH + N2', [3.030000e+02, 3.4, -381.0]) # Reaction 1037 reaction('CH* + O2 <=> CH + O2', [2.400000e+06, 2.14, -1720.0]) # Reaction 1038 reaction('CH* + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # Reaction 1039 reaction('CH* + H2 <=> CH + H2', [1.470000e+14, 0.0, 1361.0]) # Reaction 1040 reaction('CH* + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # Reaction 1041 reaction('CH* + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # Reaction 1042 reaction('CH* + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # Reaction 1043 reaction('AR + CH* <=> AR + CH', [1.250000e+10, 0.5, 0.0]) # Reaction 1044 reaction('CH* + HE <=> CH + HE', [1.950000e+09, 0.5, 0.0]) # Reaction 1045 reaction('OH* => OH', [1.450000e+06, 0.0, 0.0]) # Reaction 1046 reaction('N2 + OH* <=> N2 + OH', [1.080000e+11, 0.5, -1238.0]) # Reaction 1047 reaction('O2 + OH* <=> O2 + OH', [2.100000e+12, 0.5, -482.0]) # Reaction 1048 reaction('H2O + OH* <=> H2O + OH', [5.920000e+12, 0.5, -861.0]) # Reaction 1049 reaction('H2 + OH* <=> H2 + OH', [2.950000e+12, 0.5, -444.0]) # Reaction 1050 reaction('CO2 + OH* <=> CO2 + OH', [2.750000e+12, 0.5, -968.0]) # Reaction 1051 reaction('CO + OH* <=> CO + OH', [3.230000e+12, 0.5, -787.0]) # Reaction 1052 reaction('CH4 + OH* <=> CH4 + OH', [3.360000e+12, 0.5, -635.0]) # Reaction 1053 reaction('AR + OH* <=> AR + OH', [1.250000e+10, 0.5, 0.0]) # Reaction 1054 reaction('HE + OH* <=> HE + OH', [1.950000e+09, 0.5, 0.0])