############################################################## # # DME mechanism # Developed by N. Zettervall # FOI, Sweden, 2019-07-01 # Zettervall, N., Fureby, C., & Nilsson, E. J. # (2021). Reduced Chemical Kinetic Reaction # Mechanism for Dimethyl Ether-Air Combustion. # Fuels, 2(3), 323-344. # ############################################################## units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O C N ", species = """ CH3OCH3 CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3O2 CH3O2H CH3CHO CH3CO CH3OCH2O CH3OH HO2CH2OCHO CH2OCH2O2H CH4 CH3 CH2 CH CH3O CH2O HCO CO CO2 O2 N2 H2O H O OH H2 HO2 H2O2""", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) ####################################################################################### #Data for CH3OCH3 taken from Armaco mech. since that data hade transport data for that species which was not in the trans.dat file species(name=u'CH3OCH3', atoms='H:6 C:2 O:1', thermo=(NASA([300.00, 1367.00], [ 2.41860337E+00, 1.87279640E-02, -1.40894592E-06, -4.28367822E-09, 1.36818123E-12, -2.36771735E+04, 1.28877967E+01]), NASA([1367.00, 5000.00], [ 7.36358679E+00, 1.38910153E-02, -4.74083257E-06, 7.34874498E-10, -4.25867578E-14, -2.61148074E+04, -1.61332876E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note=u'1/20/11') #Data for CH3OCH2 taken from Armaco mech. since this data was not present in GOOS BURCAT species(name=u'CH3OCH2', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1389.00], [ 2.19172957E+00, 1.90390966E-02, -6.81450700E-06, 8.63577609E-11, 3.23902492E-13, -1.38948253E+03, 1.62440756E+01]), NASA([1389.00, 5000.00], [ 6.73134670E+00, 1.18022530E-02, -4.00104434E-06, 6.17227325E-10, -3.56435023E-14, -3.34933412E+03, -9.40782513E+00])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note=u'1/20/11') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L6/94') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='HYDROXYLRADIIU3/03') species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='REFELEMENTtpis78') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L5/89') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='T1/09') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='T8/03') species(name='N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='REFELEMENTG8/02') species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='REFELEMENTRUS89') species(name='CH4', atoms='H:4 C:1', thermo=(NASA([200.00, 1000.00], [ 5.14825732E+00, -1.37002410E-02, 4.93749414E-05, -4.91952339E-08, 1.70097299E-11, -1.02453222E+04, -4.63322726E+00]), NASA([1000.00, 6000.00], [ 1.91178600E+00, 9.60267960E-03, -3.38387841E-06, 5.38797240E-10, -3.19306807E-14, -1.00992136E+04, 8.48241861E+00])), transport=gas_transport(geom='nonlinear', diam=3.746, well_depth=141.4, polar=2.6, rot_relax=13.0), note='RRHOg8/99') species(name='CH3', atoms='H:3 C:1', thermo=(NASA([200.00, 1000.00], [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, 1.67353540E+00]), NASA([1000.00, 6000.00], [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, 4.72247990E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU0702') species(name='CH2', atoms='H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06, -6.62985981E-09, 1.93233199E-12, 5.03662246E+04, -7.46734310E-01]), NASA([1000.00, 6000.00], [ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07, 1.13572697E-10, -6.36262835E-15, 5.05040504E+04, 4.06030621E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='SINGLETIU3/03') species(name='CH', atoms='H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, 3.16284200E-09, -1.40618030E-12, 7.06607550E+04, 2.08428410E+00]), NASA([1000.00, 