""" Acrolein and acetaldehyde optimized mechanism by Remy Mevel, last updated 2018. References: Chatelain, K. and Mevel, R. and Menon, S. and Blanquart, G. and Shepherd, J.E., Ignition and chemical kinetics of acrolein-oxygen-argon mixtures behind reflected shock waves, Fuel, 2014, Vol. 135, 498-508. and Mevel, R. and Chatelain, K. and Blanquart, G. and Shepherd, J.E., An updated reaction model for the high-temperature pyrolysis and oxidation of acetaldehyde, Fuel, 2018, Vol. 217, 226-239. """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="N H O C Ar I Kr", species="""KR OH* CH* CO2* O N2O N H H2 O2 OH HO2 H2O2 NH NO NH2 N2O3 HNO NO2 NNH NH3 N2H2 HONO NO3 HNO3 N2H3 N2H4 N2O4 NH2OH HNOH H2NO HNNO AR N2 H2O CH4 CH3 T-CH2 S-CH2 CH C C2H6 C2H5 C2H4 C2H3 C2H2 H2C2 C2H C2 C3H8 N-C3H7 I-C3H7 C3H6 A-C3H5 S-C3H5 T-C3H5 A-C3H4 P-C3H4 C3H3 C3H2 C4H6 I-C4H5 N-C4H5 C4H4 I-C4H3 N-C4H3 C4H2 CO CO2 HCO CH2O CH2OH CH3O CH3O2 CH3OH HCCO HCCOH CH2CO C2H5O CH3CHO CH2CHO C2O C3H2O C2H3CHO C3H5O C2H5O2 C4H P-C4H9 P-C4H8 C4H7 I-C4H8 T-C4H9 T-C4H9O CH3COCH3 I-C4H7 I-C3H5CHO I-C4H7O C2H3CO CHCHCHO CH2CCHO CH3CHCHCHO H2CN HCN HCNO CNO HNCO NCO HOCN NCN CN C2N2 CH3NO2 CH3NO CH3ONO2 H2CNO2 CH3ONO C2H4O CH3CO C2H5OH C2H3O C2H5I I C2H3I HI I2 CH2CHOH CHCHOH CH3CHOH CH3CH2CHOH CH3CH(OH)CH2 CH3CHCH2""", reactions='all', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='KR', atoms='Kr: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, 5.49095651E+00]), NASA([1000.00, 6000.00], [ 2.50001436E+00, -2.78190281E-08, 1.74071629E-11, -4.31400304E-15, 3.66743374E-19, -7.45380247E+02, 5.49087778E+00])), note='REFELEMENTg8/97') species(name='OH*', atoms='O:1 H:1', thermo=(NASA([300.00, 1200.00], [ 3.64731694E+00, 1.25257954E-04, -1.57633414E-06, 2.35110477E-09, -8.59505189E-13, 5.00201598E+04, 1.31534766E+00]), NASA([1200.00, 5000.00], [ 2.88272162E+00, 1.01398847E-03, -2.27695660E-07, 2.17486548E-11, -5.12777544E-16, 5.03010210E+04, 5.59529841E+00])), note='SDT18') species(name='CH*', atoms='C:1 H:1', thermo=(NASA([300.00, 1200.00], [ 3.26787506E+00, 1.59455142E-03, -4.00091436E-06, 4.65503017E-09, -1.60491694E-12, 1.03930175E+05, 3.04708316E+00]), NASA([1200.00, 5000.00], [ 2.19619188E+00, 2.34043357E-03, -7.05849639E-07, 9.00825919E-11, -3.85558568E-15, 1.04350881E+05, 9.17731364E+00])), note='SDT18') species(name='CO2*', atoms='O:2 C:1', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -3.73971000E+02, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -1.03030400E+03, -1.93489550E+00])), note='L7/88') species(name='O', atoms='O:1', thermo=(NASA([300.00, 1000.00], [ 2.94642900E+00, -1.63816600E-03, 2.42103200E-06, -1.60284300E-09, 3.89069600E-13, 2.91476400E+04, 2.96399500E+00]), NASA([1000.00, 5000.00], [ 2.54206000E+00, -2.75506200E-05, -3.10280300E-09, 4.55106700E-12, -4.36805200E-16, 2.92308000E+04, 4.92030800E+00])), note='120186') species(name='N2O', atoms='O:1 N:2', thermo=(NASA([300.00, 1000.00], [ 2.54305800E+00, 9.49219300E-03, -9.79277500E-06, 6.26384500E-09, -1.90182600E-12, 8.76510000E+03, 9.51122200E+00]), NASA([1000.00, 5000.00], [ 4.71897700E+00, 2.87371400E-03, -1.19749600E-06, 2.25055200E-10, -1.57533700E-14, 8.16581100E+03, -1.65725000E+00])), note='121286') species(name='N', atoms='N:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 5.61046380E+04, 4.19390880E+00]), NASA([1000.00, 6000.00], [ 2.41594290E+00, 1.74890650E-04, -1.19023690E-07, 3.02262440E-11, -2.03609830E-15, 5.61337750E+04, 4.64960950E+00])), note='L6/88') species(name='H', atoms='H:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716300E+04, -4.60117600E-01]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716300E+04, -4.60117600E-01])), note='120186') species(name='H2', atoms='H:2', thermo=(NASA([300.00, 1000.00], [ 3.29812400E+00, 8.24944200E-04, -8.14301500E-07, -9.47543400E-11, 4.13487200E-13, -1.01252100E+03, -3.29409400E+00]), NASA([1000.00, 5000.00], [ 2.99142300E+00, 7.00064400E-04, -5.63382900E-08, -9.23157800E-12, 1.58275200E-15, -8.35034000E+02, -1.35511000E+00])), note='121286') species(name='O2', atoms='O:2', thermo=(NASA([300.00, 1000.00], [ 3.21293600E+00, 1.12748600E-03, -5.75615000E-07, 1.31387700E-09, -8.76855400E-13, -1.00524900E+03, 6.03473800E+00]), NASA([1000.00, 5000.00], [ 3.69757800E+00, 6.13519700E-04, -1.25884200E-07, 1.77528100E-11, -1.13643500E-15, -1.23393000E+03, 3.18916600E+00])), note='121386') species(name='OH', atoms='O:1 H:1', thermo=(NASA([300.00, 1000.00], [ 3.63726600E+00, 1.85091000E-04, -1.67616500E-06, 2.38720300E-09, -8.43144200E-13, 3.60678200E+03, 1.35886000E+00]), NASA([1000.00, 5000.00], [ 2.88273000E+00, 1.01397400E-03, -2.27687700E-07, 2.17468400E-11, -5.12630500E-16, 3.88688800E+03, 5.59571200E+00])), note='121286') species(name='HO2', atoms='O:2 H:1', thermo=(NASA([200.00, 1000.00], [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, 3.71666245E+00]), NASA([1000.00, 3500.00], [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, 3.78510215E+00])), note='L5/89') species(name='H2O2', atoms='O:2 H:2', thermo=(NASA([300.00, 1000.00], [ 3.38875400E+00, 6.56922600E-03, -1.48501300E-07, -4.62580600E-09, 2.47151500E-12, -1.76631500E+04, 6.78536300E+00]), NASA([1000.00, 5000.00], [ 4.57316700E+00, 4.33613600E-03, -1.47468900E-06, 2.34890400E-10, -1.43165400E-14, -1.80069600E+04, 5.01137000E-01])), note='120186') species(name='NH', atoms='N:1 H:1', thermo=(NASA([300.00, 1000.00], [ 3.33975800E+00, 1.25300900E-03, -3.49164600E-06, 4.21881200E-09, -1.55761800E-12, 4.18504700E+04, 2.50718100E+00]), NASA([1000.00, 5000.00], [ 2.76024900E+00, 1.37534600E-03, -4.45191400E-07, 7.69279200E-11, -5.01759200E-15, 4.20782800E+04, 5.85719900E+00])), note='31387') species(name='NO', atoms='O:1 N:1', thermo=(NASA([300.00, 1000.00], [ 3.37654200E+00, 1.25306300E-03, -3.30275100E-06, 5.21781000E-09, -2.44626300E-12, 9.81796100E+03, 5.82959000E+00]), NASA([1000.00, 5000.00], [ 3.24543500E+00, 1.26913800E-03, -5.01589000E-07, 9.16928300E-11, -6.27541900E-15, 9.80084000E+03, 6.41729400E+00])), note='121286') species(name='NH2', atoms='N:1 H:2', thermo=(NASA([300.00, 1000.00], [ 3.43249300E+00, 3.29954000E-03, -6.61360000E-06, 8.59094700E-09, -3.57204700E-12, 2.17722800E+04, 3.09011100E+00]), NASA([1000.00, 5000.00], [ 2.96131100E+00, 2.93269900E-03, -9.06360000E-07, 1.61725700E-10, -1.20420000E-14, 2.19197700E+04, 5.77787800E+00])), note='121686') species(name='N2O3', atoms='O:3 N:2', thermo=(NASA([200.00, 1000.00], [ 5.81083964E+00, 1.43330962E-02, -1.96208597E-05, 1.73060735E-08, -6.46553954E-12, 8.19184453E+03, 1.20461321E+00]), NASA([1000.00, 6000.00], [ 9.08583845E+00, 3.37756330E-03, -1.31583890E-06, 2.30762329E-10, -1.47151267E-14, 7.27160146E+03, -1.55361904E+01])), note='L4/90') species(name='HNO', atoms='O:1 N:1 H:1', thermo=(NASA([300.00, 1000.00], [ 2.78440300E+00, 6.60964600E-03, -9.30022300E-06, 9.43798000E-09, -3.75314600E-12, 1.09187800E+04, 9.03562900E+00]), NASA([1000.00, 5000.00], [ 3.61514400E+00, 3.21248600E-03, -1.26033700E-06, 2.26729800E-10, -1.53623600E-14, 1.06619100E+04, 4.81026400E+00])), note='121286') species(name='NO2', atoms='O:2 N:1', thermo=(NASA([300.00, 1000.00], [ 2.67060000E+00, 7.83850100E-03, -8.06386500E-06, 6.16171500E-09, -2.32015000E-12, 2.89629100E+03, 1.16120700E+01]), NASA([1000.00, 5000.00], [ 4.68285900E+00, 2.46242900E-03, -1.04225900E-06, 1.97690200E-10, -1.39171700E-14, 2.26129200E+03, 9.88598500E-01])), note='121286') species(name='NNH', atoms='N:2 H:1', thermo=(NASA([250.00, 1000.00], [ 3.50134400E+00, 2.05358700E-03, 7.17041000E-07, 4.92134800E-10, -9.67117000E-13, 2.83334700E+04, 6.39183700E+00]), NASA([1000.00, 4000.00], [ 4.41534200E+00, 1.61438800E-03, -1.63289400E-07, -8.55984600E-11, 1.61479100E-14, 2.78802900E+04, 9.04288800E-01])), note='120186') species(name='NH3', atoms='N:1 H:3', thermo=(NASA([300.00, 1000.00], [ 2.20435200E+00, 1.01147600E-02, -1.46526500E-05, 1.44723500E-08, -5.32850900E-12, -6.52548800E+03, 8.12713800E+00]), NASA([1000.00, 5000.00], [ 2.46190400E+00, 6.05916600E-03, -2.00497700E-06, 3.13600300E-10, -1.93831700E-14, -6.49327000E+03, 7.47209700E+00])), note='121386') species(name='N2H2', atoms='N:2 H:2', thermo=(NASA([300.00, 1000.00], [ 1.61799900E+00, 1.30631200E-02, -1.71571200E-05, 1.60560800E-08, -6.09363900E-12, 2.46752600E+04, 1.37946700E+01]), NASA([1000.00, 5000.00], [ 3.37118500E+00, 6.03996800E-03, -2.30385400E-06, 4.06278900E-10, -2.71314400E-14, 2.41817200E+04, 4.98058500E+00])), note='121286') species(name='HONO', atoms='O:2 N:1 H:1', thermo=(NASA([300.00, 1000.00], [ 2.29041300E+00, 1.40992200E-02, -1.36787200E-05, 7.49878000E-09, -1.87690500E-12, -1.04319500E+04, 1.32807700E+01]), NASA([1000.00, 5000.00], [ 5.48689300E+00, 4.21806500E-03, -1.64914300E-06, 2.97187700E-10, -2.02114800E-14, -1.12686500E+04, -2.99700200E+00])), note='31787') species(name='NO3', atoms='O:3 N:1', thermo=(NASA([300.00, 1000.00], [ 1.22107600E+00, 1.87879700E-02, -1.34432100E-05, 1.27460100E-09, 1.35406000E-12, 7.47314400E+03, 1.84020300E+01]), NASA([1000.00, 5000.00], [ 7.12030700E+00, 3.24622800E-03, -1.43161300E-06, 2.79705300E-10, -2.01300800E-14, 5.86447900E+03, -1.21373000E+01])), note='121286') species(name='HNO3', atoms='O:3 N:1 H:1', thermo=(NASA([300.00, 1000.00], [ 1.35318500E+00, 2.22002500E-02, -1.97881200E-05, 8.77390800E-09, -1.65838400E-12, -1.73856300E+04, 1.85186800E+01]), NASA([1000.00, 5000.00], [ 7.00384500E+00, 5.81149300E-03, -2.33378900E-06, 4.28881400E-10, -2.95938500E-14, -1.88995200E+04, -1.04786300E+01])), note='121286') species(name='N2H3', atoms='N:2 H:3', thermo=(NASA([300.00, 1000.00], [ 3.17420400E+00, 4.71590700E-03, 1.33486700E-05, -1.91968500E-08, 7.48756400E-12, 1.72727000E+04, 7.55722400E+00]), NASA([1000.00, 5000.00], [ 4.44184600E+00, 7.21427100E-03, -2.49568400E-06, 3.92056500E-10, -2.29895000E-14, 1.66422100E+04, -4.27520500E-01])), note='120186') species(name='N2H4', atoms='N:2 H:4', thermo=(NASA([300.00, 1000.00], [ 6.44260600E-02, 2.74973000E-02, -2.89945100E-05, 1.74524000E-08, -4.42228200E-12, 1.04519200E+04, 2.12778900E+01]), NASA([1000.00, 5000.00], [ 4.97731700E+00, 9.59551900E-03, -3.54763900E-06, 6.12429900E-10, -4.02979500E-14, 9.34121900E+03, -2.96299000E+00])), note='121286') species(name='N2O4', atoms='O:4 N:2', thermo=(NASA([200.00, 1000.00], [ 3.02002308E+00, 2.95904321E-02, -3.01342458E-05, 1.42360407E-08, -2.44100049E-12, -6.40040162E+02, 1.18059606E+01]), NASA([1000.00, 6000.00], [ 1.15752899E+01, 4.01616086E-03, -1.57178323E-06, 2.68274309E-10, -1.66922019E-14, -2.92191226E+03, -3.19488439E+01])), note='RUS89') species(name='NH2OH', atoms='O:1 N:1 H:3', thermo=(NASA([200.00, 1000.00], [ 2.67285464E+00, 1.13645347E-02, -4.92179546E-06, -9.18041765E-11, 6.06669407E-13, -6.08956846E+03, 1.00068112E+01]), NASA([1000.00, 6000.00], [ 3.98241375E+00, 7.99825642E-03, -2.74883544E-06, 4.22874218E-10, -2.42498273E-14, -6.44279418E+03, 3.22666600E+00])), note='WRA032798') species(name='HNOH', atoms='O:1 N:1 H:2', thermo=(NASA([300.00, 1500.00], [ 2.12527400E+00, 1.06628180E-02, -7.60258800E-06, 3.08164100E-09, -5.72649800E-13, 9.55354400E+03, 1.30967180E+01]), NASA([1500.00, 4000.00], [ 6.39613400E+00, 1.82106700E-03, -1.87089100E-07, -7.84447100E-11, 1.44485550E-14, 7.85961500E+03, -1.04047850E+01])), note='102290') species(name='H2NO', atoms='O:1 N:1 H:2', thermo=(NASA([300.00, 1500.00], [ 2.53058900E+00, 8.59603500E-03, -5.47103000E-06, 2.27624900E-09, -4.64807300E-13, 6.86803000E+03, 1.12665060E+01]), NASA([1500.00, 4000.00], [ 5.67334600E+00, 2.29883600E-03, -1.77444500E-07, -1.10348180E-10, 1.85976200E-14, 5.56932500E+03, -6.15354000E+00])), note='102290') species(name='HNNO', atoms='O:1 N:2 H:1', thermo=(NASA([300.00, 1500.00], [ 2.23829800E+00, 1.35919970E-02, -1.17987280E-05, 5.39297000E-09, -1.01085890E-12, 2.66025800E+04, 1.41367890E+01]), NASA([1500.00, 4000.00], [ 6.99121700E+00, 1.87597000E-03, -2.12458400E-07, -6.71047200E-11, 1.23050800E-14, 2.49756600E+04, -1.12352290E+01])), note='103190') species(name='AR', atoms='Ar:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600100E+00]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600100E+00])), note='120186') species(name='N2', atoms='N:2', thermo=(NASA([300.00, 1000.00], [ 3.29867700E+00, 1.40824000E-03, -3.96322200E-06, 5.64151500E-09, -2.44485500E-12, -1.02090000E+03, 3.95037200E+00]), NASA([1000.00, 5000.00], [ 2.92664000E+00, 1.48797700E-03, -5.68476100E-07, 1.00970400E-10, -6.75335100E-15, -9.22797700E+02, 5.98052800E+00])), note='121286') species(name='H2O', atoms='O:1 H:2', thermo=(NASA([300.00, 1000.00], [ 3.38684200E+00, 3.47498200E-03, -6.35469600E-06, 6.96858100E-09, -2.50658800E-12, -3.02081100E+04, 2.59023300E+00]), NASA([1000.00, 5000.00], [ 2.67214600E+00, 3.05629300E-03, -8.73026000E-07, 1.20099600E-10, -6.39161800E-15, -2.98992100E+04, 6.86281700E+00])), note='20387') 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])), 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])), note='METHYLIU0702') species(name='T-CH2', atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, 1.56253185E+00]), NASA([1000.00, 3500.00], [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, 6.17119324E+00])), note='LS/93') species(name='S-CH2', atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, -7.69118967E-01]), NASA([1000.00, 3500.00], [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, 8.62650169E+00])), note='LS/93') species(name='CH', atoms='C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, 2.08401108E+00]), NASA([1000.00, 3500.00], [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, 5.48497999E+00])), note='TPIS79') species(name='C', atoms='C:1', thermo=(NASA([200.00, 1000.00], [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, 4.53130848E+00]), NASA([1000.00, 3500.00], [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, 4.80150373E+00])), note='L11/88') species(name='C2H6', atoms='C:2 H:6', thermo=(NASA([200.00, 1000.00], [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, 2.66682316E+00]), NASA([1000.00, 3500.00], [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, 1.51156107E+01])), note='L8/88') species(name='C2H5', atoms='C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, 4.70720924E+00]), NASA([1000.00, 3500.00], [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, 1.34624343E+01])), note='L12/92') species(name='C2H4', atoms='C:2 H:4', thermo=(NASA([200.00, 1000.00], [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, 4.09733096E+00]), NASA([1000.00, 3500.00], [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, 1.03053693E+01])), note='L1/91') species(name='C2H3', atoms='C:2 H:3', thermo=(NASA([200.00, 1000.00], [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, 8.51054025E+00]), NASA([1000.00, 3500.00], [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, 7.78732378E+00])), note='L2/92') species(name='C2H2', atoms='C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, 1.39397051E+01]), NASA([1000.00, 3500.00], [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, -1.23028121E+00])), note='L1/91') species(name='H2C2', atoms='C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 3.28154830E+00, 6.97647910E-03, -2.38552440E-06, -1.21044320E-09, 9.81895450E-13, 4.86217940E+04, 5.92039100E+00]), NASA([1000.00, 6000.00], [ 4.27803400E+00, 4.75628040E-03, -1.63010090E-06, 2.54628060E-10, -1.48863790E-14, 4.83166880E+04, 6.40237010E-01])), note='L12/89') species(name='C2H', atoms='C:2 H:1', thermo=(NASA([200.00, 1000.00], [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, 6.22296438E+00]), NASA([1000.00, 3500.00], [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, 6.63589475E+00])), note='L1/91') species(name='C2', atoms='C:2', thermo=(NASA([300.00, 1000.00], [ 6.99604500E+00, -7.40060100E-03, 3.23470300E-06, 4.80253500E-09, -3.29591700E-12, 9.89748700E+04, -1.38622680E+01]), NASA([1000.00, 5000.00], [ 4.13597800E+00, 6.53161800E-05, 1.83709900E-07, -5.29508500E-11, 4.71213700E-15, 9.96727200E+04, 7.47292300E-01]))) species(name='C3H8', atoms='C:3 H:8', thermo=(NASA([300.00, 1200.00], [ 4.63328044E-01, 3.02707210E-02, -4.98107073E-06, -8.61581294E-09, 3.81150487E-12, -1.39150305E+04, 2.11201251E+01]), NASA([1200.00, 5000.00], [ 7.53383893E+00, 1.88727422E-02, -6.27213187E-06, 9.14821315E-10, -4.78432927E-14, -1.64694698E+04, -1.78921611E+01])), note='SDT18') species(name='N-C3H7', atoms='C:3 H:7', thermo=(NASA([290.00, 1200.00], [ 2.86249909E-01, 3.20252872E-02, -1.43024102E-05, -3.31468536E-10, 1.46417616E-12, 1.07050054E+04, 2.42711990E+01]), NASA([1200.00, 5000.00], [ 7.70379110E+00, 1.60419613E-02, -5.28183346E-06, 7.62598307E-10, -3.93578357E-14, 8.29718895E+03, -1.54853127E+01])), note='SDT18') species(name='I-C3H7', atoms='C:3 H:7', thermo=(NASA([300.00, 1000.00], [ 5.47421257E+00, -8.42536682E-03, 8.04607759E-05, -9.49287824E-08, 3.59830971E-11, 9.04939013E+03, 3.40542323E+00]), NASA([1000.00, 5000.00], [ 5.30597255E+00, 1.89854588E-02, -6.74315384E-06, 1.07993730E-09, -6.42785036E-14, 7.78748910E+03, -2.23233935E+00])), note='000000') species(name='C3H6', atoms='C:3 H:6', thermo=(NASA([300.00, 1000.00], [-2.29261670E-03, 3.10261065E-02, -1.67151548E-05, 1.89594170E-09, 1.24957915E-12, 1.13437406E+03, 2.35719601E+01]), NASA([1000.00, 3000.00], [ 4.71697982E-01, 2.89513070E-02, -1.56601819E-05, 4.11443199E-09, -4.23075141E-13, 1.12603387E+03, 2.15237289E+01])), note='G3B3') species(name='A-C3H5', atoms='C:3 H:5', thermo=(NASA([300.00, 1000.00], [-1.03516444E+00, 3.75043366E-02, -3.26381242E-05, 1.47662613E-08, -2.43741154E-12, 1.88792254E+04, 2.71451071E+01]), NASA([1000.00, 3000.00], [ 2.28794927E+00, 2.36401575E-02, -1.27891450E-05, 3.36838540E-09, -3.47449449E-13, 1.83033514E+04, 1.14063418E+01])), note='G3B3') species(name='S-C3H5', atoms='C:3 H:5', thermo=(NASA([300.00, 1000.00], [ 3.13106581E-01, 3.18769663E-02, -2.53420013E-05, 1.02999073E-08, -1.35301854E-12, 3.13767683E+04, 2.23728832E+01]), NASA([1000.00, 3000.00], [ 2.02509360E+00, 2.35513249E-02, -1.28254556E-05, 3.39579222E-09, -3.51794724E-13, 3.11812042E+04, 1.46653302E+01])), note='G3B3') species(name='T-C3H5', atoms='C:3 H:5', thermo=(NASA([300.00, 1000.00], [ 8.80980628E-01, 2.96361924E-02, -2.52725602E-05, 1.43651816E-08, -3.89566621E-12, 2.92321259E+04, 2.00163594E+01]), NASA([1000.00, 3000.00], [ 3.15893724E+00, 2.04649335E-02, -1.00947812E-05, 2.41157382E-09, -2.26535162E-13, 2.87351148E+04, 8.93041515E+00])), note='G3B3') species(name='A-C3H4', atoms='C:3 H:4', thermo=(NASA([300.00, 1000.00], [ 3.68928265E-01, 2.89351397E-02, -2.44386408E-05, 1.12547166E-08, -2.03040262E-12, 