""" Reduced gasoline surrogate (toluene/n-heptane/iso-octane/ethanol) chemical kinetic model for compression ignition simulations S. Mani Sarathy et al. KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia Copyright All Rights Reserved Reduced gasoline surrogate (toluene/n-heptane/iso-octane) chemical kinetic model for compression ignition simulations S. Mani Sarathy et al. KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia Copyright All Rights Reserved """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="C H N O Ar He Ne", species="""AR HE H2 H O2 O H2O OH H2O2 HO2 CO CO2 CH4 CH3 CH2 CH CH3O2 CH3OH CH3O CH2OH CH2O HCO C2H5 C2H4 C2H3 C2H2 CH3CO CH2CO HCCO IC3H7 C3H6 C3H5-A C4H8-1 NC7H16 NC7H15 NC7H14 NC7H15OO NC7H14OOH OONC7H14OOH NC7KET NC5H11CO IC8H18 C8H17 C8H16 C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET C6H5CH3 C6H5CH2 C6H5CHO C6H5 C6H6 C6H5CO C6H5O C5H5 C4H5-N C2H5OH SC2H4OH CH3CHO C3H4 C3H3 C3H5 C3H8 I-C3H7 N-C3H7 C3H6OOH OC3H5OOH CH2CHO C2H6 N2""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='AR', atoms='Ar:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='G5/97') species(name='HE', atoms='He:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), transport=gas_transport(geom='atom', diam=2.576, well_depth=10.2), note='G5/97') species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='TPIS78') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L6/94') species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='RUS89') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L5/89') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='T8/03') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='T1/09') species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, 3.50840930E+00]), NASA([1000.00, 6000.00], [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, 6.01709770E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='RUS79') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, -1.93489550E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='L7/88') species(name='CH4', atoms='C:1 H:4', thermo=(NASA([200.00, 1000.00], [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05, -4.84246767E-08, 1.66603441E-11, -1.02465983E+04, -4.63848842E+00]), NASA([1000.00, 6000.00], [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06, 5.36483138E-10, -3.14696758E-14, -1.00095936E+04, 9.90506283E+00])), transport=gas_transport(geom='nonlinear', diam=3.746, well_depth=141.4, polar=2.6, rot_relax=13.0), note='G8/99') species(name='CH3', atoms='C:1 H:3', thermo=(NASA([200.00, 1000.00], [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, 1.67353540E+00]), NASA([1000.00, 6000.00], [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, 4.72247990E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU0702') species(name='CH2', atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, 1.75297945E+00]), NASA([1000.00, 6000.00], [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, 4.72341711E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU3/03') species(name='CH', atoms='C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, 3.16284200E-09, -1.40618030E-12, 7.06126460E+04, 2.08428410E+00]), NASA([1000.00, 6000.00], [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, 5.92896750E-11, -3.34745010E-15, 7.09467690E+04, 7.40518290E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='CH3O2', atoms='C:1 H:3 O:2', thermo=(NASA([300.00, 1374.00], [ 1.97339205E+00, 1.53542340E-02, -6.37314891E-06, 3.19930565E-10, 2.82193915E-13, 2.54278835E+02, 1.69194215E+01]), NASA([1374.00, 5000.00], [ 6.47970487E+00, 7.44401080E-03, -2.52348555E-06, 3.89577296E-10, -2.25182399E-14, -1.56285441E+03, -8.19477074E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0)) 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), note='T06/02') species(name='CH3O', atoms='C:1 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.29569760E+03, 6.57240864E+00]), NASA([1000.00, 6000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.78111940E+02, -1.96680028E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='IU1/03') species(name='CH2OH', atoms='C:1 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05, -3.64869060E-08, 1.47907450E-11, -3.50072890E+03, 3.30913500E+00]), NASA([1000.00, 6000.00], [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06, 3.23008173E-10, -1.88125902E-14, -4.03409640E+03, -1.84691493E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='IU2/03') species(name='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), note='T5/11') species(name='HCO', atoms='C:1 H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, 3.30834869E+00]), NASA([1000.00, 6000.00], [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, 3.58077056E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='T5/03') species(name='C2H5', atoms='C:2 H:5', thermo=(NASA([300.00, 1387.00], [ 1.32730217E+00, 1.76656753E-02, -6.14926558E-06, -3.01143466E-10, 4.38617775E-13, 1.34284028E+04, 1.71789216E+01]), NASA([1387.00, 5000.00], [ 5.88784390E+00, 1.03076793E-02, -3.46844396E-06, 5.32499257E-10, -3.06512651E-14, 1.15065499E+04, -8.49651771E+00])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='8/4/4THERM') species(name='C2H4', atoms='C:2 H:4', thermo=(NASA([300.00, 1392.00], [ 4.81118223E-01, 1.83778060E-02, -9.99633565E-06, 2.73211039E-09, -3.01837289E-13, 5.44386648E+03, 1.85867157E+01]), NASA([1392.00, 5000.00], [ 5.07061289E+00, 9.11140768E-03, -3.10506692E-06, 4.80733851E-10, -2.78321396E-14, 3.66391217E+03, -6.64501414E+00])), transport=gas_transport(geom='nonlinear', diam=3.496, well_depth=238.4, rot_relax=1.5), note='8/12/15') species(name='C2H3', atoms='C:2 H:3', thermo=(NASA([300.00, 1400.00], [ 1.25545094E+00, 1.57481597E-02, -1.12218328E-05, 4.50915682E-09, -7.74861577E-13, 3.47435574E+04, 1.69664043E+01]), NASA([1400.00, 5000.00], [ 4.99675415E+00, 6.55838271E-03, -2.20921909E-06, 3.39300272E-10, -1.95316926E-14, 3.34604382E+04, -3.01451097E+00])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=265.3, rot_relax=1.0), note='8/12/15') species(name='C2H2', atoms='C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, -3.99838194E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='G1/91') species(name='CH3CO', atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, 7.86176820E+00]), NASA([1000.00, 6000.00], [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, -1.67575580E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='IU2/03') species(name='CH2CO', atoms='C:2 H:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.81422511E+00, 1.99008590E-02, -2.21416008E-05, 1.45028521E-08, -3.98877068E-12, -7.05394926E+03, 1.36079359E+01]), NASA([1000.00, 5000.00], [ 5.35869367E+00, 6.95641586E-03, -2.64802637E-06, 4.65067592E-10, -3.08641820E-14, -7.90294013E+03, -3.98525731E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) 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), note='T4/09') species(name='IC3H7', atoms='C:3 H:7', thermo=(NASA([298.00, 1000.00], [-8.97467137E-01, 4.15744022E-02, -4.94778349E-05, 4.56493655E-08, -1.79085437E-11, 9.93950407E+03, 2.92641758E+01]), NASA([1000.00, 6000.00], [ 6.70775549E+00, 1.74048076E-02, -6.07615926E-06, 9.60084351E-10, -5.65656490E-14, 7.55377821E+03, -1.03686516E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='8/12/15') species(name='C3H6', atoms='C:3 H:6', thermo=(NASA([298.00, 1000.00], [-1.54606737E+00, 4.36553128E-02, -5.61392417E-05, 4.98421927E-08, -1.84798923E-11, 2.07056233E+03, 2.99232495E+01]), NASA([1000.00, 6000.00], [ 6.59032304E+00, 1.52592866E-02, -5.30369441E-06, 8.35510888E-10, -4.91215549E-14, -2.47481113E+02, -1.15748238E+01])), transport=gas_transport(geom='nonlinear', diam=4.14, well_depth=307.8, rot_relax=1.0), note='8/12/15') species(name='C3H5-A', atoms='C:3 H:5', thermo=(NASA([298.00, 1000.00], [-3.32899442E+00, 5.38423469E-02, -7.65500752E-05, 6.35512285E-08, -2.14283003E-11, 2.03420628E+04, 3.68038362E+01]), NASA([1000.00, 6000.00], [ 7.37604097E+00, 1.23449782E-02, -4.26463882E-06, 6.69045835E-10, -3.92202554E-14, 1.77332960E+04, -1.61758204E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='8/12/15') species(name='C4H8-1', atoms='C:4 H:8', thermo=(NASA([300.00, 1388.00], [ 1.62599556E-01, 4.01052746E-02, -2.18038592E-05, 5.47070727E-09, -4.54073315E-13, -1.65402601E+03, 2.48169258E+01]), NASA([1388.00, 5000.00], [ 1.10189295E+01, 1.82714177E-02, -6.21801907E-06, 9.62038611E-10, -5.56791341E-14, -5.80998818E+03, -3.47942287E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='NC7H16', atoms='C:7 H:16', thermo=(NASA([300.00, 1395.00], [-9.08407323E-01, 8.52753530E-02, -5.25668671E-05, 1.62954250E-08, -2.01050130E-12, -2.57434808E+04, 3.38295611E+01]), NASA([1395.00, 5000.00], [ 2.25012314E+01, 3.46122447E-02, -1.18043982E-05, 1.82894500E-09, -1.05955678E-13, -3.43062239E+04, -9.33711818E+01])), transport=gas_transport(geom='nonlinear', diam=6.253, well_depth=459.6, rot_relax=1.0)) species(name='NC7H15', atoms='C:7 H:15', thermo=(NASA([300.00, 1396.00], [ 3.97035978E-01, 7.41511374E-02, -3.83235778E-05, 7.74076842E-09, -1.21846705E-13, -2.61270661E+03, 3.19805516E+01]), NASA([1396.00, 5000.00], [ 2.14174224E+01, 3.28392073E-02, -1.11628188E-05, 1.72585155E-09, -9.98390142E-14, -1.06455467E+04, -8.35962465E+01])), transport=gas_transport(geom='nonlinear', diam=6.168, well_depth=437.3, rot_relax=1.0)) species(name='NC7H14', atoms='C:7 H:14', thermo=(NASA([300.00, 1390.00], [-1.16533279E+00, 7.90439806E-02, -4.96101666E-05, 1.58569009E-08, -2.05346433E-12, -1.17362359E+04, 3.59871070E+01]), NASA([1390.00, 5000.00], [ 2.06192047E+01, 3.14852991E-02, -1.07162057E-05, 1.65827662E-09, -9.59911785E-14, -1.96713162E+04, -8.22519387E+01])), transport=gas_transport(geom='nonlinear', diam=6.173, well_depth=457.8, dipole=0.3, rot_relax=1.0), note='7/19/0THERM') species(name='NC7H15OO', atoms='C:7 H:15 O:2', thermo=(NASA([300.00, 1399.00], [ 1.20198260E+00, 9.33836346E-02, -6.50845852E-05, 2.35152589E-08, -3.47595547E-12, -2.13315851E+04, 2.85195439E+01]), NASA([1399.00, 5000.00], [ 2.72644843E+01, 3.26945656E-02, -1.11450170E-05, 1.72632915E-09, -9.99959530E-14, -3.03857809E+04, -1.11491892E+02])), transport=gas_transport(geom='nonlinear', diam=6.317, well_depth=561.0, dipole=1.7, rot_relax=1.0)) species(name='NC7H14OOH', atoms='C:7 H:15 O:2', thermo=(NASA([300.00, 1400.00], [ 1.28356907E+00, 9.44955667E-02, -6.71910982E-05, 2.46830552E-08, -3.69644605E-12, -1.34221407E+04, 2.98300713E+01]), NASA([1400.00, 5000.00], [ 2.79788938E+01, 3.17340951E-02, -1.08300553E-05, 1.67892063E-09, -9.73081404E-14, -2.26191550E+04, -1.13340193E+02])), transport=gas_transport(geom='nonlinear', diam=6.317, well_depth=561.0, dipole=1.7, rot_relax=1.0)) species(name='OONC7H14OOH', atoms='C:7 H:15 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02])), transport=gas_transport(geom='nonlinear', diam=6.436, well_depth=677.149)) species(name='NC7KET', atoms='C:7 H:14 O:3', thermo=(NASA([300.00, 1387.00], [-4.64885680E-01, 1.03357179E-01, -7.61139823E-05, 2.78751565E-08, -4.03730693E-12, -4.99658596E+04, 3.94918604E+01]), NASA([1387.00, 5000.00], [ 3.13654946E+01, 2.83825370E-02, -9.59763655E-06, 1.48080243E-09, -8.56069968E-14, -6.07950743E+04, -1.30969387E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='NC5H11CO', atoms='C:6 H:11 O:1', thermo=(NASA([300.00, 1387.00], [ 2.03899694E+00, 5.97834497E-02, -3.08487256E-05, 5.75699235E-09, 8.35477271E-14, -1.45087642E+04, 2.30358058E+01]), NASA([1387.00, 5000.00], [ 2.00712533E+01, 2.47109029E-02, -8.46937882E-06, 1.31698154E-09, -7.65012214E-14, -2.14161547E+04, -7.62093348E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=498.6, dipole=2.0, rot_relax=1.0)) species(name='IC8H18', atoms='C:8 H:18', thermo=(NASA([300.00, 1375.00], [-2.32010300E+00, 9.94421827E-02, -5.50646625E-05, 1.24524269E-08, -5.63066800E-13, -3.00098387E+04, 3.70060008E+01]), NASA([1375.00, 5000.00], [ 2.89836767E+01, 3.73559123E-02, -1.29897715E-05, 2.03973991E-09, -1.19299976E-13, -4.19523072E+04, -1.34980537E+02])), transport=gas_transport(geom='nonlinear', diam=6.414, well_depth=458.5, rot_relax=1.0), note='4/9/16') species(name='C8H17', atoms='C:8 H:17', thermo=(NASA([300.00, 1375.00], [-1.98100191E+00, 9.60814588E-02, -5.40979109E-05, 1.26600048E-08, -6.77574373E-13, -5.68762686E+03, 3.87993547E+01]), NASA([1375.00, 5000.00], [ 2.84356308E+01, 3.52691727E-02, -1.22693107E-05, 