From a5ee013da0d5993349942047c318023005dcb194 Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Tue, 6 Nov 2018 21:16:01 +0900 Subject: [PATCH] GRI30-Speelman for eReactingFoam-2.4.x --- GRI30-Speelman/grimech30.cti | 2042 +++++++++++ GRI30-Speelman/grimech30.dat | 452 +++ GRI30-Speelman/grimech30.foam | 5729 +++++++++++++++++++++++++++++++ GRI30-Speelman/thermo30.dat | 230 ++ GRI30-Speelman/thermo30.foam | 1232 +++++++ GRI30-Speelman/transport.dat | 113 + GRI30-Speelman/transport30.foam | 1281 +++++++ 7 files changed, 11079 insertions(+) create mode 100644 GRI30-Speelman/grimech30.cti create mode 100644 GRI30-Speelman/grimech30.dat create mode 100644 GRI30-Speelman/grimech30.foam create mode 100644 GRI30-Speelman/thermo30.dat create mode 100644 GRI30-Speelman/thermo30.foam create mode 100644 GRI30-Speelman/transport.dat create mode 100644 GRI30-Speelman/transport30.foam diff --git a/GRI30-Speelman/grimech30.cti b/GRI30-Speelman/grimech30.cti new file mode 100644 index 0000000..b406526 --- /dev/null +++ b/GRI30-Speelman/grimech30.cti @@ -0,0 +1,2042 @@ +""" + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="O H C N Ar E", + species="""H2 H O O2 OH H2O HO2 + H2O2 C CH CH2 CH2(S) CH3 CH4 + CO CO2 HCO CH2O CH2OH CH3O CH3OH + C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO + CH2CO HCCOH N NH NH2 NH3 NNH + NO NO2 N2O HNO CN HCN H2CN + HCNN HCNO HOCN HNCO NCO N2 AR + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name=u'H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 3500.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note=u'TPIS78') + +species(name=u'H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 3500.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note=u'L7/88') + +species(name=u'O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 3500.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note=u'L1/90') + +species(name=u'O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 3500.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note=u'TPIS89') + +species(name=u'OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06, + -3.88113333E-09, 1.36411470E-12, 3.61508056E+03, + -1.03925458E-01]), + NASA([1000.00, 3500.00], + [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, + -8.79461556E-11, 1.17412376E-14, 3.85865700E+03, + 4.47669610E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS78') + +species(name=u'H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 3500.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'L8/89') + +species(name=u'HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 3500.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note=u'L5/89') + +species(name=u'H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 3500.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note=u'L7/88') + +species(name=u'C', + atoms='C:1', + thermo=(NASA([200.00, 1000.00], + [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, + -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, + 4.53130848E+00]), + NASA([1000.00, 3500.00], + [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, + 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, + 4.80150373E+00])), + transport=gas_transport(geom='atom', + diam=3.298, + well_depth=71.4), + note=u'L11/88') + +species(name=u'CH', + atoms='H:1 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 3500.00], + [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, + -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, + 5.48497999E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'TPIS79') + +species(name=u'CH2', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, + -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, + 1.56253185E+00]), + NASA([1000.00, 3500.00], + [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, + 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, + 6.17119324E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH2(S)', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, + -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, + -7.69118967E-01]), + NASA([1000.00, 3500.00], + [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, + 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, + 8.62650169E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH3', + atoms='H:3 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, + -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, + 1.60456433E+00]), + NASA([1000.00, 3500.00], + [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, + 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, + 8.48007179E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'L11/89') + +species(name=u'CH4', + atoms='H:4 C:1', + thermo=(NASA([200.00, 1000.00], + [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, + -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, + -4.64130376E+00]), + NASA([1000.00, 3500.00], + [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, + 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, + 1.84373180E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note=u'L8/88') + +species(name=u'CO', + atoms='C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, + 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, + 3.50840928E+00]), + NASA([1000.00, 3500.00], + [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, + 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, + 7.81868772E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note=u'TPIS79') + +species(name=u'CO2', + atoms='C:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, + 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, + 9.90105222E+00]), + NASA([1000.00, 3500.00], + [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, + 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, + 2.27163806E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'L7/88') + +species(name=u'HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, + -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, + 3.39437243E+00]), + NASA([1000.00, 3500.00], + [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, + 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, + 9.79834492E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note=u'L12/89') + +species(name=u'CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, + -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, + 6.02812900E-01]), + NASA([1000.00, 3500.00], + [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, + 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, + 1.36563230E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'CH2OH', + atoms='H:3 C:1 O:1', + 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])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'GUNL93') + +species(name=u'CH3O', + atoms='H:3 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06, + -7.37763600E-09, 2.07561000E-12, 9.78601100E+02, + 1.31521770E+01]), + NASA([1000.00, 3000.00], + [ 3.77079900E+00, 7.87149700E-03, -2.65638400E-06, + 3.94443100E-10, -2.11261600E-14, 1.27832520E+02, + 2.92957500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'121686') + +species(name=u'CH3OH', + atoms='H:4 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, + -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, + -1.50409823E+00]), + NASA([1000.00, 3500.00], + [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, + 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, + 