2.17585256E+04, 1.95267211E+01]), NASA([1000.00, 3000.00], [ 2.56128757E+00, 1.95080128E-02, -1.04061366E-05, 2.70165173E-09, -2.75074329E-13, 2.13894289E+04, 9.20550397E+00])), note='G3B3') species(name='P-C3H4', atoms='C:3 H:4', thermo=(NASA([300.00, 1000.00], [ 1.46175323E+00, 2.46026602E-02, -1.90219395E-05, 8.60363422E-09, -1.66729240E-12, 2.09209793E+04, 1.49262585E+01]), NASA([1000.00, 3000.00], [ 2.81460543E+00, 1.85524496E-02, -9.55026768E-06, 2.39951370E-09, -2.37485257E-13, 2.07010771E+04, 8.60604972E+00])), note='G3B3') species(name='C3H3', atoms='C:3 H:3', thermo=(NASA([300.00, 1000.00], [ 1.40299238E+00, 3.01773327E-02, -3.98449373E-05, 2.93534629E-08, -8.70554579E-12, 3.93108220E+04, 1.51527845E+01]), NASA([1000.00, 3000.00], [ 6.14915291E+00, 9.34063166E-03, -3.75055354E-06, 6.90156316E-10, -4.60824994E-14, 3.83854848E+04, -7.45345215E+00])), note='G3B3') species(name='C3H2', atoms='C:3 H:2', thermo=(NASA([300.00, 1000.00], [ 4.52861333E+00, 1.77565501E-02, -2.54882946E-05, 2.01674629E-08, -6.28544707E-12, 6.35410087E+04, 8.09423748E-01]), NASA([1000.00, 3000.00], [ 7.67920588E+00, 3.85560826E-03, -8.23429967E-07, -6.18108592E-11, 2.93114202E-14, 6.29136323E+04, -1.42211873E+01])), note='G3B3') species(name='C4H6', atoms='C:4 H:6', thermo=(NASA([300.00, 1000.00], [ 4.01336263E+00, 4.44626850E-03, 7.80683019E-05, -1.11674129E-07, 4.60753846E-11, 1.14807231E+04, 6.77079654E+00]), NASA([1000.00, 3000.00], [-8.99531092E+00, 6.01715069E-02, -4.20057758E-05, 1.33330056E-08, -1.57423690E-12, 1.49296107E+04, 7.11866909E+01])), note='G3B3') species(name='I-C4H5', atoms='C:4 H:5', thermo=(NASA([300.00, 1000.00], [-3.31905498E-01, 4.40163876E-02, -4.27690246E-05, 2.31284316E-08, -5.17171519E-12, 3.67510686E+04, 2.56362838E+01]), NASA([1000.00, 3000.00], [ 4.34643669E+00, 2.45761440E-02, -1.30953685E-05, 3.38848125E-09, -3.43519633E-13, 3.58709780E+04, 3.29579091E+00])), note='G3B3') species(name='N-C4H5', atoms='C:4 H:5', thermo=(NASA([300.00, 1000.00], [-1.16849950E+00, 4.79006074E-02, -5.12377002E-05, 3.06244264E-08, -7.59906965E-12, 4.22787216E+04, 3.11630273E+01]), NASA([1000.00, 3000.00], [ 4.87674639E+00, 2.27534299E-02, -1.17714698E-05, 2.95251455E-09, -2.91456566E-13, 4.11081097E+04, 2.21507772E+00])), note='G3B3') species(name='C4H4', atoms='C:4 H:4', thermo=(NASA([300.00, 1000.00], [-2.31343354E-01, 4.11814497E-02, -4.47624056E-05, 2.75434157E-08, -7.06376813E-12, 3.40632704E+04, 2.42662442E+01]), NASA([1000.00, 3000.00], [ 4.97237210E+00, 1.93139904E-02, -9.81196508E-06, 2.43005054E-09, -2.37099738E-13, 3.30561454E+04, -6.23055157E-01])), note='G3B3') species(name='I-C4H3', atoms='C:4 H:3', thermo=(NASA([300.00, 1000.00], [ 3.02566263E+00, 3.04693624E-02, -3.68345185E-05, 2.60035352E-08, -7.62154351E-12, 5.80551505E+04, 9.87268458E+00]), NASA([1000.00, 3000.00], [ 7.29283596E+00, 1.21664949E-02, -5.50925306E-06, 1.19291350E-09, -1.00493092E-13, 5.71961011E+04, -1.05737251E+01])), note='G3B3') species(name='N-C4H3', atoms='C:4 H:3', thermo=(NASA([300.00, 1000.00], [-3.55175031E-02, 4.30508503E-02, -5.75729147E-05, 4.15883142E-08, -1.20750857E-11, 6.43506593E+04, 2.43816855E+01]), NASA([1000.00, 3000.00], [ 7.25330164E+00, 1.19580846E-02, -5.26715675E-06, 1.09981875E-09, -8.84016751E-14, 6.28977574E+04, -1.05283126E+01])), note='G3B3') species(name='C4H2', atoms='C:4 H:2', thermo=(NASA([300.00, 1000.00], [ 1.73325212E-01, 4.53949030E-02, -7.30123830E-05, 5.95251736E-08, -1.87484716E-11, 5.42239385E+04, 1.80184355E+01]), NASA([1000.00, 3000.00], [ 9.75839793E+00, 3.78873223E-03, 3.06142015E-07, -6.33655024E-10, 1.12930032E-13, 5.22698696E+04, -2.79084005E+01])), note='G3B3') species(name='CO', atoms='O:1 C:1', thermo=(NASA([200.00, 1000.00], [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, 3.50840928E+00]), NASA([1000.00, 3500.00], [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, 7.81868772E+00])), note='TPIS79') species(name='CO2', atoms='O:2 C:1', thermo=(NASA([200.00, 1000.00], [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, 9.90105222E+00]), NASA([1000.00, 3500.00], [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, 2.27163806E+00])), note='L7/88') species(name='HCO', atoms='O:1 C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, 3.39437243E+00]), NASA([1000.00, 3500.00], [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, 9.79834492E+00])), note='L12/89') species(name='CH2O', atoms='O:1 C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, 6.02812900E-01]), NASA([1000.00, 3500.00], [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, 1.36563230E+01])), note='L8/88') species(name='CH2OH', atoms='O:1 C:1 H:3', thermo=(NASA([200.00, 1000.00], [ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06, -1.04532012E-08, 4.36967278E-12, -3.19391367E+03, 5.47302243E+00]), NASA([1000.00, 3500.00], [ 3.69266569E+00, 8.64576797E-03, -3.75101120E-06, 7.87234636E-10, -6.48554201E-14, -3.24250627E+03, 5.81043215E+00])), note='GUNL93') species(name='CH3O', atoms='O:1 C:1 H:3', thermo=(NASA([300.00, 1200.00], [ 2.40884765E+00, 5.00534080E-03, 1.08450180E-05, -1.29840901E-08, 4.06713829E-12, 9.48140358E+02, 1.18879704E+01]), NASA([1200.00, 3000.00], [ 3.77046712E+00, 7.87220197E-03, -2.65692210E-06, 3.94619132E-10, -2.11470917E-14, 1.26244077E+02, 2.92837784E+00])), note='SDT18') species(name='CH3O2', atoms='O:2 C:1 H:3', thermo=(NASA([200.00, 1000.00], [ 4.76597792E+00, -3.51077148E-03, 4.54394152E-05, -5.66763729E-08, 2.21591482E-11, -4.82401289E+02, 4.76095141E+00]), NASA([1000.00, 6000.00], [ 5.92505819E+00, 9.00194542E-03, -3.24254309E-06, 5.24362718E-10, -3.14263003E-14, -1.53258958E+03, -4.93669747E+00])), note='PEROXYMETHT04/02') species(name='CH3OH', atoms='O:1 C:1 H:4', thermo=(NASA([200.00, 1000.00], [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, -1.50409823E+00]), NASA([1000.00, 3500.00], [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, 1.45023623E+01])), note='L8/88') species(name='HCCO', atoms='O:1 C:2 H:1', thermo=(NASA([300.00, 1200.00], [ 2.64850363E+00, 1.47225587E-02, -1.63015359E-05, 9.53630243E-09, -2.23265804E-12, 2.00198218E+04, 1.08366724E+01]), NASA([1200.00, 4000.00], [ 5.62808734E+00, 4.08556062E-03, -1.59359682E-06, 2.86298777E-10, -1.94115071E-14, 1.93249358E+04, -3.93346841E+00])), note='SDT18') species(name='HCCOH', atoms='O:1 C:2 H:2', thermo=(NASA([300.00, 1200.00], [ 2.45079699E+00, 2.20596596E-02, -2.77434352E-05, 1.86450406E-08, -4.86850786E-12, 7.91169085E+03, 8.84684926E+00]), NASA([1200.00, 5000.00], [ 5.92369599E+00, 6.79258488E-03, -2.56598276E-06, 4.49907378E-10, -2.99424353E-14, 7.25867044E+03, -7.61146324E+00])), note='SDT18') species(name='CH2CO', atoms='O:1 C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, 9.34397568E-09, -2.01457615E-12, -7.04291804E+03, 1.22156480E+01]), NASA([1000.00, 3500.00], [ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06, 9.23345882E-10, -7.94838201E-14, -7.55105311E+03, 6.32247205E-01])), note='L5/90') species(name='C2H5O', atoms='O:1 C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 4.30742680E+00, 6.41472050E-03, 3.11397140E-05, -4.33140830E-08, 1.72761840E-11, -3.40275240E+03, 5.90258370E+00]), NASA([1000.00, 6000.00], [ 6.68899820E+00, 1.31256760E-02, -4.70388400E-06, 7.58585520E-10, -4.54133060E-14, -4.74578320E+03, -9.69837550E+00])), note='RADICALIU2/03') species(name='CH3CHO', atoms='O:1 C:2 H:4', thermo=(NASA([500.00, 1000.00], [ 7.35334500E-01, 2.19431470E-02, -1.30013200E-05, 4.33393610E-09, -7.30642150E-13, -2.07086980E+04, 2.15504280E+01]), NASA([1000.00, 2500.00], [ 1.29442970E+00, 2.01562280E-02, -1.06647260E-05, 2.78512500E-09, -2.90601030E-13, -2.08540040E+04, 1.87132170E+01]))) species(name='CH2CHO', atoms='O:1 C:2 H:3', thermo=(NASA([300.00, 1000.00], [ 1.09685733E+00, 2.20228796E-02, -1.44583444E-05, 3.00779578E-09, 6.08992877E-13, 1.06943322E+03, 1.90094813E+01]), NASA([1000.00, 3000.00], [ 2.42606357E+00, 1.72400021E-02, -9.77132119E-06, 2.66555672E-09, -2.82120078E-13, 8.33106990E+02, 1.26038737E+01])), note='G3B3') species(name='C2O', atoms='O:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.86278214E+00, 1.19701204E-02, -1.80851222E-05, 1.52777730E-08, -5.20063163E-12, 3.37501779E+04, 8.89759099E+00]), NASA([1000.00, 6000.00], [ 5.42468378E+00, 1.85393945E-03, -5.17932956E-07, 6.77646230E-11, -3.53315237E-15, 3.31537194E+04, -3.69608405E+00])), note='g8/00') species(name='C3H2O', atoms='O:1 C:3 H:2', thermo=(NASA([300.00, 1000.00], [ 1.89401982E+00, 2.66301486E-02, -2.97185216E-05, 1.94290386E-08, -5.43402767E-12, 1.37271761E+04, 1.55182339E+01]), NASA([1000.00, 3000.00], [ 5.51551710E+00, 1.20296564E-02, -6.09058988E-06, 1.48866261E-09, -1.42588474E-13, 1.29567538E+04, -2.05439127E+00])), note='G3B3') species(name='C2H3CHO', atoms='O:1 C:3 H:4', thermo=(NASA([300.00, 1000.00], [ 1.35468752E+00, 2.51786832E-02, -6.38495412E-06, -8.54691990E-09, 5.01787204E-12, -9.82071494E+03, 1.87425730E+01]), NASA([1000.00, 3000.00], [ 1.29657551E+00, 2.72986776E-02, -1.59475123E-05, 4.45066114E-09, -4.79033268E-13, -9.78509496E+03, 1.88469805E+01])), note='G3B3') species(name='C3H5O', atoms='O:1 C:3 H:5', thermo=(NASA([300.00, 1000.00], [ 1.19822582E+00, 3.05579837E-02, -1.80630276E-05, 4.86150033E-09, -4.19854562E-13, 9.58217784E+03, 2.15566221E+01]), NASA([1000.00, 5000.00], [ 3.39074577E+00, 2.41301620E-02, -1.13650894E-05, 1.97900938E-09, 0.00000000E+00, 9.00757452E+03, 1.03459501E+01])), note='000000') species(name='C2H5O2', atoms='O:2 C:2 H:5', thermo=(NASA([300.00, 1200.00], [ 2.59989227E+00, 2.42958598E-02, -5.85507145E-06, -5.42216683E-09, 2.69208262E-12, -2.71698074E+03, 1.59302863E+01]), NASA([1200.00, 5000.00], [ 7.82723528E+00, 1.53475765E-02, -5.81116023E-06, 1.04657354E-09, -7.15259015E-14, -4.55036780E+03, -1.27189932E+01])), note='SDT18') species(name='C4H', atoms='C:4 H:1', thermo=(NASA([300.00, 1000.00], [ 3.23559253E+00, 2.27091533E-02, -3.18443291E-05, 2.44864804E-08, -7.57986440E-12, 9.57310953E+04, 7.90671244E+00]), NASA([1000.00, 3000.00], [ 7.44964925E+00, 5.23173174E-03, -1.96340383E-06, 3.00667811E-10, -1.16121546E-14, 9.48282437E+04, -1.24961267E+01])), note='G3B3') species(name='P-C4H9', atoms='C:4 H:9', thermo=(NASA([300.00, 1000.00], [-4.37779725E-01, 4.78972364E-02, -3.14023159E-05, 1.09786472E-08, -1.62010664E-12, 7.68945248E+03, 2.86852732E+01]), NASA([1000.00, 5000.00], [ 3.81812330E+00, 3.40790489E-02, -1.49135433E-05, 2.43205247E-09, 0.00000000E+00, 6.65901304E+03, 7.30417607E+00])), note='000000') species(name='P-C4H8', atoms='C:4 H:8', thermo=(NASA([300.00, 1000.00], [-8.31372089E-01, 4.52580978E-02, -2.93658559E-05, 1.00220436E-08, -1.43191680E-12, -1.57875035E+03, 2.95084236E+01]), NASA([1000.00, 5000.00], [ 3.04470367E+00, 3.27451765E-02, -1.45363237E-05, 2.39744017E-09, 0.00000000E+00, -2.52177534E+03, 1.00151514E+01])), note='000000') species(name='C4H7', atoms='C:4 H:7', thermo=(NASA([200.00, 1000.00], [ 5.07355313E+00, 5.27619329E-03, 6.23441322E-05, -8.54203458E-08, 3.45890031E-11, 2.24615054E+04, 5.60318035E+00]), NASA([1000.00, 6000.00], [ 8.49073768E+00, 1.91056974E-02, -6.74370664E-06, 1.07343267E-09, -6.36251837E-14, 2.04659294E+04, -1.74555814E+01])), note='3butene-1ylT05/04') species(name='I-C4H8', atoms='C:4 H:8', thermo=(NASA([300.00, 1000.00], [ 9.38433173E-01, 3.90547287E-02, -2.16437148E-05, 5.87267077E-09, -6.14435479E-13, -3.74817891E+03, 1.91442985E+01]), NASA([1000.00, 5000.00], [ 2.86958571E+00, 3.29649207E-02, -1.46431210E-05, 2.41629691E-09, 0.00000000E+00, -4.22675236E+03, 9.39239621E+00])), note='000000') species(name='T-C4H9', atoms='C:4 H:9', thermo=(NASA([300.00, 1000.00], [-2.73729203E+00, 4.55390345E-02, -2.26390939E-05, 4.56951052E-09, -1.55321795E-13, 4.87138887E+03, 4.14144877E+01]), NASA([1000.00, 5000.00], [-1.58631603E+00, 4.22347506E-02, -1.93281324E-05, 3.25653506E-09, 0.00000000E+00, 4.56608047E+03, 3.55114583E+01])), note='000000') species(name='T-C4H9O', atoms='O:1 C:4 H:9', thermo=(NASA([300.00, 1000.00], [-7.70464068E-01, 5.81926660E-02, -4.36197921E-05, 1.74942219E-08, -2.91836040E-12, -1.36502805E+04, 2.77576513E+01]), NASA([1000.00, 5000.00], [ 6.29676884E+00, 3.48948567E-02, -1.53075119E-05, 2.49415763E-09, 0.00000000E+00, -1.53396915E+04, -7.64896367E+00])), note='000000') species(name='CH3COCH3', atoms='O:1 C:3 H:6', thermo=(NASA([200.00, 1000.00], [ 5.55638920E+00, -2.83863547E-03, 7.05722951E-05, -8.78130984E-08, 3.40290951E-11, -2.78325393E+04, 2.31960221E+00]), NASA([1000.00, 6000.00], [ 7.29796974E+00, 1.75656913E-02, -6.31678065E-06, 1.02025553E-09, -6.10903592E-14, -2.95368927E+04, -1.27591704E+01])), note='acetoneATcTA') species(name='I-C4H7', atoms='C:4 H:7', thermo=(NASA([300.00, 1000.00], [-7.20881697E-04, 4.36495730E-02, -3.16385877E-05, 1.23984983E-08, -2.04378360E-12, 1.45717785E+04, 2.33234340E+01]), NASA([1000.00, 5000.00], [ 4.86718299E+00, 2.75411161E-02, -1.19816020E-05, 1.93828198E-09, 0.00000000E+00, 1.34120718E+04, -1.04709781E+00])), note='000000') species(name='I-C3H5CHO', atoms='O:1 C:4 H:6', thermo=(NASA([300.00, 1000.00], [ 6.27183793E-01, 4.66780254E-02, -3.74430631E-05, 1.58330542E-08, -2.73952155E-12, -1.57203117E+04, 2.16034294E+01]), NASA([1000.00, 5000.00], [ 7.19597854E+00, 2.49956291E-02, -1.10451332E-05, 1.80920430E-09, 0.00000000E+00, -1.72891601E+04, -1.12990296E+01])), note='000000') species(name='I-C4H7O', atoms='O:1 C:4 H:7', thermo=(NASA([300.00, 1000.00], [ 1.74700687E+00, 4.07783436E-02, -2.44750243E-05, 7.06502958E-09, -7.51570589E-13, 4.86979233E+03, 1.94535999E+01]), NASA([1000.00, 5000.00], [ 4.69209202E+00, 3.18284586E-02, -1.46589391E-05, 2.50217365E-09, 0.00000000E+00, 4.11802116E+03, 4.48457419E+00])), note='000000') species(name='C2H3CO', atoms='O:1 C:3 H:3', thermo=(NASA([300.00, 1000.00], [ 1.81822394E+00, 2.47165506E-02, -1.47624622E-05, 1.77817166E-09, 1.19444752E-12, 9.13355208E+03, 1.72048582E+01]), NASA([1000.00, 3000.00], [ 3.17850438E+00, 2.03364037E-02, -1.16152012E-05, 3.18296874E-09, -3.37744056E-13, 8.86949716E+03, 1.05296724E+01])), note='G3B3') species(name='CHCHCHO', atoms='O:1 C:3 H:3', thermo=(NASA([300.00, 1000.00], [ 1.31518847E+00, 2.87626171E-02, -2.27393898E-05, 8.51188934E-09, -9.27416944E-13, 2.02266478E+04, 1.92078110E+01]), NASA([1000.00, 3000.00], [ 3.83986836E+00, 1.94238840E-02, -1.10248390E-05, 3.00026779E-09, -3.16292866E-13, 1.97221648E+04, 6.93382406E+00])), note='G3B3') species(name='CH2CCHO', atoms='O:1 C:3 H:3', thermo=(NASA([300.00, 1000.00], [ 2.78203018E+00, 2.13458425E-02, -9.29874587E-06, -2.10436204E-09, 2.20004916E-12, 2.04857536E+04, 1.37862038E+01]), NASA([1000.00, 3000.00], [ 3.33220805E+00, 2.05165104E-02, -1.18373717E-05, 3.26017446E-09, -3.46707274E-13, 2.03646676E+04, 1.09328650E+01])), note='G3B3') species(name='CH3CHCHCHO', atoms='O:1 C:4 H:6', thermo=(NASA([290.00, 1200.00], [-1.03191977E+00, 3.63955116E-02, -2.92179941E-06, -1.79277739E-08, 7.98700215E-12, -1.41852281E+04, 3.53656056E+01]), NASA([1200.00, 3000.00], [ 1.98824772E+01, -2.09194768E-02, 4.45409525E-05, -2.60390905E-08, 4.86855187E-12, -1.95974109E+04, -7.20255479E+01])), note='SDT18') species(name='H2CN', atoms='N:1 C:1 H:2', thermo=(NASA([300.00, 1000.00], [ 2.85166100E+00, 5.69523300E-03, 1.07114000E-06, -1.62261200E-09, -2.35110800E-13, 2.86378200E+04, 8.99275100E+00]), NASA([1000.00, 4000.00], [ 5.20970300E+00, 2.96929100E-03, -2.85558900E-07, -1.63555000E-10, 3.04325900E-14, 2.76771100E+04, -4.44447800E+00]))) species(name='HCN', atoms='N:1 C:1 H:1', thermo=(NASA([300.00, 1000.00], [ 2.41778700E+00, 9.03185600E-03, -1.10772700E-05, 7.98014100E-09, -2.31114100E-12, 1.50104400E+04, 8.22289100E+00]), NASA([1000.00, 4000.00], [ 3.42645700E+00, 3.92419000E-03, -1.60113800E-06, 3.16196600E-10, -2.43285000E-14, 1.48555200E+04, 3.60779500E+00]))) species(name='HCNO', atoms='N:1 O:1 C:1 H:1', thermo=(NASA([250.00, 1000.00], [ 3.18485900E+00, 9.75231600E-03, -1.28020300E-06, -6.16310400E-09, 3.22627500E-12, 1.79790700E+04, 6.12384400E+00]), NASA([1000.00, 4000.00], [ 6.69241200E+00, 2.36836000E-03, -2.37151000E-07, -1.27550300E-10, 2.40713700E-14, 1.69473700E+04, -1.24543400E+01]))) species(name='CNO', atoms='N:1 O:1 C:1', thermo=(NASA([300.00, 1500.00], [ 3.81986300E+00, 6.41625500E-03, -5.30331200E-06, 2.30821100E-09, -4.25641400E-13, 4.77597900E+04, 4.50730000E+00]), NASA([1500.00, 4000.00], [ 6.32859800E+00, 7.39040100E-04, -1.11076100E-07, -1.84649800E-11, 4.40081600E-15, 4.68338700E+04, -9.09183900E+00]))) species(name='HNCO', atoms='N:1 O:1 C:1 H:1', thermo=(NASA([300.00, 1400.00], [ 3.85846700E+00, 6.39034200E-03, -9.01662800E-07, -1.89822400E-09, 7.65138000E-13, -1.56234300E+04, 4.88249300E+00]), NASA([1400.00, 4000.00], [ 6.54530700E+00, 1.96576000E-03, -1.56266400E-07, -1.07431800E-10, 1.87468000E-14, -1.66477300E+04, -1.00388000E+01]))) species(name='NCO', atoms='N:1 O:1 C:1', thermo=(NASA([300.00, 1400.00], [ 3.35959300E+00, 5.39323900E-03, -8.14458500E-07, -1.91286800E-09, 7.83679400E-13, 1.46280900E+04, 6.54969400E+00]), NASA([1400.00, 4000.00], [ 6.07234600E+00, 9.22782900E-04, -9.84557400E-08, -4.76412300E-11, 9.09044500E-15, 1.35982000E+04, -8.50729300E+00]))) species(name='HOCN', atoms='N:1 O:1 C:1 H:1', thermo=(NASA([300.00, 1400.00], [ 3.78942400E+00, 5.38798100E-03, -6.51827000E-07, -1.42016400E-09, 5.36796900E-13, -3.13533500E+03, 6.66705200E+00]), NASA([1400.00, 4000.00], [ 6.02211200E+00, 1.92953000E-03, -1.45502900E-07, -1.04581100E-10, 1.79481400E-14, -4.04032100E+03, -5.86643300E+00]))) species(name='NCN', atoms='N:2 C:1', thermo=(NASA([300.00, 1500.00], [ 3.10127000E+00, 9.98167400E-03, -9.92070100E-06, 4.75891900E-09, -8.96862600E-13, 5.28575700E+04, 7.31757900E+00]), NASA([1500.00, 4000.00], [ 6.65212100E+00, 6.10803400E-04, -1.38972700E-07, 2.69554900E-12, 1.66994400E-15, 5.17240300E+04, -1.13851700E+01]))) species(name='CN', atoms='N:1 C:1', thermo=(NASA([300.00, 1000.00], [ 3.66320400E+00, -1.15652900E-03, 2.16340900E-06, 1.85420800E-10, -8.21469500E-13, 5.12811800E+04, 3.73901600E+00]), NASA([1000.00, 5000.00], [ 3.72012000E+00, 1.51835100E-04, 1.98738100E-07, -3.79837100E-11, 1.32823000E-15, 5.11162600E+04, 2.88859700E+00]))) species(name='C2N2', atoms='C:2 N:2', thermo=(NASA([300.00, 1200.00], [ 4.56913109E+00, 9.65281602E-03, -7.57954076E-06, 2.98487475E-09, -4.52432285E-13, 3.54488112E+04, 4.50181035E-01]), NASA([1200.00, 5000.00], [ 6.54791195E+00, 3.98485876E-03, -1.63430359E-06, 3.03879163E-10, -2.11115442E-14, 3.49059221E+04, -9.73789256E+00])), note='SDT18') species(name='CH3NO2', atoms='C:1 O:2 N:1 H:3', thermo=(NASA([300.00, 1200.00], [ 