6000.00], [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, 5.92896750E-11, -3.34745010E-15, 7.09948780E+04, 7.40518290E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='CH3O', atoms='H:3 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.30772484E+03, 6.57240864E+00]), NASA([1000.00, 6000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.90139164E+02, -1.96680028E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='METHOXYRADIU1/03') species(name='CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, -3.79285237E-08, 1.31772641E-11, -1.43227879E+04, 6.02798058E-01]), NASA([1000.00, 6000.00], [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, 3.65975660E-10, -2.20149458E-14, -1.44922756E+04, 6.04207898E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='Formaldehydeg8/88') species(name='HCO', atoms='H:1 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, 3.30834869E+00]), NASA([1000.00, 6000.00], [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, 3.58077056E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='T5/03') species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, 3.50840930E+00]), NASA([1000.00, 6000.00], [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, 6.01709770E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='RUS79') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, -1.93489550E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='L7/88') #Added data, 20180928. Data from Aramco species(name=u'CH3OCH2O2', atoms='H:5 C:2 O:3', thermo=(NASA([300.00, 1399.00], [ 1.72101041E+00, 3.78155492E-02, -2.89668870E-05, 1.16796117E-08, -1.93234479E-12, -2.05308597E+04, 2.19296296E+01]), NASA([1399.00, 5000.00], [ 1.22024149E+01, 1.19225104E-02, -4.06624713E-06, 6.30079576E-10, -3.65065312E-14, -2.40327175E+04, -3.38665462E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note=u'1/20/11') #20181003 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') #20181003 species(name=u'CH3CO', atoms='H:3 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, 7.86176820E+00]), NASA([1000.00, 6000.00], [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, -1.67575580E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note=u'IU2/03') #20181003 species(name=u'CH3OCH2O2H', atoms='H:6 C:2 O:3', thermo=(NASA([300.00, 1402.00], [ 7.37369081E-01, 4.67410003E-02, -3.73051936E-05, 1.50735309E-08, -2.43781978E-12, -3.73260287E+04, 2.57932851E+01]), NASA([1402.00, 5000.00], [ 1.46617126E+01, 1.20544674E-02, -4.13604704E-06, 6.43721637E-10, -3.74188832E-14, -4.18896186E+04, -4.81293252E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note=u'1/20/11') #20181004 #species(name=u'CH3OCH2O2', # atoms='H:5 C:2 O:3', # thermo=(NASA([300.00, 1399.00], # [ 1.72101041E+00, 3.78155492E-02, -2.89668870E-05, # 1.16796117E-08, -1.93234479E-12, -2.05308597E+04, # 2.19296296E+01]), # NASA([1399.00, 5000.00], # [ 1.22024149E+01, 1.19225104E-02, -4.06624713E-06, # 6.30079576E-10, -3.65065312E-14, -2.40327175E+04, # -3.38665462E+01])), # transport=gas_transport(geom='nonlinear', # diam=4.037, # well_depth=395.0, # dipole=1.3, # rot_relax=1.0), # note=u'1/20/11') #20181004 species(name=u'CH3OCH2O', atoms='H:5 C:2 O:2', thermo=(NASA([300.00, 2012.00], [ 3.25889339E+00, 2.22146359E-02, -7.78556340E-06, -2.41484158E-10, 4.51914496E-13, -1.92377212E+04, 1.23680069E+01]), NASA([2012.00, 5000.00], [ 8.60261845E+00, 1.35772195E-02, -4.84661602E-06, 7.77766193E-10, -4.62633624E-14, -2.13762444E+04, -1.75775023E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note=u'2/9/96THERM') #20181004 species(name=u'CH3OH', atoms='H:4 