! Reaction Mechanism for C1-C4 Hydrocarbon oxidation including Chemiluminescence and C3 submechanism ! Citation: Kathrotia et al., Appl. Phys. B 107, 3, 571-584 (2012) ! Warnatz, Riedel, IWR, Heidelberg ! Contact: trupti.kathrotia(at)dlr.de ! General Nomenclature: ! P: Primary, S: Secondary, T: Tertiary, A: allyl, I: Iso, N: n, On: 1, Tw: 2 ELEMENTS C H O N AR END SPECIES ! H2-O2 H O O2 OH HO2 H2 H2O H2O2 ! C1 C C2 CO CO2 CH CH2 CH2(S) CH3 CH4 HCO HCCO CH2O CH2OH CH2CO CH2HCO CH2CH2OH CH3O CH3O2 CH3OH CH3O2H CH3HCO CH3CHOH CH3CO ! C2 C2H C2H2 C2H3 C2H4 C2H5 C2H6 C2H5O C2H5OH ! C3 C3H2 C3H3 PC3H4 AC3H5 C3H6 IC3H7 NC3H7 C3H8 ! C4 C4H2 C4H6 C4H7 I-C4H7 I-C4H8 On-C4H8 Tw-C4H8 C-2-C4H8 I-C4H9 PC4H9 SC4H9 T-C4H9 C4H10 I-C4H10 !Species specific to Chemiluminescence and C3 subpart OH* CH(A) CH(B) !CH* A- and B-states C2* C2O C3 C3H !only needed for CH*, C2* ! Inerts AR N2 END THERMO ALL 200.00 1000.00 6000.00 H H 1 G 200.00 6000.00 1000.00 1 ! L 6/94 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 O O 1 G 200.00 6000.00 1000.00 1 ! L 1/90 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 O2 O 2 G 200.00 6000.00 1000.00 1 ! RUS 89 3.66096083E+00 6.56365523E-04-1.41149485E-07 2.05797658E-11-1.29913248E-15 2 -1.21597725E+03 3.41536184E+00 3.78245636E+00-2.99673415E-03 9.84730200E-06 3 -9.68129508E-09 3.24372836E-12-1.06394356E+03 3.65767573E+00 4 OH H 1O 1 G 200.00 6000.00 1000.00 1 ! IU3/03 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 HO2 H 1O 2 G 200.00 5000.00 1000.00 1 ! T 1/09 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 4 H2 H 2 G 200.00 6000.00 1000.00 1 ! RUS 78 2.93283050E+00 8.26598020E-04-1.46400570E-07 1.54098510E-11-6.88796150E-16 2 -8.13055820E+02-1.02431640E+00 2.34430290E+00 7.98042480E-03-1.94779170E-05 3 2.01569670E-08-7.37602890E-12-9.17924130E+02 6.83002180E-01 4 H2O H 2O 1 G 200.00 6000.00 1000.00 1 ! L 5/89 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 H2O2 H 2O 2 G 200.00 6000.00 1000.00 1 ! T 8/03 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 4 C C 1 G 200.00 6000.00 1000.00 1 ! L 7/88 2.60558300E+00-1.95934340E-04 1.06737220E-07-1.64239400E-11 8.18705800E-16 2 8.54117420E+04 4.19238680E+00 2.55423950E+00-3.21537720E-04 7.33792230E-07 3 -7.32234870E-10 2.66521440E-13 8.54426810E+04 4.53130850E+00 4 C2 C 2 G 200.00 6000.00 1000.00 1 ! T05/09 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 4 CO C 1O 1 G 200.00 6000.00 1000.00 1 ! RUS 79 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 CO2 C 1O 2 G 200.00 6000.00 1000.00 1 ! L 7/88 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 CH C 1H 1 G 200.00 6000.00 1000.00 1 ! IU3/03 2.52093690E+00 1.76536390E-03-4.61476600E-07 5.92896750E-11-3.34745010E-15 2 7.09948780E+04 7.40518290E+00 3.48975830E+00 3.24321600E-04-1.68997510E-06 3 3.16284200E-09-1.40618030E-12 7.06607550E+04 2.08428410E+00 4 CH2 C 1H 2 G 200.00 6000.00 1000.00 1 ! CH2(T) IU3/03 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4 CH2(S) C 1H 2 G 200.00 6000.00 1000.00 1 ! CH2(S) IU3/03 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 4 CH3 C 1H 3 G 200.00 