1.46899822E+00, 1.97885559E-02, -3.68463822E-06, -6.38992216E-09, 2.95757902E-12, -1.02550512E+04, 1.90334583E+01]), NASA([1200.00, 4000.00], [ 7.25773356E+00, 9.74296914E-03, -3.30010113E-06, 4.97638151E-10, -2.73114242E-14, -1.22752433E+04, -1.26511501E+01])), note='SDT18') species(name='CH3NO', atoms='N:1 O:1 C:1 H:3', thermo=(NASA([300.00, 1500.00], [ 2.10995500E+00, 1.51782200E-02, -7.07178900E-06, 1.51061100E-09, -1.60420400E-13, 8.29361200E+03, 1.56970200E+01]), NASA([1500.00, 4000.00], [ 8.82054700E+00, 3.70623300E-03, -2.89474100E-07, -1.89791000E-10, 3.23754400E-14, 5.36286200E+03, -2.21322000E+01]))) species(name='CH3ONO2', atoms='C:1 O:3 N:1 H:3', thermo=(NASA([300.00, 1700.00], [ 1.20193399E+00, 3.18456918E-02, -2.27086907E-05, 7.89027374E-09, -1.08775020E-12, -1.46998494E+04, 2.06509988E+01]), NASA([1700.00, 4000.00], [ 1.43617856E+01, 4.11240410E-03, -5.11395086E-07, -1.49622005E-10, 3.01196673E-14, -1.97356950E+04, -5.13329988E+01])), note='SDT18') species(name='H2CNO2', atoms='N:1 O:2 C:1 H:2', thermo=(NASA([300.00, 1500.00], [ 1.16569600E+00, 2.89049000E-02, -2.81766300E-05, 1.38756900E-08, -2.72759500E-12, 1.69454600E+04, 1.88829300E+01]), NASA([1500.00, 4000.00], [ 1.12748100E+01, 2.58471100E-03, -3.93433100E-07, -5.61496900E-11, 1.39240000E-14, 1.36047000E+04, -3.46195100E+01]))) species(name='CH3ONO', atoms='C:1 O:2 N:1 H:3', thermo=(NASA([300.00, 1700.00], [ 1.83620686E+00, 2.42428528E-02, -1.66020502E-05, 5.78165842E-09, -8.16584347E-13, -9.16384324E+03, 1.66556058E+01]), NASA([1700.00, 4000.00], [ 1.13612211E+01, 4.15945538E-03, -4.14626356E-07, -1.69499740E-10, 3.02860702E-14, -1.28241654E+04, -3.54664282E+01])), note='SDT18') species(name='C2H4O', atoms='O:1 C:2 H:4', thermo=(NASA([300.00, 1200.00], [-8.97502490E-01, 2.59174406E-02, -1.20355905E-05, -6.59465277E-10, 1.46745789E-12, -7.10941012E+03, 2.71305394E+01]), NASA([1200.00, 5000.00], [ 5.92474075E+00, 1.11210128E-02, -3.74358017E-06, 5.54179011E-10, -2.95531435E-14, -9.30301665E+03, -9.37723207E+00])), note='SDT18') species(name='CH3CO', atoms='O:1 C:2 H:3', thermo=(NASA([300.00, 1000.00], [ 6.30794300E+00, -1.23879400E-02, 5.80949300E-05, -6.30433000E-08, 2.27377300E-11, -2.94397000E+03, -2.35001300E+00]), NASA([1000.00, 5000.00], [ 5.11531100E+00, 9.86132700E-03, -3.94642000E-06, 7.29748000E-10, -5.06052100E-14, -3.58111300E+03, -9.00786600E-01]))) species(name='C2H5OH', atoms='O:1 C:2 H:6', thermo=(NASA([300.00, 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, 5000.00], [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06, 8.62250110E-10, -5.12897870E-14, -3.15256210E+04, -9.47302020E+00]))) species(name='C2H3O', atoms='O:1 C:2 H:3', thermo=(NASA([290.00, 1200.00], [ 1.80566987E+00, 7.11327396E-03, 1.84141520E-05, -2.31228065E-08, 7.42525768E-12, 1.58425654E+04, 3.04393680E+01]), NASA([1200.00, 3000.00], [ 4.79322811E-01, 2.07161452E-02, -1.26963846E-05, 3.45902072E-09, -3.54122660E-13, 1.56512820E+04, 3.46411098E+01])), note='SDT18') species(name='C2H5I', atoms='I:1 C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 2.63041302E+00, 1.89595239E-02, 1.17450857E-05, -3.10554440E-08, 1.46462936E-11, -2.52381380E+03, 1.49681231E+01]), NASA([1000.00, 6000.00], [ 7.97461860E+00, 1.28549646E-02, -4.59993101E-06, 7.40450718E-10, -4.42307467E-14, -4.37826965E+03, -1.45972741E+01])), note='ATcT/A') species(name='I', atoms='I:1', thermo=(NASA([200.00, 1000.00], [ 2.50041683E+00, -4.48046831E-06, 1.69962536E-08, -2.67708030E-11, 1.48927452E-14, 1.20947990E+04, 7.49816581E+00]), NASA([1000.00, 6000.00], [ 2.61667712E+00, -2.66010320E-04, 1.86060150E-07, -3.81927472E-11, 2.52036053E-15, 1.20582790E+04, 6.87896653E+00])), note='J6/82') species(name='C2H3I', atoms='I:1 C:2 H:3', thermo=(NASA([200.00, 1000.00], [ 2.74108792E+00, 1.25141822E-02, 8.60970302E-06, -2.16359126E-08, 1.00821068E-11, 1.42911282E+04, 1.64780120E+01]), NASA([1000.00, 6000.00], [ 6.44273647E+00, 8.41887780E-03, -3.00447900E-06, 4.82844717E-10, -2.88126081E-14, 1.30010205E+04, -4.03486413E+00])), note='IodoethyleT6/11') species(name='HI', atoms='I:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.55499590E+00, -3.48919962E-04, 2.02666229E-07, 1.78572096E-09, -1.21092442E-12, 2.14501374E+03, 4.67388039E+00]), NASA([1000.00, 6000.00], [ 2.97348457E+00, 1.43564535E-03, -5.02266380E-07, 8.15769578E-11, -4.90179013E-15, 2.25405142E+03, 7.52526168E+00])), note='j9/61') species(name='I2', atoms='I:2', thermo=(NASA([200.00, 1000.00], [ 3.87234634E+00, 3.64265414E-03, -7.95349191E-06, 7.82149773E-09, -2.80608071E-12, 6.24644830E+03, 8.49410267E+00]), NASA([1000.00, 6000.00], [ 4.56588102E+00, -3.42229361E-04, 4.84410977E-07, -1.42632157E-10, 1.14951099E-14, 6.16023838E+03, 5.41958286E+00])), note='gastpis89') species(name='CH2CHOH', atoms='O:1 C:2 H:4', thermo=(NASA([500.00, 1000.00], [ 2.44727140E-01, 3.39227630E-02, -3.85588170E-05, 2.44206040E-08, -6.31192080E-12, -1.62628490E+04, 2.14500510E+01]), NASA([1000.00, 2500.00], [ 5.10355650E+00, 1.36018880E-02, -6.32056090E-06, 1.47140060E-09, -1.38927310E-13, -1.72046240E+04, -1.80531990E+00]))) species(name='CHCHOH', atoms='O:1 C:2 H:3', thermo=(NASA([200.00, 1000.00], [ 1.20387338E+00, 2.32941538E-02, -3.70046053E-06, -2.16775164E-08, 1.34521291E-11, 1.43919958E+04, 1.81404048E+01]), NASA([1000.00, 3000.00], [ 8.51857227E+00, 5.78657814E-03, -2.04179011E-06, 3.26941186E-10, -1.81221891E-14, 1.24711304E+04, -1.96767610E+01]))) species(name='CH3CHOH', atoms='O:1 C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 4.90188130E+00, 2.20897251E-03, 4.13987202E-05, -5.55440042E-08, 2.23614061E-11, -8.60184919E+03, 4.32535611E+00]), NASA([1000.00, 3000.00], [ 4.47526705E+00, 1.71732695E-02, -7.96309840E-06, 1.80336068E-09, -1.61822914E-13, -9.03563932E+03, 3.50393420E+00]))) species(name='CH3CH2CHOH', atoms='O:1 C:3 H:7', thermo=(NASA([200.00, 1000.00], [ 5.19613442E+00, 9.68758216E-03, 4.67507423E-05, -6.85477320E-08, 2.84041922E-11, -1.14185394E+04, 5.64993765E+00]), NASA([1000.00, 3000.00], [ 5.57435776E+00, 2.54233367E-02, -1.20266113E-05, 2.77260725E-09, -2.52771351E-13, -1.21708810E+04, 8.09801078E-02]))) species(name='CH3CH(OH)CH2', atoms='O:1 C:3 H:7', thermo=(NASA([200.00, 1000.00], [ 4.35704920E+00, 2.25954618E-02, 1.12530390E-05, -3.13049712E-08, 1.46737455E-11, -9.74827050E+03, 7.45505092E+00]), NASA([1000.00, 3000.00], [ 6.37566107E+00, 2.41151246E-02, -1.12544941E-05, 2.57111115E-09, -2.33078473E-13, -1.05118586E+04, -4.32024366E+00]))) species(name='CH3CHCH2', atoms='C:3 H:6', thermo=(NASA([200.00, 1000.00], [ 3.85642389E+00, 3.15498381E-03, 5.02746480E-05, -6.64190756E-08, 2.64185868E-11, 6.73599516E+02, 7.44641719E+00]), NASA([1000.00, 3000.00], [ 2.43048844E+00, 2.38960302E-02, -1.14689437E-05, 2.67392899E-09, -2.45937061E-13, 3.69862621E+02, 1.10623092E+01]))) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # H2-O2 reactions # H2 REACTIONS # Reaction 1 three_body_reaction('H2 + M <=> H + H + M', [4.570000e+19, -1.4, 104380.0], efficiencies='H2O:12.0 AR:0.0 H2:2.5',options=["duplicate"]) # 1 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986. # Reaction 2 reaction('H2 + AR <=> H + H + AR', [5.840000e+18, -1.1, 104380.0]) # 2 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986. # Reaction 3 reaction('H2 + O2 <=> OH + OH', [2.500000e+12, 0.0, 39000.0]) # 3 Konnov # Reaction 4 reaction('H + H + H <=> H2 + H', [3.200000e+15, 0.0, 0.0],options=["duplicate"]) # 4 Konnov # Reaction 5 reaction('H + HO2 <=> H2O + O', [3.000000e+13, 0.0, 1720.0]) # 5 Konnov # O REACTIONS # Reaction 6 reaction('O + H2 <=> OH + H', [9.250000e+14, 0.0, 19354.0]) # 6 S. Javoy, V. Naudet, S. Abid, C. Paillard, Int. j. chem. kinet. 32 (2000) 686-695. # Reaction 7 three_body_reaction('O + O + M <=> O2 + M', [6.160000e+15, -0.5, 0.0], efficiencies='H2O:12.0 AR:0.0 H2:2.5') # 7 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986. # Reaction 8 reaction('O + O + AR <=> O2 + AR', [1.890000e+13, 0.0, -1788.0]) # 8 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986. # H REACTIONS # H+O2=O+OH 1.91E+14 0.00 16439 ! 9 Pirraglia et. al. (TJK)### # Reaction 9 reaction('H + O2 <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # Reaction 10 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[1.480000e+12, 0.6, 0.0], kf0=[3.482000e+16, -0.411, -1115.0], efficiencies='H2O:12.0 AR:0.0 H2:2.5', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # 10 Mueller et al Proc. Comb. Ins. 27, (1998) # Reaction 11 falloff_reaction('H + O2 (+ AR) <=> HO2 (+ AR)', kf=[1.480000e+13, 0.6, 0.0], kf0=[1.490000e+15, 0.0, -1000.0], falloff=Troe(A=0.45, T3=1e-30, T1=1e+30)) # 11 # Reaction 12 three_body_reaction('H + O + M <=> OH + M', [4.710000e+18, -1.0, 0.0], efficiencies='H2O:12.0 AR:0.75 H2:2.5') # 12 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986 # OH REACTIONS # Reaction 13 reaction('OH + H2 <=> H2O + H', [2.160000e+08, 1.51, 3430.0]) # 13 Michael & Sutherland,J.Phys.Chem.,92,3853,1988 # Reaction 14 reaction('H2O + O <=> OH + OH', [2.970000e+06, 2.02, 13400.0]) # 14 Sutherland et. al. Proc Comb. Ins., 28 51 (1990) # Reaction 15 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.950000e+14, 0.0, 48430.0], kf0=[1.200000e+17, 0.0, 45500.0], efficiencies='H2O:12.0 AR:0.0 H2:2.5', falloff=Troe(A=0.5, T3=1e-90, T1=1e+90)) # 15 Brouwer,Cobos,Troe,Duba,&Crim,J.Chem.Phys.86,6171,1987. # Reaction 16 falloff_reaction('H2O2 (+ AR) <=> OH + OH (+ AR)', kf=[2.950000e+14, 0.0, 48430.0], kf0=[1.900000e+16, 0.0, 43000.0], falloff=Troe(A=0.5, T3=1e-29, T1=1e+31)) # 16 Brouwer,Cobos,Troe,Duba,&Crim,J.Chem.Phys.86,6171,1987. # Reaction 17 three_body_reaction('OH + H + M <=> H2O + M', [2.210000e+22, -2.0, 0.0], efficiencies='H2O:12.0 AR:0.0 H2:2.5') # 17 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986 # Reaction 18 reaction('OH + H + AR <=> H2O + AR', [8.410000e+21, -2.0, 0.0]) # 18 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986 # HO2 REACTIONS # Reaction 19 reaction('HO2 + O <=> O2 + OH', [3.300000e+13, 0.0, 0.0]) # 19 Baulch et al., JPC Ref Data, 21:411 (1992) # Reaction 20 reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 823.0]) # 20 Mueller et al. IJCK 31, 113 (1995) # Reaction 21 reaction('HO2 + H <=> OH + OH', [7.080000e+13, 0.0, 295.0]) # 21 Mueller et al. IJCK 31, 113 (1995) # Reaction 22 reaction('HO2 + OH <=> H2O + O2', [2.890000e+13, 0.0, -497.0]) # 22 Keyser,L.F., J.Phys.Chem.92,1193,1988 # Reaction 23 reaction('HO2 + HO2 <=> H2O2 + O2', [4.200000e+14, 0.0, 11982.0], options='duplicate') # 23 Hippler,Troe,Willner,J.Chem.Phys.93,1755,1990 # Reaction 24 reaction('HO2 + HO2 <=> H2O2 + O2', [1.300000e+11, 0.0, -1629.0], options='duplicate') # 24 Hippler,Troe,Willner,J.Chem.Phys.93,1755,1990 # H2O2 REACTIONS # Reaction 25 reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) # 25 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986 # Reaction 26 reaction('H2O2 + H <=> H2O + OH', [2.400000e+13, 0.0, 3970.0]) # 26 Tsang and Hampson, JPC Ref. Data, 15:1087 (1986) # Reaction 27 reaction('H2O2 + H <=> HO2 + H2', [4.820000e+13, 0.0, 7950.0]) # 27 Tsang & Hampson,J.Phys.Chem.Ref.Data,15,1986 # Reaction 28 reaction('H2O2 + OH <=> H2O + HO2', [1.000000e+12, 0.0, 0.0], options='duplicate') # 28 Hippler et. al. Double Exponential fit by(TJK)### # Reaction 29 reaction('H2O2 + OH <=> H2O + HO2', [5.800000e+14, 0.0, 9557.0], options='duplicate') # 29 Hippler et. al. Double Exponential fit by(TJK)### # OH*, CH* and CO2* reactions # OH* REACTIONS # Reaction 30 reaction('N2O + H <=> OH* + N2', [1.600000e+14, 0.0, 50300.0]) # 30 Hidaka J. phy. chem., 89, 4903 # Reaction 31 three_body_reaction('H + O + M <=> OH* + M', [6.000000e+14, 0.0, 6940.0]) # 31 Petersen 1 AIAA Paper, n 2004-4164, 10 p. # Reaction 32 reaction('OH* + AR <=> OH + AR', [2.170000e+10, 0.5, 2060.0]) # 32 Paul et al. # Reaction 33 reaction('OH* + H2O <=> OH + H2O', [5.920000e+12, 0.5, -861.0]) # 33 Tamura et al. # Reaction 34 reaction('OH* + H <=> OH + H', [1.500000e+12, 0.5, 0.0]) # 34 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 35 reaction('OH* + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # 35 Tamura et al. # Reaction 36 reaction('OH* + O2 <=> OH + O2', [2.100000e+12, 0.5, -482.0]) # 36 Tamura et al. # Reaction 37 reaction('OH* + O <=> OH + O', [1.500000e+12, 0.5, 0.0]) # 37 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 38 reaction('OH* + OH <=> OH + OH', [1.500000e+12, 0.5, 0.0]) # 38 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 39 reaction('OH* <=> OH', [1.400000e+06, 0.0, 0.0]) # 39 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 40 reaction('CH + O2 <=> OH* + CO', [3.240000e+14, -0.4, 4150.0]) # 40 Petersen IJCK 2006, 38, p 714. # Reaction 41 reaction('OH* + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # 4 Tamura et al. # Reaction 42 reaction('OH* + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # Tamura et al. # Reaction 43 reaction('OH* + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # Tamura et al. # CH* REACTIONS # Reaction 44 reaction('C2 + OH <=> CO + CH*', [1.110000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 45 reaction('C2H + O <=> CO + CH*', [6.200000e+12, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 46 reaction('C2H + O2 <=> CO2 + CH*', [2.170000e+10, 0.0, 0.0]) # Devriendt et al. Chem. Phys. Lett., 1996, vol 261, p 450-456. # Reaction 47 three_body_reaction('C + H + M <=> CH* + M', [3.630000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 48 reaction('CH* <=> CH', [1.860000e+06, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 49 reaction('CH* + AR <=> CH + AR', [4.000000e+10, 0.5, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 50 reaction('CH* + O2 <=> CH + O2', [2.480000e+06, 2.14, -1720.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 51 reaction('CH* + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 52 reaction('CH* + H2 <=> CH + H2', [1.470000e+14, 0.0, 1360.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 53 reaction('CH* + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 54 reaction('CH* + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 55 reaction('CH* + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # CO2* REACTIONS published in Kopp et al. Appl Phys B (2012) 107:529538 # Reaction 56 three_body_reaction('CO + O + M <=> CO2* + M', [2.200000e+15, 0.0, 3700.0], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:3.5 AR:0.5 C2H6:3.0 O2:6.0') # Alternative constant: Sulzmann et al.The Journal of Chemical Physics 1965, 42, 3969-3979. # He/0.5/ # Reaction 57 reaction('CO2* + AR <=> CO2 + AR', [5.200000e+10, 0.5, 0.0]) # Reaction 58 reaction('CO2* + H2O <=> CO2 + H2O', [5.920000e+12, 0.5, -861.0]) # Reaction 59 reaction('CO2* + CO2 <=> CO2 + CO2', [2.750000e+12, 0.5, -968.0]) # Reaction 60 reaction('CO2* + CO <=> CO2 + CO', [3.230000e+12, 0.5, -787.0]) # Reaction 61 reaction('CO2* + H <=> CO2 + H', [1.500000e+12, 0.5, 0.0]) # Reaction 62 reaction('CO2* + H2 <=> CO2 + H2', [2.950000e+12, 0.5, -444.0]) # Reaction 63 reaction('CO2* + O2 <=> CO2 + O2', [2.100000e+12, 0.5, -482.0]) # Reaction 64 reaction('CO2* + O <=> CO2 + O', [1.500000e+12, 0.5, 0.0]) # Reaction 65 reaction('CO2* + OH <=> CO2 + OH', [1.500000e+12, 0.5, 0.0]) # Reaction 66 reaction('CO2* + CH4 <=> CO2 + CH4', [3.360000e+12, 0.5, -635.0]) # Reaction 67 reaction('CO2* <=> CO2', [1.400000e+06, 0.0, 0.0]) # NOx reactions # NO REACTIONS # Reaction 68 reaction('N2 + O => NO + N', [1.800000e+14, 0.0, 76100.0]) # 41 Konnov # Reaction 69 reaction('NO + N => N2 + O', [2.110000e+13, 0.0, 0.0]) # 42 Baulch # Reaction 70 reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) # 43 Konnov # Reaction 71 three_body_reaction('NO + M <=> N + O + M', [9.640000e+14, 0.0, 148300.0], efficiencies='NO:3.0 N2:1.5') # 44 Konnov # Reaction 72 reaction('NO + NO <=> N2 + O2', [3.000000e+11, 0.0, 65000.0]) # 45 Konnov # Reaction 73 falloff_reaction('NO + O (+ M) <=> NO2 (+ M)', kf=[1.300000e+15, -0.75, 0.0], kf0=[4.720000e+24, -2.87, 1551.0], efficiencies='NO:1.8 H2O:10.0 AR:0.6 NO2:6.2 O2:0.8 N2O:4.4', falloff=Troe(A=0.962, T3=10.0, T1=7962.0)) # 46 Konnov # Reaction 74 reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -479.0]) # 47 Howard, J. Am. Chem. Soc., 102, 6937, 1980. (sugg. by Tsang) # Reaction 75 reaction('N + OH <=> NO + H', [2.000000e+13, 0.0, 0.0]) # 48 Mick and Roth, J. phys. chem. 98 (1994) 5310-5313. # NO2 REACTIONS # Reaction 76 reaction('NO2 + O <=> NO + O2', [3.910000e+12, 0.0, -238.0]) # 49 Konnov # Reaction 77 reaction('NO2 + N <=> N2O + O', [8.400000e+11, 0.0, 0.0]) # 50 Konnov # Reaction 78 reaction('NO2 + N <=> NO + NO', [1.000000e+12, 0.0, 0.0]) # 51 Konnov # Reaction 79 reaction('NO2 + NO <=> N2O + O2', [1.000000e+12, 0.0, 60000.0]) # 52 Konnov # Reaction 80 reaction('NO2 + NO2 <=> NO + NO + O2', [3.950000e+12, 0.0, 27590.0]) # 53 Konnov # Reaction 81 reaction('NO2 + NO2 <=> NO3 + NO', [1.130000e+04, 2.58, 22720.0]) # 54 Konnov # Reaction 82 falloff_reaction('NO2 + O (+ M) <=> NO3 (+ M)', kf=[1.330000e+13, 0.0, 0.0], kf0=[1.490000e+28, -4.08, 2467.0], efficiencies='H2O:10.0 H2:2.0 O2:0.8', falloff=Troe(A=0.86, T3=10.0, T1=2800.0)) # 55 Konnov # Reaction 83 falloff_reaction('NO2 + NO (+ M) <=> N2O3 (+ M)', kf=[1.600000e+09, 1.4, 0.0], kf0=[1.000000e+33, -7.7, 0.0], efficiencies='N2:1.36') # 56 Konnov # Reaction 84 reaction('NO2 + H2 <=> HONO + H', [7.330000e+11, 0.0, 28810.0]) # 57 Modified Rate from Tsang&Herron with our H2/NO2 and H2/O2/NOx experiments # Reaction 85 reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 362.0]) # 58 Ko,T. and Fontijn,A.,J.Phys.Chem.,95,3984,1991. # N2O REACTIONS # Reaction 86 falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', kf=[1.690000e+11, 0.0, 57653.0], kf0=[7.200000e+14, 0.0, 57410.0], efficiencies='H2O:12.0 NO:3.0 N2:1.7 O2:1.4 N2O:3.5') # 59a Zuev Khim. Fiz., 1991, 10,p 52. # 59b Javoy IJCK 41 (2009) 357-375 # Konnov # Reaction 87 reaction('N2O + O <=> N2 + O2', [3.690000e+12, 0.0, 15944.0]) # 60 Meagher J. Phys. Chem. A, 2000, 104(25), p 6003. # Reaction 88 reaction('N2O + O <=> NO + NO', [9.150000e+13, 0.0, 27693.0]) # 61 Meagher J. Phys. Chem. A, 2000, 104(25), p 6003. # Reaction 89 reaction('N2O + N <=> N2 + NO', [1.000000e+13, 0.0, 20000.0]) # 62 Konnov # Reaction 90 reaction('N2O + NO <=> N2 + NO2', [2.750000e+14, 0.0, 50000.0]) # 63 Konnov # Reaction 91 reaction('N2O + H <=> N2 + OH', [2.530000e+10, 0.0, 4550.0], options='duplicate') # 64 Marshall,P.,Ko,T.&Fontijn,A.,J.Phys.Chem.93,1922,1989 double fitted. # Reaction 92 reaction('N2O + H <=> N2 + OH', [2.230000e+14, 0.0, 16750.0], options='duplicate') # 65 Marshall,P.,Ko,T.