1.45023623E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0), + note=u'L8/88') + +species(name=u'C2H', + atoms='H:1 C:2', + thermo=(NASA([200.00, 1000.00], + [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, + 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, + 6.22296438E+00]), + NASA([1000.00, 3500.00], + [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, + 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, + 6.63589475E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H2', + atoms='H:2 C:2', + thermo=(NASA([200.00, 1000.00], + [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, + 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, + 1.39397051E+01]), + NASA([1000.00, 3500.00], + [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, + 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, + -1.23028121E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H3', + atoms='H:3 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, + -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, + 8.51054025E+00]), + NASA([1000.00, 3500.00], + [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, + 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, + 7.78732378E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.0, + rot_relax=1.0), + note=u'L2/92') + +species(name=u'C2H4', + atoms='H:4 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, + -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, + 4.09733096E+00]), + NASA([1000.00, 3500.00], + [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, + 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, + 1.03053693E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.971, + well_depth=280.8, + rot_relax=1.5), + note=u'L1/91') + +species(name=u'C2H5', + atoms='H:5 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, + -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, + 4.70720924E+00]), + NASA([1000.00, 3500.00], + [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, + 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, + 1.34624343E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L12/92') + +species(name=u'C2H6', + atoms='H:6 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, + -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, + 2.66682316E+00]), + NASA([1000.00, 3500.00], + [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, + 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, + 1.51156107E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L8/88') + +species(name=u'HCCO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, + 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, + 1.24904170E+01]), + NASA([1000.00, 4000.00], + [ 5.62820580E+00, 4.08534010E-03, -1.59345470E-06, + 2.86260520E-10, -1.94078320E-14, 1.93272150E+04, + -3.93025950E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.5, + well_depth=150.0, + rot_relax=1.0), + note=u'SRIC91') + +species(name=u'CH2CO', + atoms='H:2 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, + 9.34397568E-09, -2.01457615E-12, -7.04291804E+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])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'L5/90') + +species(name=u'HCCOH', + atoms='H:2 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05, + 4.31371310E-08, -1.40145940E-11, 8.03161430E+03, + 1.38743190E+01]), + NASA([1000.00, 5000.00], + [ 5.92382910E+00, 6.79236000E-03, -2.56585640E-06, + 4.49878410E-10, -2.99401010E-14, 7.26462600E+03, + -7.60177420E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'SRI91') + +species(name=u'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, 5.61046370E+04, + 4.19390870E+00]), + NASA([1000.00, 6000.00], + [ 2.41594290E+00, 1.74890650E-04, -1.19023690E-07, + 3.02262450E-11, -2.03609820E-15, 5.61337730E+04, + 4.64960960E+00])), + transport=gas_transport(geom='atom', + diam=3.298, + well_depth=71.4), + note=u'L6/88') + +species(name=u'NH', + atoms='H:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 3.49290850E+00, 3.11791980E-04, -1.48904840E-06, + 2.48164420E-09, -1.03569670E-12, 4.18806290E+04, + 1.84832780E+00]), + NASA([1000.00, 6000.00], + [ 2.78369280E+00, 1.32984300E-03, -4.24780470E-07, + 7.83485010E-11, -5.50444700E-15, 4.21208480E+04, + 5.74077990E+00])), + transport=gas_transport(geom='linear', + diam=2.65, + well_depth=80.0, + rot_relax=4.0), + note=u'And94') + +species(name=u'NH2', + atoms='H:2 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.20400290E+00, -2.10613850E-03, 7.10683480E-06, + -5.61151970E-09, 1.64407170E-12, 2.18859100E+04, + -1.41842480E-01]), + NASA([1000.00, 6000.00], + [ 2.83474210E+00, 3.20730820E-03, -9.33908040E-07, + 1.37029530E-10, -7.92061440E-15, 2.21719570E+04, + 6.52041630E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.65, + well_depth=80.0, + polar=2.26, + rot_relax=4.0), + note=u'And89') + +species(name=u'NH3', + atoms='H:3 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.28602740E+00, -4.66052300E-03, 2.17185130E-05, + -2.28088870E-08, 8.26380460E-12, -6.74172850E+03, + -6.25372770E-01]), + NASA([1000.00, 6000.00], + [ 2.63445210E+00, 5.66625600E-03, -1.72786760E-06, + 2.38671610E-10, -1.25787860E-14, -6.54469580E+03, + 6.56629280E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.92, + well_depth=481.0, + dipole=1.47, + rot_relax=10.0), + note=u'J6/77') + +species(name=u'NNH', + atoms='H:1 N:2', + thermo=(NASA([200.00, 1000.00], + [ 4.34469270E+00, -4.84970720E-03, 2.00594590E-05, + -2.17264640E-08, 7.94695390E-12, 2.87919730E+04, + 2.97794100E+00]), + NASA([1000.00, 6000.00], + [ 3.76675440E+00, 2.89150820E-03, -1.04166200E-06, + 1.68425940E-10, -1.00918960E-14, 2.86506970E+04, + 4.47050670E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.798, + well_depth=71.4, + rot_relax=1.0), + note=u'T07/93') + +species(name=u'NO', + atoms='O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.21847630E+00, -4.63897600E-03, 1.10410220E-05, + -9.33613540E-09, 2.80357700E-12, 9.84462300E+03, + 2.28084640E+00]), + NASA([1000.00, 6000.00], + [ 3.26060560E+00, 1.19110430E-03, -4.29170480E-07, + 6.94576690E-11, -4.03360990E-15, 9.92097460E+03, + 6.36930270E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note=u'RUS78') + +species(name=u'NO2', + atoms='O:2 N:1', + thermo=(NASA([200.00, 1000.00], + [ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05, + -2.04754260E-08, 7.83505640E-12, 2.89661790E+03, + 6.31199170E+00]), + NASA([1000.00, 6000.00], + [ 4.88475420E+00, 2.17239560E-03, -8.28069060E-07, + 1.57475100E-10, -1.05108950E-14, 2.31649830E+03, + -1.17416950E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.5, + well_depth=200.0, + rot_relax=1.0), + note=u'L7/88') + +species(name=u'N2O', + atoms='O:1 N:2', + thermo=(NASA([200.00, 1000.00], + [ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05, + 9.68198060E-09, -2.93071820E-12, 8.74177440E+03, + 1.07579920E+01]), + NASA([1000.00, 6000.00], + [ 4.82307290E+00, 2.62702510E-03, -9.58508740E-07, + 1.60007120E-10, -9.77523030E-15, 8.07340480E+03, + -2.20172070E+00])), + transport=gas_transport(geom='linear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'L7/88') + +species(name=u'HNO', + atoms='H:1 O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05, + -1.71370940E-08, 5.54545730E-12, 1.15482970E+04, + 1.74984170E+00]), + NASA([1000.00, 6000.00], + [ 2.97925090E+00, 3.49440590E-03, -7.85497780E-07, + 5.74795940E-11, -1.93359160E-16, 1.17505820E+04, + 