6000.00 1000.00 1 ! IU0702 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4 CH4 C 1H 4 G 200.00 6000.00 1000.00 1 ! g 8/99 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00 4 HCO C 1H 1O 1 G 200.00 6000.00 1000.00 1 ! HCO T 5/03 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 4 HCCO C 2H 1O 1 G 200.00 6000.00 1000.00 1 ! T 4/09 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 4 CH2O C 1H 2O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 3.16948070E+00 6.19327420E-03-2.25059810E-06 3.65982450E-10-2.20154100E-14 2 -1.44784250E+04 6.04235330E+00 4.79370360E+00-9.90815180E-03 3.73214590E-05 3 -3.79279020E-08 1.31770150E-11-1.43089550E+04 6.02887020E-01 4 CH2OH C 1H 3O 1 G 200.00 6000.00 1000.00 1 ! IU2/03 5.09312037E+00 5.94758550E-03-2.06496524E-06 3.23006703E-10-1.88125052E-14 2 -4.05813228E+03-1.84690613E+00 4.47832317E+00-1.35069687E-03 2.78483707E-05 3 -3.64867397E-08 1.47906775E-11-3.52476728E+03 3.30911984E+00 4 CH2CO C 2H 2O 1 G 200.00 6000.00 1000.00 1 ! T 6/94 5.75779010E+00 6.34965070E-03-2.25844070E-06 3.62084620E-10-2.15690300E-14 2 -7.97861130E+03-6.10640370E+00 2.14011650E+00 1.80883680E-02-1.73242160E-05 3 9.27674770E-09-1.99150110E-12-7.04305090E+03 1.21986990E+01 4 CH2HCO C 2H 3O 1 G 300.00 5000.00 1000.00 1 ! CH2HCO T04/83 5.97566990E+00 8.13059140E-03-2.74362450E-06 4.07030410E-10-2.17601710E-14 2 4.90321780E+02-5.03208790E+00 3.40906240E+00 1.07385740E-02 1.89149250E-06 3 -7.15858310E-09 2.86738510E-12 1.52147660E+03 9.57145350E+00 4 CH2CH2OH C 2H 5O 1 G 200.00 6000.00 1000.00 1 ! Radical T12/01 7.02824536E+00 1.20037746E-02-4.21306455E-06 6.69471213E-10-3.96371893E-14 2 -5.92493321E+03-9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 3 -4.26953487E-08 1.78878934E-11-4.71446256E+03 6.38921206E+00 4 CH3O C 1H 3O 1 G 200.00 6000.00 1000.00 1 ! IU1/03 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 4 CH3O2 C 1H 3O 2 G 200.00 6000.00 1000.00 1 ! T04/02 5.92505819E+00 9.00194542E-03-3.24254309E-06 5.24362718E-10-3.14263003E-14 2 -1.53258958E+03-4.93669747E+00 4.76597792E+00-3.51077148E-03 4.54394152E-05 3 -5.66763729E-08 2.21591482E-11-4.82401289E+02 4.76095141E+00 4 CH3OH C 1H 4O 1 G 200.00 6000.00 1000.00 1 ! T06/02 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01 4 CH3O2H C 1H 4O 2 G 200.00 6000.00 1000.00 1 ! CH4O2 A 7/05 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01 4 CH3HCO C 2H 4O 1 G 200.00 6000.00 1000.00 1 ! CH3HCO L 8/88 5.40411080E+00 1.17230590E-02-4.22631370E-06 6.83724510E-10-4.09848630E-14 2 -2.25931220E+04-3.48079170E+00 4.72945950E+00-3.19328580E-03 4.75349210E-05 3 -5.74586110E-08 2.19311120E-11-2.15728780E+04 4.10301590E+00 4 ! CH3*CHOH RADICAL T10/04 CH3CHOH C 2H 5O 1 G 200.00 6000.00 1000.00 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.37900432E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.20503939E+03 8.01675700E+00 4 CH3CO C 2H 3O 1 G 200.00 6000.00 1000.00 1 ! IU2/03 5.31371650E+00 9.17377930E-03-3.32203860E-06 5.39474560E-10-3.24523680E-14 2 -3.64504140E+03-1.67575580E+00 4.03587050E+00 8.77294870E-04 3.07100100E-05 3 -3.92475650E-08 