1.92723570E-09, -1.12748013E-13, -1.72341299E+04, -1.28126198E+02])), transport=gas_transport(geom='nonlinear', diam=6.414, well_depth=458.5, rot_relax=1.0), note='4/17/16THERM') species(name='C8H16', atoms='C:8 H:16', thermo=(NASA([300.00, 1397.00], [-2.76918691E+00, 9.93990701E-02, -6.83906734E-05, 2.38396065E-08, -3.31639651E-12, -1.64257106E+04, 3.88970353E+01]), NASA([1397.00, 5000.00], [ 2.56705029E+01, 3.36855956E-02, -1.13266491E-05, 1.73907170E-09, -1.00139465E-13, -2.62708423E+04, -1.13924701E+02])), transport=gas_transport(geom='nonlinear', diam=6.44, well_depth=485.6, dipole=0.3, rot_relax=1.0), note='4/24/16THERM') species(name='C8H17O2', atoms='C:8 H:17 O:2', thermo=(NASA([300.00, 1376.00], [-2.17657327E-01, 1.04171553E-01, -6.11938687E-05, 1.56006304E-08, -1.16839582E-12, -2.42259505E+04, 3.40440351E+01]), NASA([1376.00, 5000.00], [ 3.34098292E+01, 3.59420358E-02, -1.26456380E-05, 2.00101690E-09, -1.17653224E-13, -3.69143682E+04, -1.50187273E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0), note='4/11/16') species(name='C8H16OOH', atoms='C:8 H:17 O:2', thermo=(NASA([300.00, 1379.00], [-8.48379668E-01, 1.07744052E-01, -6.71459544E-05, 1.92996608E-08, -1.95634286E-12, -1.65617081E+04, 3.94028041E+01]), NASA([1379.00, 5000.00], [ 3.34113120E+01, 3.56413407E-02, -1.24753351E-05, 1.96747508E-09, -1.15417876E-13, -2.92045554E+04, -1.47330594E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0), note='16THERM') species(name='C8H16OOH-O2', atoms='C:8 H:17 O:4', thermo=(NASA([300.00, 1378.00], [ 9.74524953E-01, 1.15449803E-01, -7.35282935E-05, 2.16812646E-08, -2.30117546E-12, -3.43510688E+04, 3.43956598E+01]), NASA([1378.00, 5000.00], [ 3.84821294E+01, 3.60972499E-02, -1.27491745E-05, 2.02254980E-09, -1.19129555E-13, -4.81559571E+04, -1.69902551E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0), note='16THERM') species(name='IC8KET', atoms='C:8 H:16 O:3', thermo=(NASA([300.00, 1397.00], [-1.58674451E-01, 1.11893828E-01, -8.31304602E-05, 3.24533905E-08, -5.22031842E-12, -5.16412602E+04, 3.71969282E+01]), NASA([1397.00, 5000.00], [ 3.11021857E+01, 3.64590170E-02, -1.24943176E-05, 1.94223767E-09, -1.12782039E-13, -6.22798780E+04, -1.29876285E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0), note='4/23/16THERM') species(name='C6H5CH3', atoms='C:7 H:8', thermo=(NASA([200.00, 1000.00], [-2.43395338E+00, 5.52665386E-02, -1.43012515E-05, -1.34211403E-08, 6.31647638E-12, 4.43334751E+03, 3.66431988E+01]), NASA([1000.00, 6000.00], [ 1.29400340E+01, 2.66912870E-02, -9.68385050E-06, 1.57386290E-09, -9.46636010E-14, -6.58670553E+02, -4.66855420E+01])), transport=gas_transport(geom='nonlinear', diam=5.68, well_depth=495.3, dipole=0.375, polar=12.3, rot_relax=1.0), note='l6/87') species(name='C6H5CH2', atoms='C:7 H:7', thermo=(NASA([250.00, 1000.00], [-5.82826786E+00, 8.66126552E-02, -9.21076288E-05, 6.01075277E-08, -1.82042779E-11, 2.36090846E+04, 4.92594176E+01]), NASA([1000.00, 6000.00], [ 1.47230520E+01, 2.30342440E-02, -8.48473590E-06, 1.39169620E-09, -8.42479670E-14, 1.80276246E+04, -5.58951695E+01])), transport=gas_transport(geom='nonlinear', diam=5.68, well_depth=495.3, dipole=0.375, polar=12.3, rot_relax=1.0), note='iu3/03') species(name='C6H5CHO', atoms='C:7 H:6 O:1', thermo=(NASA([300.00, 1386.00], [-2.60353345E+00, 6.45521810E-02, -4.65225481E-05, 1.75020923E-08, -2.85902517E-12, -6.09349966E+03, 3.95197874E+01]), NASA([1386.00, 5000.00], [ 1.74024893E+01, 1.89508317E-02, -6.58694307E-06, 1.03413046E-09, -6.04793155E-14, -1.31347923E+04, -6.83284224E+01])), transport=gas_transport(geom='nonlinear', diam=5.53, well_depth=622.4, dipole=3.0, polar=12.3, rot_relax=1.0), note='5/16/90THERM') species(name='C6H5', atoms='C:6 H:5', thermo=(NASA([200.00, 1000.00], [-3.07054064E+00, 4.82358178E-02, -2.22615384E-05, -4.12153284E-09, 4.05326297E-12, 3.98360456E+04, 3.85390446E+01]), NASA([1000.00, 6000.00], [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06, 1.02369961E-09, -6.16216828E-14, 3.55919142E+04, -3.53388751E+01])), transport=gas_transport(geom='nonlinear', diam=5.349, well_depth=412.3, dipole=0.3, polar=10.32, rot_relax=1.0), note='T04/02') species(name='C6H6', atoms='C:6 H:6', thermo=(NASA([200.00, 1000.00], [-3.09552155E+00, 4.89667572E-02, -1.53120946E-05, -1.12368522E-08, 6.10448405E-12, 8.86981257E+03, 3.61793947E+01]), NASA([1000.00, 6000.00], [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06, 1.22320984E-09, -7.36091279E-14, 4.34159966E+03, -4.00033193E+01])), transport=gas_transport(geom='nonlinear', diam=5.349, well_depth=412.3, polar=10.32, rot_relax=1.0), note='G6/01') species(name='C6H5CO', atoms='C:7 H:5 O:1', thermo=(NASA([300.00, 1396.00], [-1.99760308E+00, 6.73502233E-02, -5.83626802E-05, 2.66387303E-08, -5.06805017E-12, 1.02416800E+04, 3.48678620E+01]), NASA([1396.00, 5000.00], [ 1.79587471E+01, 1.58218495E-02, -5.48154854E-06, 8.58709339E-10, -5.01435299E-14, 3.79361859E+03, -7.06233364E+01])), transport=gas_transport(geom='nonlinear', diam=5.53, well_depth=622.4, dipole=2.0, polar=12.3, rot_relax=1.0)) species(name='C6H5O', atoms='C:6 H:5 O:1', thermo=(NASA([200.00, 1000.00], [-3.20361501E+00, 6.45073124E-02, -5.45387062E-05, 2.39900872E-08, -4.94649243E-12, 5.01985886E+03, 3.87526394E+01]), NASA([1000.00, 6000.00], [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, 1.03492308E-09, -6.23410504E-14, 3.14029918E+02, -4.87892668E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, dipole=0.7, polar=10.32, rot_relax=1.0), note='T05/02') species(name='C5H5', atoms='C:5 H:5', thermo=(NASA([298.15, 969.35], [-3.97555377E+00, 7.41370931E-02, -1.11803328E-04, 9.04628594E-08, -2.80999678E-11, 3.01769404E+04, 3.67153605E+01]), NASA([969.35, 3500.00], [ 1.33675715E+00, 3.24793912E-02, -1.67587774E-05, 4.03514137E-09, -3.70739036E-13, 3.00730525E+04, 1.60315806E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, dipole=0.419, polar=8.0, rot_relax=1.0), note='TAK0505') species(name='C4H5-N', atoms='C:4 H:5', thermo=(NASA([300.00, 1000.00], [-6.57590703E-01, 4.65379868E-02, -5.28574743E-05, 3.69627358E-08, -1.13120066E-11, 4.15041190E+04, 2.68753359E+01]), NASA([1000.00, 3000.00], [ 9.85019780E+00, 1.07790080E-02, -1.36721250E-06, -7.72005350E-10, 1.83663140E-13, 3.88469506E+04, -2.59917181E+01])), transport=gas_transport(geom='nonlinear', diam=5.1, well_depth=329.0, rot_relax=1.0), note='H6W/94') 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), note='l8/88') species(name='SC2H4OH', 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, -8.20503939E+03, 8.01675700E+00]), NASA([1000.00, 6000.00], [ 6.35842302E+00, 1.24356276E-02, -4.33096839E-06, 6.84530381E-10, -4.03713238E-14, -9.37900432E+03, -6.05106112E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='t10/04') species(name='CH3CHO', atoms='C:2 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, 4.10301590E+00]), NASA([1000.00, 6000.00], [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, -3.48079170E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='L8/88') species(name='C3H4', atoms='C:3 H:4', thermo=(NASA([300.00, 1000.00], [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, 1.02261390E+01]), NASA([1000.00, 5000.00], [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, -1.09957660E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='000000') species(name='C3H3', atoms='C:3 H:3', thermo=(NASA([200.00, 1000.00], [ 1.35110873E+00, 3.27411291E-02, -4.73827407E-05, 3.76310220E-08, -1.18541128E-11, 4.07679941E+04, 1.52058598E+01]), NASA([1000.00, 6000.00], [ 7.14221719E+00, 7.61902211E-03, -2.67460030E-06, 4.24914904E-10, -2.51475443E-14, 3.95709594E+04, -1.25848690E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='T7/11') species(name='C3H5', atoms='C:3 H:5', thermo=(NASA([300.00, 1000.00], [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05, -3.33555550E-08, 1.58465710E-11, 1.92456290E+04, 1.71732140E+01]), NASA([1000.00, 3000.00], [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06, 1.10808010E-09, -9.03638870E-14, 1.74824490E+04, -1.12430500E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='PD5/98') species(name='C3H8', atoms='C:3 H:8', thermo=(NASA([300.00, 1390.00], [ 2.40878470E-01, 3.39548599E-02, -1.60930874E-05, 2.83480628E-09, 2.78195172E-14, -1.40362853E+04, 2.16500800E+01]), NASA([1390.00, 5000.00], [ 9.15541310E+00, 1.72574139E-02, -5.85614868E-06, 9.04190155E-10, -5.22523772E-14, -1.75762439E+04, -2.77418510E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='8/12/15') species(name='I-C3H7', atoms='C:3 H:7', thermo=(NASA([300.00, 1000.00], [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06, -1.84762530E-08, 7.12829620E-12, 9.42237240E+03, 2.01163170E+01]), NASA([1000.00, 5000.00], [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06, 8.41307320E-10, -4.45659130E-14, 7.32271930E+03, -9.08302150E+00])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name='N-C3H7', atoms='C:3 H:7', thermo=(NASA([300.00, 1000.00], [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06, -1.95951320E-08, 9.37202070E-12, 1.03123460E+04, 2.11360340E+01]), NASA([1000.00, 5000.00], [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06, 7.58883520E-10, -3.88627190E-14, 7.97622360E+03, -1.55152970E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name='C3H6OOH', atoms='C:3 H:7 O:2', thermo=(NASA([300.00, 1000.00], [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05, 7.11856873E-09, -6.98838732E-13, -1.79305093E+03, 2.34514457E+01]), NASA([1000.00, 5000.00], [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06, 7.56519620E-10, -4.38364992E-14, -6.46101457E+03, -4.57478245E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='000000') species(name='OC3H5OOH', atoms='C:3 H:6 O:3', thermo=(NASA([300.00, 1000.00], [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05, 2.03159585E-08, -3.58398999E-12, -3.63238861E+04, 2.68291637E+01]), NASA([1000.00, 5000.00], [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06, 7.26135156E-10, -4.26658337E-14, -4.16334217E+04, -5.92513577E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='000000') species(name='CH2CHO', atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 2.79502600E+00, 1.01099472E-02, 1.61750645E-05, -3.10303145E-08, 1.39436139E-11, 1.62944975E+02, 1.23646657E+01]), NASA([1000.00, 6000.00], [ 6.53928338E+00, 7.80238629E-03, -2.76413612E-06, 4.42098906E-10, -2.62954290E-14, -1.18858659E+03, -8.72091393E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='T03/10') 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=4.35, well_depth=247.5, rot_relax=1.5), note='G8/88') species(name='N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='G8/02') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # ***************************C3 subset reactions******************! # Reaction 1 reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # Reaction 2 reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88]) # Reaction 3 reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # Reaction 4 falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)', kf=[3.000000e+13, 0.0, 0.0], kf0=[9.000000e+15, 1.0, 0.0], falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) # Reaction 5 reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0]) # Reaction 6 reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) # Reaction 7 reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07]) # Reaction 8 falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)', kf=[4.000000e+13, 0.0, 0.0], kf0=[3.000000e+24, -2.0, 0.0], falloff=Troe(A=0.8, T3=1e+30, T1=1e-30)) # Reaction 9 reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0]) # Reaction 10 reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06]) # Reaction 11 reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98]) # Reaction 12 falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)', kf=[6.000000e+08, 0.0, 0.0], kf0=[2.000000e+09, 1.0, 0.0], falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) # Reaction 13 reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0]) # Reaction 14 reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 15 reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # Reaction 16 reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0]) # Reaction 17 reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75]) # Reaction 18 reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28]) # Reaction 19 reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44]) # Reaction 20 reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83]) # Reaction 21 falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.97], efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) # Reaction 22 reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) # Reaction 23 reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0]) # Reaction 24 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9770.55], efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) # Reaction 25 reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47]) # Reaction 26 reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55]) # Reaction 27 falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', kf=[1.100000e+17, 0.0, 84392.93], kf0=[7.830000e+18, 0.0, 64978.01], falloff=Troe(A=0.76, T3=1900.0, T1=38.0)) # Reaction 28 reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) # Reaction 29 reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12]) # Reaction 30 reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08]) # Reaction 31 reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47]) # Reaction 32 reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31]) # Reaction 33 reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45]) # Reaction 34 reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9]) # Reaction 35 reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9]) # Reaction 36 reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3]) # Reaction 37 reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) # Reaction 38 reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91]) # Reaction 39 falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', kf=[1.330000e+13, 0.0, 1560.71], kf0=[8.700000e+42, -7.5, 4732.31], efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) # Reaction 40 reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) # Reaction 41 falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)', kf=[1.230000e+13, -0.1, 30210.33], kf0=[5.490000e+49, -10.0, 35778.92], falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0)) # Reaction 42 falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)', kf=[1.330000e+13, 0.0, 3260.04], kf0=[6.260000e+38, -6.66, 7000.48], efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) # Reaction 43 reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0]) # Reaction 44 reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0]) # Reaction 45 reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0]) # Reaction 46 reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0]) # Reaction 47 reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0]) # toluene # C6H5CH2+HO2=>C6H5CHO+H+OH 2.500E+14 0.00 0.0 !test # Reaction 48 reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [7.700000e+04, 1.39, -602.0]) # 1.77E+05 2.39E+00 -6.02E+02 tuned # C6H5CH3+HO2<=>C6H5CH2+H2O2 0.77E+05 2.39E+00 2.03E+04 # Test_11 by Yang Li-----------------------------------------------------------------------------------! # C6H5CH3+O2<=>C6H5CH2+HO2 3.49E+09 2.00E+00 4.0E+04 !tuned # Test_201 by Yang Li-----------------------------------------------------------------------------------! # C6H5CH3+O2<=>C6H5CH2+HO2 1E+09 2.00E+00 4.0E+04 # Reaction 49 reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [1.500000e+06, 2.0, 30000.0]) # Test_201 by Yang Li-----------------------------------------------------------------------------------! # Test_11 by Yang Li-----------------------------------------------------------------------------------! # For Stiffness by Yang Li # C6H5CH2+OH<=>C6H5CHO+H2 2.11E+19 1.00E+00 00E+00 !changed to OH from O # Reaction 50 reaction('C6H5CH2 + OH <=> C6H5CHO + H2', [3.000000e+14, 0.0, 0.0]) # changed to OH from O # For Stiffness by Yang Li # C6H5CH2+HO2<=>C6H5CHO+H2O 2.11E+19 0.00E+00 00E+00 !added # Reaction 51 reaction('C6H5CH2 + HO2 <=> C6H5CHO + H2O', [3.000000e+14, 0.0, 0.0]) # added # Reaction 52 reaction('C6H5CH2 + O <=> C6H5CHO + H', [2.110000e+15, 0.0, 0.0]) # Reaction 53 reaction('C6H5CH2 + O <=> C6H5 + CH2O', [5.950000e+13, 0.0, 0.0]) # C6H5CH2+OH<=>C6H5+CH2OH 5.95E+17 0.00E+00 0.00E+00 # C6H5CH2+HO2<=>C6H5OH+CH2O 5.95E+17 0.00E+00 0.00E+00 # Reaction 54 falloff_reaction('C6H5CH3 (+ M) <=> C6H5CH2 + H (+ M)', kf=[2.780000e+15, 0.17, 91200.0], kf0=[1.000000e+98, -22.9, 99900.0], falloff=Troe(A=0.0655, T3=15.1, T1=10000000000.0, T2=76000000.0)) # Reaction 55 falloff_reaction('C6H5CH3 (+ M) <=> C6H5 + CH3 (+ M)', kf=[1.950000e+27, -3.16, 107000.0], kf0=[1.000000e+98, -23.0, 122000.0], falloff=Troe(A=0.705, T3=10000000000.0, T1=460.0, T2=8210000000.0)) # Reaction 56 reaction('C6H5CH3 + H <=> C6H6 + CH3', [9.490000e+05, 2.0, 944.0]) # 9.49E+05 2.00E+00 9.44E+02 # Reaction 57 reaction('C6H5CHO + H <=> C6H5CO + H2', [1.310000e+05, 2.58, 1220.0]) # Test_61 by Yang Li-----------------------------------------------------------------------------------! # C6H5CHO+OH<=>C6H5CO+H2O 1.35E+13 0 -619 # Reaction 58 reaction('C6H5CHO + OH <=> C6H5CO + H2O', [3.370000e+12, 0.0, -619.0]) # Test_61 by Yang Li-----------------------------------------------------------------------------------! # Reaction 59 reaction('C6H5 + CO <=> C6H5CO', [1.700000e+12, 0.63, 16900.0]) # Reaction 60 falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', kf=[1.000000e+16, 0.0, 0.0], kf0=[6.600000e+77, -16.3, 7000.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=1.0, T3=0.1, T1=585.0, T2=6110.0)) # tuned # Reaction 61 reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0]) # Reaction 62 reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0]) # Reaction 63 reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0]) # Reaction 64 reaction('C6H5 + O2 <=> C6H5O + O', [6.000000e+15, 0.0, 11200.0]) # tuned # Reaction 65 reaction('C6H5O <=> CO + C5H5', [2.000000e+13, 0.0, 35000.0]) # tuned # Reaction 66 reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0]) # Reaction 67 pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N', [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0], [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0], [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0], [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0]) # nC7 reduced # Test_43 by Yang Li-----------------------------------------------------------------------------------! # NC7H16+O2<=>NC7H15+HO2 9.50E+13 0 50424.099 # REV / 6.000E+11 0 1172.53/ # Reaction 68 reaction('NC7H16 + O2 => NC7H15 + HO2', [9.000000e+13, 0.0, 50424.099]) # Reaction 69 reaction('NC7H15 + HO2 => NC7H16 + O2', [6.000000e+11, 0.0, 1172.53]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # Reaction 70 reaction('NC7H16 + OH => NC7H15 + H2O', [1.000000e+14, 0.0, 2906.981]) # REV / 7.00E+12 0 22824.669/ # Reaction 71 reaction('NC7H16 + HO2 => NC7H15 + H2O2', [6.000000e+12, 0.0, 19534.197]) # REV / 6.00E+12 0 8800.42/ # Reaction 72 reaction('NC7H15 + O2 => NC7H15OO', [9.000000e+12, 0.0, 0.0]) # Reaction 73 reaction('NC7H15OO => NC7H15 + O2', [1.250000e+15, 0.0, 33510.8]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # NC7H15OO<=>NC7H14OOH 1.56E+12 0 21350.315 !AC 1.2e11 # !REV / 1.000E+11 0 11000/ # Reaction 74 reaction('NC7H15OO <=> NC7H14OOH', [1.200000e+11, 0.0, 21350.315]) # REV / 1.000E+11 0 11000/ # Test_43 by Yang Li-----------------------------------------------------------------------------------! # Test_43 by Yang Li-----------------------------------------------------------------------------------! # NC7H14OOH+O2=OONC7H14OOH 8.0E+13 0 0 !AC 10e12 # REV / 4.44E+10 0 22957.798/ # Reaction 75 reaction('NC7H14OOH + O2 => OONC7H14OOH', [1.000000e+13, 0.0, 0.0]) # Reaction 76 reaction('OONC7H14OOH => NC7H14OOH + O2', [4.440000e+10, 0.0, 22957.798]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # Reaction 77 reaction('OONC7H14OOH => NC7KET + OH', [2.000000e+11, 0.0, 18345.971]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # NC7KET=>OH+CH2O+NC5H11CO 3.6E+16 0 3.90E+04 !AC was 0.4e16 # Reaction 78 reaction('NC7KET => OH + CH2O + NC5H11CO', [4.000000e+15, 0.0, 39000.0]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # Reaction 79 reaction('NC5H11CO + O2 => IC3H7 + C2H3 + CO + HO2', [3.160000e+13, 0.0, 10000.0]) # Test_43 by Yang Li-----------------------------------------------------------------------------------! # NC7H15OO=NC7H14+HO2 1.08E+13 0 2.80E+04 # !REV / 14.00E+09 0 7.52E+03/ # !PLOG /20 5.4E+12 0 2.80E+04 / # !PLOG /40 5.4E+12 0 2.80E+04 / # Test_160 by Yang Li-----------------------------------------------------------------------------------! # NC7H15OO=NC7H14+HO2 5.4E+12 0 2.80E+04 # !REV / 14.00E+09 0 7.52E+03/ # !PLOG /20 5.4E+12 0 2.80E+04 / # !PLOG /40 5.4E+12 0 2.80E+04 / # Reaction 80 reaction('NC7H15OO <=> NC7H14 + HO2', [2.800000e+12, 0.0, 28000.0]) # REV / 14.00E+09 0 7.52E+03/ # PLOG /20 5.4E+12 0 2.80E+04 / # PLOG /40 5.4E+12 0 2.80E+04 / # Test_160 by Yang Li-----------------------------------------------------------------------------------! # Test_43 by Yang Li-----------------------------------------------------------------------------------! # Reaction 81 reaction('NC7H14 + O2 => C3H6 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) # Test_158 by Yang Li-----------------------------------------------------------------------------------! # NC7H15=>C3H6+C2H5+C2H4 1.20E+11 0 28728.046 # Reaction 82 reaction('NC7H15 => C3H6 + C2H5 + C2H4', [5.000000e+08, 0.0, 10000.0]) # Test_158 by Yang Li-----------------------------------------------------------------------------------! # IC8 reduced # Reaction 83 reaction('IC8H18 + HO2 => C8H17 + H2O2', [5.000000e+13, 0.0, 18740.0]) # Reaction 84 reaction('C8H17 + H2O2 => IC8H18 + HO2', [5.000000e+12, 0.0, 10400.0]) # 2.5e13 0 18.74e3 !AC 3e13 # Reaction 85 reaction('IC8H18 + O2 => C8H17 + HO2', [1.000000e+14, 0.0, 50271.0]) # Reaction 86 reaction('C8H17 + HO2 => IC8H18 + O2', [2.000000e+12, 0.0, 1475.0]) # Reaction 87 reaction('IC8H18 + OH => C8H17 + H2O', [1.460000e+08, 2.03, 0.0]) # Reaction 88 reaction('C8H17 + H2O => IC8H18 + OH', [5.000000e+15, 0.0, 25650.0]) # AC was 16.26e6 # Test_105 by Yang Li-----------------------------------------------------------------------------------!Based on 95 # C8H17=>IC3H7+C3H6+C2H4 1E+18 -1.27 29700.0 # Reaction 89 reaction('C8H17 => IC3H7 + C3H6 + C2H4', [3.000000e+13, -1.27, 10000.0]) # Test_105 by Yang Li-----------------------------------------------------------------------------------! # Reaction 90 reaction('C8H17 + O2 => C8H17O2', [2.500000e+12, 0.0, 465.0]) # Reaction 91 reaction('C8H17O2 => C8H17 + O2', [2.500000e+15, 0.0, 31300.0]) # For Stiffness by Yang Li # C8H17O2<=>C8H16OOH 2.86E+11 1.23 2.2E+04 # Reaction 92 reaction('C8H17O2 => C8H16OOH', [2.860000e+10, 1.23, 22000.0]) # Reaction 93 reaction('C8H16OOH => C8H17O2', [1.372338e+08, 1.2849540893983, 6835.5605796388]) # Test_3 by Yang Li-----------------------------------------------------------------------------------! # C8H17O2<=>C8H16+HO2 2.9E+14 0.00 2.8056E+04 # PLOG /10 5.69e+14 0 2.6056e+04 / !AC 0.80e14 # PLOG /20 2.09e+14 0 2.6056e+04 / !AC 2.0e14 # PLOG /40 2.92e+14 0 2.6056e+04 / !AC 3.5e14 # PLOG /100 4.44e+14 0 2.6056e+04 / !AC 8.0e14 # Reaction 94 pdep_arrhenius('C8H17O2 <=> C8H16 + HO2', [(10.0, 'atm'), 2.000000e+14, 0.0, 26056.0], [(20.0, 'atm'), 2.500000e+14, 0.0, 26056.0], [(40.0, 'atm'), 3.500000e+14, 0.0, 26056.0]) # Test_3 by Yang Li-----------------------------------------------------------------------------------! # For Stiffness by Yang Li # C8H16OOH+O2<=>C8H16OOH-O2 8.00E+14 0 0 # REV/7.14E+14 0 3.39E+04/ # Reaction 95 reaction('C8H16OOH + O2 => C8H16OOH-O2', [3.000000e+14, 0.0, 0.0]) # Reaction 96 reaction('C8H16OOH-O2 => C8H16OOH + O2', [2.000000e+15, 0.0, 33900.0]) # Reaction 97 reaction('C8H16OOH-O2 <=> IC8KET + OH', [2.530000e+12, 0.0, 26000.0]) # AC 2.53E12 # Reaction 98 reaction('C8H16 + O2 => IC3H7 + CH4 + C2H2 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) # Reaction 99 reaction('IC8KET => CH2O + CH3 + OH + C4H8-1 + CH2CO', [1.000000e+16, 0.0, 41600.0]) # !!!start of Aramco 2.0 # Reaction 100 three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0], efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 101 reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0]) # \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) ! # Reaction 102 reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0]) # \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT # Reaction 103 three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 104 reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309?16 ! # Reaction 105 three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0], efficiencies='CH4:2.0 H2:0.73 H2O:3.65') # \AUTHOR: AK !