8.60637280E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.492, + well_depth=116.7, + rot_relax=1.0), + note=u'And93') + +species(name=u'CN', + atoms='C:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 3.61293510E+00, -9.55513270E-04, 2.14429770E-06, + -3.15163230E-10, -4.64303560E-13, 5.17083400E+04, + 3.98049950E+00]), + NASA([1000.00, 6000.00], + [ 3.74598050E+00, 4.34507750E-05, 2.97059840E-07, + -6.86518060E-11, 4.41341730E-15, 5.15361880E+04, + 2.78676010E+00])), + transport=gas_transport(geom='linear', + diam=3.856, + well_depth=75.0, + rot_relax=1.0), + note=u'HBH92') + +species(name=u'HCN', + atoms='H:1 C:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 2.25898860E+00, 1.00511700E-02, -1.33517630E-05, + 1.00923490E-08, -3.00890280E-12, 1.47126330E+04, + 8.91644190E+00]), + NASA([1000.00, 6000.00], + [ 3.80223920E+00, 3.14642280E-03, -1.06321850E-06, + 1.66197570E-10, -9.79975700E-15, 1.44072920E+04, + 1.57546010E+00])), + transport=gas_transport(geom='linear', + diam=3.63, + well_depth=569.0, + rot_relax=1.0), + note=u'GRI/98') + +species(name=u'H2CN', + atoms='H:2 C:1 N:1', + thermo=(NASA([300.00, 1000.00], + [ 2.85166100E+00, 5.69523310E-03, 1.07114000E-06, + -1.62261200E-09, -2.35110810E-13, 2.86378200E+04, + 8.99275110E+00]), + NASA([1000.00, 4000.00], + [ 5.20970300E+00, 2.96929110E-03, -2.85558910E-07, + -1.63555000E-10, 3.04325890E-14, 2.76771090E+04, + -4.44447800E+00])), + transport=gas_transport(geom='linear', + diam=3.63, + well_depth=569.0, + rot_relax=1.0), + note=u'41687') + +species(name=u'HCNN', + atoms='H:1 C:1 N:2', + thermo=(NASA([300.00, 1000.00], + [ 2.52431940E+00, 1.59606190E-02, -1.88163540E-05, + 1.21255400E-08, -3.23573780E-12, 5.42619840E+04, + 1.16758700E+01]), + NASA([1000.00, 5000.00], + [ 5.89463620E+00, 3.98959590E-03, -1.59823800E-06, + 2.92493950E-10, -2.00946860E-14, 5.34529410E+04, + -5.10305020E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.5, + well_depth=150.0, + rot_relax=1.0), + note=u'SRI/94') + +species(name=u'HCNO', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1382.00], + [ 2.64727989E+00, 1.27505342E-02, -1.04794236E-05, + 4.41432836E-09, -7.57521466E-13, 1.92990252E+04, + 1.07332972E+01]), + NASA([1382.00, 5000.00], + [ 6.59860456E+00, 3.02778626E-03, -1.07704346E-06, + 1.71666528E-10, -1.01439391E-14, 1.79661339E+04, + -1.03306599E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'HOCN', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1368.00], + [ 3.78604952E+00, 6.88667922E-03, -3.21487864E-06, + 5.17195767E-10, 1.19360788E-14, -2.82698400E+03, + 5.63292162E+00]), + NASA([1368.00, 5000.00], + [ 5.89784885E+00, 3.16789393E-03, -1.11801064E-06, + 1.77243144E-10, -1.04339177E-14, -3.70653331E+03, + -6.18167825E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'HNCO', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1478.00], + [ 3.63096317E+00, 7.30282357E-03, -2.28050003E-06, + -6.61271298E-10, 3.62235752E-13, -1.55873636E+04, + 6.19457727E+00]), + NASA([1478.00, 5000.00], + [ 6.22395134E+00, 3.17864004E-03, -1.09378755E-06, + 1.70735163E-10, -9.95021955E-15, -1.66599344E+04, + -8.38224741E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'NCO', + atoms='C:1 O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 2.82693080E+00, 8.80516880E-03, -8.38661340E-06, + 4.80169640E-09, -1.33135950E-12, 1.46824770E+04, + 9.55046460E+00]), + NASA([1000.00, 6000.00], + [ 5.15218450E+00, 2.30517610E-03, -8.80331530E-07, + 1.47890980E-10, -9.09779960E-15, 1.40041230E+04, + -2.54426600E+00])), + transport=gas_transport(geom='linear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'EA93') + +species(name=u'N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, + 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, + 3.95037200E+00]), + NASA([1000.00, 5000.00], + [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, + 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, + 5.98052800E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note=u'121286') + +species(name=u'AR', + atoms='Ar:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.5), + note=u'120186') + +species(name=u'C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.05155180E+00, 2.59919800E-02, 2.38005400E-06, + -1.96095690E-08, 9.37324700E-12, 1.06318630E+04, + 2.11225590E+01]), + NASA([1000.00, 5000.00], + [ 7.70269870E+00, 1.60442030E-02, -5.28332200E-06, + 7.62985900E-10, -3.93922840E-14, 8.29843360E+03, + -1.54801800E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note=u'L9/84') + +species(name=u'C3H8', + atoms='H:8 C:3', + thermo=(NASA([300.00, 1000.00], + [ 9.33553810E-01, 2.64245790E-02, 6.10597270E-06, + -2.19774990E-08, 9.51492530E-12, -1.39585200E+04, + 1.92016910E+01]), + NASA([1000.00, 5000.00], + [ 7.53413680E+00, 1.88722390E-02, -6.27184910E-06, + 9.14756490E-10, -4.78380690E-14, -1.64675160E+04, + -1.78923490E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note=u'L4/85') + +species(name=u'CH2CHO', + atoms='H:3 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06, + -7.15858300E-09, 2.86738500E-12, 1.52147660E+03, + 9.55829000E+00]), + NASA([1000.00, 5000.00], + [ 5.97567000E+00, 8.13059100E-03, -2.74362400E-06, + 4.07030400E-10, -2.17601700E-14, 4.90321800E+02, + -5.04525100E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'SAND86') + +species(name=u'CH3CHO', + atoms='H:4 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 6000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'HCO+', + atoms='H:1 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, + 2.11893880E-10, -1.37041500E-14, 9.88840780E+04, + 2.07861357E+00]), + NASA([1000.00, 5000.00], + [ 2.47397360E+00, 8.67155900E-03, -1.00315000E-05, + 6.71705270E-09, -1.78726740E-12, 9.91466080E+04, + 8.17571187E+00])), + transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'H3O+', + atoms='H:3 E:-1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, + 2.73577439E-10, -1.54093985E-14, 7.09729113E+04, + 7.45850779E+00]), + NASA([1000.00, 6000.00], + [ 3.79295270E+00, -9.10854000E-04, 1.16363549E-05, + -1.21364887E-08, 4.26159663E-12, 7.07512401E+04, + 1.47156856E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'SAND86') + +species(name=u'E-', + atoms='E: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, + -1.17246902E+01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01])), + transport=gas_transport(geom='atom', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], + efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0') + +# Reaction 2 +three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 3 +reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) + +# Reaction 4 +reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 5 +reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) + +# Reaction 6 +reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0]) + +# Reaction 7 +reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0]) + +# Reaction 8 +reaction('O + CH2(S) <=> H2 + CO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 9 +reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 10 +reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) + +# Reaction 11 +reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) + +# Reaction 12 +falloff_reaction('O + CO (+ M) <=> CO2 (+ M)', + kf=[1.800000e+10, 0.0, 2385.0], + kf0=[6.020000e+14, 0.0, 3000.0], + efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0') + +# Reaction 13 +reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 15 +reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0]) + +# Reaction 16 +reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 17 +reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 18 +reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0]) + +# Reaction 19 +reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0]) + +# Reaction 20 +reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 21 +reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0]) + +# Reaction 22 +reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0]) + +# Reaction 23 +reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0]) + +# Reaction 24 +reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 25 +reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0]) + +# Reaction 26 +reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0]) + +# Reaction 27 +reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0]) + +# Reaction 28 +reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 29 +reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0]) + +# Reaction 30 +reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) + +# Reaction 31 +reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0]) + +# Reaction 32 +reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) + +# Reaction 33 +three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0') + +# Reaction 34 +reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) + +# Reaction 35 +reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) + +# Reaction 36 +reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0]) + +# Reaction 37 +reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) + +# Reaction 38 +reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) + +# Reaction 39 +three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], + efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0') + +# Reaction 40 +reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) + +# Reaction 41 +reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) + +# Reaction 42 +reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) + +# Reaction 43 +three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') + +# Reaction 44 +reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) + +# Reaction 45 +reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) + +# Reaction 46 +reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) + +# Reaction 47 +reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) + +# Reaction 48 +reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) + +# Reaction 49 +reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0]) + +# Reaction 50 +falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', + kf=[6.000000e+14, 0.0, 0.0], + kf0=[1.040000e+26, -2.76, 1600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) + +# Reaction 51 +reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 52 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.390000e+16, -0.534, 536.0], + kf0=[2.620000e+33, -4.76, 2440.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 53 +reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) + +# Reaction 54 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[2.470000e+24, -2.57, 425.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 55 +reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0]) + +# Reaction 56 +falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) + +# Reaction 57 +falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)', + kf=[5.400000e+11, 0.454, 2600.0], + kf0=[2.200000e+30, -4.8, 5560.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) + +# Reaction 58 +reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) + +# Reaction 59 +falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)', + kf=[1.055000e+12, 0.5, 86.0], + kf0=[4.360000e+31, -4.65, 5080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 60 +reaction('H + CH2OH <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 61 +reaction('H + CH2OH <=> OH + CH3', [1.650000e+11, 0.65, -284.0]) + +# Reaction 62 +reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0]) + +# Reaction 63 +falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)', + kf=[2.430000e+12, 0.515, 50.0], + kf0=[4.660000e+41, -7.44, 14080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 64 +reaction('H + CH3O <=> H + CH2OH', [4.150000e+07, 1.63, 1924.0]) + +# Reaction 65 +reaction('H + CH3O <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('H + CH3O <=> OH + CH3', [1.500000e+12, 0.5, -110.0]) + +# Reaction 67 +reaction('H + CH3O <=> CH2(S) + H2O', [2.620000e+14, -0.23, 1070.0]) + +# Reaction 68 +reaction('H + CH3OH <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) + +# Reaction 69 +reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) + +# Reaction 70 +falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', + kf=[1.000000e+17, -1.0, 0.0], + kf0=[3.750000e+33, -4.8, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) + +# Reaction 71 +falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)', + kf=[5.600000e+12, 0.0, 2400.0], + kf0=[3.800000e+40, -7.27, 7220.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0)) + +# Reaction 72 +falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) + +# Reaction 73 +reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 74 +falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)', + kf=[5.400000e+11, 0.454, 1820.0], + kf0=[6.000000e+41, -7.62, 6970.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0)) + +# Reaction 75 +reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0]) + +# Reaction 76 +falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', + kf=[5.210000e+17, -0.99, 1580.0], + kf0=[1.990000e+41, -7.08, 6685.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 77 +reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0]) + +# Reaction 78 +reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) + +# Reaction 79 +reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 80 +reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) + +# Reaction 81 +reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0]) + +# Reaction 82 +reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 83 +falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84350.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) + +# Reaction 84 +reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) + +# Reaction 85 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[7.400000e+13, -0.37, 0.0], + kf0=[2.300000e+18, -0.9, -1700.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) + +# Reaction 86 +reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) + +# Reaction 87 +reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], + options='duplicate') + +# Reaction 88 +reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], + options='duplicate') + +# Reaction 89 +reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0], + options='duplicate') + +# Reaction 90 +reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 91 +reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 92 +reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 93 +reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) + +# Reaction 94 +reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 95 +falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)', + kf=[2.790000e+18, -1.43, 1330.0], + kf0=[4.000000e+36, -5.92, 3140.