1.52968690E-11-2.68207380E+03 7.86176820E+00 4 C2H C 2H 1 G 200.00 6000.00 1000.00 1 ! T07/00 3.66459586E+00 3.82189487E-03-1.36509398E-06 2.13253692E-10-1.23098939E-14 2 6.72238503E+04 3.91355399E+00 2.90180321E+00 1.32859725E-02-2.80508233E-05 3 2.89300812E-08-1.07446930E-11 6.71171170E+04 6.17234595E+00 4 C2H2 C 2H 2 G 200.00 6000.00 1000.00 1 ! g 1/91 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 4 C2H3 C 2H 3 G 200.00 6000.00 1000.00 1 ! ATcT/A 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 4 C2H4 C 2H 4 G 200.00 6000.00 1000.00 1 ! g 1/00 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 4 C2H5 C 2H 5 G 200.00 6000.00 1000.00 1 ! IU1/07 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 4 C2H6 C 2H 6 G 200.00 6000.00 1000.00 1 ! g 8/88 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00 4 C2H5O C 2H 5O 1 G 200.00 6000.00 1000.00 1 ! CH3OCH2 A10/04 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 4 C2H5OH C 2H 6O 1 G 200.00 6000.00 1000.00 1 ! L 8/88 6.56243650E+00 1.52042220E-02-5.38967950E-06 8.62250110E-10-5.12897870E-14 2 -3.15256210E+04-9.47302020E+00 4.85869570E+00-3.74017260E-03 6.95553780E-05 3 -8.86547960E-08 3.51688350E-11-2.99961320E+04 4.80185450E+00 4 C3H2 C 3H 2 G 200.00 6000.00 1000.00 1 ! H2C*-CC* T12/00 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 4 C3H3 C 3H 3 G 200.00 6000.00 1000.00 1 ! PROPARGYL T 6/09 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.72008859E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 3.83979206E+04 1.52058598E+01 4 PC3H4 C 3H 4 G 200.00 6000.00 1000.00 1 ! ALLENE L 8/89 6.31687220E+00 1.11337280E-02-3.96293780E-06 6.35642380E-10-3.78755400E-14 2 2.01174950E+04-1.09957660E+01 2.61304450E+00 1.21225750E-02 1.85398800E-05 3 -3.45251490E-08 1.53350790E-11 2.15415670E+04 1.02261390E+01 4 AC3H5 C 3H 5 G 200.00 6000.00 1000.00 1 ! ALLYL T 9/96 7.00945680E+00 1.31066290E-02-4.65334420E-06 7.45143230E-10-4.43500510E-14 2 1.64129090E+04-1.39461140E+01 1.46980360E+00 1.90343650E-02 1.44804250E-05 3 -3.54686520E-08 1.66475940E-11 1.83258310E+04 1.67241140E+01 4 C3H6 C 3H 6 G 200.00 6000.00 1000.00 1 ! propylene g 2/00 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 4 IC3H7 C 3H 7 G 200.00 6000.00 1000.00 1 ! i-propyl A 5/05 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 4 NC3H7 C 3H 7 G 200.00 6000.00 1000.00 1 ! n-propyl A 5/05 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 4 C3H8 C 3H 8 G 200.00 6000.00 1000.00 1 ! g 2/00 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00 4 C4H2 C 4H 2 G 200.00 6000.00 1000.00 1 ! butadiyne T07/04 8.68978130E+00 6.69732229E-03-2.34774865E-06 3.72759231E-10-2.20554548E-14 2 5.19942624E+04-2.20010465E+01-5.84768273E-01 5.33506727E-02-9.50805952E-05 3 8.37959674E-08-2.80912179E-11 5.36111160E+04 2.09878997E+01 4 C4H6 C 4H 6 G 200.00 6000.00 1000.00 1 ! 13butadienT05/04 7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2 9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 4 ! N-C4H7 IWRalt A 8/83 C4H7 C 4H 7 G 300.00 3000.00 1000.00 1 5.44066200E+00 2.74460300E-02-1.36549600E-05 3.34035200E-09-3.29005000E-13 2 1.90371200E+04-2.87596500E+00 9.27815100E+00-2.95630500E-02 1.63286600E-04 3 -2.00057600E-07 7.93460500E-11 1.96381300E+04-1.29655300E+01 4 ! 