diff --git a/cantera-transport.cti b/cantera-transport.cti index a7bf1b7..b406526 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -1,2094 +1,2042 @@ -# -# Generated from file gri30.inp -# by ck2cti on Mon Aug 25 09:52:57 2003 -# -# Transport data from file ../transport/gri30_tran.dat. - -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -ideal_gas(name = "gas", - elements = " O H C N Ar ", - 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 """, - reactions = "all", - transport = "Mix", - initial_state = state(temperature = 300.0, - pressure = OneAtm) ) +""" + 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 data #------------------------------------------------------------------------------- -species(name = "H2", - atoms = " H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, - -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, - -9.179351730E+02, 6.830102380E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, - 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, - -9.501589220E+02, -3.205023310E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.92, - well_depth = 38.00, - polar = 0.79, - rot_relax = 280.00), - note = "TPIS78" - ) +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 = "H", - atoms = " H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, - -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, - 2.547365990E+04, -4.466828530E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, - 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, - 2.547365990E+04, -4.466829140E-01] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.05, - well_depth = 145.00), - note = "L 7/88" - ) +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 = "O", - atoms = " O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, - 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, - 2.912225920E+04, 2.051933460E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, - 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, - 2.921757910E+04, 4.784338640E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.75, - well_depth = 80.00), - note = "L 1/90" - ) +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 = "O2", - atoms = " O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, - 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, - -1.063943560E+03, 3.657675730E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, - -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, - -1.088457720E+03, 5.453231290E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.46, - well_depth = 107.40, - polar = 1.60, - rot_relax = 3.80), - note = "TPIS89" - ) +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 = "OH", - atoms = " O:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, - 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, - 3.615080560E+03, -1.039254580E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, - 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, - 3.858657000E+03, 4.476696100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.75, - well_depth = 80.00), - note = "RUS 78" - ) +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 = "H2O", - atoms = " H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, - 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, - -3.029372670E+04, -8.490322080E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, - -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, - -3.000429710E+04, 4.966770100E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.60, - well_depth = 572.40, - dipole = 1.84, - rot_relax = 4.00), - note = "L 8/89" - ) +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 = "HO2", - atoms = " H:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, - 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, - 2.948080400E+02, 3.716662450E+00] ), - NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, - -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, - 1.118567130E+02, 3.785102150E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.46, - well_depth = 107.40, - rot_relax = 1.00), - note = "L 5/89" - ) +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 = "H2O2", - atoms = " H:2 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, - 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, - -1.770258210E+04, 3.435050740E+00] ), - NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, - -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, - -1.786178770E+04, 2.916156620E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.46, - well_depth = 107.40, - rot_relax = 3.80), - note = "L 7/88" - ) +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 = "C", - atoms = " C:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, - 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, - 8.544388320E+04, 4.531308480E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, - -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, - 8.545129530E+04, 4.801503730E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.30, - well_depth = 71.40), - note = "L11/88" - ) +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 = "CH", - atoms = " C:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, - -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, - 7.079729340E+04, 2.084011080E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, - 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, - 7.101243640E+04, 5.484979990E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.75, - well_depth = 80.00), - note = "TPIS79" - ) +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 = "CH2", - atoms = " C:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, - 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, - 4.600404010E+04, 1.562531850E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, - -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, - 4.626360400E+04, 6.171193240E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.80, - well_depth = 144.00), - note = "L S/93" - ) +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 = "CH2(S)", - atoms = " C:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, - 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, - 5.049681630E+04, -7.691189670E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, - -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, - 5.092599970E+04, 8.626501690E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.80, - well_depth = 144.00), - note = "L S/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 = "CH3", - atoms = " C:1 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, - 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, - 1.644499880E+04, 1.604564330E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, - -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, - 1.677558430E+04, 8.480071790E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.80, - well_depth = 144.00), - note = "L11/89" - ) +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 = "CH4", - atoms = " C:1 H:4 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, - 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, - -1.024664760E+04, -4.641303760E+00] ), - NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, - -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, - -9.468344590E+03, 1.843731800E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.75, - well_depth = 141.40, - polar = 2.60, - rot_relax = 13.00), - note = "L 8/88" - ) +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 = "CO", - atoms = " C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, - 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, - -1.434408600E+04, 3.508409280E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, - -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, - -1.415187240E+04, 7.818687720E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.65, - well_depth = 98.10, - polar = 1.95, - rot_relax = 1.80), - note = "TPIS79" - ) +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 = "CO2", - atoms = " C:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, - -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, - -4.837196970E+04, 9.901052220E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, - -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, - -4.875916600E+04, 2.271638060E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.76, - well_depth = 244.00, - polar = 2.65, - rot_relax = 2.10), - note = "L 7/88" - ) +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 = "HCO", - atoms = " H:1 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, - 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, - 3.839564960E+03, 3.394372430E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, - -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, - 4.011918150E+03, 9.798344920E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.59, - well_depth = 498.00), - note = "L12/89" - ) +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 = "CH2O", - atoms = " H:2 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, - 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, - -1.430895670E+04, 