&Fontijn,A.,J.Phys.Chem.93,1922,1989 double fitted. # Reaction 93 reaction('N2O + OH <=> HO2 + N2', [2.000000e+12, 0.0, 40000.0]) # 66 Miller by personal communication, 1994. # NO3 REACTIONS # Reaction 94 reaction('NO3 <=> NO + O2', [2.500000e+06, 0.0, 12120.0]) # 67 Konnov # Reaction 95 reaction('NO3 + NO2 <=> NO + NO2 + O2', [1.200000e+11, 0.0, 3200.0]) # 68 Konnov # Reaction 96 reaction('NO3 + O <=> NO2 + O2', [1.020000e+13, 0.0, 0.0]) # 69 Konnov # Reaction 97 reaction('NO3 + NO3 <=> NO2 + NO2 + O2', [5.120000e+11, 0.0, 4870.0]) # 70 Konnov # N2O4 REACTIONS # Reaction 98 falloff_reaction('N2O4 (+ M) <=> NO2 + NO2 (+ M)', kf=[4.050000e+18, -1.1, 12840.0], kf0=[1.960000e+28, -3.8, 12840.0], efficiencies='N2O4:2.0 AR:0.8 NO2:2.0') # 71 Konnov # Reaction 99 reaction('N2O4 + O <=> N2O3 + O2', [1.210000e+12, 0.0, 0.0]) # 72 Konnov # N2O3 REACTIONS # Reaction 100 reaction('N2O3 + O <=> NO2 + NO2', [2.710000e+11, 0.0, 0.0]) # 73 Konnov # N2 REACTIONS # Reaction 101 three_body_reaction('N2 + M <=> N + N + M', [1.000000e+28, -3.33, 225000.0], efficiencies='O:2.2 N:5.0') # 74 Konnov # HONO REACTIONS # Reaction 102 reaction('N2O4 + H2O <=> HONO + HNO3', [2.520000e+14, 0.0, 11590.0]) # 75 Konnov # Reaction 103 reaction('N2O3 + H2O <=> HONO + HONO', [3.790000e+13, 0.0, 8880.0]) # 76 Konnov # Reaction 104 falloff_reaction('NO + OH (+ M) <=> HONO (+ M)', kf=[2.000000e+12, -0.05, -721.0], kf0=[5.080000e+23, -2.51, -67.6], efficiencies='H2O:10.0 AR:0.75 H2:2.0 O2:2.0', falloff=Troe(A=0.62, T3=10.0, T1=100000.0)) # 77 Konnov # Reaction 105 three_body_reaction('NO2 + H + M <=> HONO + M', [1.400000e+18, -1.5, 900.0]) # 78 Konnov # Reaction 106 reaction('HONO + H <=> HNO + OH', [5.640000e+10, 0.86, 4970.0]) # 79 Konnov # Reaction 107 reaction('HONO + H <=> NO + H2O', [8.120000e+06, 1.89, 3840.0]) # 80 Konnov # Reaction 108 reaction('HONO + O <=> OH + NO2', [1.200000e+13, 0.0, 5960.0]) # 81 Konnov # Reaction 109 reaction('HONO + OH <=> H2O + NO2', [1.690000e+12, 0.0, -517.0]) # 82 Konnov # Reaction 110 reaction('HONO + NH <=> NH2 + NO2', [1.000000e+13, 0.0, 0.0]) # 83 Konnov # Reaction 111 reaction('HONO + HONO <=> H2O + NO2 + NO', [1.000000e+13, 0.0, 8540.0]) # 84 Konnov # Reaction 112 reaction('HONO + NH2 <=> NO2 + NH3', [5.000000e+12, 0.0, 0.0]) # 85 Konnov # HNO REACTIONS # Reaction 113 reaction('HNO + NO <=> N2O + OH', [8.500000e+12, 0.0, 29580.0]) # 86 Konnov # Reaction 114 reaction('HNO + NO + NO <=> HNNO + NO2', [1.600000e+11, 0.0, 2090.0]) # 87 Konnov # Reaction 115 falloff_reaction('H + NO (+ M) <=> HNO (+ M)', kf=[1.520000e+15, -0.41, 0.0], kf0=[4.000000e+20, -1.75, 0.0], efficiencies='H2O:10.0 AR:0.75 H2:2.0 O2:1.5') # 88 Konnov # Reaction 116 reaction('HNO + H <=> NO + H2', [4.460000e+11, 0.72, 655.0]) # 89 Konnov # Reaction 117 reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.88, -956.0]) # 90 Konnov # Reaction 118 reaction('HNO + O <=> OH + NO', [5.000000e+11, 0.5, 2000.0]) # 91 Konnov # Reaction 119 reaction('HNO + O <=> NO2 + H', [5.000000e+10, 0.0, 2000.0]) # 92 Konnov # Reaction 120 reaction('HNO + O2 <=> NO + HO2', [2.200000e+10, 0.0, 9140.0]) # 93 Konnov # Reaction 121 reaction('HNO + N <=> NO + NH', [1.000000e+11, 0.5, 2000.0]) # 94 Konnov # Reaction 122 reaction('HNO + N <=> H + N2O', [5.000000e+10, 0.5, 3000.0]) # 95 Konnov # Reaction 123 reaction('HNO + NH2 <=> NH3 + NO', [2.000000e+13, 0.0, 1000.0]) # 96 Konnov # Reaction 124 reaction('HNO + HNO <=> N2O + H2O', [3.630000e-03, 3.98, 1190.0]) # 97 Konnov # Reaction 125 reaction('HNO + HNO <=> HNOH + NO', [2.000000e+08, 0.0, 4170.0]) # 98 Konnov # Reaction 126 reaction('HNO + NO2 <=> HONO + NO', [6.020000e+11, 0.0, 2000.0]) # 99 Konnov # HNO3 REACTIONS # Reaction 127 falloff_reaction('NO2 + OH (+ M) <=> HNO3 (+ M)', kf=[2.410000e+13, 0.0, 0.0], kf0=[6.420000e+32, -5.49, 2350.0], efficiencies='H2O:10.0 AR:0.75 H2:2.0 O2:2.0', falloff=Troe(A=1.0, T3=10.0, T1=1168.0)) # 100 Konnov # Reaction 128 three_body_reaction('NO + HO2 + M <=> HNO3 + M', [1.500000e+24, -3.5, 2200.0]) # 101 Konnov # Reaction 129 reaction('HNO3 + H <=> H2 + NO3', [5.560000e+08, 1.53, 16400.0]) # 102 Konnov # Reaction 130 reaction('HNO3 + H <=> H2O + NO2', [6.080000e+01, 3.29, 6290.0]) # 103 Konnov # Reaction 131 reaction('HNO3 + H <=> OH + HONO', [3.820000e+05, 2.3, 6980.0]) # 104 Konnov # Reaction 132 reaction('HNO3 + OH <=> NO3 + H2O', [1.030000e+10, 0.0, -1240.0]) # 105 Konnov # HNNO REACTIONS # Reaction 133 three_body_reaction('NH + NO + M <=> HNNO + M', [1.630000e+23, -2.6, 1820.0]) # 106 Konnov # Reaction 134 reaction('HNNO + H <=> N2O + H2', [2.000000e+13, 0.0, 0.0]) # 107 Konnov # Reaction 135 reaction('HNNO + H <=> NH2 + NO', [1.000000e+12, 0.0, 0.0]) # 108 Konnov # Reaction 136 reaction('HNNO + O <=> N2O + OH', [2.000000e+13, 0.0, 0.0]) # 109 Konnov # Reaction 137 reaction('HNNO + OH <=> H2O + N2O', [2.000000e+13, 0.0, 0.0]) # 110 Konnov # Reaction 138 reaction('HNNO + OH <=> HNOH + NO', [1.000000e+12, 0.0, 0.0]) # 111 Konnov # Reaction 139 reaction('HNNO + NO <=> N2 + HONO', [2.600000e+11, 0.0, 1610.0]) # 112 Konnov # Reaction 140 reaction('HNNO + NO <=> NNH + NO2', [3.200000e+12, 0.0, 540.0]) # 113 Konnov # Reaction 141 reaction('HNNO + NO <=> N2O + HNO', [1.000000e+12, 0.0, 0.0]) # 114 Konnov # Reaction 142 reaction('HNNO + NO2 <=> N2O + HONO', [1.000000e+12, 0.0, 0.0]) # 115 Konnov # Reaction 143 reaction('HNNO + NO2 <=> NNH + NO3', [1.000000e+13, 0.0, 17000.0]) # 116 Konnov # H2NO REACTIONS # Reaction 144 three_body_reaction('H2NO + M <=> H2 + NO + M', [7.830000e+27, -4.29, 60300.0], efficiencies='H2O:10.0') # 117 Konnov # Reaction 145 three_body_reaction('H2NO + M <=> HNO + H + M', [2.800000e+24, -2.83, 64915.0], efficiencies='H2O:10.0') # 118 Konnov # Reaction 146 three_body_reaction('H2NO + M <=> HNOH + M', [1.100000e+29, -3.99, 43980.0], efficiencies='H2O:10.0') # 119 Konnov # Reaction 147 reaction('H2NO + H <=> HNO + H2', [3.000000e+07, 2.0, 2000.0]) # 120 Konnov # Reaction 148 reaction('H2NO + H <=> NH2 + OH', [5.000000e+13, 0.0, 0.0]) # 121 Konnov # Reaction 149 reaction('H2NO + O <=> HNO + OH', [3.000000e+07, 2.0, 2000.0]) # 122 Konnov # Reaction 150 reaction('H2NO + OH <=> HNO + H2O', [2.000000e+07, 2.0, 1000.0]) # 123 Konnov # Reaction 151 reaction('H2NO + HO2 <=> HNO + H2O2', [2.900000e+04, 2.69, -1600.0]) # 124 Konnov # Reaction 152 reaction('H2NO + NH2 <=> HNO + NH3', [3.000000e+12, 0.0, 1000.0]) # 125 Konnov # Reaction 153 reaction('H2NO + O2 <=> HNO + HO2', [3.000000e+12, 0.0, 25000.0]) # 126 Konnov # Reaction 154 reaction('H2NO + NO <=> HNO + HNO', [2.000000e+07, 2.0, 13000.0]) # 127 Konnov # Reaction 155 reaction('H2NO + NO2 <=> HONO + HNO', [6.000000e+11, 0.0, 2000.0]) # 128 Konnov # HNOH REACTIONS # Reaction 156 three_body_reaction('HNOH + M <=> HNO + H + M', [2.000000e+24, -2.84, 58935.0], efficiencies='H2O:10.0') # 129 Konnov # Reaction 157 reaction('HNOH + H <=> HNO + H2', [4.800000e+08, 1.5, 380.0]) # 130 Konnov # Reaction 158 reaction('HNOH + H <=> NH2 + OH', [4.000000e+13, 0.0, 0.0]) # 131 Konnov # Reaction 159 reaction('HNOH + O <=> HNO + OH', [7.000000e+13, 0.0, 0.0], options='duplicate') # 132 Konnov # Reaction 160 reaction('HNOH + O <=> HNO + OH', [3.300000e+08, 1.5, -360.0], options='duplicate') # 133 Konnov # Reaction 161 reaction('HNOH + OH <=> HNO + H2O', [2.400000e+06, 2.0, -1190.0]) # 134 Konnov # Reaction 162 reaction('HNOH + HO2 <=> HNO + H2O2', [2.900000e+04, 2.69, -1600.0]) # 135 Konnov # Reaction 163 reaction('HNOH + NH2 <=> HNO + NH3', [1.800000e+06, 1.94, -1150.0]) # 136 Konnov # Reaction 164 reaction('HNOH + NO2 <=> HONO + HNO', [6.000000e+11, 0.0, 2000.0]) # 137 Konnov # Reaction 165 reaction('HNOH + O2 <=> HNO + HO2', [3.000000e+12, 0.0, 25000.0]) # 138 Konnov # Reaction 166 reaction('HNOH + HNO <=> NH2OH + NO', [1.000000e+12, 0.0, 3000.0]) # 139 Konnov # NH2OH REACTIONS # Reaction 167 reaction('NH2OH + OH <=> HNOH + H2O', [2.500000e+13, 0.0, 4250.0]) # 140 Konnov # NxHy reactions # NH REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 168 reaction('NH + O2 <=> HNO + O', [3.890000e+13, 0.0, 17890.0]) # 141 Mertens,J.D.,Chang,Hanson,&Bowman,IJCK,23,173,1991 # Reaction 169 reaction('NH + O2 <=> NO + OH', [7.600000e+10, 0.0, 1530.0]) # 142 Mertens,J.D.,Chang,Hanson,&Bowman,IJCK,23,173,1991 # Reaction 170 reaction('NH + O <=> NO + H', [5.500000e+13, 0.0, 0.0]) # 143 Mertens,Chang,Hanson,&Bowman,IJCK,23,173,1991 # Reaction 171 reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) # 144 Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. # Reaction 172 reaction('NH + NO <=> N2O + H', [3.130000e+14, -0.45, 0.0]) # 145 Miller and Melius, 24th Int.Symp.Comb.,1992 (Refitt pour format cti (A ngatif)) # Reaction 173 reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) # 146 Miller and Melius, 24th Int.Symp.Comb.,1992 # Reaction 174 reaction('NH + NO2 <=> NO + HNO', [1.000000e+11, 0.5, 4000.0]) # 147 CFM # Reaction 175 reaction('NH + NH <=> N2 + H + H', [5.100000e+13, 0.0, 0.0]) # 148 Mertens,Chang,Hanson,&Bowman,IJCK,21,1049,1989. # NH2 REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 176 reaction('NH2 + O <=> HNO + H', [6.630000e+14, -0.5, 0.0]) # 149 Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. # Reaction 177 reaction('NH2 + O <=> NH + OH', [6.750000e+12, 0.0, 0.0]) # 150 Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. # Reaction 178 reaction('H + NH2 <=> H2 + NH', [7.200000e+05, 2.32, 1587.0]) # 151 Linder...Page, J. Phys. Chem., 99, 11458, 1995 apparently agrees with Roehrig's data # Reaction 179 reaction('NH2 + OH <=> NH + H2O', [4.000000e+06, 2.0, 1000.0]) # 152 Lin, Wang, Lin, Melius, Int. J. Chem. Kinet., 22, 454, 1990. # Reaction 180 reaction('NH2 + NO <=> NNH + OH', [2.800000e+13, -0.55, 0.0]) # 153 Glarborg's DENOX mechanism # Reaction 181 reaction('NH2 + NO <=> N2 + H2O', [5.160000e+17, -1.82, 0.0]) # 154 Glarborg's DENOX mechanism (Refitt pour format cti (A ngatif)) # Reaction 182 reaction('NH2 + NO <=> N2O + H2', [5.000000e+13, 0.0, 24640.0]) # 155 CFM # Reaction 183 reaction('NH2 + NO <=> HNO + NH', [1.000000e+13, 0.0, 4000.0]) # 156 CFM # Reaction 184 reaction('NH2 + NO2 <=> N2O + H2O', [3.280000e+18, -2.2, 0.0]) # 157 Miller & Bowman, Int. J. Chem. Kinet., 23, 289, 1991. # Reaction 185 reaction('NH2 + NH2 <=> NH3 + NH', [5.000000e+13, 0.0, 10000.0]) # 158 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 186 reaction('NH + NH2 <=> N2H2 + H', [3.160000e+13, 0.0, 994.0]) # 159 Hanson # Reaction 187 reaction('NH2 + NH2 <=> N2H2 + H2', [3.980000e+13, 0.0, 11922.0]) # 160 Hanson # NH3 REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 188 three_body_reaction('NH3 + M <=> NH2 + H + M', [2.200000e+16, 0.0, 93470.0]) # 161 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 189 reaction('NH2 + HO2 <=> NH3 + O2', [1.000000e+13, 0.0, 0.0]) # 162 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 190 reaction('NH2 + O2 <=> HNO + OH', [1.780000e+12, 0.0, 14900.0]) # 163 Hanson & Salimian, in Combustion Chemistry, Gardiner, ed., Springer-Verlag, 1984. # Reaction 191 reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) # 164 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 192 reaction('NH3 + H <=> NH2 + H2', [6.400000e+05, 2.39, 10170.0]) # 165 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 193 reaction('NH3 + OH <=> NH2 + H2O', [2.040000e+06, 2.04, 566.0]) # 166 Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. # Reaction 194 reaction('NH3 + HO2 <=> NH2 + H2O2', [3.000000e+11, 0.0, 22000.0]) # 167 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 195 reaction('NH3 + NH2 <=> N2H3 + H2', [7.940000e+11, 0.5, 21559.0]) # 168 Hanson # NNH REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 196 three_body_reaction('NNH + M <=> N2 + H + M', [1.000000e+14, 0.0, 3000.0]) # 169 Diau, Yu, Wagner, Lin, J.Phys. Chem. 98, 4034, 1994. # Reaction 197 reaction('NNH + H <=> N2 + H2', [1.000000e+14, 0.0, 0.0]) # 170 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 198 reaction('NNH + OH <=> N2 + H2O', [5.000000e+13, 0.0, 0.0]) # 171 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 199 reaction('NNH + NO <=> N2 + HNO', [5.000000e+13, 0.0, 0.0]) # 172 Miller&Bowman,Prog.EnergyCombust.Sci.,15,287,1989. # Reaction 200 reaction('NNH + NH <=> N2 + NH2', [5.000000e+13, 0.0, 0.0]) # 173 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 201 reaction('NNH + NH2 <=> N2 + NH3', [5.000000e+13, 0.0, 0.0]) # 174 Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. # Reaction 202 reaction('NNH + NNH <=> N2H2 + N2', [1.000000e+13, 0.0, 9935.0]) # 175 Hanson # N2H2 REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 203 reaction('N2H2 + H <=> NNH + H2', [1.000000e+13, 0.0, 994.0]) # 176 Hanson # Reaction 204 reaction('N2H2 + NH <=> NNH + NH2', [1.000000e+13, 0.0, 994.0]) # 177 Hanson # Reaction 205 three_body_reaction('N2H2 + M <=> NNH + H + M', [1.000000e+16, 0.0, 49675.0]) # 178 Hanson # Reaction 206 three_body_reaction('N2H2 + M <=> NH + NH + M', [3.160000e+16, 0.0, 99350.0]) # 179 Hanson # Reaction 207 reaction('N2H2 + NH2 <=> NNH + NH3', [1.000000e+13, 0.0, 3974.0]) # 180 Hanson # Reaction 208 reaction('N2H2 + NH2 <=> NH + N2H3', [1.000000e+11, 0.5, 33779.0]) # 181 Hanson # Reaction 209 reaction('N2H2 + N2H2 <=> NNH + N2H3', [1.000000e+13, 0.0, 9935.0]) # 182 Hanson # Reaction 210 reaction('N2H2 + O <=> NNH + OH', [1.000000e+11, 0.5, 0.0]) # 183 Hanson # Reaction 211 reaction('N2H2 + OH <=> NNH + H2O', [1.000000e+13, 0.0, 1987.0]) # 184 Hanson # Reaction 212 reaction('N2H2 + HO2 <=> NNH + H2O2', [1.000000e+13, 0.0, 1987.0]) # 185 Hanson # N2H3 REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 213 reaction('N2H3 + H <=> N2H2 + H2', [1.000000e+12, 0.0, 1987.0]) # 186 Hanson # Reaction 214 reaction('N2H3 + H <=> NH2 + NH2', [1.580000e+12, 0.0, 0.0]) # 187 Hanson # Reaction 215 reaction('N2H3 + H <=> NH + NH3', [1.000000e+11, 0.0, 0.0]) # 188 Hanson # Reaction 216 reaction('N2H3 + NH2 <=> N2H2 + NH3', [1.000000e+11, 0.5, 0.0]) # 189 Hanson # Reaction 217 three_body_reaction('N2H3 + M <=> N2H2 + H + M', [1.000000e+16, 0.0, 49675.0]) # 190 Hanson # Reaction 218 three_body_reaction('N2H3 + M <=> NH2 + NH + M', [1.000000e+16, 0.0, 41727.0]) # 191 Hanson # Reaction 219 reaction('N2H3 + N2H2 <=> N2H4 + NNH', [1.000000e+13, 0.0, 9935.0]) # 192 Hanson # Reaction 220 reaction('N2H3 + O <=> N2H2 + OH', [3.160000e+11, 0.5, 0.0]) # 193 Hanson # Reaction 221 reaction('N2H3 + O <=> NNH + H2O', [3.160000e+11, 0.5, 0.0]) # 194 Hanson # Reaction 222 reaction('N2H3 + OH <=> N2H2 + H2O', [1.000000e+13, 0.0, 1987.0]) # 195 Hanson # Reaction 223 reaction('N2H3 + HO2 <=> N2H2 + H2O2', [1.000000e+13, 0.0, 1987.0]) # 196 Hanson # N2H4 REACTIONS From Allen et al. Comb. Flame 109, 449 (1997) # Reaction 224 reaction('N2H4 + NH2 <=> N2H3 + NH3', [3.980000e+11, 0.5, 1987.0]) # 197 Hanson # Reaction 225 reaction('N2H4 + H <=> N2H3 + H2', [1.290000e+13, 0.0, 2503.0]) # 198 Hanson # Reaction 226 reaction('N2H4 + H <=> NH2 + NH3', [4.460000e+09, 0.0, 3099.0]) # 199 Hanson # Reaction 227 three_body_reaction('N2H4 + M <=> NH2 + NH2 + M', [4.000000e+15, 0.0, 40932.0]) # 200 Hanson # Reaction 228 three_body_reaction('N2H4 + M <=> N2H3 + H + M', [1.000000e+15, 0.0, 63584.0]) # 201 Hanson # Reaction 229 reaction('N2H4 + N2H2 <=> N2H3 + N2H3', [2.500000e+10, 0.5, 29805.0]) # 202 Hanson # Reaction 230 reaction('N2H4 + O <=> N2H2 + H2O', [6.310000e+13, 0.0, 1192.0]) # 203 Hanson # Reaction 231 reaction('N2H4 + O <=> N2H3 + OH', [2.510000e+12, 0.0, 1192.0]) # 204 Hanson # Reaction 232 reaction('N2H4 + OH <=> N2H3 + H2O', [3.980000e+13, 0.0, 0.0]) # 205 Hanson # Reaction 233 reaction('N2H4 + HO2 <=> N2H3 + H2O2', [3.980000e+13, 0.0, 1987.0]) # 206 Hanson # HC reactions # Acrolein from JetSurf + Chatelain et al. Fuel, 135(0), 498-508 # Reaction 234 reaction('C2H3CHO + O <=> C2H3 + OH + CO', [3.000000e+13, 0.0, 5000.0]) # Chatelain et al. Fuel, 135(0), 498-508 # Reaction 235 reaction('C2H3CHO + OH <=> C2H3 + H2O + CO', [3.430000e+09, 1.1, -447.0]) # Chatelain et al. Fuel, 135(0), 498-508 # Reaction 236 reaction('C2H3CHO <=> C2H3 + HCO', [2.480000e+24, -2.153, 102000.0]) # Chatelain et al. Fuel, 135(0), 498-508 # Reaction 237 reaction('C2H3CHO + O <=> CH2O + CH2CO', [3.170000e+14, 0.0, 9722.0]) # Chatelain et al. Fuel, 135(0), 498-508 # Reaction 238 reaction('A-C3H5 + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # 91TSA # Reaction 239 reaction('A-C3H5 + OH <=> C2H3CHO + H + H', [4.200000e+32, -5.16, 30126.0]) # 91TSA RRKM 1 atm # Reaction 240 reaction('A-C3H5 + O2 <=> C2H3CHO + OH', [1.820000e+13, -0.41, 22859.0]) # 93BOZ/DEA RRKM 1 atm # Reaction 241 reaction('C3H6 + O <=> C2H3CHO + H + H', [4.000000e+07, 1.65, 327.0]) # 91TSA # Reaction 242 reaction('C2H3CHO + H <=> C2H4 + HCO', [1.080000e+11, 0.454, 5820.0]) # = C2H4+H (JetSurf) # Reaction 243 reaction('C2H3CHO + CH3 <=> C2H3CO + CH4', [2.000000e+13, 0.0, 11000.0]) # Estimated (JetSurf) # Reaction 244 reaction('C2H3CHO + C2H3 <=> C4H6 + HCO', [2.800000e+21, -2.44, 14720.0]) # = C2H4+C2H3 (JetSurf) # Reaction 245 reaction('C2H3CO + H <=> C2H3CHO', [1.000000e+14, 0.0, 0.0]) # Estimated (JetSurf) # Reaction 246 reaction('N-C4H5 + O2 <=> HCO + C2H3CHO', [9.200000e+16, -1.39, 1010.0]) # = C2H3+O2=>HCO+CH2O (JetSurf) # Reaction 247 reaction('CH3CHCHCHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 (JetSurf) # Reactions of C2H3CO # Reaction 248 reaction('C2H3CO <=> C2H3 + CO', [1.000000e+14, 0.0, 27000.0]) # Estimated (JetSurf) # Reactions of CH3CHCHCHO # Reaction 249 reaction('CH3CHCHCHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # = HCCCHO=>C2H2+CO (JetSurf) # Reaction 250 reaction('CH3CHCHCHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 (JetSurf) # Additionnal reactions for acrolein radicals formation, analogy with C4H6 from Caltech model # Formation of C2H3CO and CHCHCHO # Reaction 251 reaction('C2H3CHO <=> CHCHCHO + H', [5.300000e+44, -8.62, 123608.99]) # Reaction 252 reaction('C2H3CHO + H <=> CHCHCHO + H2', [1.330000e+06, 2.53, 12239.48]) # Reaction 253 reaction('CHCHCHO + OH <=> C2H3CHO + O', [2.200000e+11, 0.0, 0.0]) # Reaction 254 reaction('C2H3CHO + O <=> C2H3CO + OH', [7.500000e+06, 1.9, 3740.44]) # Reaction 255 reaction('C2H3CHO + OH <=> CHCHCHO + H2O', [6.200000e+06, 2.0, 3429.73]) # Reaction 256 reaction('C2H3CHO + OH <=> C2H3CO + H2O', [3.100000e+06, 2.0, 430.21]) # Reaction 257 reaction('C2H3CHO + CH3 <=> CHCHCHO + CH4', [2.000000e+14, 0.0, 22834.61]) # Reaction 258 reaction('C2H3CHO + H <=> C2H3CO + H2', [6.650000e+05, 2.53, 9239.96]) # Reaction 259 reaction('C2H3CHO + C2H3 <=> CHCHCHO + C2H4', [5.000000e+13, 