2-methyl-2-allyl ME-ALL T05/04 I-C4H7 C 4H 7 G 200.00 6000.00 1000.00 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 4 I-C4H8 C 4H 8 G 200.00 6000.00 1000.00 1 ! Isobuten T05/09 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00 4 On-C4H8 C 4H 8 G 300.00 5000.00 1000.00 1 ! 1-C4H8 T 6/83 2.05358410E+00 3.43505070E-02-1.58831970E-05 3.30896620E-09-2.53610450E-13 2 -2.13972310E+03 1.55563600E+01 1.18113800E+00 3.08533800E-02 5.08652470E-06 3 -2.46548880E-08 1.11101930E-11-1.79040040E+03 2.10756390E+01 4 ! 2-Butene trans T 5/09 Tw-C4H8 C 4H 8 G 200.00 6000.00 1000.00 1 7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2 -5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3 -8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01 4 C-2-C4H8 C 4H 8 G 200.00 6000.00 1000.00 1 ! 2-Butene cis T 5/09 7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2 -5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3 -1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00 4 ! isobutyl rad i-butyl T 6/04 I-C4H9 C 4H 9 G 200.00 6000.00 1000.00 1 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 4 PC4H9 C 4H 9 G 200.00 6000.00 1000.00 1 ! n-butyl T 7/04 8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2 5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 4 SC4H9 C 4H 9 G 200.00 6000.00 1000.00 1 ! s-butyl T 6/04 7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2 4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 4 T-C4H9 C 4H 9 G 200.00 6000.00 1000.00 1 ! t-butyl T 6/04 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 4 C4H10 C 4H 10 G 200.00 6000.00 1000.00 1 ! n-butane g12/00 9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2 -2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3 -1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00 4 I-C4H10 C 4H 10 G 200.00 6000.00 1000.00 1 ! isobutane g 8/00 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00 4 OH* H 1O 1 G 200.00 6000.00 1000.00 1 ! 2SigmaATcTA 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 4 CH(A) C 1H 1 G 200.00 6000.00 1000.00 1 ! DEG7/08 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 4 CH(B) C 1H 1 G 200.00 6000.00 1000.00 1 ! DEG7/08 3.10123129E+00 1.48670484E-03-3.88548896E-07 1.04667880E-10-4.71283513E-15 2 1.08312371E+05 3.30360492E+00 3.69510692E+00-1.80505435E-03 5.03652887E-06 3 -3.23608801E-09 6.08848851E-13 1.08268493E+05 7.40672572E-01 4 C2* C 2 G 300.00 5000.00 1000.00 1 ! 121286 4.13597900E+00 6.53161800E-05 1.83709900E-07-5.29508500E-11 4.71213700E-15 2 1.33059778E+05 7.47292300E-01 6.99604500E+00-7.40060200E-03 3.23470400E-06 3 4.80253500E-09-3.29591800E-12 1.32361928E+05-1.38622700E+01 4 C2O C 2O 1 G 200.00 5000.00 1000.00 1 ! T 7/08 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 4.45363907E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 4.51328492E+04 8.89759099E+00 4 C3 C 3 G 200.00 6000.00 1000.00 1 ! singlet T04/09 4.80363533E+00 