\REF: LI IJCK 36: 566?75, 2004 ! # Reaction 106 reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8]) # \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) ! # Reaction 107 three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ______________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION # ______________________________________________________________________________ # Reaction 108 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.000000e+12, 0.9, 48749.0], kf0=[2.490000e+24, -2.3, 48749.0], efficiencies='CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2', falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) # \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)! # Reaction 109 reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 110 reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0]) # \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 ! # Reaction 111 reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 112 reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0], options='duplicate') # \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 ! # Reaction 113 reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0], options='duplicate') # Reaction 114 reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) # \AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS ! # Reaction 115 reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78]) # \AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 ! # Reaction 116 reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0]) # \AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 117 reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96], options='duplicate') # \AUTHOR: ?? !\REF: hong pci 2013 1015C ! # Reaction 118 reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6], options='duplicate') # Reaction 119 reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.8832], options='duplicate') # \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 ! # Reaction 120 reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 121 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.650000e+12, 0.44, 0.0], kf0=[1.737000e+19, -1.23, 0.0], efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0', falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30)) # \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation # H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 ! # LOW/ 6.810E+018 -1.200 0.0/ # TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ # H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! ! # LOW/ 9.192E+018 -1.200 0.0/ # TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ # Reaction 122 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='CO:1.75 CO2:3.6 H2:2.0 H2O:12.0') # \AUTHOR: ?? !\REF: MEULLER 99 * 0.76 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 123 reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7], options='duplicate') # \AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. ! # Reaction 124 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 125 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0]) # \AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 126 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # \AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 ! # ============================================================================== # \SUBSPECIES: \CO2 # ============================================================================== # _____________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADIDTION\H # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \CO2 # ============================================================================== # ============================================================================== # \SUBSPECIES: \HOCO # ============================================================================== # Reaction 127 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 383.0], kf0=[2.477000e+33, -4.76, 2440.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # \AUTHOR: ?? !\REF: GRI MECHANISM !1.270E+016 -0.630 383.0 # 2.477E+033 -4.760 2440.0 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 128 reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0]) # \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) ! # Reaction 129 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) # \AUTHOR: !\REF: !REF:GRI 3.0 ! # Reaction 130 reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE ! # Reaction 131 reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. ! # DC CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !\AUTHOR: !\REF: NEW FIT FROM HJC ! # Reaction 132 reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0]) # \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA # ______________________________________________________________________________ # Reaction 133 reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) # \AUTHOR: !\REF: GRI 3.0 ! # ============================================================================== # \SUBSPECIES: \CH2(S) # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \CH2(S) # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH2 # ============================================================================== # Reaction 134 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.500000e+16, -0.8, 0.0], kf0=[3.200000e+27, -3.14, 1230.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) # \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 135 reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 ! # Reaction 136 reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 ! # Reaction 137 reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 ! # Reaction 138 reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) ! # Reaction 139 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # \AUTHOR: !\REF: GRI 3.0 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 140 reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 ! # Reaction 141 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) ! # Reaction 142 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) ! # Reaction 143 reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8]) # \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) ! # Reaction 144 reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0]) # \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 ! # Reaction 145 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[7.812000e+09, 0.9, 0.0], kf0=[6.850000e+24, -3.0, 0.0], falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) # \AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. ! # Reaction 146 reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0]) # \AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) ! # Reaction 147 reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0]) # \AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN ! # Reaction 148 reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0]) # \AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. ! # Reaction 149 pdep_arrhenius('CH3 + OH <=> CH2O + H2', [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0], [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0], [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0], [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0], [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # Reaction 150 pdep_arrhenius('CH3 + OH <=> CH2OH + H', [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0], [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0], [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0], [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0], [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # Reaction 151 pdep_arrhenius('CH3 + OH <=> H + CH3O', [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0], [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0], [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0], [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0], [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # Reaction 152 reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 153 reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5]) # \AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 ! # ============================================================================== # \ENDSUBSPECIES: \CH3 # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 154 reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # Reaction 155 reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # Reaction 156 reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # DC CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) ! # DC CH3O2+H2O2<=>CH3O2H+HO2 2.410E+012 0.000 9936.0 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) ! # Reaction 157 reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0]) # \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) ! # Reaction 158 reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # Reaction 159 reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # DC H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 ! # DC CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 160 falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', kf=[2.084000e+18, -0.615, 92540.6], kf0=[1.500000e+43, -6.995, 97992.2], falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # Reaction 161 falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', kf=[7.896000e-03, 5.038, 84467.4], kf0=[3.390000e+42, -7.244, 105230.3], falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 162 reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) ! # Reaction 163 reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) ! # Reaction 164 reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)! # Reaction 165 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 166 reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 ! # Reaction 167 reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 ! # CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 ! # Reaction 168 reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5]) # \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 # Reaction 169 reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5]) # \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 ! # CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE ! # Reaction 170 reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 ! # Reaction 171 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 ! # CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)! # CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 172 reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 ! # Reaction 173 reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 ! # Reaction 174 reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 175 reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # DC CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ============================================================================== # \SUBSPECIES: \CH2OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 176 reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], options='duplicate') # \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). ! # Reaction 177 reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], options='duplicate') # Reaction 178 reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 179 reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). ! # Reaction 180 reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) ! # Reaction 181 reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: ! # Reaction 182 reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). ! # Reaction 183 reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 184 reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! # Reaction 185 reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \CH2OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 186 reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0]) # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) ! # Reaction 187 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM ! # Reaction 188 reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 189 reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: NO REFERENCE ! # Reaction 190 reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ============================================================================== # \ENDSUBSPECIES: \CH3O # ============================================================================== # ============================================================================== # \SUBSPECIES: \HCOH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 191 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[1.350000e+24, -2.57, 1425.