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) + +# Reaction 96 +reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) + +# Reaction 97 +reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0]) + +# Reaction 98 +reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) + +# Reaction 99 +reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0]) + +# Reaction 100 +reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 101 +reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) + +# Reaction 102 +reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 103 +reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 104 +reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) + +# Reaction 105 +reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) + +# Reaction 106 +reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 107 +reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0]) + +# Reaction 108 +reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0]) + +# Reaction 109 +reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) + +# Reaction 110 +reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) + +# Reaction 111 +reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 112 +reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) + +# Reaction 113 +reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) + +# Reaction 114 +reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) + +# Reaction 115 +reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], + options='duplicate') + +# Reaction 116 +reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0], + options='duplicate') + +# Reaction 117 +reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 118 +reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0]) + +# Reaction 119 +reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0]) + +# Reaction 120 +reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0]) + +# Reaction 121 +reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0]) + +# Reaction 122 +reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0]) + +# Reaction 123 +reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 124 +reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 125 +reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0]) + +# Reaction 126 +reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0]) + +# Reaction 127 +reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0]) + +# Reaction 128 +reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 129 +reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 130 +reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0]) + +# Reaction 131 +falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', + kf=[5.000000e+13, 0.0, 0.0], + kf0=[2.690000e+28, -3.74, 1936.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) + +# Reaction 132 +reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0]) + +# Reaction 133 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) + +# Reaction 134 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 135 +reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0]) + +# Reaction 136 +reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) + +# Reaction 137 +reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0]) + +# Reaction 138 +reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0]) + +# Reaction 139 +reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) + +# Reaction 140 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.5, 4510.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) + +# Reaction 141 +reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 142 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) + +# Reaction 143 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) + +# Reaction 144 +reaction('CH2(S) + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) + +# Reaction 145 +reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 147 +falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', + kf=[4.820000e+17, -1.16, 1145.0], + kf0=[1.880000e+38, -6.36, 5040.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) + +# Reaction 148 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0]) + +# Reaction 150 +reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0]) + +# Reaction 151 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) + +# Reaction 153 +reaction('CH2(S) + CO2 <=> CO + CH2O', [1.400000e+13, 0.0, 0.0]) + +# Reaction 154 +reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0]) + +# Reaction 155 +reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0]) + +# Reaction 156 +reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0]) + +# Reaction 157 +reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) + +# Reaction 158 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[6.770000e+16, -1.18, 654.0], + kf0=[3.400000e+41, -7.03, 2762.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0)) + +# Reaction 159 +reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0]) + +# Reaction 160 +reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0]) + +# Reaction 161 +reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0]) + +# Reaction 162 +reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) + +# Reaction 163 +reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) + +# Reaction 164 +reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) + +# Reaction 165 +reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) + +# Reaction 166 +reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0]) + +# Reaction 167 +three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0') + +# Reaction 168 +reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) + +# Reaction 169 +reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0]) + +# Reaction 170 +reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0]) + +# Reaction 171 +reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0]) + +# Reaction 172 +reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0]) + +# Reaction 173 +reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) + +# Reaction 174 +falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', + kf=[8.000000e+12, 0.44, 86770.0], + kf0=[1.580000e+51, -9.3, 97800.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) + +# Reaction 175 +reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0]) + +# Reaction 176 +reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0]) + +# Reaction 177 +reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 178 +reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0]) + +# Reaction 179 +reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) + +# Reaction 180 +reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0]) + +# Reaction 181 +reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0]) + +# Reaction 182 +reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0]) + +# Reaction 183 +reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0]) + +# Reaction 184 +reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) + +# Reaction 185 +falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', + kf=[7.910000e+10, 0.0, 56020.0], + kf0=[6.370000e+14, 0.0, 56640.