2.14513832E-03-1.07293374E-06 2.60738413E-10-2.01634398E-14 2 9.72408769E+04 3.89374482E-01 5.43290497E+00-4.46759757E-03 1.49323279E-05 3 -1.47954918E-08 5.01427143E-12 9.73400585E+04-1.58722640E+00 4 C3H C 3H 1 G 200.00 6000.00 1000.00 1 ! l HCCC A 7/05 6.14184491E+00 3.39661013E-03-1.21915444E-06 1.97782838E-10-1.18312807E-14 2 8.44225753E+04-6.44480148E+00 3.34917187E+00 1.65822626E-02-2.77115653E-05 3 2.51382364E-08-8.85285352E-12 8.49863168E+04 6.80362439E+00 4 AR AR 1 G 200.00 6000.00 1000.00 1 ! L 6/88 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967490E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967490E+00 4 N2 N 2 G 200.00 6000.00 1000.00 1 ! G 8/02 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 4 END TRANSPORT ALL H 0 145.000 2.050 0.000 0.000 0.000 O 0 80.000 2.750 0.000 0.000 0.000 O2 1 107.400 3.458 0.000 1.600 3.800 OH 1 80.000 2.750 0.000 0.000 0.000 HO2 2 107.400 3.458 0.000 0.000 3.800 H2 1 38.000 2.920 0.000 0.790 280.000 H2O 2 572.400 2.605 1.844 0.000 2.100 H2O2 2 107.400 3.458 0.000 0.000 3.800 C 0 80.000 2.750 0.000 0.000 0.000 C2 1 209.000 4.100 0.000 0.000 2.500 CO 1 98.100 3.650 0.000 1.950 1.800 CO2 1 244.000 3.763 0.000 2.650 2.100 CH 1 80.000 2.750 0.000 0.000 0.000 CH2 1 141.400 3.746 0.000 0.000 13.000 CH2(S) 1 141.400 3.746 0.000 0.000 13.000 CH3 2 141.400 3.746 0.000 0.000 13.000 CH4 2 141.400 3.746 0.000 2.600 13.000 HCO 2 498.000 3.590 0.000 0.000 0.000 HCCO 2 436.000 3.970 0.000 0.000 2.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 CH2OH 2 417.000 3.690 1.700 0.000 2.000 CH2CO 2 436.000 3.970 0.000 0.000 2.000 CH2HCO 2 436.000 3.970 0.000 0.000 2.000 CH2CH2OH 2 417.000 3.690 1.700 0.000 2.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH3O2 2 244.000 3.763 0.000 2.650 2.100 CH3OH 2 417.000 3.690 1.700 0.000 2.000 CH3O2H 2 417.000 3.690 1.700 0.000 2.000 CH3HCO 2 436.000 3.970 0.000 0.000 2.000 CH3CHOH 2 417.000 3.690 1.700 0.000 2.000 CH3CO 2 436.000 3.970 0.000 0.000 2.000 C2H 1 209.000 4.100 0.000 0.000 2.500 C2H2 1 209.000 4.100 0.000 0.000 2.500 C2H3 2 209.000 4.100 0.000 0.000 2.500 C2H4 2 243.000 4.050 0.000 0.000 2.000 C2H5 2 246.000 4.320 0.000 0.000 2.000 C2H6 2 246.000 4.320 0.000 0.000 2.000 C2H5O 2 417.000 3.690 1.700 0.000 2.000 C2H5OH 2 417.000 3.690 1.700 0.000 2.000 C3H2 1 373.300 4.424 0.000 0.000 1.000 C3H3 1 373.300 4.424 0.000 0.000 1.000 PC3H4 1 373.300 4.424 0.000 0.000 1.000 AC3H5 1 373.300 4.424 0.000 0.000 1.000 C3H6 2 373.300 4.424 0.000 0.000 1.000 IC3H7 2 266.800 4.982 0.000 0.000 1.000 NC3H7 2 266.800 4.982 0.000 0.000 1.000 C3H8 2 266.800 4.982 0.000 0.000 1.000 C4H2 1 357.000 5.180 0.000 0.000 1.000 C4H6 2 357.000 5.176 0.000 0.000 1.000 C4H7 2 266.800 4.982 0.000 0.000 1.000 I-C4H7 2 266.800 4.982 0.000 0.000 1.000 I-C4H8 2 357.000 5.176 0.000 0.000 1.000 On-C4H8 2 357.000 5.176 0.000 0.000 1.000 Tw-C4H8 2 357.000 5.176 0.000 0.000 1.000 C-2-C4H8 2 357.000 5.176 0.000 0.000 1.000 I-C4H9 2 357.000 5.176 0.000 0.000 1.000 PC4H9 2 357.000 5.176 0.000 0.000 1.000 SC4H9 2 357.000 5.176 0.000 0.000 1.000 T-C4H9 2 357.000 5.176 0.000 0.000 1.000 C4H10 2 531.400 4.687 0.000 0.000 1.000 I-C4H10 2 330.100 5.278 0.000 0.000 1.000 OH* 1 80.000 2.750 0.000 0.000 0.000 CH(A) 1 80.000 2.750 0.000 0.000 0.000 CH(B) 1 80.000 2.750 0.000 0.000 0.000 C2* 1 209.000 4.100 0.000 0.000 2.500 C2O 1 232.400 3.828 0.000 0.000 1.000 C3 1 209.000 4.100 0.000 0.000 2.500 C3H 1 373.300 4.424 0.000 0.000 1.000 AR 0 136.500 3.330 0.000 0.000 0.000 N2 1 97.530 3.621 0.000 1.760 4.000 END REACTIONS KJOULES/MOLE MOLES !