0.0, 22834.61]) # Reaction 260 reaction('C2H3CHO + C2H3 <=> C2H3CO + C2H4', [2.500000e+13, 0.0, 19799.24]) # Reaction 261 reaction('CHCHCHO + HCO <=> C2H3CHO + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 262 reaction('CHCHCHO + H2O2 <=> C2H3CHO + HO2', [1.210000e+10, 0.0, -595.12]) # Reaction 263 reaction('CHCHCHO + HO2 <=> C2H3CHO + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 264 reaction('C2H3CO + HCO <=> C2H3CHO + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 265 reaction('C2H3CO + HO2 <=> C2H3CHO + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 266 reaction('C2H3CO + H2O2 <=> C2H3CHO + HO2', [1.210000e+10, 0.0, -595.12]) # Formation of CH2CCHO taken equal to CHCHCHO # Reaction 267 reaction('C2H3CHO <=> CH2CCHO + H', [5.300000e+44, -8.62, 123608.99]) # Reaction 268 reaction('C2H3CHO + H <=> CH2CCHO + H2', [1.330000e+06, 2.53, 12239.48]) # Reaction 269 reaction('C2H3CHO + OH <=> CH2CCHO + H2O', [6.200000e+06, 2.0, 3429.73]) # Reaction 270 reaction('C2H3CHO + CH3 <=> CH2CCHO + CH4', [2.000000e+14, 0.0, 22834.61]) # Reaction 271 reaction('C2H3CHO + C2H3 <=> CH2CCHO + C2H4', [5.000000e+13, 0.0, 22834.61]) # Reaction 272 reaction('CH2CCHO + HCO <=> C2H3CHO + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 273 reaction('CH2CCHO + H2O2 <=> C2H3CHO + HO2', [1.210000e+10, 0.0, -595.12]) # Reaction 274 reaction('CH2CCHO + HO2 <=> C2H3CHO + O2', [6.000000e+11, 0.0, 0.0]) # Additionnal reactions for acrolein radicals consumption, analogy with acrolein chemistry from JetSurf # Reactions of CHCHCHO # Reaction 275 reaction('CHCHCHO + O <=> C2H2 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # Reaction 276 reaction('CHCHCHO + OH <=> C2H2 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # Reaction 277 reaction('C2H2 + HCO <=> CHCHCHO', [1.800000e+13, 0.0, 0.0]) # Reaction 278 reaction('CHCHCHO + H <=> C2H3 + HCO', [1.080000e+11, 0.454, 5820.0]) # Reactions of CH2CCHO # Reaction 279 reaction('CH2CCHO + O <=> H2C2 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # Reaction 280 reaction('CH2CCHO + OH <=> H2C2 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # Reaction 281 reaction('H2C2 + HCO <=> CH2CCHO', [1.800000e+13, 0.0, 0.0]) # Reaction 282 reaction('CH2CCHO + H <=> C2H3 + HCO', [1.080000e+11, 0.454, 5820.0]) # Reaction 283 reaction('CH2CCHO + O <=> HCO + CH2CO', [1.900000e+07, 1.8, 220.0]) # Reactions of C2H3CO # Reaction 284 reaction('C2H3CO + O <=> C2H2 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # Reaction 285 reaction('C2H3CO + OH <=> C2H2 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # Reaction 286 reaction('C2H3CO + O <=> H2C2 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # Reaction 287 reaction('C2H3CO + OH <=> H2C2 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # Reaction 288 reaction('C2H3CO + H <=> C2H4 + CO', [1.080000e+11, 0.454, 5820.0]) # Reaction 289 reaction('C2H3CO + O <=> CO2 + C2H3', [1.900000e+07, 1.8, 220.0]) # Acetaldehyde chemistry # Modifications from the present study # Fit for CH3CHO decomposition as explained in manuscript # Reaction 290 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.720000e+22, -1.74, 86355.0], kf0=[9.560000e+82, -18.1289, 106230.0], efficiencies='KR:0.93', falloff=Troe(A=0.6, T3=1.0, T1=1.0, T2=3444.1)) # Fit for CH3CHO decomposition as explained in manuscript # Reaction 291 reaction('CH3CHO + CH3 <=> CH2CHO + CH4', [4.790000e-01, 3.7, 8857.0]) # Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 # Reaction 292 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [1.550000e+00, 3.7, 4564.0]) # Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 # Reaction 293 reaction('CH3CHO + H <=> CH3CO + H2', [6.900000e+05, 2.4, 1905.0]) # Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 # Reaction 294 reaction('CH3CHO + H <=> CH2CHO + H2', [1.050000e+05, 2.5, 8041.0]) # Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 # Reaction 295 reaction('CH2CO + H <=> CH3 + CO', [7.770000e+08, 1.45, 2780.0]) # Senosiain et al. J. Phys. Chem. A, 110, 5772-5781, 2006 # Reaction 296 reaction('CH2CO + H <=> CH2CHO', [1.990000e+09, 1.43, 6051.0]) # Senosiain et al. J. Phys. Chem. A, 110, 5772-5781, 2006 # Reaction 297 reaction('CH2CO + H <=> CH3CO', [2.300000e+08, 1.61, 2628.0]) # Senosiain et al. J. Phys. Chem. A, 110, 5772-5781, 2006 # Dagaut # Reaction 298 reaction('C2H5 + O <=> CH3CHO + H', [5.298000e+13, 0.0, 0.0]) # (SLAGLE 88) # Reaction 299 reaction('C2H5 + O2 <=> CH3CHO + OH', [1.585000e+14, -1.17, 10390.0]) # (90BOZ/D, 1BAR)7**** # Reaction 300 reaction('C2H4O <=> CH3CHO', [6.000000e+13, 0.0, 57200.0]) # (LIFSHITZ 83<) # Reaction 301 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [1.700000e+12, 0.0, 10700.0]) # (COLKET 77) # Reaction 302 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.350000e+10, 0.73, -1113.0]) # (BAULCH92) # Reaction 303 reaction('CH3CHO + O <=> CH3CO + OH', [5.850000e+12, 0.0, 1808.0]) # (BAULCH92) # Reaction 304 reaction('CH3CHO + O2 <=> CH3CO + HO2', [2.000000e+13, 0.5, 42200.0]) # (COLKET 77) # Reaction 305 reaction('CH3CHO + HCO <=> CH3CO + CH2O', [7.800000e+13, 0.0, 8440.0]) # (DAGAUT95) # Reaction 306 three_body_reaction('CH3CO + M <=> CH3 + CO + M', [8.640000e+15, 0.0, 14400.0], efficiencies='CO:1.875 H2:2.5 CH4:16.25 H2O:16.25 C2H6:16.25 AR:0.75 CO2:3.75') # (WILK89) # Reaction 307 reaction('S-C3H5 + O2 <=> CH3CHO + HCO', [4.335000e+12, 0.0, 0.0]) # (SLAGLE 88) # Reaction 308 reaction('P-C3H4 + HO2 <=> CH3CHO + HCO', [4.500000e+12, 0.0, 16000.0]) # (ESTIMEE) # Reaction 309 reaction('C2H5O + NO2 <=> CH3CHO + HONO', [4.000000e+11, 0.0, 0.0]) # CH3O+NO2/87BATT # Reaction 310 reaction('C2H5O + NO <=> CH3CHO + HNO', [1.300000e+14, -0.7, 0.0]) # CH3O+NO/92ATK/BAU # Konnov # Reaction 311 reaction('C2H3 + OH <=> CH3CHO', [3.000000e+13, 0.0, 0.0]) # Reaction 312 reaction('CH3CHO + O <=> CH2CHO + OH', [5.000000e+08, 1.5, 5800.0]) # Reaction 313 reaction('CH3CHO + OH <=> CH2CHO + H2O', [2.000000e+14, 0.0, 6000.0]) # Reaction 314 reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [3.000000e+13, 0.0, 15000.0]) # Reaction 315 reaction('CH3CHO + S-CH2 <=> CH3CO + CH3', [1.660000e+12, 0.0, 3510.0]) # Reaction 316 reaction('CH3CHO + CH3O <=> CH3CO + CH3OH', [5.000000e+12, 0.0, 0.0]) # Reaction 317 reaction('CH3CHO + C2H5 <=> CH3CO + C2H6', [1.260000e+12, 0.0, 8500.0]) # Reaction 318 reaction('CH3CHO + C2H3 <=> CH3CO + C2H4', [8.130000e+10, 0.0, 3680.0]) # Reaction 319 reaction('CH2CHO <=> CH3CO', [1.600000e+11, 0.0, 21600.0]) # Reaction 320 reaction('CH3CHO + CH2CHO <=> CH3CO + CH3CHO', [3.000000e+12, 0.0, 11200.0]) # Reaction 321 reaction('C2H5O + O2 <=> CH3CHO + HO2', [3.600000e+10, 0.0, 1090.0]) # Reaction 322 reaction('C2H5O <=> CH3CHO + H', [2.000000e+14, 0.0, 23300.0]) # Reaction 323 reaction('C2H5O + OH <=> CH3CHO + H2O', [1.000000e+14, 0.0, 0.0]) # Reaction 324 reaction('C2H5O + H <=> CH3CHO + H2', [1.000000e+14, 0.0, 0.0]) # Reaction 325 reaction('C2H5O + O <=> CH3CHO + OH', [1.210000e+14, 0.0, 0.0]) # Reaction 326 reaction('C2H5O + HO2 <=> CH3CHO + H2O2', [1.000000e+14, 0.0, 0.0]) # Reaction 327 reaction('C2H5O + C2H5O <=> C2H5OH + CH3CHO', [5.000000e+13, 0.0, 0.0]) # Reaction 328 reaction('C3H6 + OH <=> CH3 + CH3CHO', [3.400000e+11, 0.0, 0.0]) # Reaction 329 reaction('CH3CHO + A-C3H5 <=> CH3CO + C3H6', [3.800000e+11, 0.0, 7200.0]) # Konnov for CH2CHO # Reaction 330 reaction('CH2CHO + O2 <=> CH2CO + HO2', [1.500000e+11, 0.0, 0.0]) # Reaction 331 reaction('C2H4O + CH2CHO <=> CH3CHO + C2H3O', [1.000000e+11, 0.0, 14000.0]) # Reaction 332 reaction('N2O + C2H3 <=> CH2CHO + N2', [1.000000e+11, 0.0, 0.0]) # Konnov for CH2CO # Reaction 333 reaction('S-CH2 + CH2CO <=> C2H4 + CO', [1.600000e+14, 0.0, 0.0]) # Reaction 334 reaction('C2H4 + O <=> CH2CO + H2', [6.700000e+05, 1.88, 180.0]) # Reaction 335 reaction('C2H3 + O <=> CH2CO + H', [1.000000e+13, 0.0, 0.0]) # Reaction 336 reaction('C2H2 + HO2 <=> CH2CO + OH', [6.100000e+09, 0.0, 7950.0]) # Reaction 337 falloff_reaction('CH2CO (+ M) <=> S-CH2 + CO (+ M)', kf=[3.000000e+14, 0.0, 71000.0], kf0=[2.300000e+15, 0.0, 57600.0], efficiencies='CO:1.875 H2:2.5 CH4:3.2 H2O:6.2 AR:1.0 CO2:3.75 CH3OH:7.5') # Reaction 338 reaction('CH2CO + O2 <=> CH2O + CO2', [2.000000e+13, 0.0, 61500.0]) # Reaction 339 reaction('CH2CO + HO2 => CH2O + CO + OH', [6.000000e+11, 0.0, 12738.0]) # Reaction 340 reaction('CH2CO + S-CH2 <=> HCCO + CH3', [3.600000e+13, 0.0, 11000.0]) # Reaction 341 reaction('CH2CO + OH <=> CH2O + HCO', [2.800000e+13, 0.0, 0.0]) # Reaction 342 reaction('CH2CO + O <=> HCO + HCO', [7.500000e+11, 0.0, 1350.0]) # Reaction 343 reaction('CH2CO + O <=> HCO + CO + H', [7.500000e+11, 0.0, 1350.0]) # Reaction 344 reaction('CH2CO + O <=> CH2O + CO', [7.500000e+11, 0.0, 1350.0]) # Reaction 345 reaction('CH3CO + H <=> CH2CO + H2', [1.150000e+13, 0.0, 0.0]) # Reaction 346 reaction('CH3CO + O <=> CH2CO + OH', [4.000000e+13, 0.0, 0.0]) # Reaction 347 reaction('CH3CO + CH3 <=> CH4 + CH2CO', [6.100000e+12, 0.0, 0.0]) # Reaction 348 reaction('CH2CO + C2H3 <=> A-C3H5 + CO', [1.000000e+12, 0.0, 3000.0]) # Reaction 349 reaction('S-C3H5 + HO2 => CH2CO + CH3 + OH', [4.500000e+12, 0.0, 0.0]) # Reaction 350 reaction('S-C3H5 + O => CH2CO + CH3', [1.807000e+14, 0.0, 0.0]) # Reaction 351 reaction('A-C3H4 + HO2 => CH2CO + S-CH2 + OH', [8.000000e+12, 0.0, 19000.0]) # Reaction 352 reaction('P-C3H4 + O <=> CH2CO + S-CH2', [6.400000e+12, 0.0, 2010.0]) # Reaction 353 reaction('C4H6 + O <=> C2H4 + CH2CO', [1.000000e+12, 0.0, 0.0]) # Addition for CH2CHOH reactions from Sivaramakrishnan et al., JPCA, vol 119(28), p 7724-7733 # Reaction 354 pdep_arrhenius('CH3CHO <=> CH2CO + H2', [(0.049346163, 'atm'), 3.979000e+44, -10.07, 87428.0], [(0.098692327, 'atm'), 7.380000e+44, -10.05, 88422.0], [(0.986923267, 'atm'), 8.544000e+44, -9.77, 90905.0], [(9.869232667, 'atm'), 2.219000e+45, -9.55, 94879.0]) # Reaction 355 pdep_arrhenius('CH3CHO <=> CH2CHOH', [(0.049346163, 'atm'), 7.306000e+45, -10.04, 78785.0], [(0.098692327, 'atm'), 2.932000e+45, -9.86, 78884.0], [(0.986923267, 'atm'), 1.108000e+46, -9.76, 8196.0], [(9.869232667, 'atm'), 2.782000e+45, -9.35, 84645.0]) # Reaction 356 pdep_arrhenius('CH2CHOH <=> CH2CHO + H', [(0.098692327, 'atm'), 4.160000e+65, -17.67, 93699.0], [(0.986923267, 'atm'), 7.710000e+66, -16.74, 98013.0], [(98.69232667, 'atm'), 4.920000e+54, -11.75, 99871.0]) # Reaction 357 pdep_arrhenius('CH2CHOH <=> C2H2 + H2O', [(0.098692327, 'atm'), 9.850000e+60, -16.89, 90603.0], [(0.986923267, 'atm'), 1.240000e+63, -16.19, 96099.0], [(98.69232667, 'atm'), 2.400000e+50, -11.09, 97892.0]) # Reaction 358 pdep_arrhenius('CH2CHOH <=> H2C2 + H2O', [(0.098692327, 'atm'), 2.570000e+61, -16.7, 90057.0], [(0.986923267, 'atm'), 3.260000e+63, -16.05, 95573.0], [(98.69232667, 'atm'), 4.070000e+50, -10.95, 97089.0]) # Reaction 359 reaction('CH2CHOH + H <=> CH2CHO + H2', [1.170000e-02, 4.28, 3279.0]) # Reaction 360 reaction('CH2CHOH + H <=> CH2CO + H + H2', [5.220000e+07, 1.91, 13114.0]) # Reaction 361 reaction('CH2CHOH + H <=> CHCHOH + H2', [3.710000e+07, 2.016, 14306.0]) # Reaction 362 pdep_arrhenius('H + CH2CHOH <=> CH3CHOH', [(0.009869233, 'atm'), 4.671000e+40, -9.339, 8697.0], [(0.049346163, 'atm'), 6.408000e+34, -7.166, 7916.0], [(0.098692327, 'atm'), 1.657000e+34, -6.868, 8175.0], [(0.986923267, 'atm'), 7.112000e+31, -5.802, 8928.0], [(9.869232667, 'atm'), 1.993000e+21, -2.434, 5365.0], [(98.69232667, 'atm'), 9.009000e+14, -0.376, 3577.0]) # Reaction 363 pdep_arrhenius('H + CH2CHOH <=> CH3CHO + H', [(0.009869233, 'atm'), 1.640000e+12, 0.506, 3394.0], [(0.049346163, 'atm'), 5.860000e+13, 0.078, 4715.0], [(0.098692327, 'atm'), 3.848000e+14, -0.145, 5464.0], [(0.986923267, 'atm'), 4.184000e+17, -0.957, 8743.0], [(9.869232667, 'atm'), 1.640000e+20, -1.61, 12916.0], [(98.69232667, 'atm'), 2.085000e+18, -1.01, 15264.0]) # Reaction 364 pdep_arrhenius('H + CH2CHOH <=> CH3 + CH2O', [(0.009869233, 'atm'), 5.155000e+10, 0.587, 3475.0], [(0.049346163, 'atm'), 1.816000e+12, 0.161, 4783.0], [(0.098692327, 'atm'), 1.171000e+13, -0.06, 5518.0], [(0.986923267, 'atm'), 1.235000e+16, -0.87, 8745.0], [(9.869232667, 'atm'), 4.212000e+19, -1.789, 13581.0], [(98.69232667, 'atm'), 1.182000e+17, -1.0, 15302.0]) # Reaction 365 pdep_arrhenius('OH + C2H4 <=> CH2CHOH + H', [(0.009869233, 'atm'), 1.040000e+04, 2.6, 4121.0], [(0.024673082, 'atm'), 1.070000e+04, 2.6, 4129.0], [(0.098692327, 'atm'), 1.520000e+04, 2.56, 4238.0], [(0.986923267, 'atm'), 3.190000e+05, 2.19, 5256.0], [(9.869232667, 'atm'), 1.940000e+08, 1.43, 7829.0], [(98.69232667, 'atm'), 8.550000e+10, 0.75, 11491.0]) # Reaction 366 pdep_arrhenius('CH3CH2CHOH <=> CH2CHOH + CH3', [(0.098692327, 'atm'), 1.010000e+39, -8.34, 38200.0], [(0.986923267, 'atm'), 5.670000e+41, -8.8, 41900.0], [(9.869232667, 'atm'), 5.960000e+40, -8.21, 43700.0], [(98.69232667, 'atm'), 4.540000e+34, -6.18, 42500.0]) # Reaction 367 pdep_arrhenius('CH3CH(OH)CH2 <=> CH2CHOH + CH3', [(0.005191216, 'atm'), 2.810000e+15, -2.39, 23300.0], [(0.098692327, 'atm'), 1.720000e+26, -4.99, 30000.0], [(0.986923267, 'atm'), 2.270000e+33, -6.63, 35800.0], [(9.869232667, 'atm'), 2.830000e+36, -7.14, 40100.0], [(98.69232667, 'atm'), 2.720000e+32, -5.66, 40400.0]) # Reaction 368 pdep_arrhenius('CH3CHCH2 + OH <=> CH2CHOH + CH3', [(0.0013, 'atm'), 6.690000e+07, 1.42, 2708.0], [(0.0013, 'atm'), 1.290000e+06, 1.65, 1233.0], [(0.01, 'atm'), 3.760000e+08, 1.21, 3068.0], [(0.01, 'atm'), 1.830000e+04, 2.1, 1162.0], [(0.013, 'atm'), 1.200000e+09, 1.06, 3326.0], [(0.013, 'atm'), 2.040000e+03, 2.48, 1128.0], [(0.025, 'atm'), 1.630000e+10, 0.72, 3950.0], [(0.025, 'atm'), 2.880000e+02, 2.8, 1152.0], [(0.1, 'atm'), 2.090000e+12, 0.13, 5407.0], [(0.1, 'atm'), 1.400000e+01, 3.21, 1208.0], [(0.132, 'atm'), 5.130000e+12, 0.02, 5723.0], [(0.132, 'atm'), 7.710000e+00, 3.29, 1216.0], [(1.0, 'atm'), 8.730000e+20, -2.35, 11290.0], [(1.0, 'atm'), 1.130000e+04, 2.5, 3238.0], [(10.0, 'atm'), 2.270000e-02, 4.03, 1952.0], [(10.0, 'atm'), 2.420000e+19, -1.74, 13107.0], [(100.0, 'atm'), 6.500000e+22, -2.58, 19256.0], [(100.0, 'atm'), 3.300000e-01, 3.7, 3665.0]) # Reaction 369 pdep_arrhenius('CH3CHCH2 + OH <=> CH3CHO + CH3', [(0.0013, 'atm'), -4.440000e+07, 0.89, 540.0], [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], [(0.01, 'atm'), 1.870000e+19, -2.96, 4951.0], [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], [(0.013, 'atm'), 2.610000e+15, -1.67, 3823.0], [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], [(0.025, 'atm'), 3.310000e+14, -1.29, 3996.0], [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], [(0.1, 'atm'), 9.460000e+14, -1.3, 5272.0], [(0.1, 'atm'), 7.830000e-01, 3.1, -946.0], [(0.132, 'atm'), 1.610000e+15, -1.35, 8264.0], [(0.132, 'atm'), 3.070000e-01, 3.22, -1144.0], [(1.0, 'atm'), 5.170000e+16, -1.67, 12359.0], [(1.0, 'atm'), 3.160000e-04, 4.05, -919.0], [(10.0, 'atm'), 5.130000e+18, -2.11, 5603.0], [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], [(100.0, 'atm'), 7.410000e+19, -2.29, 17262.0], [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) # Other HC reactions from the Caltech model # CO reactions # Reaction 370 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.360000e+10, 0.0, 2382.89], kf0=[1.170000e+24, -2.79, 4192.16], efficiencies='H2O:12.0 CO:1.75 AR:0.7 H2:2.0 CO2:3.6', falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) # Reaction 371 reaction('CO + OH <=> CO2 + H', [8.000000e+11, 0.14, 7351.82], options='duplicate') # Reaction 372 reaction('CO + OH <=> CO2 + H', [8.780000e+10, 0.03, -16.73], options='duplicate') # Reaction 373 reaction('CO + O2 <=> CO2 + O', [1.120000e+12, 0.0, 47700.76]) # Reaction 374 reaction('CO + HO2 <=> CO2 + OH', [3.010000e+13, 0.0, 22999.52]) # HCO reactions # Reaction 375 reaction('HCO + H <=> CO + H2', [1.200000e+14, 0.0, 0.0]) # Reaction 376 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 377 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # Reaction 378 reaction('HCO + OH <=> CO + H2O', [3.020000e+13, 0.0, 0.0]) # Reaction 379 three_body_reaction('HCO + M <=> CO + H + M', [1.870000e+17, -1.0, 17000.48], efficiencies='H2O:0.0 CO:1.75 H2:2.0 CO2:3.6') # Reaction 380 reaction('HCO + H2O <=> CO + H + H2O', [2.240000e+18, -1.0, 17000.48]) # Reaction 381 reaction('HCO + O2 <=> CO + HO2', [5.310000e+10, 0.69, -124.28]) # C reactions # Reaction 382 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # Reaction 383 reaction('C + O2 <=> CO + O', [5.800000e+13, 0.0, 576.0]) # CH reactions # Reaction 384 reaction('CH + H <=> C + H2', [1.650000e+14, 0.0, 0.0]) # Reaction 385 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # Reaction 386 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # Reaction 387 reaction('CH + H2 <=> T-CH2 + H', [1.080000e+14, 0.0, 3109.46]) # Reaction 388 falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', kf=[1.970000e+12, 0.43, -370.46], kf0=[4.820000e+25, -2.8, 590.34], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) # Reaction 389 reaction('CH + H2O <=> CH2O + H', [5.710000e+12, 0.0, -755.26]) # Reaction 390 reaction('CH + O2 <=> HCO + O', [6.710000e+13, 0.0, 0.0]) # Reaction 391 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[2.690000e+28, -3.74, 1935.95], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) # Reaction 392 reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15791.11]) # Reaction 393 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.86], kf0=[5.070000e+27, -3.42, 84349.9], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # Reaction 394 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.52], kf0=[2.470000e+24, -2.57, 425.43], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # T-CH2 reactions # Reaction 395 falloff_reaction('T-CH2 + H (+ M) <=> CH3 (+ M)', kf=[6.000000e+14, 0.0, 0.0], kf0=[1.040000e+26, -2.76, 1598.95], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) # Reaction 396 reaction('T-CH2 + O <=> HCO + H', [8.000000e+13, 0.0, 0.0]) # Reaction 397 reaction('T-CH2 + OH <=> CH2O + H', [2.000000e+13, 0.0, 0.0]) # Reaction 398 reaction('T-CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 2999.52]) # Reaction 399 reaction('T-CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7229.92]) # Reaction 400 reaction('T-CH2 + O2 => CO2 + 2 H', [5.800000e+12, 0.0, 1500.96]) # Reaction 401 reaction('T-CH2 + O2 <=> CH2O + O', [2.400000e+12, 0.0, 1500.96]) # Reaction 402 reaction('T-CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.96]) # Reaction 403 reaction('T-CH2 + HO2 <=> CH2O + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 404 reaction('T-CH2 + C <=> C2H + H', [5.000000e+13, 0.0, 0.0]) # Reaction 405 