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0') + +# Reaction 186 +reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) + +# Reaction 187 +three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 188 +reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) + +# Reaction 189 +reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0]) + +# Reaction 190 +reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 191 +reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0]) + +# Reaction 192 +reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0]) + +# Reaction 194 +reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0]) + +# Reaction 195 +reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0]) + +# Reaction 196 +reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0]) + +# Reaction 197 +reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0]) + +# Reaction 198 +reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) + +# Reaction 199 +reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0]) + +# Reaction 200 +reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0]) + +# Reaction 201 +reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0]) + +# Reaction 202 +reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0]) + +# Reaction 203 +reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0]) + +# Reaction 204 +reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) + +# Reaction 205 +three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 206 +reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 207 +reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 208 +reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0]) + +# Reaction 209 +reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 210 +reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 211 +reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 212 +three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 213 +reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) + +# Reaction 214 +reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0]) + +# Reaction 215 +reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0]) + +# Reaction 216 +reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0]) + +# Reaction 217 +reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) + +# Reaction 218 +reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 219 +reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0]) + +# Reaction 220 +reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0]) + +# Reaction 221 +reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0]) + +# Reaction 222 +reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0]) + +# Reaction 223 +reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0]) + +# Reaction 224 +reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0]) + +# Reaction 225 +reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 226 +reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) + +# Reaction 227 +three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 228 +reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) + +# Reaction 229 +reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) + +# Reaction 230 +three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 231 +reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) + +# Reaction 232 +reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0]) + +# Reaction 233 +reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0]) + +# Reaction 234 +reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0]) + +# Reaction 235 +reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0]) + +# Reaction 236 +reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) + +# Reaction 237 +falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)', + kf=[3.300000e+13, 0.0, 0.0], + kf0=[1.400000e+26, -3.4, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 238 +reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) + +# Reaction 239 +reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0]) + +# Reaction 240 +reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) + +# Reaction 241 +falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)', + kf=[3.100000e+12, 0.15, 0.0], + kf0=[1.300000e+25, -3.16, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0)) + +# Reaction 242 +reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0]) + +# Reaction 243 +reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0]) + +# Reaction 244 +reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0]) + +# Reaction 245 +reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0]) + +# Reaction 246 +reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0]) + +# Reaction 247 +reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0]) + +# Reaction 248 +reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0]) + +# Reaction 249 +reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 250 +reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 251 +reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 252 +reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 253 +reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 254 +reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 255 +reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0]) + +# Reaction 256 +reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0]) + +# Reaction 257 +reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0]) + +# Reaction 258 +reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0]) + +# Reaction 259 +reaction('HCNN + O2 <=> O + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 260 +reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 261 +reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 262 +reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0]) + +# Reaction 263 +reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0]) + +# Reaction 264 +reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0]) + +# Reaction 265 +reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0]) + +# Reaction 266 +reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0]) + +# Reaction 267 +reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0]) + +# Reaction 268 +reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) + +# Reaction 269 +three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 270 +reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) + +# Reaction 271 +reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0]) + +# Reaction 272 +reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0]) + +# Reaction 273 +reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0]) + +# Reaction 274 +reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 275 +reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0]) + +# Reaction 276 +reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0]) + +# Reaction 277 +reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0]) + +# Reaction 278 +reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0]) + +# Reaction 279 +reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) + +# Reaction 280 +reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0]) + +# Reaction 281 +reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0]) + +# Reaction 282 +reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0]) + +# Reaction 283 +reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0]) + +# Reaction 284 +reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) + +# Reaction 285 +reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0]) + +# Reaction 286 +reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0]) + +# Reaction 287 +reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], + options='duplicate') + +# Reaction 288 +reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) + +# Reaction 289 +falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', + kf=[1.970000e+12, 0.43, -370.0], + kf0=[4.820000e+25, -2.8, 590.