****************************************** !**** 01. H2-O2 React. (no HO2, H2O2) !****************************************** O2 + H = OH + O 2.065E+14 -0.097 62.853 H2 + O = OH + H 3.818E+12 0.000 33.256 DUPLICATE !**** BEGIN DUPLICATE REACTION H2 + O = OH + H 1.025E+15 0.000 80.230 DUPLICATE !**** END DUPLICATE REACTION H2 + OH = H2O + H 2.168E+08 1.520 14.466 OH + OH = H2O + O 3.348E+04 2.420 -8.064 H + H + M = H2 + M 1.015E+17 -0.600 0.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / O + O + M = O2 + M 5.400E+13 0.000 -7.400 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H + OH + M = H2O + M 5.560E+22 -2.000 0.000 H2 /1.0 /H2O /2.55 /O2 /0.4 /AR /0.15 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / !****************************************** !**** 02. HO2 Formation/Consumption !****************************************** H + O2 (+M) = HO2 (+M) 1.746E+17 0.000 0.000 LOW / 2.367E+19 -1.200 0.0 / TROE / 0.5 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.29 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / HO2 + H = OH + OH 4.457E+14 0.000 5.819 HO2 + H = H2 + O2 1.054E+14 0.000 8.563 HO2 + H = H2O + O 1.445E+12 0.000 0.000 HO2 + O = OH + O2 1.626E+13 0.000 -1.862 HO2 + OH = H2O + O2 9.275E+15 0.000 73.246 !****************************************** !**** 03. H2O2 Formation/Consumption !****************************************** HO2 + HO2 = H2O2 + O2 4.220E+14 0.000 50.140 DUPLICATE !**** BEGIN DUPLICATE REACTION HO2 + HO2 = H2O2 + O2 1.325E+11 0.000 -6.820 DUPLICATE !**** END DUPLICATE REACTION OH + OH (+M) = H2O2 (+M) 1.566E+13 0.000 0.000 LOW / 5.980E+19 -0.8 0.0 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H2O2 + H = H2 + HO2 1.686E+12 0.000 15.713 H2O2 + H = H2O + OH 1.024E+13 0.000 14.970 H2O2 + O = OH + HO2 4.216E+11 0.000 16.628 H2O2 + O = H2O + O2 4.216E+11 0.000 16.628 H2O2 + OH = H2O + HO2 1.640E+18 0.000 123.047 DUPLICATE !**** BEGIN DUPLICATE REACTION H2O2 + OH = H2O + HO2 1.920E+12 0.000 1.787 DUPLICATE !**** END DUPLICATE REACTION !****************************************** !**** 04. CO REACTIONS !****************************************** CO + O + M = CO2 + M 1.540E+15 0.000 12.560 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CO + OH = CO2 + H 1.005E+13 0.000 66.927 DUPLICATE !**** BEGIN DUPLICATE REACTION CO + OH = CO2 + H 9.034E+11 0.000 19.120 DUPLICATE !**** BEGIN DUPLICATE REACTION CO + OH = CO2 + H 1.012E+11 0.000 0.249 DUPLICATE !**** END DUPLICATE REACTION CO + HO2 = CO2 + OH 1.500E+14 0.000 98.700 CO + O2 = CO2 + O 2.500E+12 0.000 200.000 !****************************************** !**** 05. C Reactions !