6.028129000E-01] ), - NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, - -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, - -1.399583230E+04, 1.365632300E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.59, - well_depth = 498.00, - rot_relax = 2.00), - note = "L 8/88" - ) +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 = "CH2OH", - atoms = " C:1 H:3 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, - 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, - -3.193913670E+03, 5.473022430E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, - -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, - -3.242506270E+03, 5.810432150E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.69, - well_depth = 417.00, - dipole = 1.70, - rot_relax = 2.00), - note = "GUNL93" - ) +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 = "CH3O", - atoms = " C:1 H:3 O:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, - 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, - 9.786011000E+02, 1.315217700E+01] ), - NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, - -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, - 1.278325200E+02, 2.929575000E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.69, - well_depth = 417.00, - dipole = 1.70, - rot_relax = 2.00), - note = "121686" - ) +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 = "CH3OH", - atoms = " C:1 H:4 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, - 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, - -2.564276560E+04, -1.504098230E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, - -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, - -2.537487470E+04, 1.450236230E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.63, - well_depth = 481.80, - rot_relax = 1.00), - note = "L 8/88" - ) +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 = "C2H", - atoms = " C:2 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, - -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, - 6.683939320E+04, 6.222964380E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, - -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, - 6.712106500E+04, 6.635894750E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 4.10, - well_depth = 209.00, - rot_relax = 2.50), - note = "L 1/91" - ) +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 = "C2H2", - atoms = " C:2 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, - -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, - 2.642898070E+04, 1.393970510E+01] ), - NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, - -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, - 2.593599920E+04, -1.230281210E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 4.10, - well_depth = 209.00, - rot_relax = 2.50), - note = "L 1/91" - ) +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 = "C2H3", - atoms = " C:2 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, - 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, - 3.485984680E+04, 8.510540250E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, - -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, - 3.461287390E+04, 7.787323780E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.10, - well_depth = 209.00, - rot_relax = 1.00), - note = "L 2/92" - ) +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 = "C2H4", - atoms = " C:2 H:4 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, - 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, - 5.089775930E+03, 4.097330960E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, - -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, - 4.939886140E+03, 1.030536930E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 280.80, - rot_relax = 1.50), - note = "L 1/91" - ) +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 = "C2H5", - atoms = " C:2 H:5 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, - 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, - 1.284162650E+04, 4.707209240E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, - -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, - 1.285752000E+04, 1.346243430E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.30, - well_depth = 252.30, - rot_relax = 1.50), - note = "L12/92" - ) +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 = "C2H6", - atoms = " C:2 H:6 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, - 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, - -1.152220550E+04, 2.666823160E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, - -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, - -1.142639320E+04, 1.511561070E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.30, - well_depth = 252.30, - rot_relax = 1.50), - note = "L 8/88" - ) +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 = "HCCO", - atoms = " H:1 C:2 O:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, - -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, - 2.005944900E+04, 1.249041700E+01] ), - NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, - -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, - 1.932721500E+04, -3.930259500E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.50, - well_depth = 150.00, - rot_relax = 1.00), - note = "SRIC91" - ) +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 = "CH2CO", - atoms = " C:2 H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, - -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, - -7.042918040E+03, 1.221564800E+01] ), - NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, - -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, - -7.551053110E+03, 6.322472050E-01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436.00, - rot_relax = 2.00), - note = "L 5/90" - ) +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 = "HCCOH", - atoms = " C:2 O:1 H:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, - -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, - 8.031614300E+03, 1.387431900E+01] ), - NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, - -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, - 7.264626000E+03, -7.601774200E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436.00, - rot_relax = 2.00), - note = "SRI91" - ) +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 = "N", - atoms = " N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 5.610463700E+04, 4.193908700E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, - -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, - 5.613377300E+04, 4.649609600E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.30, - well_depth = 71.40), - note = "L 6/88" - ) +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 = "NH", - atoms = " N:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, - -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, - 4.188062900E+04, 1.848327800E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, - -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, - 4.212084800E+04, 5.740779900E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.65, - well_depth = 80.00, - rot_relax = 4.00), - note = "And94" - ) +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 = "NH2", - atoms = " N:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, - 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, - 2.188591000E+04, -1.418424800E-01] ), - NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, - -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, - 2.217195700E+04, 6.520416300E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.65, - well_depth = 80.00, - polar = 2.26, - rot_relax = 4.00), - note = "And89" - ) +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 = "NH3", - atoms = " N:1 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, - 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, - -6.741728500E+03, -6.253727700E-01] ), - NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, - -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, - -6.544695800E+03, 6.566292800E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.92, - well_depth = 481.00, - dipole = 1.47, - rot_relax = 10.00), - note = "J 6/77" - ) +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 = "NNH", - atoms = " N:2 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, - 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, - 2.879197300E+04, 2.977941000E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, - -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, - 2.865069700E+04, 4.470506700E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.80, - well_depth = 71.40, - rot_relax = 1.00), - note = "T07/93" - ) +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 = "NO", - atoms = " N:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, - 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, - 9.844623000E+03, 2.280846400E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, - -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, - 9.920974600E+03, 6.369302700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.62, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4.00), - note = "RUS 78" - ) +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 = "NO2", - atoms = " N:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, - 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, - 2.896617900E+03, 6.311991700E+00] ), - NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, - -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, - 2.316498300E+03, -1.174169500E-01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.50, - well_depth = 200.00, - rot_relax = 1.00), - note = "L 7/88" - ) +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 = "N2O", - atoms = " N:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, - -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, - 8.741774400E+03, 1.075799200E+01] ), - NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, - -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, - 8.073404800E+03, -2.201720700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "L 7/88" - ) +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 = "HNO", - atoms = " H:1 N:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, - 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, - 1.154829700E+04, 1.749841700E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, - -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, - 1.175058200E+04, 8.606372800E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.49, - well_depth = 116.70, - rot_relax = 1.00), - note = "And93" - ) +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 = "CN", - atoms = " C:1 N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, - 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, - 5.170834000E+04, 3.980499500E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, - 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, - 5.153618800E+04, 2.786760100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.86, - well_depth = 75.00, - rot_relax = 1.00), - note = "HBH92" - ) +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 = "HCN", - atoms = " H:1 C:1 N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, - -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, - 1.471263300E+04, 8.916441900E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, - -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, - 1.440729200E+04, 1.575460100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.63, - well_depth = 569.00, - rot_relax = 1.00), - note = "GRI/98" - ) +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 = "H2CN", - atoms = " H:2 C:1 N:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, - 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, - 2.863782000E+04, 8.992751100E+00] ), - NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, - -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, - 2.767710900E+04, -4.444478000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.63, - well_depth = 569.00, - rot_relax = 1.00), - note = "41687" - ) +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 = "HCNN", - atoms = " C:1 N:2 H:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, - -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, - 5.426198400E+04, 1.167587000E+01] ), - NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, - -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, - 5.345294100E+04, -5.103050200E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.50, - well_depth = 150.00, - rot_relax = 1.00), - note = "SRI/94" - ) +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 = "HCNO", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, - -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, - 1.929902520E+04, 1.073329720E+01] ), - NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, - -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, - 1.796613390E+04, -1.033065990E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "BDEA94" - ) +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 = "HOCN", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, - -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, - -2.826984000E+03, 5.632921620E+00] ), - NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, - -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, - -3.706533310E+03, -6.181678250E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "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 = "HNCO", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, - -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, - -1.558736360E+04, 6.194577270E+00] ), - NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, - -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, - -1.665993440E+04, -8.382247410E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "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 = "NCO", - atoms = " N:1 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, - -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, - 1.468247700E+04, 9.550464600E+00] ), - NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, - -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, - 1.400412300E+04, -2.544266000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "EA 93" - ) +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 = "N2", - atoms = " N:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, - -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, - -1.020899900E+03, 3.950372000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, - -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, - -9.227977000E+02, 5.980528000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.62, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4.00), - note = "121286" - ) +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 = "AR", - atoms = " Ar:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.33, - well_depth = 136.50), - note = "120186" - ) +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 = "C3H7", - atoms = " C:3 H:7 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, - 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, - 1.063186300E+04, 2.112255900E+01] ), - NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, - -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, - 8.298433600E+03, -1.548018000E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.98, - well_depth = 266.80, - rot_relax = 1.00), - note = "L 9/84" - ) +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 = "C3H8", - atoms = " C:3 H:8 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, - 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, - -1.395852000E+04, 1.920169100E+01] ), - NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, - -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, - -1.646751600E+04, -1.789234900E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.98, - well_depth = 266.80, - rot_relax = 1.00), - note = "L 4/85" - ) +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 = "CH2CHO", - atoms = " O:1 H:3 C:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, - 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, - 1.521476600E+03, 9.558290000E+00] ), - NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, - -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, - 4.903218000E+02, -5.045251000E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436.00, - rot_relax = 2.00), - note = "SAND86" - ) +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 = "CH3CHO", - atoms = " C:2 H:4 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, - 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, - -2.157287800E+04, 4.103015900E+00] ), - NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, - -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, - -2.259312200E+04, -3.480791700E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436.00, - rot_relax = 2.00), - note = "L 8/88" - ) +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 data #------------------------------------------------------------------------------- -# Reaction 1 -three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], - efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") +# 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", [5.00000E+17, -1, 0], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.87000E+04, 2.7, 6260]) +# Reaction 3 +reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) -# Reaction 4 -reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) +# Reaction 4 +reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) -# Reaction 5 -reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) +# Reaction 5 +reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) -# Reaction 6 -reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) +# Reaction 6 +reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0]) -# Reaction 7 -reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) +# Reaction 7 +reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0]) -# Reaction 8 -reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 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", [1.50000E+13, 0, 0]) +# Reaction 9 +reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0]) -# Reaction 10 -reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) +# Reaction 10 +reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) -# Reaction 11 -reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) +# Reaction 11 +reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) -# Reaction 12 -falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", - kf = [1.80000E+10, 0, 2385], - kf0 = [6.02000E+14, 0, 3000], - efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") +# 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", [3.00000E+13, 0, 0]) +# Reaction 13 +reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) -# Reaction 14 -reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) +# Reaction 14 +reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0]) -# Reaction 15 -reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) +# Reaction 15 +reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0]) -# Reaction 16 -reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) +# Reaction 16 +reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) -# Reaction 17 -reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) +# Reaction 17 +reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) -# Reaction 18 -reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) +# Reaction 18 +reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0]) -# Reaction 19 -reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) +# Reaction 19 +reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0]) -# Reaction 20 -reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) +# Reaction 20 +reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) -# Reaction 21 -reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) +# Reaction 21 +reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0]) -# Reaction 22 -reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) +# Reaction 22 +reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0]) -# Reaction 23 -reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) +# Reaction 23 +reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0]) -# Reaction 24 -reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) +# Reaction 24 +reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0]) -# Reaction 25 -reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) +# Reaction 25 +reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0]) -# Reaction 26 -reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) +# Reaction 26 +reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0]) -# Reaction 27 -reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) +# Reaction 27 +reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0]) -# Reaction 28 -reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) +# Reaction 28 +reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) -# Reaction 29 -reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) +# Reaction 29 +reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0]) -# Reaction 30 -reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) +# Reaction 30 +reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) -# Reaction 31 -reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) +# Reaction 31 +reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0]) -# Reaction 32 -reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) +# Reaction 32 +reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) -# Reaction 33 -three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], - efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") +# 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", [2.08000E+19, -1.24, 0]) +# Reaction 34 +reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) -# Reaction 35 -reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) +# Reaction 35 +reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) -# Reaction 36 -reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) +# Reaction 36 +reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0]) -# Reaction 37 -reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) +# Reaction 37 +reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) -# Reaction 38 -reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) +# Reaction 38 +reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) -# Reaction 39 -three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], - efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O: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", [9.00000E+16, -0.6, 0]) +# Reaction 40 +reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) -# Reaction 41 -reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) +# Reaction 41 +reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) -# Reaction 42 -reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 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", [2.20000E+22, -2, 0], - efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") +# 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", [3.97000E+12, 0, 671]) +# Reaction 44 +reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) -# Reaction 45 -reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) +# Reaction 45 +reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) -# Reaction 46 -reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) +# Reaction 46 +reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) -# Reaction 47 -reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) +# Reaction 47 +reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) -# Reaction 48 -reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) +# Reaction 48 +reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) -# Reaction 49 -reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 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 = [6.00000E+14, 0, 0], - kf0 = [1.04000E+26, -2.76, 1600], - falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.00000E+13, 0, 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 = [1.39000E+16, -0.534, 536], - kf0 = [2.62000E+33, -4.76, 2440], - falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), - efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [6.60000E+08, 1.62, 10840]) +# Reaction 53 +reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) -# Reaction 54 -falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", - kf = [1.09000E+12, 0.48, -260], - kf0 = [2.47000E+24, -2.57, 425], - falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [7.34000E+13, 0, 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 = [5.40000E+11, 0.454, 3600], - kf0 = [1.27000E+32, -4.82, 6530], - falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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 = [5.40000E+11, 0.454, 2600], - kf0 = [2.20000E+30, -4.8, 5560], - falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [5.74000E+07, 1.9, 2742]) +# Reaction 58 +reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) -# Reaction 59 -falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", - kf = [1.05500E+12, 0.5, 86], - kf0 = [4.36000E+31, -4.65, 5080], - falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 60 -reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 61 -reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) - -# Reaction 62 -reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) - -# Reaction 63 -falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", - kf = [2.43000E+12, 0.515, 50], - kf0 = [4.66000E+41, -7.44, 14080], - falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 64 -reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) - -# Reaction 65 -reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 66 -reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) - -# Reaction 67 -reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) - -# Reaction 68 -reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) - -# Reaction 69 -reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) - -# Reaction 70 -falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", - kf = [1.00000E+17, -1, 0], - kf0 = [3.75000E+33, -4.8, 1900], - falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 71 -falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", - kf = [5.60000E+12, 0, 2400], - kf0 = [3.80000E+40, -7.27, 7220], - falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 72 -falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", - kf = [6.08000E+12, 0.27, 280], - kf0 = [1.40000E+30, -3.86, 3320], - falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 73 -reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) - -# Reaction 74 -falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", - kf = [5.40000E+11, 0.454, 1820], - kf0 = [6.00000E+41, -7.62, 6970], - falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 75 -reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) - -# Reaction 76 -falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", - kf = [5.21000E+17, -0.99, 1580], - kf0 = [1.99000E+41, -7.08, 6685], - falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.00000E+12, 0, 0]) +# Reaction 77 +reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0]) -# Reaction 78 -reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) +# Reaction 78 +reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) -# Reaction 79 -reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) +# Reaction 79 +reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) -# Reaction 80 -reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) +# Reaction 80 +reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) -# Reaction 81 -reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) +# Reaction 81 +reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0]) -# Reaction 82 -reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 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 = [4.30000E+07, 1.5, 79600], - kf0 = [5.07000E+27, -3.42, 84350], - falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.16000E+08, 1.51, 3430]) +# Reaction 84 +reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) -# Reaction 85 -falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", - kf = [7.40000E+13, -0.37, 0], - kf0 = [2.30000E+18, -0.9, -1700], - falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.57000E+04, 2.4, -2110]) +# Reaction 86 +reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) -# Reaction 87 -reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], - options = 'duplicate') +# Reaction 87 +reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], + options='duplicate') -# Reaction 88 -reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], - 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", [1.70000E+18, 0, 29410], - 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", [5.00000E+13, 0, 0]) +# Reaction 90 +reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0]) -# Reaction 91 -reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) +# Reaction 91 +reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) -# Reaction 92 -reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) +# Reaction 92 +reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0]) -# Reaction 93 -reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) +# Reaction 93 +reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) -# Reaction 94 -reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 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 = [2.79000E+18, -1.43, 1330], - kf0 = [4.00000E+36, -5.92, 3140], - falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [5.60000E+07, 1.6, 5420]) +# Reaction 96 +reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) -# Reaction 97 -reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) +# Reaction 97 +reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0]) -# Reaction 98 -reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) +# Reaction 98 +reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) -# Reaction 99 -reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) +# Reaction 99 +reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0]) -# Reaction 100 -reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) +# Reaction 100 +reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0]) -# Reaction 101 -reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) +# Reaction 101 +reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) -# Reaction 102 -reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) +# Reaction 102 +reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) -# Reaction 103 -reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) +# Reaction 103 +reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) -# Reaction 104 -reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) +# Reaction 104 +reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) -# Reaction 105 -reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) +# Reaction 105 +reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) -# Reaction 106 -reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) +# Reaction 106 +reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) -# Reaction 107 -reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) +# Reaction 107 +reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0]) -# Reaction 108 -reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) +# Reaction 108 +reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0]) -# Reaction 109 -reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) +# Reaction 109 +reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) -# Reaction 110 -reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) +# Reaction 110 +reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) -# Reaction 111 -reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) +# Reaction 111 +reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0]) -# Reaction 112 -reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) +# Reaction 112 +reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) -# Reaction 113 -reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) +# Reaction 113 +reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) -# Reaction 114 -reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) +# Reaction 114 +reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) -# Reaction 115 -reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], - options = 'duplicate') +# Reaction 115 +reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], + options='duplicate') -# Reaction 116 -reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], - 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", [2.00000E+13, 0, 0]) +# Reaction 117 +reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) -# Reaction 118 -reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) +# Reaction 118 +reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0]) -# Reaction 119 -reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) +# Reaction 119 +reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0]) -# Reaction 120 -reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) +# Reaction 120 +reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0]) -# Reaction 121 -reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) +# Reaction 121 +reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0]) -# Reaction 122 -reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) +# Reaction 122 +reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0]) -# Reaction 123 -reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) +# Reaction 123 +reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0]) -# Reaction 124 -reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) +# Reaction 124 +reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) -# Reaction 125 -reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) +# Reaction 125 +reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0]) -# Reaction 126 -reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) +# Reaction 126 +reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0]) -# Reaction 127 -reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) +# Reaction 127 +reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0]) -# Reaction 128 -reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) +# Reaction 128 +reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) -# Reaction 129 -reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) +# Reaction 129 +reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0]) -# Reaction 130 -reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 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 = [5.00000E+13, 0, 0], - kf0 = [2.69000E+28, -3.74, 1936], - falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [1.90000E+14, 0, 15792]) +# Reaction 132 +reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0]) -# Reaction 133 -reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) +# Reaction 133 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) -# Reaction 134 -reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) +# Reaction 134 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) -# Reaction 135 -reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) +# Reaction 135 +reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0]) -# Reaction 136 -reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) +# Reaction 136 +reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) -# Reaction 137 -reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) +# Reaction 137 +reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0]) -# Reaction 138 -reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) +# Reaction 138 +reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0]) -# Reaction 139 -reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) +# Reaction 139 +reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) -# Reaction 140 -falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", - kf = [8.10000E+11, 0.5, 4510], - kf0 = [2.69000E+33, -5.11, 7095], - falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.00000E+13, 0, 0]) +# Reaction 141 +reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) -# Reaction 142 -reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) +# Reaction 142 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) -# Reaction 143 -reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) +# Reaction 143 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) -# Reaction 144 -reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 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", [1.20000E+13, 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", [7.00000E+13, 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 = [4.82000E+17, -1.16, 1145], - kf0 = [1.88000E+38, -6.36, 5040], - falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.00000E+13, 0, 0]) +# Reaction 148 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) -# Reaction 149 -reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) +# Reaction 149 +reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0]) -# Reaction 150 -reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) +# Reaction 150 +reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0]) -# Reaction 151 -reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) +# Reaction 151 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) -# Reaction 152 -reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 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", [1.40000E+13, 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", [4.00000E+13, 0, -550]) +# Reaction 154 +reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0]) -# Reaction 155 -reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) +# Reaction 155 +reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0]) -# Reaction 156 -reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) +# Reaction 156 +reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0]) -# Reaction 157 -reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) +# Reaction 157 +reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) -# Reaction 158 -falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", - kf = [6.77000E+16, -1.18, 654], - kf0 = [3.40000E+41, -7.03, 2762], - falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [6.84000E+12, 0.1, 10600]) +# Reaction 159 +reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0]) -# Reaction 160 -reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) +# Reaction 160 +reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0]) -# Reaction 161 -reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) +# Reaction 161 +reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0]) -# Reaction 162 -reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) +# Reaction 162 +reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) -# Reaction 163 -reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) +# Reaction 163 +reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) -# Reaction 164 -reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) +# Reaction 164 +reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) -# Reaction 165 -reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) +# Reaction 165 +reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) -# Reaction 166 -reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) +# 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", [1.87000E+17, -1, 17000], - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O: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", [1.34500E+13, 0, 400]) +# Reaction 168 +reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) -# Reaction 169 -reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) +# Reaction 169 +reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0]) -# Reaction 170 -reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) +# Reaction 170 +reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0]) -# Reaction 171 -reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) +# Reaction 171 +reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0]) -# Reaction 172 -reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) +# Reaction 172 +reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0]) -# Reaction 173 -reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) +# Reaction 173 +reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) -# Reaction 174 -falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", - kf = [8.00000E+12, 0.44, 86770], - kf0 = [1.58000E+51, -9.3, 97800], - falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [8.40000E+11, 0, 3875]) +# Reaction 175 +reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0]) -# Reaction 176 -reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) +# Reaction 176 +reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0]) -# Reaction 177 -reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) +# Reaction 177 +reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) -# Reaction 178 -reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) +# Reaction 178 +reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0]) -# Reaction 179 -reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) +# Reaction 179 +reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) -# Reaction 180 -reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) +# Reaction 180 +reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0]) -# Reaction 181 -reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) +# Reaction 181 +reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0]) -# Reaction 182 -reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) +# Reaction 182 +reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0]) -# Reaction 183 -reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) +# Reaction 183 +reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0]) -# Reaction 184 -reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) +# Reaction 184 +reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) -# Reaction 185 -falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", - kf = [7.91000E+10, 0, 56020], - kf0 = [6.37000E+14, 0, 56640], - efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.11000E+12, 0, -480]) +# Reaction 186 +reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) -# Reaction 187 -three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [3.90000E+12, 0, -240]) +# Reaction 188 +reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) -# Reaction 189 -reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) +# Reaction 189 +reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0]) -# Reaction 190 -reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) +# Reaction 190 +reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0]) -# Reaction 191 -reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) +# Reaction 191 +reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0]) -# Reaction 192 -reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) +# Reaction 192 +reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) -# Reaction 193 -reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) +# Reaction 193 +reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0]) -# Reaction 194 -reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) +# Reaction 194 +reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0]) -# Reaction 195 -reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) +# Reaction 195 +reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0]) -# Reaction 196 -reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) +# Reaction 196 +reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0]) -# Reaction 197 -reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) +# Reaction 197 +reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0]) -# Reaction 198 -reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) +# Reaction 198 +reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) -# Reaction 199 -reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) +# Reaction 199 +reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0]) -# Reaction 200 -reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) +# Reaction 200 +reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0]) -# Reaction 201 -reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) +# Reaction 201 +reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0]) -# Reaction 202 -reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) +# Reaction 202 +reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0]) -# Reaction 203 -reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) +# Reaction 203 +reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0]) -# Reaction 204 -reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) +# Reaction 204 +reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) -# Reaction 205 -three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [5.00000E+12, 0, 0]) +# Reaction 206 +reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) -# Reaction 207 -reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) +# Reaction 207 +reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0]) -# Reaction 208 -reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) +# Reaction 208 +reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0]) -# Reaction 209 -reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) +# Reaction 209 +reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0]) -# Reaction 210 -reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) +# Reaction 210 +reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0]) -# Reaction 