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # Reaction 192 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84348.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 193 reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0]) # \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) ! # Reaction 194 reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0]) # \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE ! # Reaction 195 reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0]) # \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 ! # Reaction 196 reaction('CH2O + OH <=> HCO + H2O', [7.820000e+04, 1.63, -1055.0]) # \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !7.820E+007 1.630 -1055.0 tuned # Reaction 197 reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0]) # \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 ! # Reaction 198 reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 ! # Reaction 199 reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0]) # \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). ! # DC CH2O+CH3O2<=>HCO+CH3O2H 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 200 three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # \AUTHOR: !\REF: LI ET AL. IJCK 2007 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 201 reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) ! ! # Reaction 202 reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 203 reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) ! # Reaction 204 reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 205 reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) ! # Reaction 206 reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # Reaction 207 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 208 reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 209 reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 210 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 211 falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', kf=[6.800000e+13, 0.0, 26170.0], kf0=[1.867000e+25, -3.0, 24307.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99)) # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \HOCHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # DC! HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) ! # DC! HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # DC!HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # DC!HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # DC CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! # DC LOW/ 8.054E+031 -3.750 981.6/ # DC TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ # DC H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ # DC C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! # DC LOW/ 1.990E+041 -7.080 6685.0/ # DC TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ # DC H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # DC C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) ! # DC C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) ! # DC C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! # DC C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE ! # DC C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. ! # DC C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # DC C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # DC C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # DC C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 212 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[9.569000e+08, 1.463, 1355.0], kf0=[1.419000e+39, -6.642, 5769.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 213 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 ! # Reaction 214 reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 215 reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0]) # \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 216 pdep_arrhenius('CH3 + CH3 <=> H + C2H5', [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3], [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1], [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5], [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5], [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1]) # \AUTHOR: !\REF:STEWART ET AL C&F 1989 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 217 pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2', [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4], [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6], [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427! # C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF: # DUP # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C2H5O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C2H5O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: C2H4O1-2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA # ------------------------------------------------------------------------------- # ============================================================================== # \ENDSUBSPECIES: \C2H4O1-2 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C2H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H4 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 218 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # \AUTHOR: !\REF:GRI 3.0 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 219 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1]) # \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ ! # Reaction 220 reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0]) # \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) ! # Reaction 221 reaction('C2H4 + OH <=> C2H3 + H2O', [6.690000e+04, 2.745, 2215.5]) # \AUTHOR: !\REF: FROM STANFORD !2.23e4 # Reaction 222 reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # DC C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION ! # Reaction 223 reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0], options='duplicate') # \AUTHOR: !\REF: WARNING REFERENCE UNCLEAR ! # Reaction 224 reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 225 reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 ! # DC C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 ! # Reaction 226 reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 227 pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O', [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7], [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3], [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8], [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5], [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7], [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 ! # ______________________________________________________________________________ # \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C2H3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 228 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[1.710000e+10, 1.266, 2709.0], kf0=[6.346000e+31, -4.664, 3780.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # DC PLOG/1.000E-02 7.88E+20 -2.67 6742.0/ # DC PLOG/1.000E-01 7.72E+20 -2.67 6713.0/ # DC PLOG/3.160E-01 9.87E+20 -2.7 6724.0/ # DC PLOG/1.000E+00 7.10E+20 -2.65 6489.0/ # DC PLOG/3.160E+00 4.50E+20 -2.53 6406.0/ # DC PLOG/1.000E+01 1.76E+23 -3.22 8697.0/ # DC PLOG/3.160E+01 3.14E+25 -3.77 11530.0/ # DC PLOG/1.000E+02 1.02E+26 -3.8 13910.0/ # DC DUP # DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # DC PLOG/1.000E-02 1.36E+10 0.62 -277.6/ # DC PLOG/1.000E-01 1.42E+10 0.62 -247.7/ # DC PLOG/3.160E-01 1.66E+10 0.6 -162.5/ # DC PLOG/1.000E+00 2.02E+10 0.58 38.4/ # DC PLOG/3.160E+00 9.75E+09 0.67 248.0/ # DC PLOG/1.000E+01 7.34E+09 0.72 778.1/ # DC PLOG/3.160E+01 1.57E+09 0.92 1219.0/ # DC PLOG/1.000E+02 7.85E+07 1.28 1401.0/ # DC DUP # Reaction 229 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0], [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0], [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0], [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0], [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0], [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0], [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0], [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 230 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4], [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3], [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5], [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8], [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0], [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7], [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0], [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # \DUP\PDEPP # Reaction 231 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0], [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0], [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0], [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0], [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0], [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0], [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0], [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 232 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0], [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0], [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0], [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0], [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0], [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0], [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0], [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 233 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0], [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0], [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0], [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0], [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0], [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0], [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0], [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 234 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3], [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0], [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6], [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7], [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0], [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0], [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0], [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 235 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0], [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0], [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0], [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0], [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0], [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0], [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0], [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 236 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3], [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0], [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6], [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7], [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0], [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0], [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0], [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 237 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0], [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8], [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6], [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8], [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0], [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8], [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0], [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 