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05, -7.58372926E-08, 2.80427550E-11, -2.56119736E+04, -8.97330508E-01]), NASA([1000.00, 6000.00], [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06, 5.77448016E-10, -3.42182632E-14, -2.60028834E+04, 5.16758693E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0), note=u'T06/02') ##Added data, 20181003. Data from LLNL species(name=u'CH3O2', atoms='H:3 C:1 O:2', thermo=(NASA([300.00, 1385.00], [ 4.26146906E+00, 1.00873599E-02, -3.21506184E-06, 2.09409267E-10, 4.18339103E-14, -6.84394259E+02, 5.16330320E+00]), NASA([1385.00, 5000.00], [ 5.95787891E+00, 7.90728626E-03, -2.68246234E-06, 4.13891337E-10, -2.39007330E-14, -1.53574838E+03, -4.71963886E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, dipole=1.7, rot_relax=1.0), note=u'7/13/98therm') species(name=u'CH3O2H', atoms='H:4 C:1 O:2', thermo=(NASA([300.00, 1390.00], [ 3.23442817E+00, 1.90129767E-02, -1.13386287E-05, 3.40306653E-09, -4.11830222E-13, -1.77197926E+04, 9.25623949E+00]), NASA([1390.00, 5000.00], [ 8.43117091E+00, 8.06817909E-03, -2.77094921E-06, 4.31332243E-10, -2.50692146E-14, -1.96678771E+04, -1.91170629E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, dipole=1.7, rot_relax=1.0), note=u'7/13/98therm') #from Khare species(name=u'CH2OCH2O2H', atoms='H:5 C:2 O:3', thermo=(NASA([300.00, 1393.00], [ 2.52895507E+00, 4.24128290E-02, -3.73406386E-05, 1.66639333E-08, -2.96443312E-12, -1.44293306E+04, 1.76899251E+01]), NASA([1393.00, 5000.00], [ 1.51191783E+01, 9.23718883E-03, -3.19127505E-06, 4.99114678E-10, -2.91162488E-14, -1.84114867E+04, -4.85706618E+01])), transport=gas_transport(geom='nonlinear', diam=4.624, well_depth=329.4, rot_relax=1.0), note=u'7/20/98THERM') #From Khare species(name=u'HO2CH2OCHO', atoms='H:4 C:2 O:4', thermo=(NASA([300.00, 1387.00], [ 3.47935703E+00, 4.02952392E-02, -3.30109296E-05, 1.34360117E-08, -2.18601580E-12, -5.80629934E+04, 1.52521392E+01]), NASA([1387.00, 5000.00], [ 1.64584298E+01, 8.52683511E-03, -3.04113500E-06, 4.85596908E-10, -2.87316334E-14, -6.23959608E+04, -5.38924139E+01])), transport=gas_transport(geom='nonlinear', diam=4.624, well_depth=329.4, rot_relax=1.0), note=u'8/31/99THERM') ########################################################################################## falloff_reaction('CH3OCH3 (+ M) => CH3 + CH3O (+ M)', kf=[4.380000e+21, -1.57, 83890.0], kf0=[7.520000e+15, 0.0, 42790.0], falloff=Troe(A=0.454, T3=1e-30, T1=2510.0)) reaction('CH3OCH3 + OH => CH3OCH2 + H2O', [6.324000e+06, 2.0, -651.7]) reaction('CH3OCH3 + H => CH3OCH2 + H2', [7.721000e+06, 2.09, 3384.0]) reaction('CH3OCH3 + O => CH3OCH2 + OH', [7.750000e+08, 1.36, 2250.0]) reaction('CH3OCH3 + CH3O2 => CH3OCH2 + CH3O2H', [1.680000e+13, 0.0, 13690.0]) reaction('CH3OCH2 + CH3O2H => CH3OCH3 + CH3O2', [2.287000e+14, -0.8, 7270.0]) reaction('CH3OCH3 + CH3CO => CH3OCH2 + CH3CHO', [7.746000e+11, 0.28, 16980.0]) reaction('CH3OCH3 + CH3O => CH3OCH2 + CH3OH', [6.020000e+11, 0.0, 4074.0]) reaction('CH3OCH3 + O2 => CH3OCH2 + HO2', [4.100000e+13, 0.0, 44910.0]) reaction('CH3OCH2 => CH2O + CH3', [1.600000e+13, 0.0, 25500.0]) reaction('CH3OCH2 + O2 => CH3OCH2O2', [2.000000e+12, 0.0, 0.0]) reaction('CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O', [1.547000e+23, -4.5, 0.0]) reaction('CH3OCH2O2 => CH3OCH2 + O2', [4.439000e+19, -1.59, 36240.0]) reaction('CH3OCH2O2 + CH3CHO => CH3OCH2O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) reaction('CH3OCH2O + OH => CH3OCH2O2H', [2.000000e+13, 0.0, 0.0]) reaction('CH3OCH2O => CH3O + CH2O', [5.180000e+12, -0.13, 19370.0]) reaction('CH3OCH2O2H => CH3OCH2O + OH', [4.384000e+21, -1.94, 41700.0]) reaction('CH3OCH2O2 => CH2OCH2O2H', [2.200000e+09, 