211 -reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 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", [4.48000E+19, -1.32, 740], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.50000E+13, 0, 0]) +# Reaction 213 +reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) -# Reaction 214 -reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) +# Reaction 214 +reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0]) -# Reaction 215 -reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) +# Reaction 215 +reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0]) -# Reaction 216 -reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) +# Reaction 216 +reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0]) -# Reaction 217 -reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) +# Reaction 217 +reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) -# Reaction 218 -reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) +# Reaction 218 +reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0]) -# Reaction 219 -reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) +# Reaction 219 +reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0]) -# Reaction 220 -reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) +# Reaction 220 +reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0]) -# Reaction 221 -reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) +# Reaction 221 +reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0]) -# Reaction 222 -reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) +# Reaction 222 +reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0]) -# Reaction 223 -reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) +# Reaction 223 +reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0]) -# Reaction 224 -reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) +# Reaction 224 +reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0]) -# Reaction 225 -reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) +# Reaction 225 +reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) -# Reaction 226 -reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) +# Reaction 226 +reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) -# Reaction 227 -three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [1.90000E+17, -1.52, 740]) +# Reaction 228 +reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) -# Reaction 229 -reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) +# Reaction 229 +reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) -# Reaction 230 -three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.03000E+04, 2.64, 4980]) +# Reaction 231 +reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) -# Reaction 232 -reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) +# Reaction 232 +reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0]) -# Reaction 233 -reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) +# Reaction 233 +reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0]) -# Reaction 234 -reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) +# Reaction 234 +reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0]) -# Reaction 235 -reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) +# Reaction 235 +reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0]) -# Reaction 236 -reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) +# Reaction 236 +reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) -# Reaction 237 -falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", - kf = [3.30000E+13, 0, 0], - kf0 = [1.40000E+26, -3.4, 1900], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [6.00000E+13, 0, 400]) +# Reaction 238 +reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) -# Reaction 239 -reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) +# Reaction 239 +reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0]) -# Reaction 240 -reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) +# Reaction 240 +reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) -# Reaction 241 -falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", - kf = [3.10000E+12, 0.15, 0], - kf0 = [1.30000E+25, -3.16, 740], - falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), - efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [1.00000E+13, 0, 74000]) +# Reaction 242 +reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0]) -# Reaction 243 -reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) +# Reaction 243 +reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0]) -# Reaction 244 -reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) +# Reaction 244 +reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0]) -# Reaction 245 -reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) +# Reaction 245 +reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0]) -# Reaction 246 -reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) +# Reaction 246 +reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0]) -# Reaction 247 -reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) +# Reaction 247 +reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0]) -# Reaction 248 -reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) +# Reaction 248 +reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0]) -# Reaction 249 -reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) +# Reaction 249 +reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) -# Reaction 250 -reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) +# Reaction 250 +reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) -# Reaction 251 -reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) +# Reaction 251 +reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) -# Reaction 252 -reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) +# Reaction 252 +reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) -# Reaction 253 -reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) +# Reaction 253 +reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) -# Reaction 254 -reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) +# Reaction 254 +reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) -# Reaction 255 -reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) +# Reaction 255 +reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0]) -# Reaction 256 -reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) +# Reaction 256 +reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0]) -# Reaction 257 -reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) +# Reaction 257 +reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0]) -# Reaction 258 -reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) +# Reaction 258 +reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0]) -# Reaction 259 -reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 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", [1.20000E+13, 0, 0]) +# Reaction 260 +reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0]) -# Reaction 261 -reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) +# Reaction 261 +reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0]) -# Reaction 262 -reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) +# Reaction 262 +reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0]) -# Reaction 263 -reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) +# Reaction 263 +reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0]) -# Reaction 264 -reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) +# Reaction 264 +reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0]) -# Reaction 265 -reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) +# Reaction 265 +reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0]) -# Reaction 266 -reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) +# Reaction 266 +reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0]) -# Reaction 267 -reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) +# Reaction 267 +reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0]) -# Reaction 268 -reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) +# Reaction 268 +reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) -# Reaction 269 -three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [2.10000E+15, -0.69, 2850]) +# Reaction 270 +reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) -# Reaction 271 -reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) +# Reaction 271 +reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0]) -# Reaction 272 -reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) +# Reaction 272 +reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0]) -# Reaction 273 -reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) +# Reaction 273 +reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0]) -# Reaction 274 -reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) +# Reaction 274 +reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0]) -# Reaction 275 -reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) +# Reaction 275 +reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0]) -# Reaction 276 -reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) +# Reaction 