238 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0], [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0], [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0], [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0], [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0], [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0], [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0], [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 239 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0], [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0], [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0], [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0], [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0], [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0], [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0], [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # Reaction 240 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3], [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4], [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0], [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7], [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7], [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0], [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0], [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! # PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ # PLOG/1.000E+02 1.16E-07 4.81 12010.0/ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 241 reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:86TSA/ HAM ! # Reaction 242 reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # Reaction 243 reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) ! # Reaction 244 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! # ============================================================================== # \ENDSUBSPECIES: \C2H3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C2H4 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H2 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 245 reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! # Reaction 246 reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! # Reaction 247 reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! # Reaction 248 reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 249 pdep_arrhenius('C2H2 + OH <=> CH2CO + H', [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5], [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1], [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1], [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0], [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0], [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 ! # Reaction 250 pdep_arrhenius('C2H2 + OH <=> CH3 + CO', [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8], [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5], [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0], [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0], [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0], [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 ! # ============================================================================== # \SUBSPECIES: \C2H # ============================================================================== # ============================================================================== # \SUBSPECIES: \C2H # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: C2H2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \CH3CO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 251 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[1.070000e+12, 0.63, 16900.0], kf0=[5.650000e+18, -0.97, 14600.0], falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! # Reaction 252 falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)', kf=[9.413000e+07, 1.917, 44987.2], kf0=[1.516000e+51, -10.27, 55390.0], falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 253 reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE ! # Reaction 254 reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE ! # Reaction 255 reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \CH3CO # ============================================================================== # ============================================================================== # \SUBSPECIES: \C2H3OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C2H3OH # ============================================================================== # ============================================================================== # \SUBSPECIES: CH2CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # DC CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! # DC LOW/ 6.000E+029 -3.800 43423.9/ # DC TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ # DC CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! # DC LOW/ 9.520E+033 -5.070 41300.0/ # DC TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ # ============================================================================== # \ENDSUBSPECIES: \CH2CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3CO3H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # DC CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 ! # DC PLOG/ 0.0100 1.880E+005 2.370 23730.0/ # DC PLOG/ 0.1000 1.880E+005 2.370 27370.0/ # DC PLOG/ 1.0000 2.510E+005 2.330 23800.0/ # DC PLOG/ 10.0000 7.050E+007 1.630 25290.0/ # DC CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 ! # DC PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ # DC PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ # DC PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ # DC PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ # ============================================================================== # \ENDSUBSPECIES: \CH3CO3H # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH2CO # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # Reaction 256 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.0, 0.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 257 reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 ! # Reaction 258 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # \AUTHOR: !\REF:WKM ESTIMATE ! # Reaction 259 reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF:WKM ESTIMATE ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 260 reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 ! # Reaction 261 reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) # \AUTHOR: !\REF:REG 2.11 ! # Reaction 262 reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE ! # Reaction 263 reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. ! # Reaction 264 reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0]) # \AUTHOR: !\REF:WKM CALCULATION ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 265 reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION ! # Reaction 266 reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION ! # ============================================================================== # \SUBSPECIES: \HCCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 267 three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 ! # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 268 reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 ! # Reaction 269 reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 ! # Reaction 270 reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:REG 2.11 ! # ============================================================================== # \ENDSUBSPECIES: \HCCO # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH2CO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5OH # \MECHCOMMENTS: # \MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: C2H5OH # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3OCH3 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \CH3OCH2O2H # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \CH3OCH2O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: \HO2CH2OCHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_UNIMOL \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \HO2CH2OCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \OCH2OCHO # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \OCH2OCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3OCH2O # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \CH3OCH2O # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3OCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3OCHO # \MECHCOMMENTS: # \MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 271 reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMBIN \A \N \EA # ______________________________________________________________________________ # Reaction 272 reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST ! # Reaction 273 reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! # DC IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+RO2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \NC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \NC3H7O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \IC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250?75, 2006 ! # IC3H7+O2<=>IC3H7O2 1.0E11 0.0 0.0 !\AUTHOR: !nour # PLOG/ 0.01 7.33e+005 1.33 -6345.64/ # PLOG/ 0.1 2.24e+011 -0.105 -3697.87/ # PLOG/ 1 1.54e+018 -2.02 -498.567/ # PLOG/ 10 6.74e+027 -4.85 3779.82/ # PLOG/ 100 1.67e+029 -5.15 5036.45/ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # IC3H7O2<=>C3H6+HO2 1.224E+09 1.28 30000 !\AUTHOR: !\REF: WARNING NO REFERENCE !nour # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_KHP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # ANALOGY TO IC4H7OOH DECOMPOSITION # ============================================================================== # \SUBSPECIES: \NC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \NC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \IC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour # IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour # IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour # IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour # IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour # ============================================================================== # \ENDSUBSPECIES: \IC3H7O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: C3H6O1-2/C3H6O1-3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: C3H8 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C3H6 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # LOW/ 4.270E+058 -11.940 9769.8/ # TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ # Reaction 274 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # Reaction 275 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # Reaction 276 pdep_arrhenius('C3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0], [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0], [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0], [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0], [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # dup # C3H6<=>C2H3+CH3 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # PLOG / +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 / # PLOG / +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 / # PLOG / +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 / # PLOG / +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 / # PLOG / +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 / # dup # Reaction 277 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0], [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0], [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0], [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0], [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # 6.40E+65 -1.42E+01 1.25E+05 # 8.05E+56 -1.15E+01 1.22E+05 # Reaction 278 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0], [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0], [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0], [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0], [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION # ______________________________________________________________________________ # Reaction 279 reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # Reaction 280 reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE ! # Reaction 281 reaction('C3H6 + O <=> C3H5-A + OH', [1.050000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !AC 5.240E+011 ! # Reaction 282 reaction('C3H6 + OH <=> C3H5-A + H2O', [7.430000e+05, 2.072, 1050.8]) # \AUTHOR: !