falloff_reaction('T-CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.04], kf0=[2.690000e+33, -5.11, 7096.08], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # Reaction 406 reaction('T-CH2 + CH <=> C2H2 + H', [4.000000e+13, 0.0, 0.0]) # Reaction 407 reaction('2 T-CH2 <=> C2H2 + H2', [1.600000e+15, 0.0, 11943.12]) # Reaction 408 reaction('2 T-CH2 => C2H2 + 2 H', [2.000000e+14, 0.0, 10989.48]) # S-CH2 reactions # Reaction 409 reaction('S-CH2 + N2 <=> T-CH2 + N2', [1.500000e+13, 0.0, 599.9]) # Reaction 410 reaction('S-CH2 + AR <=> T-CH2 + AR', [9.000000e+12, 0.0, 599.9]) # Reaction 411 reaction('S-CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 412 reaction('S-CH2 + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # Reaction 413 reaction('S-CH2 + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) # Reaction 414 reaction('S-CH2 + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # Reaction 415 reaction('S-CH2 + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # Reaction 416 reaction('S-CH2 + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) # Reaction 417 reaction('S-CH2 + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) # Reaction 418 falloff_reaction('S-CH2 + H2O (+ M) <=> CH3OH (+ M)', kf=[4.820000e+17, -1.16, 1144.84], kf0=[1.880000e+38, -6.36, 5040.63], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) # Reaction 419 reaction('S-CH2 + H2O <=> T-CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 420 reaction('S-CH2 + H2O => H2 + CH2O', [6.820000e+10, 0.25, -934.51]) # Reaction 421 reaction('S-CH2 + CO <=> T-CH2 + CO', [9.000000e+12, 0.0, 0.0]) # Reaction 422 reaction('S-CH2 + CO2 <=> T-CH2 + CO2', [7.000000e+12, 0.0, 0.0]) # Reaction 423 reaction('S-CH2 + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) # CH2O reactions # Reaction 424 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.45, 3599.43], kf0=[1.270000e+32, -4.82, 6529.64], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # Reaction 425 falloff_reaction('CH2O + H (+ M) <=> CH3O (+ M)', kf=[5.400000e+11, 0.45, 2600.38], kf0=[2.200000e+30, -4.8, 5559.27], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) # Reaction 426 reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2741.4]) # Reaction 427 reaction('CH2O + O <=> HCO + OH', [3.900000e+13, 0.0, 3539.67]) # Reaction 428 reaction('CH2O + OH <=> HCO + H2O', [3.430000e+09, 1.18, -446.94]) # Reaction 429 reaction('CH2O + O2 <=> HCO + HO2', [1.000000e+14, 0.0, 40000.0]) # Reaction 430 reaction('CH2O + HO2 <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.48]) # Reaction 431 reaction('CH2O + CH <=> CH2CO + H', [9.460000e+13, 0.0, -516.25]) # CH3 reactions # Reaction 432 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[6.920000e+13, 0.18, 0.0], kf0=[3.470000e+38, -6.3, 5074.09], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # Reaction 433 reaction('CH3 + O <=> CH2O + H', [5.060000e+13, 0.0, 0.0]) # Reaction 434 reaction('CH3 + O => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) # Reaction 435 falloff_reaction('CH3 + OH (+ M) <=> CH3OH (+ M)', kf=[2.790000e+18, -1.43, 1331.26], kf0=[4.000000e+36, -5.92, 3140.54], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) # Reaction 436 reaction('CH3 + OH <=> T-CH2 + H2O', [5.600000e+07, 1.6, 5420.65]) # Reaction 437 reaction('CH3 + OH => H2 + CH2O', [8.000000e+09, 0.0, -1754.3]) # Reaction 438 reaction('CH3 + OH <=> S-CH2 + H2O', [6.440000e+17, -1.34, 1417.3]) # Reaction 439 reaction('CH3 + O2 <=> CH3O + O', [1.380000e+13, 0.0, 30521.03]) # Reaction 440 reaction('CH3 + O2 <=> CH2O + OH', [5.870000e+11, 0.0, 13840.82]) # Reaction 441 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[1.010000e+08, 1.63, 0.0], kf0=[3.820000e+31, -4.89, 3432.12], falloff=Troe(A=0.045, T3=880.1, T1=2500000000.0, T2=1786000000.0)) # CH3O2 reactions # Reaction 442 reaction('CH3O2 + CH3 <=> 2 CH3O', [1.000000e+13, 0.0, -1199.81]) # Reaction 443 reaction('2 CH3O2 => 2 CH3O + O2', [1.400000e+16, -1.61, 1859.46]) # Reaction 444 reaction('CH3O2 + HO2 => CH3O + OH + O2', [2.470000e+11, 0.0, -1570.27]) # Reaction 445 reaction('CH3O2 + CH2O => CH3O + OH + HCO', [1.990000e+12, 0.0, 11670.65]) # Reaction 446 reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+13, 0.0, 0.0]) # Reaction 447 reaction('CH3 + HO2 <=> CH4 + O2', [3.610000e+12, 0.0, 0.0]) # Reaction 448 reaction('CH3 + H2O2 <=> CH4 + HO2', [2.450000e+04, 2.47, 5179.25]) # Reaction 449 reaction('CH3 + C <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 450 reaction('CH3 + CH <=> C2H3 + H', [3.000000e+13, 0.0, 0.0]) # Reaction 451 reaction('CH3 + HCO <=> CH4 + CO', [2.650000e+13, 0.0, 0.0]) # Reaction 452 reaction('CH3 + CH2O <=> CH4 + HCO', [3.320000e+03, 2.81, 5860.42]) # Reaction 453 reaction('CH3 + T-CH2 <=> C2H4 + H', [1.000000e+14, 0.0, 0.0]) # Reaction 454 reaction('CH3 + S-CH2 <=> C2H4 + H', [1.200000e+13, 0.0, -571.22]) # Reaction 455 reaction('2 CH3 <=> C2H5 + H', [6.840000e+12, 0.1, 10599.9]) # CH3O reactions # Reaction 456 falloff_reaction('CH3O + H (+ M) <=> CH3OH (+ M)', kf=[2.430000e+12, 0.52, 50.19], kf0=[4.660000e+41, -7.44, 14079.83], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) # Reaction 457 reaction('CH3O + H <=> CH2OH + H', [4.150000e+07, 1.63, 1924.0]) # Reaction 458 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # Reaction 459 reaction('CH3O + H <=> CH3 + OH', [1.500000e+12, 0.5, -109.94]) # Reaction 460 reaction('CH3O + H <=> S-CH2 + H2O', [2.620000e+14, -0.23, 1070.75]) # Reaction 461 reaction('CH3O + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # Reaction 462 reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 463 reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3530.11]) # CH2OH reactions # Reaction 464 falloff_reaction('CH2OH + H (+ M) <=> CH3OH (+ M)', kf=[1.060000e+12, 0.5, 86.04], kf0=[4.360000e+31, -4.65, 5081.26], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.6, T3=100.0, T1=9000.0, T2=10000.0)) # Reaction 465 reaction('CH2OH + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # Reaction 466 reaction('CH2OH + H <=> CH3 + OH', [1.650000e+11, 0.65, -284.42]) # Reaction 467 reaction('CH2OH + H <=> S-CH2 + H2O', [3.280000e+13, -0.09, 609.46]) # Reaction 468 reaction('CH2OH + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # Reaction 469 reaction('CH2OH + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 470 reaction('CH2OH + O2 <=> CH2O + HO2', [1.800000e+13, 0.0, 901.05]) # CH4 reactions # Reaction 471 reaction('CH4 + H <=> CH3 + H2', [6.600000e+08, 1.62, 10841.3]) # Reaction 472 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8599.43]) # Reaction 473 reaction('CH4 + OH <=> CH3 + H2O', [1.000000e+08, 1.6, 3119.02]) # Reaction 474 reaction('CH4 + CH <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # Reaction 475 reaction('CH4 + T-CH2 <=> 2 CH3', [2.460000e+06, 2.0, 8269.6]) # Reaction 476 reaction('CH4 + S-CH2 <=> 2 CH3', [1.600000e+13, 0.0, -571.22]) # CH3OH reactions # Reaction 477 reaction('CH3OH + H <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.94]) # Reaction 478 reaction('CH3OH + H <=> CH3O + H2', [4.200000e+06, 2.1, 4870.94]) # Reaction 479 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3099.9]) # Reaction 480 reaction('CH3OH + O <=> CH3O + OH', [1.300000e+05, 2.5, 5000.0]) # Reaction 481 reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -841.3]) # Reaction 482 reaction('CH3OH + OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.96]) # Reaction 483 reaction('CH3OH + CH3 <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.25]) # Reaction 484 reaction('CH3OH + CH3 <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.25]) # C2H reactions # Reaction 485 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, -1.0, 0.0], kf0=[2.600000e+33, -4.8, 1900.1], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) # Reaction 486 reaction('C2H + O <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 487 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # Reaction 488 reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.26]) # Reaction 489 reaction('C2H + H2 <=> C2H2 + H', [3.310000e+06, 2.26, 901.05]) # HCCO reactions # Reaction 490 reaction('HCCO + H <=> S-CH2 + CO', [1.000000e+14, 0.0, 0.0]) # Reaction 491 reaction('HCCO + O <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) # Reaction 492 reaction('HCCO + O2 <=> OH + 2 CO', [4.200000e+10, 0.0, 853.25]) # Reaction 493 reaction('HCCO + CH <=> C2H2 + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 494 reaction('HCCO + T-CH2 <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # Reaction 495 reaction('2 HCCO <=> C2H2 + 2 CO', [1.000000e+13, 0.0, 0.0]) # Reaction 496 reaction('HCCO + CH3 <=> C2H4 + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 497 reaction('HCCO + OH <=> C2O + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 498 reaction('HCCO + OH <=> 2 HCO', [1.000000e+13, 0.0, 0.0]) # C2H2 reactions # Reaction 499 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[1.710000e+10, 1.27, 2707.93], kf0=[6.340000e+31, -4.66, 3781.07], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.2122, T3=1.0, T1=-10212.0)) # Reaction 500 reaction('C2H2 + O <=> HCCO + H', [8.100000e+06, 2.0, 1900.1]) # Reaction 501 reaction('C2H2 + O <=> T-CH2 + CO', [1.250000e+07, 2.0, 1900.1]) # Reaction 502 reaction('C2H + OH <=> C2H2 + O', [1.810000e+13, 0.0, 0.0]) # Reaction 503 reaction('C2H2 + OH <=> C2H + H2O', [2.630000e+06, 2.14, 17060.23]) # Reaction 504 reaction('C2H2 + OH <=> HCCOH + H', [2.410000e+06, 2.0, 12712.72]) # Reaction 505 reaction('C2H2 + OH <=> CH2CO + H', [7.530000e+06, 1.55, 2105.64]) # Reaction 506 reaction('C2H2 + OH <=> CH3 + CO', [1.280000e+09, 0.73, 2578.87]) # Reaction 507 three_body_reaction('C2H2 + M <=> H2C2 + M', [2.450000e+15, -0.64, 49698.85], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0') # H2C2 reactions # Reaction 508 reaction('H2C2 + O2 <=> T-CH2 + CO2', [3.300000e+12, 0.0, 0.0]) # Reaction 509 reaction('H2C2 + O2 <=> 2 HCO', [1.000000e+13, 0.0, 0.0]) # CH2CO reactions # Reaction 510 reaction('CH2CO + H <=> HCCO + H2', [5.000000e+13, 0.0, 7999.52]) # Reaction 511 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 7999.52]) # Reaction 512 reaction('CH2CO + O <=> T-CH2 + CO2', [1.750000e+12, 0.0, 1350.38]) # Reaction 513 reaction('CH2CO + OH <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.48]) # Reaction 514 reaction('HCCOH + H <=> CH2CO + H', [1.000000e+13, 0.0, 0.0]) # Reaction 515 reaction('CH2CO + OH <=> CH2OH + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 516 reaction('CH2CO + T-CH2 <=> C2H4 + CO', [1.000000e+12, 0.0, 0.0]) # Reaction 517 reaction('CH2CO + T-CH2 <=> HCCO + CH3', [3.600000e+13, 0.0, 10999.04]) # Reaction 518 reaction('CH2CO + CH3 <=> C2H5 + CO', [9.000000e+10, 0.0, 0.0]) # Reaction 519 reaction('CH2CO + CH3 <=> HCCO + CH4', [7.500000e+12, 0.0, 12999.52]) # C2H3 reactions # Reaction 520 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 279.64], kf0=[1.400000e+30, -3.86, 3319.79], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # Reaction 521 reaction('C2H3 + H <=> C2H2 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 522 reaction('C2H3 + O <=> CH2CHO', [1.030000e+13, 0.21, -427.82]) # Reaction 523 reaction('C2H3 + OH <=> C2H2 + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 524 reaction('C2H3 + O2 <=> C2H2 + HO2', [1.340000e+06, 1.61, -384.8]) # Reaction 525 reaction('C2H3 + CH3 <=> C2H2 + CH4', [9.030000e+12, 0.0, -764.82]) # Reaction 526 reaction('C2H3 + H2O2 <=> C2H4 + HO2', [1.210000e+10, 0.0, -595.12]) # Reaction 527 reaction('C2H3 + HCO <=> C2H4 + CO', [9.000000e+13, 0.0, 0.0]) # Reaction 528 reaction('C2H3 + O2 <=> CH2CHO + O', [3.030000e+11, 0.29, 11.95]) # The Force, JetSurf # Reaction 529 reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.77]) # The Force, JetSurf # CH2CHO reactions # Reaction 530 reaction('CH2CHO <=> CH3 + CO', [6.510000e+34, -6.87, 47194.07]) # Reaction 531 reaction('CH2CHO + O <=> CH2O + HCO', [3.170000e+13, 0.03, -394.36]) # Reaction 532 reaction('CH2CHO + O2 => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0]) # Reaction 533 reaction('CH2CHO + O2 => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) # Reaction 534 reaction('CH2CHO + H <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) # Reaction 535 reaction('CH2CHO + H <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) # Reaction 536 reaction('CH2CHO + OH <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) # Reaction 537 reaction('CH2CHO + OH <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) # Reaction 538 reaction('CH2CHO + CH3 <=> C2H5 + HCO', [4.900000e+14, -0.5, 0.0]) # C2H4 reactions # Reaction 539 three_body_reaction('C2H4 + M <=> C2H2 + H2 + M', [3.500000e+16, 0.0, 71530.0], efficiencies='CO:1.875 H2:2.5 CH4:3.2 H2O:6.2 AR:1.0 CO2:3.75 CH3OH:7.5') # Reaction 540 falloff_reaction('C2H5 (+ M) <=> C2H4 + H (+ M)', kf=[1.110000e+10, 1.037, 36767.0], kf0=[4.000000e+33, -4.99, 40000.0], efficiencies='CO:2.0 H2:2.0 CH4:2.0 H2O:5.0 CO2:3.0 AR:0.7 C2H6:0.0', falloff=Troe(A=0.832, T3=10.0, T1=1203.0)) # Fennimore + Konnov # Reaction 541 three_body_reaction('C2H4 + M => H2C2 + H2 + M', [5.500000e+14, 0.0, 54247.13], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0') # Reaction 542 reaction('C2H4 + H <=> C2H3 + H2', [1.270000e+05, 2.75, 11649.14]) # Reaction 543 reaction('C2H4 + O <=> CH2CHO + H', [7.660000e+09, 0.88, 1140.06]) # Reaction 544 reaction('C2H4 + O <=> T-CH2 + CH2O', [7.150000e+04, 2.47, 929.73]) # Reaction 545 reaction('C2H4 + O <=> CH3 + HCO', [1.320000e+08, 1.55, 427.0]) # Tsang review # Reaction 546 reaction('C2H4 + OH <=> C2H3 + H2O', [2.230000e+04, 2.75, 2215.58]) # Reaction 547 reaction('C2H4 + OH <=> C2H5O', [3.750000e+36, -7.8, 7060.23]) # Reaction 548 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 62100.86]) # Reaction 549 reaction('C2H4 + O2 => CH3 + CO2 + H', [4.900000e+12, 0.42, 75800.67]) # Reaction 550 reaction('C2H4 + CH3 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9199.33]) # Reaction 551 falloff_reaction('C2H4 + CH3 (+ M) <=> N-C3H7 (+ M)', kf=[2.550000e+06, 1.6, 5700.29], kf0=[3.000000e+63, -14.6, 18169.22], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) # C2H5 reactions # Reaction 552 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1579.83], kf0=[1.990000e+41, -7.08, 6684.99], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) # Reaction 553 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # Reaction 554 reaction('C2H5 + CH3 <=> C2H4 + CH4', [1.180000e+04, 2.45, 2920.65]) # Reaction 555 reaction('C2H5 + O <=> C2H5O', [3.170000e+13, 0.03, -394.36]) # Reaction 556 reaction('C2H5 + HCO <=> C2H6 + CO', [1.200000e+14, 0.0, 0.0]) # Reaction 557 reaction('C2H5 + HO2 <=> C2H6 + O2', [3.000000e+11, 0.0, 0.0]) # Reaction 558 reaction('C2H5 + HO2 <=> C2H4 + H2O2', [3.000000e+11, 0.0, 0.0]) # Reaction 559 reaction('C2H5 + HO2 <=> C2H5O + OH', [3.100000e+13, 0.0, 0.0]) # Reaction 560 reaction('C2H5O <=> CH3 + CH2O', [1.320000e+20, -2.02, 20750.48]) # Reaction 561 reaction('C2H5 + O2 <=> C2H4 + HO2', [1.920000e+07, 1.02, -2033.94]) # C2H6 reactions # Reaction 562 falloff_reaction('C2H6 (+ M) <=> 2 CH3 (+ M)', kf=[1.880000e+50, -9.72, 107342.26], kf0=[3.720000e+65, -13.14, 101579.83], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.39, T3=100.0, T1=1900.0, T2=6000.0)) # Reaction 563 reaction('C2H6 + H <=> C2H5 + H2', [1.700000e+05, 2.7, 5740.92]) # Reaction 564 reaction('C2H6 + O <=> C2H5 + OH', [3.170000e+01, 3.8, 3130.98]) # Reaction 565 reaction('C2H6 + OH <=> C2H5 + H2O', [1.610000e+06, 2.22, 740.92]) # Reaction 566 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [2.610000e+02, 3.37, 15913.0]) # Reaction 567 reaction('C2H6 + S-CH2 <=> C2H5 + CH3', [4.000000e+13, 0.0, -549.71]) # Reaction 568 reaction('C2H6 + CH3 <=> C2H5 + CH4', [8.430000e+14, 0.0, 22256.21]) # C3H7 reactions # Reaction 569 falloff_reaction('I-C3H7 + H (+ M) <=> C3H8 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11264.34], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # Reaction 570 reaction('N-C3H7 + H <=> C2H5 + CH3', [3.700000e+24, -2.92, 12504.78]) # Reaction 571 reaction('I-C3H7 + H <=> C2H5 + CH3', [1.400000e+28, -3.94, 15915.39]) # Reaction 572 reaction('N-C3H7 + H <=> C3H6 + H2', [1.800000e+12, 0.0, 0.0]) # Reaction 573 reaction('I-C3H7 + H <=> C3H6 + H2', [3.200000e+12, 0.0, 0.0]) # Reaction 574 reaction('N-C3H7 + O <=> C2H5 + CH2O', [9.600000e+13, 0.0, 0.0]) # Reaction 575 reaction('N-C3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 576 reaction('I-C3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 577 reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.700000e+16, -1.63, 3417.78]) # Reaction 578 reaction('I-C3H7 + O2 <=> C3H6 + HO2', [6.700000e+20, -3.02, 2504.78]) # Reaction 579 reaction('N-C3H7 + CH3 <=> C3H6 + CH4', [3.310000e+12, 0.0, -769.6]) # Reaction 580 falloff_reaction('C3H6 + H (+ M) <=> N-C3H7 (+ M)', kf=[2.500000e+11, 0.51, 2619.5], kf0=[6.260000e+38, -6.66, 7000.48], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48097.0)) # Reaction 581 falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', kf=[4.240000e+11, 0.51, 1230.88], kf0=[8.700000e+42, -7.5, 4720.36], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.3)) # Reaction 582 falloff_reaction('N-C3H7 + H (+ M) <=> C3H8 (+ M)', kf=[3.610000e+13, 0.0, 0.0], kf0=[4.420000e+61, -13.55, 11357.55], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) # C3H8 reactions # Reaction 583 falloff_reaction('C3H8 (+ M) <=> C2H5 + CH3 (+ M)', kf=[1.290000e+37, -5.84, 97387.67], kf0=[5.640000e+74, -15.74, 98718.93], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0)) # Reaction 584 reaction('C3H8 + H <=> N-C3H7 + H2', [9.360000e+07, 1.97, 8200.29]) # Reaction 585 reaction('C3H8 + H <=> I-C3H7 + H2', [7.600000e+07, 1.86, 5599.9]) # Reaction 586 reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3716.54]) # Reaction 587 reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2105.64]) # Reaction 588 reaction('C3H8 + OH <=> N-C3H7 + H2O', [5.150000e+03, 2.94, -418.26]) # Reaction 589 reaction('C3H8 + OH <=> I-C3H7 + H2O', [1.810000e+05, 2.44, -535.37]) # Reaction 590 reaction('C3H8 + CH3 <=> N-C3H7 + CH4', [9.030000e-01, 3.65, 7153.44]) # Reaction 591 reaction('C3H8 + CH3 <=> I-C3H7 + CH4', [1.510000e+00, 3.46, 7153.44]) # Reaction 592 reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) # Reaction 593 reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.630000e+03, 2.6, 13910.13]) # C2O reactions # Reaction 594 reaction('C2O + H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # Reaction 595 reaction('C2O + O <=> 2 CO', [5.000000e+13, 0.0, 0.0]) # Reaction 596 reaction('C2O + OH <=> H + 2 CO', [2.000000e+13, 0.0, 0.0]) # Reaction 597 reaction('C2O + O2 <=> O + 2 CO', [2.000000e+13, 0.0, 0.0]) # C3H2 reactions # Reaction 598 reaction('C3H2 + O <=> C3H2O', [1.360000e+14, 0.0, 0.0]) # Reaction 599 reaction('C3H2 + OH <=> C2H2 + HCO', [1.000000e+13, 0.0, 0.0]) # Reaction 600 reaction('C3H2 + O2 <=> HCCO + CO + H', [1.250000e+11, 0.0, 999.04]) # Reaction 601 reaction('C3H2 + CH <=> C4H2 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 602 reaction('C3H2 + T-CH2 <=> N-C4H3 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 603 reaction('C3H2 + CH3 <=> C4H4 + H', [5.000000e+12, 0.0, 0.0]) # Reaction 604 reaction('C3H2 + HCCO <=> N-C4H3 + CO', [1.000000e+13, 0.0, 0.0]) # C2H reactions # Reaction 605 reaction('C2H + HCO <=> C3H2O', [5.000000e+13, 0.0, 0.0]) # C3H2O reactions # Reaction 606 reaction('C3H2O + H <=> C2H2 + HCO', [3.460000e+12, 0.44, 5463.67]) # Reaction 607 reaction('C3H2O + H => C2H + CO + H2', [2.050000e+09, 1.16, 2404.4]) # Reaction 608 reaction('C3H2O + O => C2H + CO + OH', [2.920000e+12, 0.0, 1809.27]) # Reaction 609 reaction('C3H2O + O2 => C2H + CO + HO2', [3.010000e+13, 0.0, 39149.14]) # Reaction 610 reaction('C3H2O + OH => C2H + CO + H2O', [2.340000e+10, 0.73, -1113.77]) # Reaction 611 reaction('C3H2O + HO2 => C2H + CO + H2O2', [3.010000e+12, 0.0, 11924.0]) # Reaction 612 reaction('C3H2O + CH3 => C2H + CO + CH4', [2.720000e+06, 1.77, 5920.17]) # Other C2 # Reaction 613 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 2999.52]) # Reaction 614 reaction('C2H2 + S-CH2 <=> C3H3 + H', [1.900000e+14, 0.0, 0.0]) # Reaction 615 reaction('C2H2 + CH3 <=> S-C3H5', [7.450000e+43, -10.13, 18522.94]) # Reaction 616 reaction('C2H2 + C2H <=> C4H2 + H', [7.800000e+13, 0.0, 0.0]) # Reaction 617 reaction('C2H3 + C2H2 <=> N-C4H5', [9.300000e+38, -8.76, 12000.48]) # Reaction 618 reaction('C2H4 + C2H <=> C4H4 + H', [1.200000e+13, 0.0, 0.0]) # Reaction 619 reaction('C2H + CH3 <=> C3H3 + H', [2.410000e+13, 0.0, 0.0]) # C3H3 reactions # Reaction 620 falloff_reaction('C3H2 + H (+ M) <=> C3H3 (+ M)', kf=[1.020000e+13, 0.27, 279.64], kf0=[2.800000e+30, -3.86, 3319.79], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # Reaction 621 reaction('C3H3 + H <=> C3H2 + H2', [1.100000e+10, 1.13, 13929.25]) # Reaction 622 reaction('C3H3 + H <=> P-C3H4', [7.940000e+29, -5.06, 4861.38]) # Reaction 623 reaction('C3H3 + H <=> A-C3H4', [3.160000e+29, -5.0, 4710.8]) # Reaction 624 reaction('C3H3 + OH <=> C2H4 + CO', [1.280000e+09, 0.73, 2578.87]) # Reaction 625 reaction('C3H3 + OH <=> C3H2 + H2O', [1.130000e+05, 2.28, 2466.54]) # Reaction 626 reaction('C3H3 + OH <=> CH2O + C2H2', [1.880000e+36, -7.8, 7060.23]) # Reaction 627 reaction('C3H3 + O <=> C3H2O + H', [1.380000e+14, 0.0, 0.0]) # Reaction 628 reaction('C3H3 + O2 <=> CH2CO + HCO', [1.700000e+05, 1.7, 1500.96]) # Reaction 629 reaction('C3H3 + HO2 => OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # Reaction 630 reaction('C3H3 + HO2 <=> A-C3H4 + O2', [3.000000e+11, 0.0, 0.0]) # Reaction 631 reaction('C3H3 + HO2 <=> P-C3H4 + O2', [3.000000e+11, 0.0, 0.0]) # Reaction 632 reaction('C3H3 + HCO <=> A-C3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 633 reaction('C3H3 + HCO <=> P-C3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Reaction 634 reaction('C3H3 + CH <=> I-C4H3 + H', [5.000000e+13, 0.0, 0.0]) # Reaction 635 reaction('C3H3 + T-CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # C3H4 reactions # Reaction 636 reaction('P-C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41928.78]) # Reaction 637 reaction('A-C3H4 <=> P-C3H4', [7.760000e+39, -7.8, 78446.46]) # Reaction 638 three_body_reaction('P-C3H4 + M <=> C3H3 + H + M', [2.150000e+43, -6.81, 100528.2]) # Reaction 639 three_body_reaction('A-C3H4 + M <=> C3H3 + H + M', [2.150000e+43, -6.81, 100528.2]) # Reaction 640 reaction('P-C3H4 + H <=> C2H2 + CH3', [3.460000e+12, 0.44, 5463.67]) # Reaction 641 reaction('A-C3H4 + H <=> C2H2 + CH3', [8.950000e+13, -0.02, 11250.0]) # Reaction 642 reaction('A-C3H4 + H <=> P-C3H4 + H', [2.470000e+15, -0.33, 6436.42]) # Reaction 643 reaction('A-C3H4 + H <=> A-C3H5', [2.010000e+49, -10.77, 19622.37]) # Reaction 644 reaction('A-C3H4 + H <=> T-C3H5', [6.700000e+42, -12.46, 16359.94]) # Reaction 645 reaction('P-C3H4 + H <=> T-C3H5', [8.830000e+52, -12.36, 16445.98]) # Reaction 646 reaction('P-C3H4 + H <=> S-C3H5', [1.530000e+49, -11.97, 14144.36]) # Reaction 647 reaction('P-C3H4 + H <=> C3H3 + H2', [8.500000e+04, 2.7, 5740.92]) # Reaction 648 reaction('P-C3H4 + O <=> C3H3 + OH', [4.490000e+07, 1.92, 5690.73]) # Reaction 649 reaction('P-C3H4 + OH <=> C3H3 + H2O', [8.050000e+05, 2.22, 740.92]) # Reaction 650 reaction('P-C3H4 + CH3 <=> C3H3 + CH4', [4.220000e+14, 0.0, 22256.21]) # Reaction 651 reaction('P-C3H4 + HO2 <=> C3H3 + H2O2', [1.300000e+02, 3.37, 15913.0]) # Reaction 652 reaction('A-C3H4 + H <=> C3H3 + H2', [1.330000e+06, 2.53, 12239.48]) # Reaction 653 reaction('A-C3H4 + OH <=> C3H3 + H2O', [1.310000e-01, 4.2, -860.42]) # Reaction 654 reaction('A-C3H4 + OH <=> CH2CO + CH3', [4.030000e+12, 0.0, -198.37]) # Reaction 655 reaction('A-C3H4 + CH3 <=> C3H3 + CH4', [2.270000e+05, 2.0, 9199.33]) # Reaction 656 reaction('A-C3H4 + HO2 <=> C3H3 + H2O2', [9.760000e+10, 0.12, 23369.98]) # Reaction 657 reaction('A-C3H4 + O <=> CH2CO + T-CH2', [9.630000e+06, 2.05, 179.25]) # Reaction 658 reaction('P-C3H4 + O <=> HCCO + CH3', [4.050000e+06, 2.0, 1900.1]) # Reaction 659 reaction('P-C3H4 + O <=> C2H4 + CO', [6.250000e+06, 2.0, 1900.1]) # Reaction 660 reaction('A-C3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # Reaction 661 reaction('P-C3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # Reaction 662 reaction('P-C3H4 + OH <=> HCCOH + CH3', [2.410000e+06, 2.0, 12712.72]) # Reaction 663 reaction('P-C3H4 + OH <=> CH2CO + CH3', [7.530000e+06, 1.55, 2105.64]) # Reaction 664 reaction('P-C3H4 + OH <=> C2H5 + CO', [1.280000e+09, 0.73, 2578.87]) # C3H5 reactions # Reaction 665 reaction('A-C3H5 + H <=> C3H6', [5.930000e+54, -11.76, 23549.24]) # Reaction 666 reaction('A-C3H5 <=> T-C3H5', [7.060000e+56, -14.08, 75867.59]) # Reaction 667 reaction('A-C3H5 <=> S-C3H5', [5.000000e+51, -13.02, 73300.67]) # Reaction 668 reaction('T-C3H5 <=> S-C3H5', [1.500000e+48, -12.71, 53900.57]) # Reaction 669 reaction('A-C3H5 + H <=> A-C3H4 + H2', [9.560000e+03, 2.8, 3291.11]) # Reaction 670 reaction('A-C3H5 + OH <=> A-C3H4 + H2O', [6.030000e+12, 0.0, 0.0]) # Reaction 671 reaction('A-C3H5 + CH3 <=> A-C3H4 + CH4', [3.010000e+12, -0.32, -131.45]) # Reaction 672 reaction('A-C3H5 + C2H3 <=> A-C3H4 + C2H4', [2.410000e+12, 0.0, 0.0]) # Reaction 673 reaction('A-C3H5 + C2H5 <=> A-C3H4 + C2H6', [9.640000e+11, 0.0, -131.45]) # Reaction 674 reaction('2 A-C3H5 <=> A-C3H4 + C3H6', [1.000000e+12, 0.0, 0.0]) # Reaction 675 reaction('A-C3H5 + O2 <=> A-C3H4 + HO2', [2.060000e+04, 2.19, 17590.82]) # Reaction 676 reaction('A-C3H5 + O2 => C2H2 + CH2O + OH', [9.710000e+20, -2.7, 24980.88]) # Reaction 677 reaction('A-C3H5 + O2 <=> CH2CHO + CH2O', [3.080000e+09, 0.37, 16909.66]) # Reaction 678 reaction('A-C3H5 + O <=> C3H5O', [2.000000e+14, 0.0, 0.0]) # Reaction 679 reaction('A-C3H5 + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # Reaction 680 reaction('A-C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) # Reaction 681 reaction('A-C3H5 + HO2 <=> C3H5O + OH', [1.190000e+09, 1.03, -2249.04]) # Reaction 682 reaction('T-C3H5 + H <=> P-C3H4 + H2', [3.340000e+12, 0.0, 0.0]) # Reaction 683 reaction('T-C3H5 + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) # Reaction 684 reaction('T-C3H5 + OH => CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) # Reaction 685 reaction('T-C3H5 + HO2 => CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 686 reaction('T-C3H5 + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # Reaction 687 reaction('T-C3H5 + CH3 <=> P-C3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # Reaction 688 reaction('S-C3H5 + H <=> P-C3H4 + H2', [3.340000e+12, 0.0, 0.0]) # Reaction 689 reaction('S-C3H5 + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) # Reaction 690 reaction('S-C3H5 + OH => C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) # Reaction 691 reaction('S-C3H5 + HO2 => C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 692 reaction('S-C3H5 + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # Reaction 693 reaction('S-C3H5 + CH3 <=> P-C3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # Reaction 694 reaction('T-C3H5 + O2 <=> A-C3H4 + HO2', [1.920000e+07, 1.02, -2033.94]) # Reaction 695 reaction('S-C3H5 + O2 <=> P-C3H4 + HO2', [1.340000e+06, 1.61, -384.8]) # Reaction 696 reaction('T-C3H5 + O2 => CH3 + CO + CH2O', [4.580000e+16, -1.39, 1015.77]) # Reaction 697 reaction('C2H3 + CH3 <=> A-C3H5 + H', [1.930000e+18, -1.25, 7669.69]) # C3H5O reactions # Reaction 698 reaction('C3H5O <=> C2H3 + CH2O', [2.030000e+12, 0.09, 23561.19]) # C3H6 reactions # Reaction 699 reaction('C3H6 <=> C2H3 + CH3', [4.040000e+42, -7.67, 111830.78]) # Reaction 700 reaction('C3H6 + H <=> C2H4 + CH3', [8.000000e+21, -2.39, 11180.69]) # Reaction 701 reaction('C3H6 + O <=> CH2CHO + CH3', [5.090000e+07, 1.66, 657.27]) # Reaction 702 reaction('C3H6 + O <=> C2H5 + HCO', [1.950000e+08, 1.36, 886.71]) # Reaction 703 reaction('C3H6 + H <=> A-C3H5 + H2', [2.030000e+06, 2.28, 4720.36]) # Reaction 704 reaction('C3H6 + O <=> A-C3H5 + OH', [9.950000e+04, 2.68, 3716.54]) # Reaction 705 reaction('C3H6 + HO2 <=> A-C3H5 + H2O2', [2.380000e+04, 2.55, 16491.4]) # Reaction 706 reaction('C3H6 + CH3 <=> A-C3H5 + CH4', [4.570000e-01, 3.65, 7153.44]) # Reaction 707 reaction('C3H6 + H <=> T-C3H5 + H2', [3.180000e+04, 2.75, 11649.14]) # Reaction 708 reaction('C3H6 + CH3 <=> T-C3H5 + CH4', [5.680000e+05, 2.0, 9199.33]) # Reaction 709 reaction('C3H6 + H <=> S-C3H5 + H2', [6.350000e+04, 2.75, 11649.14]) # Reaction 710 reaction('C3H6 + CH3 <=> S-C3H5 + CH4', [1.140000e+05, 2.0, 9199.33]) # Reaction 711 reaction('C3H6 + OH <=> A-C3H5 + H2O', [1.890000e+05, 2.5, 669.22]) # Reaction 712 reaction('C3H6 + OH <=> T-C3H5 + H2O', [4.670000e+04, 2.47, 1747.13]) # Reaction 713 reaction('C3H6 + OH <=> S-C3H5 + H2O', [5.070000e+03, 2.85, 2115.2]) # C4H reactions # Reaction 714 reaction('C4H + O2 => C2H + 2 CO', [1.000000e+13, 0.0, -755.26]) # Reaction 715 reaction('C4H + H <=> C4H2', [3.000000e+14, 0.0, 0.0]) # C4H2 reactions # Reaction 716 reaction('C4H2 + H <=> C4H + H2', [3.200000e+09, 1.8, 30107.55]) # Reaction 717 reaction('2 C2H <=> C4H2', [1.000000e+13, 0.0, 0.0]) # Reaction 718 reaction('C4H2 + H2 <=> C4H4', [4.000000e+14, 0.0, 53900.57]) # Reaction 719 reaction('C4H2 + O2 => C2H + CO + HCO', [4.000000e+14, 0.0, 41928.78]) # Reaction 720 reaction('C4H2 + O <=> C3H2 + CO', [2.060000e+07, 2.0, 1900.1]) # Reaction 721 falloff_reaction('C4H2 + H (+ M) <=> I-C4H3 (+ M)', kf=[4.310000e+10, 1.16, 1751.91], kf0=[2.300000e+45, -8.1, 2507.17], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.0748, T3=1.0, T1=-4216.0)) # Reaction 722 reaction('C4H2 + H <=> N-C4H3', [1.370000e+39, -7.87, 15442.16]) # Reaction 723 reaction('C4H2 + OH <=> C4H + H2O', [9.150000e+09, 1.03, 21747.13]) # Reaction 724 reaction('C4H2 + OH <=> C3H3 + CO', [3.300000e+12, -0.25, 2375.72]) # C4H3 reactions # Reaction 725 reaction('N-C4H3 <=> I-C4H3', [4.100000e+43, -9.5, 52999.52]) # Reaction 726 reaction('N-C4H3 + H <=> I-C4H3 + H', [2.500000e+20, -1.67, 10800.67]) # Reaction 727 reaction('N-C4H3 + H <=> C4H4', [2.000000e+47, -10.26, 13068.83]) # Reaction 728 reaction('I-C4H3 + H <=> C4H4', [3.400000e+43, -9.01, 12119.98]) # Reaction 729 reaction('N-C4H3 + H <=> C2H2 + H2C2', [6.300000e+25, -3.34, 10009.56]) # Reaction 730 reaction('I-C4H3 + H <=> C2H2 + H2C2', [2.800000e+23, -2.55, 10779.16]) # Reaction 731 reaction('N-C4H3 + H <=> C4H2 + H2', [1.500000e+13, 0.0, 0.0]) # Reaction 732 reaction('I-C4H3 + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 733 reaction('N-C4H3 + OH <=> C4H2 + H2O', [2.500000e+12, 0.0, 0.0]) # Reaction 734 reaction('I-C4H3 + OH <=> C4H2 + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 735 reaction('N-C4H3 + O2 <=> C4H2 + HO2', [6.700000e+05, 1.61, -384.8]) # Reaction 736 reaction('I-C4H3 + O2 <=> C4H2 + HO2', [1.340000e+06, 1.61, -384.8]) # Reaction 737 reaction('I-C4H3 + O <=> CH2CO + C2H', [2.000000e+13, 0.0, 0.0]) # Reaction 738 reaction('I-C4H3 + O2 <=> HCCO + CH2CO', [1.630000e+11, 0.0, -1799.71]) # Reaction 739 reaction('I-C4H3 + O2 <=> HCO + C2H2 + CO', [1.700000e+05, 1.7, 1500.96]) # C4H4 reactions # Reaction 740 falloff_reaction('H2C2 + C2H2 (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.06, -2399.62], kf0=[1.400000e+60, -12.6, 7416.35], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # Reaction 741 reaction('C2H3 + C2H2 <=> C4H4 + H', [1.320000e+12, 0.16, 8312.62]) # Reaction 742 reaction('C4H4 + H <=> N-C4H3 + H2', [1.270000e+05, 2.75, 11649.14]) # Reaction 743 reaction('C4H4 + H <=> I-C4H3 + H2', [6.350000e+04, 2.75, 11649.14]) # Reaction 744 reaction('C4H4 + OH <=> N-C4H3 + H2O', [6.550000e-02, 4.2, -860.42]) # Reaction 745 reaction('C4H4 + OH <=> I-C4H3 + H2O', [3.280000e-02, 4.2, -860.42]) # Reaction 746 reaction('C4H4 + OH <=> CH2CO + C2H3', [2.100000e+01, 3.22, -420.65]) # Reaction 747 reaction('C4H4 + OH <=> A-C3H5 + CO', [1.280000e+09, 0.73, 2578.87]) # Reaction 748 reaction('C4H4 + CH3 <=> N-C4H3 + CH4', [1.140000e+05, 2.0, 9199.33]) # Reaction 749 reaction('C4H4 + CH3 <=> I-C4H3 + CH4', [5.680000e+04, 2.0, 9199.33]) # Reaction 750 reaction('C4H4 + O <=> C2H3 + HCCO', [3.700000e+09, 1.28, 2471.32]) # Reaction 751 reaction('C4H4 + O <=> A-C3H4 + CO', [6.250000e+06, 2.0, 1900.1]) # Reaction 752 reaction('C4H4 + O <=> C3H2 + CH2O', [3.580000e+04, 2.47, 929.73]) # Reaction 753 reaction('C4H4 + O <=> C3H3 + HCO', [1.950000e+08, 1.36, 886.71]) # Reaction 754 reaction('H2C2 + C2H2 <=> C4H4', [3.500000e+05, 2.06, -2399.62]) # C4H6 reactions # Reaction 755 reaction('H2C2 + C2H4 <=> C4H6', [1.000000e+12, 0.0, 0.0]) # Reaction 756 reaction('2 C2H3 <=> C4H6', [8.430000e+13, 0.0, 0.0]) # Reaction 757 reaction('2 C2H3 <=> I-C4H5 + H', [1.200000e+22, -2.44, 13654.4]) # Reaction 758 reaction('2 C2H3 <=> N-C4H5 + H', [2.400000e+20, -2.04, 15363.29]) # Reaction 759 reaction('2 C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # Reaction 760 falloff_reaction('C3H3 + CH3 (+ M) <=> C4H6 (+ M)', kf=[1.500000e+12, 0.0, 0.0], kf0=[2.600000e+57, -11.94, 9772.94], efficiencies='CO:1.5 H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 AR:0.7 C2H6:3.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=9769.8)) # Reaction 761 reaction('C3H6 + C2H3 <=> C4H6 + CH3', [7.230000e+11, 0.0, 5000.0]) # Reaction 762 reaction('C4H6 <=> I-C4H5 + H', [5.700000e+36, -6.27, 112354.21]) # Reaction 763 reaction('C4H6 <=> N-C4H5 + H', [5.300000e+44, -8.62, 123608.99]) # Reaction 764 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94698.85]) # Reaction 765 reaction('P-C3H4 + CH3 <=> C4H6 + H', [8.940000e+07, 1.14, 12380.5]) # Reaction 766 reaction('A-C3H4 + CH3 <=> C4H6 + H', [2.830000e+08, 1.06, 11161.57]) # Reaction 767 reaction('C4H6 + H <=> N-C4H5 + H2', [1.330000e+06, 2.53, 12239.48]) # Reaction 768 reaction('C4H6 + H <=> I-C4H5 + H2', [6.650000e+05, 2.53, 9239.96]) # Reaction 769 reaction('N-C4H5 + OH <=> C4H6 + O', [2.200000e+11, 0.0, 0.0]) # Reaction 770 reaction('C4H6 + O <=> I-C4H5 + OH', [7.500000e+06, 1.9, 3740.44]) # Reaction 771 reaction('C4H6 + OH <=> N-C4H5 + H2O', [6.200000e+06, 2.0, 3429.73]) # Reaction 772 reaction('C4H6 + OH <=> I-C4H5 + H2O', [3.100000e+06, 2.0, 430.21]) # Reaction 773 reaction('C4H6 + CH3 <=> N-C4H5 + CH4', [2.000000e+14, 0.0, 22834.61]) # Reaction 774 reaction('C4H6 + CH3 <=> I-C4H5 + CH4', [1.000000e+14, 0.0, 19799.24]) # Reaction 775 reaction('C4H6 + C2H3 <=> N-C4H5 + C2H4', [5.000000e+13, 0.0, 22834.61]) # Reaction 776 reaction('C4H6 + C2H3 <=> I-C4H5 + C2H4', [2.500000e+13, 0.0, 19799.24]) # Reaction 777 reaction('C4H6 + O => A-C3H5 + CO + H', [7.660000e+09, 0.88, 1140.06]) # Reaction 778 reaction('C4H6 + O <=> P-C3H4 + CH2O', [7.150000e+04, 2.47, 929.73]) # Reaction 779 reaction('C4H6 + O <=> A-C3H5 + HCO', [3.890000e+08, 1.36, 886.71]) # Reaction 780 reaction('C4H6 + OH <=> A-C3H5 + CH2O', [3.750000e+36, -7.8, 7060.23]) # C4H5 reactions # Reaction 781 reaction('C4H4 + H <=> N-C4H5', [1.300000e+51, -11.92, 16500.96]) # Reaction 782 reaction('C4H4 + H <=> I-C4H5', [4.900000e+51, -11.92, 17700.76]) # Reaction 783 reaction('N-C4H5 <=> I-C4H5', [1.500000e+67, -16.89, 59106.12]) # Reaction 784 reaction('N-C4H5 + H <=> I-C4H5 + H', [3.100000e+26, -3.35, 17423.52]) # Reaction 785 reaction('N-C4H5 + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # Reaction 786 reaction('N-C4H5 + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # Reaction 787 reaction('N-C4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 788 reaction('N-C4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -595.12]) # Reaction 789 reaction('N-C4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 790 reaction('N-C4H5 + O <=> A-C3H5 + CO', [1.030000e+13, 0.21, -427.82]) # Reaction 791 reaction('N-C4H5 + O2 <=> C4H4 + HO2', [1.340000e+06, 1.61, -384.8]) # Reaction 792 reaction('N-C4H5 + O2 => A-C3H5 + CO + O', [3.030000e+11, 0.29, 11.95]) # Reaction 793 reaction('I-C4H5 + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 794 reaction('I-C4H5 + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.48]) # Reaction 795 reaction('I-C4H5 + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # Reaction 796 reaction('I-C4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # Reaction 797 reaction('I-C4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Reaction 798 reaction('I-C4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -595.12]) # Reaction 799 reaction('I-C4H5 + O2 <=> CH2CO + CH2CHO', [2.160000e+10, 0.0, 2500.0]) # Reaction 800 reaction('I-C4H5 + O <=> C3H3 + CH2O', [3.170000e+13, 0.03, -394.36]) # C4H9 reactions # Reaction 801 reaction('P-C4H9 => C2H5 + C2H4', [8.390000e+14, -0.64, 26904.88]) # Reaction 802 reaction('P-C4H9 => C3H6 + CH3', [1.000000e+31, -5.43, 42507.17]) # Reaction 803 reaction('P-C4H9 => P-C4H8 + H', [8.610000e+17, -1.4, 38910.13]) # Reaction 804 reaction('T-C4H9 => C3H6 + CH3', [1.340000e+71, -17.29, 62915.87]) # Reaction 805 reaction('T-C4H9 => H + I-C4H8', [7.840000e+45, -9.64, 54115.68]) # C4H7 reactions # Reaction 806 reaction('C4H7 => C4H6 + H', [1.200000e+14, 0.0, 49299.71]) # Reaction 807 reaction('C4H7 => C2H4 + C2H3', [1.000000e+11, 0.0, 37000.48]) # Reaction 808 reaction('C2H4 + C2H3 <=> C4H6 + H', [2.150000e+12, 0.46, 14973.71]) # Reaction 809 reaction('C4H7 + H => C4H6 + H2', [3.160000e+13, 0.0, 0.0]) # Reaction 810 reaction('C4H7 + O2 => C4H6 + HO2', [1.000000e+09, 0.0, 0.0]) # Reaction 811 reaction('C4H7 + CH3 => C4H6 + CH4', [8.000000e+12, 0.0, 0.0]) # Reaction 812 reaction('C4H7 + C2H5 => C4H6 + C2H6', [3.980000e+12, 0.0, 0.0]) # Reaction 813 reaction('C4H7 + A-C3H5 => C4H6 + C3H6', [6.310000e+12, 0.0, 0.0]) # Reaction 814 reaction('C4H7 + HO2 => A-C3H5 + CH2O + OH', [7.000000e+12, 0.0, -999.04]) # Reaction 815 reaction('C4H7 + CH3O2 => A-C3H5 + CH2O + CH3O', [7.000000e+12, 0.0, -999.04]) # C4H8 reactions # Reaction 816 reaction('P-C4H8 => A-C3H5 + CH3', [5.000000e+15, 0.0, 70999.04]) # Reaction 817 reaction('P-C4H8 + H => C4H7 + H2', [5.000000e+13, 0.0, 3900.57]) # Reaction 818 reaction('P-C4H8 + OH => C4H7 + H2O', [2.250000e+13, 0.0, 2217.97]) # Reaction 819 reaction('I-C4H8 + H => T-C4H9', [2.140000e+41, -8.43, 14469.41]) # Reaction 820 reaction('T-C4H9 + HO2 => T-C4H9O + OH', [7.000000e+12, 0.0, -999.04]) # Reaction 821 reaction('T-C4H9 + CH3O2 => T-C4H9O + CH3O', [7.000000e+12, 0.0, -999.04]) # Reaction 822 reaction('T-C4H9O => I-C3H7 + HCO + H', [1.780000e+39, -7.3, 37296.85]) # Reaction 823 reaction('T-C4H9O => CH2O + I-C3H7', [7.250000e+39, -7.59, 33467.97]) # Reaction 824 reaction('T-C4H9O => CH3COCH3 + CH3', [3.090000e+13, 0.03, 14070.27]) # Reaction 825 reaction('I-C4H8 => T-C3H5 + CH3', [1.920000e+66, -14.22, 128099.9]) # Reaction 826 reaction('I-C4H8 <=> I-C4H7 + H', [3.070000e+55, -11.49, 114299.71]) # Reaction 827 reaction('I-C4H8 + H => C3H6 + CH3', [5.680000e+33, -5.72, 20000.0]) # Reaction 828 reaction('I-C4H8 + H <=> I-C4H7 + H2', [3.400000e+05, 2.5, 2492.83]) # Reaction 829 reaction('I-C4H8 + O => I-C4H7 + OH', [1.210000e+11, 0.7, 7633.84]) # Reaction 830 reaction('I-C4H8 + OH => I-C4H7 + H2O', [5.200000e+06, 2.0, -298.76]) # Reaction 831 reaction('I-C4H8 + CH3 => I-C4H7 + CH4', [4.420000e+00, 3.5, 5674.0]) # Reaction 832 reaction('I-C4H8 + HO2 => I-C4H7 + H2O2', [1.930000e+04, 2.6, 13910.13]) # Reaction 833 reaction('I-C4H8 + CH3O2 => I-C4H7 + CH3O + OH', [1.930000e+04, 2.6, 13910.13]) # Reaction 834 reaction('I-C4H8 + O => I-C3H7 + HCO', [1.580000e+07, 1.76, -1216.54]) # Reaction 835 reaction('I-C4H8 + O => CH2CO + 2 CH3', [3.330000e+07, 1.76, 76.48]) # I-C4H7 reactions # Reaction 836 reaction('I-C4H7 => A-C3H4 + CH3', [1.230000e+47, -9.74, 74259.08]) # Reaction 837 reaction('I-C4H7 + O => I-C3H5CHO + H', [6.030000e+13, 0.0, 0.0]) # Reaction 838 reaction('I-C4H7 + O2 => I-C3H5CHO + OH', [2.470000e+13, -0.45, 23021.03]) # Reaction 839 reaction('I-C4H7 + O2 => CH2CO + CH2O + CH3', [7.140000e+15, -1.21, 21049.24]) # Reaction 840 reaction('I-C4H7 + O2 => A-C3H4 + CH2O + OH', [7.290000e+29, -5.71, 21450.76]) # Reaction 841 reaction('I-C4H7 + HO2 => I-C4H7O + OH', [7.000000e+12, 0.0, -999.04]) # Reaction 842 reaction('I-C4H7 + CH3O2 => I-C4H7O + CH3O', [7.000000e+12, 0.0, -999.04]) # Reaction 843 reaction('I-C4H7O => T-C3H5 + CH2O', [1.010000e+18, -1.45, 30841.3]) # Reaction 844 reaction('I-C4H7O => I-C3H5CHO + H', [5.000000e+13, 0.0, 29098.95]) # Reaction 845 reaction('I-C4H7O + O2 => I-C3H5CHO + HO2', [3.000000e+10, 0.0, 1649.14]) # C3H5CHO reactions # Reaction 846 reaction('I-C3H5CHO + H => T-C3H5 + CO + H2', [2.600000e+12, 0.0, 2600.38]) # Reaction 847 reaction('I-C3H5CHO + O => T-C3H5 + CO + OH', [7.180000e+12, 0.0, 1388.62]) # Reaction 848 reaction('I-C3H5CHO + OH => T-C3H5 + CO + H2O', [2.690000e+10, 0.76, -339.39]) # Reaction 849 reaction('I-C3H5CHO + HO2 => T-C3H5 + CO + H2O2', [1.000000e+12, 0.0, 11919.22]) # Reaction 850 reaction('I-C3H5CHO + CH3 => T-C3H5 + CO + CH4', [3.980000e+12, 0.0, 8699.81]) # CH3COCH3 reactions # Reaction 851 reaction('CH3COCH3 => 2 CH3 + CO', [1.220000e+23, -1.99, 83950.76]) # Reaction 852 reaction('CH3COCH3 + H => CH2CO + CH3 + H2', [5.630000e+07, 2.0, 7700.76]) # Reaction 853 reaction('CH3COCH3 + O => CH2CO + CH3 + OH', [1.130000e+14, 0.0, 7848.95]) # Reaction 854 reaction('CH3COCH3 + OH => CH2CO + CH3 + H2O', [1.050000e+10, 0.97, 1587.0]) # Reaction 855 reaction('CH3COCH3 + HO2 => CH2CO + CH3 + H2O2', [1.700000e+13, 0.0, 20461.28]) # Reaction 856 reaction('CH3COCH3 + CH3 => CH2CO + CH3 + CH4', [3.960000e+11, 0.0, 9784.89]) # NOx-HC reactions # Taken from Le Cong T., PhD Thesis, Universit d'Orlans (Dagaut's group) # Reaction 857 reaction('NO + HCO <=> HNO + CO', [7.200000e+12, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 858 reaction('NO2 + HCO <=> CO + NO + OH', [9.450000e+12, 0.0, -430.0]) # 88TIMONEN;B.R./98RIM/HERSHBERGER # Reaction 859 reaction('NO2 + CO <=> NO + CO2', [2.190000e+13, 0.0, 29200.0]) # (77FRE/PAL ) # Reaction 860 reaction('NO2 + CH <=> NO + HCO', [1.000000e+14, 0.0, 0.0]) # BENDTSEN # Reaction 861 reaction('N2O + CO <=> N2 + CO2', [2.700000e+11, 0.0, 20237.0]) # (GLARBORG94 ) # Reaction 862 reaction('CH + N2 <=> HCN + N', [4.800000e+11, 0.0, 13600.0]) # (MB89x1.6) # Reaction 863 reaction('CH + NO <=> HCN + O', [4.800000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 864 reaction('CH + NO <=> HCO + N', [3.400000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 865 reaction('CH + NO <=> NCO + H', [1.900000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 866 reaction('S-CH2 + NO <=> T-CH2 + NO', [1.000000e+14, 0.0, 0.0]) # BENDTSEN # Reaction 867 reaction('S-CH2 + NO <=> HCN + OH', [2.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 868 reaction('T-CH2 + NO <=> HCNO + H', [1.300000e+12, 0.0, -378.0]) # PG98 # Reaction 869 reaction('T-CH2 + NO <=> HCN + OH', [2.200000e+12, 0.0, -378.0]) # PG98 # Reaction 870 reaction('CH3 + NO <=> HCN + H2O', [2.410000e+12, 0.0, 15700.0]) # HENNIG 1994 (BER. BUNSENGES. PHYS. CHEM. 98/749-753) # Reaction 871 reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21660.0]) # HOFFMANN 1990 (BER. BUNSENGES. PHYS. CHEM. 94/1407) # Reaction 872 reaction('C2H3 + NO <=> C2H2 + HNO', [1.000000e+12, 0.0, 1000.0]) # BENDTSEN # Reaction 873 reaction('C2H + NO <=> CN + HCO', [2.100000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 874 reaction('HCCO + NO <=> HCNO + CO', [4.893000e+12, 0.059, -584.0]) # k CARL VEREEkEN> # Reaction 875 reaction('HCCO + NO <=> HCN + CO2', [1.639000e+13, -0.267, -707.0]) # k CARL VEREEkEN> # Reaction 876 reaction('HCNO + H <=> HCN + OH', [5.700000e+12, 0.0, 0.0]) # fRk # Reaction 877 reaction('HCNO + O <=> NO + HCO', [7.000000e+13, 0.0, 0.0]) # 98 MILLER DURANT GLARBORG SIC27 # Reaction 878 reaction('HCNO + OH <=> NO + CH2O', [2.000000e+13, 0.0, 0.0]) # 98 MILLER DURANT GLARBORG SIC27 # Reaction 879 reaction('HOCN + OH <=> NCO + H2O', [6.400000e+05, 2.0, 2560.0]) # (GLARBORG94 ) # Reaction 880 reaction('HOCN + O <=> NCO + OH', [1.500000e+04, 2.64, 4000.0]) # (GLARBORG94 ) # Reaction 881 reaction('HOCN + H <=> HNCO + H', [2.000000e+07, 2.0, 2000.0]) # (GLARBORG94 ) # Reaction 882 reaction('HOCN + H <=> NCO + H2', [2.000000e+07, 2.0, 2000.0]) # (GLARBORG94 ) # Reaction 883 three_body_reaction('HNCO + M <=> NH + CO + M', [1.100000e+16, 0.0, 86000.0]) # Mb91 # Reaction 884 reaction('HNCO + HO2 <=> NCO + H2O2', [3.000000e+11, 0.0, 29000.0]) # (GLARBORG94 ) # Reaction 885 reaction('HNCO + O2 <=> HNO + CO2', [1.000000e+12, 0.0, 35000.0]) # (GLARBORG94 ) # Reaction 886 reaction('HNCO + CN <=> NCO + HCN', [2.500000e+12, 0.0, 0.0]) # PG94 /6 # Reaction 887 reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11430.0]) # (GLARBORG94 ) # Reaction 888 reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44012.0]) # (GLARBORG94 ) # Reaction 889 reaction('HNCO + OH <=> NCO + H2O', [4.200000e+05, 2.0, 2560.0]) # PG94/1.5 # Reaction 890 reaction('HCN + OH <=> CN + H2O', [3.200000e+06, 1.83, 10300.0]) # PG94< # Reaction 891 reaction('HCN + OH <=> HOCN + H', [5.850000e+04, 2.4, 12500.0]) # PG94 # Reaction 892 reaction('HCN + OH <=> HNCO + H', [4.000000e-03, 4.0, 1000.0]) # PG94*2 # Reaction 893 reaction('HCN + O <=> NCO + H', [1.380000e+04, 2.64, 4980.0]) # PG94 # Reaction 894 reaction('HCN + O <=> CN + OH', [2.700000e+09, 1.58, 29200.0]) # PG94 # Reaction 895 reaction('CN + OH <=> HNCO', [6.000000e+12, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 896 reaction('CN + OH <=> NCO + H', [6.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 897 reaction('CN + NO <=> NCO + N', [9.635000e+13, 0.0, 42100.0]) # (JPCRD 92 ) # Reaction 898 reaction('CN + NO <=> CO + N2', [9.635000e+13, 0.0, 42100.0]) # (JPCRD 92 ) # Reaction 899 reaction('CN + HNO <=> HCN + NO', [1.800000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 900 reaction('CN + HONO <=> HCN + NO2', [1.205000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 901 reaction('CN + H2 <=> HCN + H', [3.000000e+05, 2.45, 2237.0]) # PG94 # Reaction 902 reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 903 reaction('CN + O2 <=> NCO + O', [7.500000e+12, 0.0, -389.0]) # PG94 # Reaction 904 reaction('CN + HCN <=> C2N2 + H', [1.500000e+07, 1.71, 1530.0]) # 92TSA/HER JPC 21,753 # Reaction 905 reaction('CN + NO2 <=> NCO + NO', [5.300000e+15, -0.75, 344.0]) # BENDTSEN # Reaction 906 reaction('CN + NO2 <=> CO + N2O', [4.900000e+14, -0.75, 344.0]) # BENDTSEN # Reaction 907 reaction('CN + NO2 <=> N2 + CO2', [3.700000e+14, -0.75, 344.0]) # BENDTSEN # Reaction 908 reaction('CN + N2O <=> NCO + N2', [1.000000e+13, 0.0, 0.0]) # MB89/ N.I.PG94 # Reaction 909 reaction('CN + N2O <=> NCN + NO', [3.800000e+03, 2.6, 3700.0]) # (GLARBORG94 ) # Reaction 910 reaction('CN + CO2 <=> NCO + CO', [3.700000e+06, 2.16, 26900.0]) # (GLARBORG94 ) # Reaction 911 reaction('CN + CH2O <=> HCN + HCO', [4.215000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 912 reaction('C2N2 + O <=> NCO + CN', [4.570000e+12, 0.0, 8880.0]) # (MB89 ) # Reaction 913 reaction('C2N2 + OH <=> HOCN + CN', [1.860000e+11, 0.0, 2900.0]) # (MB89 ) # Reaction 914 reaction('NCO + CH2O <=> HNCO + HCO', [6.020000e+12, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 915 reaction('NCO + HCO <=> HNCO + CO', [3.620000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 916 reaction('NCO + NO <=> N2O + CO', [5.230000e+17, -1.73, 763.0]) # +N2+O+CO;/1.5 # Reaction 917 reaction('NCO + NO <=> CO2 + N2', [4.110000e+17, -1.73, 763.0]) # /1.5 # Reaction 918 reaction('NCO + NO2 <=> CO + NO + NO', [1.390000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 919 reaction('NCO + NO2 <=> CO2 + N2O', [5.400000e+12, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 920 reaction('NCO + HNO <=> HNCO + NO', [1.800000e+13, 0.0, 0.0]) # (JPCRD 92) # Reaction 921 reaction('NCO + HONO <=> HNCO + NO2', [3.600000e+12, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 922 reaction('NCO + N2O <=> N2 + NO + CO', [9.000000e+13, 0.0, 27800.0]) # (JPCRD 92 ) # Reaction 923 reaction('NCO + NCO <=> N2 + CO + CO', [1.800000e+13, 0.0, 0.0]) # (JPCRD 92 ) # Reaction 924 reaction('NCO + O <=> NO + CO', [2.000000e+13, 0.0, 0.0]) # PG94/2 # Reaction 925 reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 926 reaction('NCO + OH <=> HCO + NO', [5.000000e+12, 0.0, 15000.0]) # (GLARBORG94 ) # Reaction 927 three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+16, -0.5, 48000.0], efficiencies='H2O:16.25 CO:1.875 C2H6:16.25 CH4:16.25 CO2:3.75') # (MB89 ) # Reaction 928 reaction('NCO + H2 <=> HNCO + H', [7.600000e+02, 3.0, 4000.0]) # (GLARBORG94 ) # Reaction 929 reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) # PG94 # Reaction 930 reaction('NCO + CN <=> NCN + CO', [1.800000e+13, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 931 reaction('NCN + H <=> HCN + N', [1.000000e+14, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 932 reaction('NCN + O <=> CN + NO', [1.000000e+14, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 933 reaction('NCN + OH <=> HCN + NO', [5.000000e+13, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 934 reaction('NCN + O2 <=> NO + NCO', [1.000000e+13, 0.0, 0.0]) # (GLARBORG94 ) # Reaction 935 reaction('T-CH2 + N <=> HCN + H', [5.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 936 reaction('CO2 + N <=> CO + NO', [1.900000e+11, 0.0, 3400.0]) # (MB89 ) # Reaction 937 reaction('CH3 + N <=> H2CN + H', [3.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 938 reaction('C2H3 + N <=> HCN + T-CH2', [2.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 939 reaction('H2CN + N <=> N2 + T-CH2', [2.000000e+13, 0.0, 0.0]) # (MB89 ) # Reaction 940 three_body_reaction('H2CN + M <=> HCN + H + M', [3.000000e+14, 0.0, 22000.0], efficiencies='H2O:16.25 CO:1.875 C2H6:16.25 CH4:16.25 CO2:3.75') # (MB89 ) # Reaction 941 reaction('HCO + HNO <=> CH2O + NO', [6.000000e+11, 0.0, 2000.0]) # 91TSA/HER # Reaction 942 reaction('NCO + CH4 <=> HNCO + CH3', [1.000000e+13, 0.0, 8126.0]) # 94 SCHUCK/VOLPP/WOLFRUM C+F 99,491 # Reaction 943 reaction('NCO + C2H6 <=> HNCO + C2H5', [1.454000e-09, 6.89, 2916.0]) # 94 SCHUCK/VOLPP/WOLFRUM C+F 99,491 # Reaction 944 reaction('CH3O + HNO <=> CH3OH + NO', [3.160000e+13, 0.0, 0.0]) # 88HE/SAN # Reaction 945 reaction('CH2CHO + NO2 <=> CH2O + HCO + NO', [8.900000e+12, 0.0, -159.0]) # 91 BAR/SAN # Reaction 946 falloff_reaction('CH3 + NO (+ M) <=> CH3NO (+ M)', kf=[2.200000e+11, 0.6, 0.0], kf0=[2.060000e+27, -3.5, 0.0]) # R83 # Reaction 947 falloff_reaction('CH3NO2 (+ M) <=> CH3 + NO2 (+ M)', kf=[1.800000e+16, 0.0, 58500.0], kf0=[1.300000e+17, 0.0, 42000.0], falloff=Troe(A=0.183, T3=1e-30, T1=1e+30)) # R466 BENDTSEN # Reaction 948 reaction('CH3 + NO2 <=> CH3O + NO', [1.510000e+13, -0.05, 0.0]) # R85 81YAM/SLA # Reaction 949 reaction('CH3O + NO2 <=> CH2O + HONO', [6.020000e+12, 0.0, 2285.0]) # R95 # Reaction 950 falloff_reaction('CH3O + NO2 (+ M) <=> CH3ONO2 (+ M)', kf=[1.200000e+13, 0.0, 0.0], kf0=[1.400000e+30, -4.5, 0.0]) # R96 # Reaction 951 reaction('CH3O + NO <=> CH2O + HNO', [1.300000e+14, -0.7, 0.0]) # 92ATK/BAU # Reaction 952 reaction('CH3O2 + NO <=> CH3O + NO2', [1.690000e+12, 0.0, -570.0]) # 99 VILLALTA # Reaction 953 reaction('CH3NO2 + O <=> H2CNO2 + OH', [1.510000e+13, 0.0, 5350.0]) # 123 SALTER77 # Reaction 954 reaction('CH3NO2 + OH <=> H2CNO2 + H2O', [1.490000e+13, 0.0, 5740.0]) # 124 TRICOT 81 # Reaction 955 reaction('CH3NO2 + OH <=> CH3OH + NO2', [2.000000e+10, 0.0, -1000.0]) # BENDTSEN # Reaction 956 reaction('CH3NO2 + O2 <=> H2CNO2 + HO2', [2.000000e+13, 0.0, 57000.0]) # BENDTSEN # Reaction 957 reaction('CH3NO2 + T-CH2 <=> CH3 + H2CNO2', [6.500000e+12, 0.0, 7900.0]) # BENDTSEN # Reaction 958 reaction('CH3NO2 + H <=> H2CNO2 + H2', [7.500000e+12, 0.0, 10000.0]) # 125 # Reaction 959 reaction('CH3NO2 + H <=> HONO + CH3', [3.270000e+12, 0.0, 3730.0]) # 126 # Reaction 960 reaction('CH3NO2 + H <=> CH3NO + OH', [1.400000e+12, 0.0, 3730.0]) # 127 # Reaction 961 reaction('CH3NO2 + CH3 <=> H2CNO2 + CH4', [7.080000e+11, 0.0, 11140.0]) # 128 # Reaction 962 reaction('CH3NO2 + CH3O <=> H2CNO2 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # ALZUETA99/BALDWIN # Reaction 963 reaction('CH3NO2 + C2H5 <=> H2CNO2 + C2H6', [3.000000e+11, 0.0, 11700.0]) # /BALDWIN # Reaction 964 reaction('CH3NO2 + HO2 <=> H2CNO2 + H2O2', [1.500000e+11, 0.0, 15000.0]) # /BALDWIN # Reaction 965 reaction('H2CNO2 <=> CH2O + NO', [1.000000e+13, 0.0, 36000.0]) # 129 # Reaction 966 reaction('H2CNO2 + HONO <=> CH3NO2 + NO2', [1.000000e+12, 0.0, 0.0]) # 130 # Reaction 967 reaction('H2CNO2 + H <=> CH3 + NO2', [5.000000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 968 reaction('H2CNO2 + O <=> CH2O + NO2', [5.000000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 969 reaction('H2CNO2 + OH <=> CH2OH + NO2', [1.000000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 970 reaction('H2CNO2 + OH <=> CH2O + HONO', [1.000000e+13, 0.0, 0.0]) # BENDTSEN # Reaction 971 falloff_reaction('CH3O + NO (+ M) <=> CH3ONO (+ M)', kf=[1.210000e+13, 0.0, -332.0], kf0=[2.700000e+27, -3.5, 0.0]) # 231 # Reaction 972 reaction('CH3NO2 <=> CH3ONO', [2.900000e+14, 0.0, 67000.0]) # 232 # Reaction 973 reaction('C2H5 + NO2 <=> C2H5O + NO', [1.000000e+13, 0.0, 0.0]) # 84BAU/CAM2/2 # Reaction 974 reaction('C2H5O2 + NO <=> C2H5O + NO2', [3.000000e+12, 0.0, -358.0]) # CH3O2> # Reaction 975 reaction('CH3 + HONO <=> CH4 + NO2', [8.100000e+05, 1.87, 5504.0]) # DEAN97 # Reaction 976 reaction('C2H5 + HONO <=> C2H6 + NO2', [8.100000e+05, 1.87, 5504.0]) # =CH3/DEAN97 # Reaction 977 reaction('C2H3 + HONO <=> C2H4 + NO2', [8.100000e+05, 1.87, 5504.0]) # =CH3/DEAN97 # Reaction 978 reaction('CH3O + HONO <=> CH3OH + NO2', [8.100000e+05, 1.87, 5504.0]) # =CH3/DEAN97 # Reaction 979 reaction('CH3OH + NO2 <=> CH2OH + HONO', [2.000000e+11, 0.0, 22650.0]) # (KODA 86) # Reaction 980 reaction('CH2OH + NO <=> CH2O + HNO', [3.900000e+14, -0.7, 0.0]) # (ATKINSON 97 CH3O*3) # Reaction 981 reaction('CH2OH + NO2 <=> CH2O + HONO', [1.860000e+13, 0.0, 2285.0]) # (CH3O*3) # Reaction 982 reaction('CH2O + NO2 <=> HCO + HONO', [1.470000e+10, 0.0, 12850.0]) # (LIN 90 /2) # Reaction 983 reaction('HCO + NO2 <=> H + CO2 + NO', [2.517000e+16, -0.75, 1930.0]) # 90LIN/WANG/LIN/MELIUS *3 # C2H5I reactions # Reaction 984 reaction('C2H5I => C2H5 + I', [2.190000e+10, 0.0, 33272.0]) # Kumaran et al. PCI, 1996, vol 26, p 605-611 # Reaction 985 reaction('C2H5I => C2H4 + HI', [3.290000e+09, 0.0, 33272.0]) # Kumaran et al. PCI, 1996, vol 26, p 605-611 # Reaction 986 reaction('C2H5I + H => C2H5 + HI', [4.220000e+15, 0.0, 7833.0]) # Bentz et al. Z. Phys. Chem., 2011, vol 225, 1117-1128, Experimental, T=950-1200K # Reaction 987 reaction('C2H6 + I <=> C2H5 + HI', [1.330000e+14, 0.0, 26430.0]) # Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 1967, vol 63, T=503-618 K # Reaction 988 reaction('C2H3 + I <=> C2H3I', [4.400000e+12, 0.0, 1000.0]) # Lifshitz et al. J. Phys. Chem. A, 2008, vol 112, p 925-933, T=950-1200 K # Reaction 989 reaction('CH4 + I <=> CH3 + HI', [1.480000e+14, 0.0, 32988.0]) # Pardini et al. J. Chem. Kinet., 1983, vol 15, T=830-1150 K # Reaction 990 reaction('H2 + I => HI + H', [1.700000e+14, 0.0, 33674.0]) # Baulch et al. J Phys Chem Ref Data 10 (Suppl 1), 1981. # Reaction 991 reaction('H + HI => H2 + I', [4.740000e+13, 0.0, 657.0]) # Kumaran et al. PCI, 1996, vol 26, p 605-611 # Reaction 992 reaction('I + HI => H + I2', [8.000000e+14, 0.0, 37194.0]) # Baulch et al. J Phys Chem Ref Data 10 (Suppl 1), 1981. # Reaction 993 three_body_reaction('I + I + M <=> I2 + M', [2.000000e+14, 0.0, 1143.0]) # Baulch et al. J Phys Chem Ref Data 10 (Suppl 1), 1981. # Reaction 994 three_body_reaction('H + I + M <=> HI + M', [2.000000e+21, -1.87, 0.0]) # Lifshitz et al. J. Phys. Chem. A, 2008, vol 112, p 925-933, T=950-1200 K