0.0, 10846.08]) reaction('CH2OCH2O2H => CH3OCH2O2 ', [2.200000e+09, 0.0, 500]) reaction('CH2OCH2O2H => 2 CH2O + OH', [1.500000e+13, 0.0, 30500.0]) reaction('CH2OCH2O2H + O2 => HO2CH2OCHO + OH', [2.860000e+16, -1.48, 1873.09]) reaction('HO2CH2OCHO => CH2O + CO2 + OH + H', [2.500000e+16, 0.0, 43000.0]) reaction('HO2CH2OCHO => CH2O + CO + 2 OH', [2.500000e+16, 0.0, 38000.0]) three_body_reaction('CH3 + O2 + M => CH3O2 + M', [2.40000E+13, 0, 28812]) reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) reaction('CH3OCH2O2 + CH3OCH3 => CH3OCH2O2H + CH3CO + H2', [2.800000e+12, 0.0, 10600.0]) falloff_reaction('CH3OH (+ M) => CH3 + OH (+ M)', kf=[1.900000e+16, 0.0, 91730.0], kf0=[2.950000e+44, -7.35, 95460.0], efficiencies='H2:2.0 H2O:16.0 CO2:3.0 CO:2.0', falloff=Troe(A=0.414, T3=279.0, T1=5459.0)) ############################ H/C/O ############################# reaction( "H + O2 => OH + O", [1.5E+14, 0, 16800]) reaction( "OH + O => H + O2", [1.20E+13, 0, 690]) reaction( "O + H2 => OH + H", [1.80000E+10, 1, 8826]) reaction( "OH + H => O + H2", [8.00000E+09, 1, 6760]) reaction( "H2 + OH => H2O + H", [1.17000E+09, 1.3, 3626]) reaction( "H2O + H => H2 + OH", [6.0E+09, 1.3, 18588]) reaction( "OH + OH => O + H2O", [6.00000E+08, 1.3, 0]) reaction( "O + H2O => OH + OH", [4.0E+09, 1.3, 17029]) three_body_reaction( "H + O2 + M => HO2 + M", [2.2E+18, -0.8, 0], efficiencies = " CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") reaction( "H + HO2 => OH + OH", [1.50000E+14, 0, 1004]) reaction( "H + HO2 => H2 + O2", [2.50000E+13, 0, 700]) reaction( "OH + HO2 => H2O + O2", [2.00000E+13, 0, 1000]) reaction( "CO + OH => CO2 + H", [1.51000E+07, 1.3, -758]) reaction( "CO2 + H => CO + OH", [1.57000E+09, 1.3, 20400]) falloff_reaction( "CH4 (+ M) => CH3 + H (+ M)", kf = [6.30000E+14, 0, 104000], kf0 = [1.00000E+17, 0, 86000], efficiencies = " CH3OCH3:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") falloff_reaction( "CH3 + H (+ M) => CH4 (+ M)", kf = [5.20000E+12, 0, -1310], kf0 = [8.25000E+14, 0, -19310], efficiencies = " CH3OCH3:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") reaction( "CH4 + H => CH3 + H2", [2.20000E+04, 3, 8750]) reaction( "CH3 + H2 => CH4 + H", [9.57000E+02, 3, 8750]) reaction( "CH4 + OH => CH3 + H2O", [1.60000E+06, 2.1, 2460]) reaction( "CH3 + H2O => CH4 + OH", [3.02000E+05, 2.1, 17422]) reaction( "CH3 + O => CH2O + H", [6.80000E+13, 0, 0]) reaction( "CH2O + H => HCO + H2", [5.0E+13, 0, 3991]) reaction( "CH2O + OH => HCO + H2O", [1.4E+14, 0, 1100]) reaction( "HCO + H => CO + H2", [4.00000E+13, 0, 0]) three_body_reaction( "HCO + M => CO + H + M", [1.60000E+14, 0, 14700]) reaction( "CH3 + O2 => CH3O + O", [3.0E+13, 0, 25652]) reaction( "CH3O + H => CH2O + H2", [2.00000E+13, 0, 0]) three_body_reaction( "CH3O + M => CH2O + H + M", [2.40000E+13, 0, 28812]) reaction( "HO2 + HO2 => H2O2 + O2", [2.0E+14, 0, 0]) three_body_reaction( "H2O2 + M => OH + OH + M", [1.30000E+17, 0, 45500]) three_body_reaction( "OH + OH + M => H2O2 + M", [9.86000E+14, 0, -5070]) reaction( "H2O2 + OH => H2O + HO2", [1.00000E+13, 0, 1800]) reaction( "H2O + HO2 => H2O2 + OH", [2.86000E+13, 0, 32790]) three_body_reaction( "OH + H + M => H2O + M", [2.20000E+22, -2, 0]) three_body_reaction( "H + H + M => H2 + M", [1.80000E+18, -1, 0]) reaction( " CH3 + OH => CH2 + H2O ", [7.6E+06, 2.0, 5000]) reaction( " CH2 + O => CO + H2 ", [3.0E+13, 0, 0]) reaction( " CH2 + OH => CH + H2O ", [1.13E+07, 2.0, 3000]) reaction( " CH + O => CO + H ", [5.7E+13, 0, 0]) reaction( " CH + OH => HCO + H ", [3.0E+13, 0, 0]) reaction( " CH + O2 => HCO + O ", [3.3E+13, 0, 0]) reaction( " CH + CO2 => HCO + CO ", [8.4E+13, 0, 200])