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) + +# Reaction 290 +reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0]) + +# Reaction 291 +reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0]) + +# Reaction 292 +reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) + +# Reaction 293 +reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0]) + +# Reaction 294 +reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0]) + +# Reaction 295 +reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0]) + +# Reaction 296 +reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 297 +reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 298 +reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 299 +reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 300 +reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 301 +reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0]) + +# Reaction 302 +reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0]) + +# Reaction 303 +reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0]) + +# Reaction 304 +falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', + kf=[4.865000e+11, 0.422, -1755.0], + kf0=[1.012000e+42, -7.63, 3854.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) + +# Reaction 305 +reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0]) + +# Reaction 306 +reaction('O2 + CH2CHO => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0]) + +# Reaction 307 +reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) + +# Reaction 308 +reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) + +# Reaction 309 +reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) + +# Reaction 310 +reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) + +# Reaction 311 +reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) + +# Reaction 312 +falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', + kf=[9.430000e+12, 0.0, 0.0], + kf0=[2.710000e+74, -16.82, 13065.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0)) + +# Reaction 313 +reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0]) + +# Reaction 314 +reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0]) + +# Reaction 315 +reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0]) + +# Reaction 316 +reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0]) + +# Reaction 317 +reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) + +# Reaction 318 +falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)', + kf=[2.550000e+06, 1.6, 5700.0], + kf0=[3.000000e+63, -14.6, 18170.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) + +# Reaction 319 +reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0]) + +# Reaction 320 +falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[4.420000e+61, -13.545, 11357.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) + +# Reaction 321 +reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0]) + +# Reaction 322 +reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0]) + +# Reaction 323 +reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0]) + +# Reaction 324 +reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 325 +reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) + +# Reaction 326 +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24]) + +# Reaction 327 +reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0]) + +# Reaction 328 +reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) diff --git a/GRI30-Speelman/grimech30.dat b/GRI30-Speelman/grimech30.dat new file mode 100644 index 0000000..4818e22 --- /dev/null +++ b/GRI30-Speelman/grimech30.dat @@ -0,0 +1,452 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR E +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +CH+O<=>HCO+ + E- 2.512E+11 0 1.70124E3 +HCO+ +H2O<=>CO+H3O+ 1.000E+16 -0.0897 0 +H3O+ +E-<=>H2O+H 1.440E+17 0 0 +END diff --git a/GRI30-Speelman/grimech30.foam b/GRI30-Speelman/grimech30.foam new file mode 100644 index 0000000..2214d1c --- /dev/null +++ b/GRI30-Speelman/grimech30.foam @@ -0,0 +1,5729 @@ +species +56 +( +H2 +H +O +O2 +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CH4 +CO +CO2 +HCO +CH2O +CH2OH +CH3O +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +HCO+ +H3O+ +E- +) +; + +reactions +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +56 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.83) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-1 + { + type reversiblethirdBodyArrheniusReaction; + reaction "O + H = OH"; + A 5e+11; + beta -1; + Ta 0; + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-2 + { + 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O2 = O + OH"; + A 2.65e+13; + beta -0.6707; + Ta 8574.88; + } + un-named-reaction-38 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2H = H2"; + A 1e+12; + beta -1; + Ta 0; + coeffs +56 +( +(H2 0) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1) +(CO2 0) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.63) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-39 + { + type reversibleArrheniusReaction; + reaction "2H + H2 = 2H2"; + A 9e+10; + beta -0.6; + Ta 0; + } + un-named-reaction-40 + { + type reversibleArrheniusReaction; + reaction "2H + H2O = H2 + H2O"; + A 6e+13; + beta -1.25; + Ta 0; + } + un-named-reaction-41 + { + type reversibleArrheniusReaction; + reaction "2H + CO2 = H2 + CO2"; + A 5.5e+14; + beta -2; + Ta 0; + } + un-named-reaction-42 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + OH = H2O"; + A 2.2e+16; + beta -2; + Ta 0; + coeffs +56 +( +(H2 0.73) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 3.65) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1) +(CO2 1) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.38) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-43 + { + type reversibleArrheniusReaction; + reaction "H + HO2 = O + H2O"; + A 3.97e+09; + beta 0; + Ta 337.641; + } + un-named-reaction-44 + { + type 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reaction "OH + C2H4 = C2H3 + H2O"; + A 3600; + beta 2; + Ta 1257.98; + } + un-named-reaction-112 + { + type reversibleArrheniusReaction; + reaction "OH + C2H6 = C2H5 + H2O"; + A 3540; + beta 2.12; + Ta 437.776; + } + un-named-reaction-113 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CO = HCCO + H2O"; + A 7.5e+09; + beta 0; + Ta 1006.38; + } + un-named-reaction-114 + { + type reversibleArrheniusReaction; + reaction "2HO2 = O2 + H2O2"; + A 1.3e+08; + beta 0; + Ta -820.202; + } + un-named-reaction-115 + { + type reversibleArrheniusReaction; + reaction "2HO2 = O2 + H2O2"; + A 4.2e+11; + beta 0; + Ta 6038.29; + } + un-named-reaction-116 + { + type reversibleArrheniusReaction; + reaction "HO2 + CH2 = OH + CH2O"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-117 + { + type reversibleArrheniusReaction; + reaction "HO2 + CH3 = O2 + CH4"; + A 1e+09; + beta 0; + Ta 0; + } + un-named-reaction-118 + { + type reversibleArrheniusReaction; + reaction "HO2 + CH3 = OH + CH3O"; + A 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+(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-312 + { + type reversibleArrheniusReaction; + reaction "O + C3H8 = OH + C3H7"; + A 193; + beta 2.68; + Ta 1869.86; + } + un-named-reaction-313 + { + type reversibleArrheniusReaction; + reaction "H + C3H8 = C3H7 + H2"; + A 1320; + beta 2.54; + Ta 3399.56; + } + un-named-reaction-314 + { + type reversibleArrheniusReaction; + reaction "OH + C3H8 = C3H7 + H2O"; + A 31600; + beta 1.8; + Ta 469.981; + } + un-named-reaction-315 + { + type reversibleArrheniusReaction; + reaction "C3H7 + H2O2 = HO2 + C3H8"; + A 0.378; + beta 2.72; + Ta 754.787; + } + un-named-reaction-316 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H8 = C3H7 + CH4"; + A 0.000903; + beta 3.65; + Ta 3599.83; + } + un-named-reaction-317 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H4 = C3H7"; + k0 + { + A 3e+57; + beta -14.6; + Ta 9142.98; + } + kInf + { + A 2550; + beta 1.6; + Ta 2868.19; + } + F + { + alpha 0.1894; + Tsss 277; + Ts 8748; + Tss 7891; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-318 + { + type reversibleArrheniusReaction; + reaction "O + C3H7 = C2H5 + CH2O"; + A 9.64e+10; + beta 0; + Ta 0; + } + un-named-reaction-319 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + C3H7 = C3H8"; + k0 + { + A 4.42e+55; + beta -13.545; + Ta 5714.74; + } + kInf + { + A 3.613e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.315; + Tsss 369; + Ts 3285; + Tss 6667; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-320 + { + type reversibleArrheniusReaction; + reaction "H + C3H7 = CH3 + C2H5"; + A 4060; + beta 2.19; + Ta 447.84; + } + un-named-reaction-321 + { + type reversibleArrheniusReaction; + reaction "OH + C3H7 = C2H5 + CH2OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-322 + { + type reversibleArrheniusReaction; + reaction "HO2 + C3H7 = O2 + C3H8"; + A 2.55e+07; + beta 0.255; + Ta -474.509; + } + un-named-reaction-323 + { + type irreversibleArrheniusReaction; + reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-324 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H7 = 2C2H5"; + A 1.927e+10; + beta -0.32; + Ta 0; + } + un-named-reaction-325 + { + type reversibleArrheniusReaction; + reaction "CH + O = HCO+ + E-"; + A 2.512e+08; + beta 0; + Ta 856.049; + } + un-named-reaction-326 + { + type reversibleArrheniusReaction; + reaction "HCO+ + H2O = CO + H3O+"; + A 1e+13; + beta -0.0897; + Ta 0; + } + un-named-reaction-327 + { + type reversibleArrheniusReaction; + reaction "H3O+ + E- = H2O + H"; + A 1.44e+14; + beta 0; + Ta 0; + } +} diff --git a/GRI30-Speelman/thermo30.dat b/GRI30-Speelman/thermo30.dat new file mode 100644 index 0000000..1da92b7 --- /dev/null +++ b/GRI30-Speelman/thermo30.dat @@ -0,0 +1,230 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 +CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 +CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 +CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 +CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1 + 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 +-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 + 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 +CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1 + 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 +-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 + 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 +HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1 + 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 + 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 +-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 +CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1 + 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 +-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 +-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 +CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1 + 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 +-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 +-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4 +CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1 + 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 + 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 +-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 +CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1 + 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 +-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 +-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 +C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1 + 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 + 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 + 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4 +C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1 + 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 + 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 + 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 +C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1 + 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 + 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 +-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 +C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1 + 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 + 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 +-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 +C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1 + 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 + 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 +-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 +C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1 + 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 +-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 +-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 +CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1 + 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 +-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 + 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4 +HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1 + 0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2 + 0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3 + 0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4 +HCCOH SRI91C 2O 1H 2 G 300.000 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OIS +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H4 1 252.000 4.760 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +I*C3H7 2 266.800 4.982 0.000 0.000 1.000 +N*C3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C4H8 2 357.000 5.176 0.000 0.000 1.000 +C4H9 2 357.000 5.176 0.000 0.000 1.000 +I*C4H9 2 357.000 5.176 0.000 0.000 1.000 +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE +C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +H 0 145.000 2.050 0.000 0.000 0.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 +H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O +HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO +E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY diff --git a/GRI30-Speelman/transport30.foam b/GRI30-Speelman/transport30.foam new file mode 100644 index 0000000..1034814 --- /dev/null +++ b/GRI30-Speelman/transport30.foam @@ -0,0 +1,1281 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +OH +{ + specie + { + nMoles 1; + molWeight 17.0074; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 ); + lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 80 2.75 0 0 0 ); + } +} + +CN +{ + specie + { + nMoles 1; + molWeight 26.0179; 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