\REF: WARNING: NO REFERENCE !AC 4.46E+006 ! # Reaction 283 reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! # Reaction 284 reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! # Reaction 285 reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0]) # \AUTHOR: !\REF: BILL ! # DC C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 ! # DC C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O # ______________________________________________________________________________ # C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 ! # C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H # ______________________________________________________________________________ # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ # Reaction 286 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0], [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6], [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1], [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0], [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST ! # Reaction 287 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1], [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9], options='duplicate') # \AUTHOR: !\REF: CURRAN EST ! # Reaction 288 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST ! # Reaction 289 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 # ______________________________________________________________________________ # Reaction 290 pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2', [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0], [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0], [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0], [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0]) # \AUTHOR: !\REF: WARNING ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION # ______________________________________________________________________________ # ! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB # ______________________________________________________________________________ # Reaction 291 reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). ! # Reaction 292 reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O # ______________________________________________________________________________ # DC C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+OH # ______________________________________________________________________________ # DC C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. ! # DC PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ # DC PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ # DC PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 # ______________________________________________________________________________ # Reaction 293 pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O', [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0], [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # DC C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! # DC PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ # DC PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2 # ______________________________________________________________________________ # C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ # PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ # PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ # PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ # PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ # DC C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # DC PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ # DC PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ # DC PLOG/ 1.0000 6.050E+005 1.390 595.1/ # DC PLOG/ 10.0000 3.100E+005 1.590 2677.6/ # DC PLOG/ 100.0000 5.070E-005 4.590 927.5/ # AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ # PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ # PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ # PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ # PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ # AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ # PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ # PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ # PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ # PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ # DC C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # DC PLOG/ 0.0010 2.600E+004 2.260 1510.3/ # DC PLOG/ 0.0100 5.130E+004 2.170 1675.5/ # DC PLOG/ 0.1000 3.990E+005 1.910 2218.3/ # DC PLOG/ 1.0000 1.750E+007 1.450 3428.0/ # DC PLOG/ 10.0000 1.350E+009 0.933 5173.0/ # DC PLOG/ 100.0000 2.240E+011 0.357 8001.3/ # DC PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ # Reaction 294 pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO', [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 # ______________________________________________________________________________ # \REACTIONCLASS: \R+CH3O2 # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH # ______________________________________________________________________________ # C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! # PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ # PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ # PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ # PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ # PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ # PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ # PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ # PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ # PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ # DUP # C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! # PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ # PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ # PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ # PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ # PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ # PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ # PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ # PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ # PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ # DUP # C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! # PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ # PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ # PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ # PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ # PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ # PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ # PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ # PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ # PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ # DUP # C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! # PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ # PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ # PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ # PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ # PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ # PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ # PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ # PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ # PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ # DUP # ============================================================================== # \SUBSPECIES: \C3H5OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C3H5OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 # ______________________________________________________________________________- # C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. ! # C3H6OH2-1+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. ! # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 295 pdep_arrhenius('C2H2 + CH3 <=> C3H5-A', [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0], [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0], [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 ! # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 ! # \MISC # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C3H3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # \C2HCHO # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C3H2 # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \C3H2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: C3H4-A/C3H4-P # ------------------------------------------------------------------------------ # ============================================================================== # \SUBSPECIES: \CH3CHCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_LUMPED \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \CH3CHCO # ============================================================================== # ------------------------------------------------------------------------------ # \SUBMECH: \CH3COCH3 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # DC CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) ! # DC PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ # DC PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ # DC PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ # DC PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ # DC PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3COCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H3CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # DC C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE ! # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: CH3COCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \PC4H9O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \SC4H9O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+QOOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C4_CYC_ETH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \\WARNING: KPS, 22/07/2015 THESE SPECIES HAVE BEEN MOVED FROM KUIWENS C6/C7 MECHANISM # ============================================================================== # \ENDSUBSPECIES: \C4_CYC_ETH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_POOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA # ______________________________________________________________________________ # C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # ______________________________________________________________________________ # \REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA # ______________________________________________________________________________ # 16_03!C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \IC4H10 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \TC4H9O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \TC4H9O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC4H9O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \IC4H9O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \TC3H6CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_OH_TERMINATION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \IC3H5CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \IC3H5CHO # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \TC3H6CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \SC4H7OH-I # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \SC4H7OH-I # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \IC3H7CHO\IC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \CC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \CC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_DECOMP \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \IC4KETII\IC4KETIT # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: IC4KETII\IC4KETIT # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \IC4H9O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \TC4H9O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \IC4H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \IC4H8 