276 +reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0]) -# Reaction 277 -reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) +# Reaction 277 +reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0]) -# Reaction 278 -reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) +# Reaction 278 +reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0]) -# Reaction 279 -reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) +# Reaction 279 +reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) -# Reaction 280 -reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) +# Reaction 280 +reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0]) -# Reaction 281 -reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) +# Reaction 281 +reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0]) -# Reaction 282 -reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) +# Reaction 282 +reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0]) -# Reaction 283 -reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) +# Reaction 283 +reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0]) -# Reaction 284 -reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) +# Reaction 284 +reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) -# Reaction 285 -reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) +# Reaction 285 +reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0]) -# Reaction 286 -reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) +# Reaction 286 +reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0]) -# Reaction 287 -reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], - options = 'duplicate') +# Reaction 287 +reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], + options='duplicate') -# Reaction 288 -reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) +# Reaction 288 +reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) -# Reaction 289 -falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", - kf = [1.97000E+12, 0.43, -370], - kf0 = [4.82000E+25, -2.8, 590], - falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [5.80000E+12, 0, 1500]) +# Reaction 290 +reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0]) -# Reaction 291 -reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) +# Reaction 291 +reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0]) -# Reaction 292 -reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) +# Reaction 292 +reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) -# Reaction 293 -reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) +# Reaction 293 +reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0]) -# Reaction 294 -reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) +# Reaction 294 +reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0]) -# Reaction 295 -reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) +# Reaction 295 +reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0]) -# Reaction 296 -reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) +# Reaction 296 +reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) -# Reaction 297 -reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) +# Reaction 297 +reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0]) -# Reaction 298 -reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) +# Reaction 298 +reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0]) -# Reaction 299 -reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) +# Reaction 299 +reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) -# Reaction 300 -reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) +# Reaction 300 +reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0]) -# Reaction 301 -reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) +# Reaction 301 +reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0]) -# Reaction 302 -reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) +# Reaction 302 +reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0]) -# Reaction 303 -reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) +# 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 = [4.86500E+11, 0.422, -1755], - kf0 = [1.01200E+42, -7.63, 3854], - falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [1.50000E+14, 0, 0]) +# Reaction 305 +reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0]) -# Reaction 306 -reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 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", [2.35000E+10, 0, 0]) +# Reaction 307 +reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) -# Reaction 308 -reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) +# Reaction 308 +reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) -# Reaction 309 -reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) +# Reaction 309 +reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) -# Reaction 310 -reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) +# Reaction 310 +reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) -# Reaction 311 -reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 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 = [9.43000E+12, 0, 0], - kf0 = [2.71000E+74, -16.82, 13065], - falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [1.93000E+05, 2.68, 3716]) +# Reaction 313 +reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0]) -# Reaction 314 -reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) +# Reaction 314 +reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0]) -# Reaction 315 -reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) +# Reaction 315 +reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0]) -# Reaction 316 -reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) +# Reaction 316 +reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0]) -# Reaction 317 -reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) +# Reaction 317 +reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) -# Reaction 318 -falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", - kf = [2.55000E+06, 1.6, 5700], - kf0 = [3.00000E+63, -14.6, 18170], - falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [9.64000E+13, 0, 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 = [3.61300E+13, 0, 0], - kf0 = [4.42000E+61, -13.545, 11357], - falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") +# 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", [4.06000E+06, 2.19, 890]) +# Reaction 321 +reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0]) -# Reaction 322 -reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) +# Reaction 322 +reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0]) -# Reaction 323 -reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) +# Reaction 323 +reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0]) -# Reaction 324 -reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) +# Reaction 324 +reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) -# Reaction 325 -reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 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/constant/thermophysicalProperties b/constant/thermophysicalProperties index 6cd7a77..133cf98 100644 --- a/constant/thermophysicalProperties +++ b/constant/thermophysicalProperties @@ -30,8 +30,8 @@ inertSpecie N2; chemistryReader foamChemistryReader; -foamChemistryFile "$FOAM_CASE/constant/GRI30/grimech30.foam"; +foamChemistryFile "$FOAM_CASE/constant/gri-belhi/grimech30.foam"; -foamChemistryThermoFile "$FOAM_CASE/constant/GRI30/thermo30.foam"; +foamChemistryThermoFile "$FOAM_CASE/constant/gri-belhi/thermo30.foam"; // ************************************************************************* // diff --git a/job.mpi b/job.mpi index b0355f3..593361d 100644 --- a/job.mpi +++ b/job.mpi @@ -1,12 +1,12 @@ #!/bin/bash -#SBATCH -J 050ch4-1step # Job name +#SBATCH -J 050ch4-0.0kV # Job name #SBATCH -o job.%j.out # Name of stdout output file (%j expands to jobId) -#SBATCH -n 100 # Total number of mpi tasks requested +#SBATCH -n 80 # Total number of mpi tasks requested #SBATCH --ntasks-per-node=20 #SBATCH --mail-user=ignis@postech.ac.kr #SBATCH --mail-type=ALL # Launch MPI-based executable -mpirun reactingFoam -parallel +mpirun eReactingFoam -parallel diff --git a/system/controlDict b/system/controlDict index 9218de1..1427149 100644 --- a/system/controlDict +++ b/system/controlDict @@ -23,13 +23,13 @@ startTime 0; stopAt endTime; // noWriteNow; // nextWrite; // writeNow; // -endTime 0.3; +endTime 0.5; deltaT 1.0e-6; writeControl adjustableRunTime; // clockTime; // timeStep; // -writeInterval 0.02; // 0.000078; //3600; // 400; // 10000; // +writeInterval 1000; // 10000; // 0.05; // 0.000078; //3600; // purgeWrite 0; @@ -39,13 +39,13 @@ secondaryWriteControl timeStep; //clockTime; // secondaryWriteInterval 501; // 3600; // secondaryPurgeWrite 1; +*/ secondaryWriteControl clockTime; // timeStep; // -secondaryWriteInterval 600; // 1; +secondaryWriteInterval 3000; // 1; secondaryPurgeWrite 2; -*/ writeFormat ascii; @@ -59,7 +59,7 @@ timePrecision 8; runTimeModifiable true; -adjustTimeStep yes; +adjustTimeStep no; maxCo 0.4; @@ -85,6 +85,7 @@ functions fields ( p + Phi ); } }