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_O2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_RAO2 \A \N \EA # ______________________________________________________________________________ # IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \ROH_O2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC4H7OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \IC4H6OH # \IC4H7O # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # \\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \IC4H7OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H6OHCHO # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \IC3H6OHCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \TC3H6OH # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \TC3H6OH # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \IC4H8 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H8-1\C4H8-2 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 296 falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 # Reaction 297 falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)', kf=[1.500000e+13, 0.0, 0.0], kf0=[1.550000e+56, -11.79, 8984.5], efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # *******************************************ABSTRACTION BY OH****************************************! # **************************************** ABSTRACTION BY HO2******************************************! # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RP_O2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RSP_O2 \A \N \EA # ______________________________________________________________________________ # 16_03!C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # ______________________________________________________________________________ # \REACTIONCLASS: \RSV_O2 \A \N \EA # ______________________________________________________________________________ # 16_03!CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # 16_03!CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # *******************************************H ADDITION*********************************************! # Reaction 298 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0], [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0], [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0], [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0], [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0], [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0], options='duplicate') # \AUTHOR: !\REF: ! # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 18% # Reaction 299 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0], [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0], [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0], [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0], [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0], [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0], options='duplicate') # \AUTHOR: !\REF: ! # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 300 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0], [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0], [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0], [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0], [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0], [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0], options='duplicate') # \AUTHOR: !\REF: ! # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 20% # Reaction 301 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0], [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0], [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0], [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0], [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0], [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0], options='duplicate') # \AUTHOR: !\REF: ! # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 18% # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 302 reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H8-1\C4H8-2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H6 # \MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? # \MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE # \MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # ============================================================================== # ============================================================================== # \SUBSPECIES: \FURAN # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: FURAN # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # \C2 # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H612 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \H_CAT_ISO \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H612 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H6-2 # \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H6-2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H4 # \MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \MISCELLANEOUS \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H4 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H2 # \MECHCOMMENTS: # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NC3H7CHO # \MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. # \MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMP \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \SUBSPECIES: \C2H5CHCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C2H5CHCO # ============================================================================== # ============================================================================== # \SUBSPECIES: \SC3H5CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \SC3H5CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \C2H3COCH3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # ============================================================================== # \ENDSUBSPECIES: \C2H3COCH3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC3H7CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5COCH3 # \MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? # \MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. # \MECHWARNINGS: # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # \\WARNING: REACTION CLASS MISSING? # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMP \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ______________________________________________________________________________ # no NC5H12 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # Ethanol sub-mech # REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 # REF:CURRAN, FIT TO NIST DATABASE # REF:JUAN LI'S PHD THESIS # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # REF:TAYLOR ET AL. 1996 # REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, # REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION # REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 # REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 # REF:CHANGED PRODUCTS FROM CH3+HCO # REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # REF:ESTIMATED FROM CW ZHOU BUTANOL+OH # REF:ANAOLGY WITH C2H5OH+HO2 # REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 # REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 # REF:1/ 2 OF C4H10+C2H5 # REF:ESTIMATE # REF:CURRAN, FIT TO NIST DATABASE # REF:WKM CALCULATION. # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 # FORMIC ACID CATALYZED KETO-ENOL ISOMERIZATION # \REACTIONCLASS: \AROMATIC_GROWTH not added # !!!end of aramco 2.0 # Ethanol sub-mech # Reaction 303 reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0]) # Reaction 304 pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH', [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3], [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0], [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0]) # Reaction 305 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.450000e+22, -1.74, 86355.0], kf0=[1.030000e+59, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # Reaction 306 falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', kf=[2.720000e+21, -1.74, 86355.0], kf0=[1.144000e+58, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 # Reaction 307 reaction('CH3CHO + H <=> CH3CO + H2', [6.550000e+04, 2.58, 1220.0]) # DC CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 # REF:CURRAN, FIT TO NIST DATABASE # Reaction 308 reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0]) # REF:JUAN LI'S PHD THESIS # Reaction 309 reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0]) # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 310 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0]) # REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 # Reaction 311 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0]) # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 312 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # REF:TAYLOR ET AL. 1996 # DC! CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 # DC CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 # Reaction 313 pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6], [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0], [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7], [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7], [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3], [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3]) # REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, # REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION # REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 # REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 # REF:CHANGED PRODUCTS FROM CH3+HCO # Reaction 314 pdep_arrhenius('C2H5OH <=> C2H4 + H2O', [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6], [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2], [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6], [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7], [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4], [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5]) # Reaction 315 pdep_arrhenius('C2H5OH <=> C2H5 + OH', [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4], [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4], [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8], [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0], [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2], [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7]) # Reaction 316 reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0]) # REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 317 reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+03, 2.68, 2910.0]) # Reaction 318 reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.0]) # MITTAL 2014 # Test_14 by Yang Li-----------------------------------------------------------------------------------! # !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH # C2H5OH+HO2<=>SC2H4OH+H2O2 1.230E-004 5.260 7475.1 !MITTAL 2014 !Adamu was 2.45e-5 # Reaction 319 reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [7.000000e-05, 5.26, 7475.1]) # Test_14 by Yang Li-----------------------------------------------------------------------------------! # REF:ANAOLGY WITH C2H5OH+HO2 # REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 # Reaction 320 reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0]) # REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 # Reaction 321 reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0]) # REF:1/ 2 OF C4H10+C2H5 # REF:ESTIMATE # DC C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 # REF:CURRAN, FIT TO NIST DATABASE # REF:WKM CALCULATION. # Reaction 322 pdep_arrhenius('SC2H4OH <=> CH3CHO + H', [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0], [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0], [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0], [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0], [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0], [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0], [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0], [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0]) # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 # Reaction 323 pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2', [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933