****************************************** CH + H = C + H2 5.000E+14 0.000 0.000 C + O2 = CO + O 6.023E+13 0.000 2.660 !***************************************** !**** 06. CH Reactions !****************************************** CH + O = CO + H 4.000E+13 0.000 0.000 CH + OH = HCO + H 3.000E+13 0.000 0.000 CH + O2 = HCO + O 1.686E+13 0.000 0.000 CH + CO (+M) = HCCO (+M) 1.024E+15 -0.400 0.000 LOW / 3.790E+00 -2.5 0.0 / TROE / 0.60 0.0 0.0 0.0 / H2 /1.0 /H2O /2.55 /O2 /0.4 /AR /0.15 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH + CO2 = HCO + CO 6.384E+07 1.510 -2.993 CH + H2O = CH2O + H 4.577E+16 -1.420 0.000 CH + H2O = CH2 + OH 4.577E+16 -1.420 0.000 !****************************************** !**** 07. HCO REACTIONS !****************************************** HCO + M = CO + H + M 1.135E+14 0.000 65.015 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / HCO + H = CO + H2 9.034E+13 0.000 0.000 HCO + O = CO + OH 3.011E+13 0.000 0.000 HCO + O = CO2 + H 3.011E+13 0.000 0.000 HCO + OH = CO + H2O 1.084E+14 0.000 0.000 HCO + O2 = CO + HO2 7.588E+12 0.000 1.696 HCO + HCO = CH2O + CO 3.000E+13 0.000 0.000 !****************************************** !**** 08. CH2 Reactions !****************************************** CH2 + H = CH + H2 1.204E+14 0.000 0.000 CH2 + O =>CO + H + H 1.228E+14 0.000 2.244 CH2 + O = CO + H2 8.191E+13 0.000 2.244 CH2 + O2 = CO + OH + H 1.806E+12 0.000 0.000 CH2 + O2 = CO2 + H2 1.806E+12 0.000 0.000 CH2 + CH2 = C2H2 + H2 1.806E+14 0.000 49.884 CH2 + CH2 = C2H2 + H + H 1.626E+15 0.000 49.884 CH2 + CH3 = C2H4 + H 7.227E+13 0.000 0.000 CH2(S) + M = CH2 + M 6.023E+12 0.000 0.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2(S) + H2 = CH3 + H 1.260E+16 -0.560 66.500 CH2(S) + O2 = CO + OH + H 3.100E+13 0.000 0.000 !****************************************** !**** 09. CH2O Reactions !****************************************** CH2O + M = HCO + H + M 4.872E+15 0.000 316.348 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2O + M = CO + H2 + M 2.830E+15 0.000 266.962 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2O + H = HCO + H2 4.095E+08 1.470 10.226 CH2O + O = HCO + OH 4.155E+11 0.570 11.556 CH2O + OH = HCO + H2O 1.391E+13 0.000 2.527 CH2O + HO2 = HCO + H2O2 4.095E+04 2.500 42.734 CH2O + O2 = HCO + HO2 2.439E+05 2.500 152.562 CH2O + CH3 = HCO + CH4 3.192E+01 3.360 18.041 !****************************************** !**** 10. CH2OH Reactions !****************************************** CH2OH (+M) = CH2O + H (+M) 2.800E+14 -0.730 137.306 LOW / 1.500E+34 -5.39 151.456 / TROE / 0.96 67.2 1855.0 7543.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2OH + H = CH2O + H2 2.445E+13 0.000 0.000 CH2OH + H = CH3 + OH 1.048E+13 0.000 0.000 CH2OH + O2 = CH2O + HO2 2.891E+16 -1.500 0.000 DUPLICATE !**** BEGIN DUPLICATE REACTION CH2OH + O2 = CH2O + HO2 7.227E+13 0.000 15.630 DUPLICATE !**** END DUPLICATE REACTION !****************************************** !**** 11. CH3 Reactions !****************************************** CH3 + M = CH2 + H + M 2.922E+16 0.000 379.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + M = CH + H2 + M 1.892E+16 0.000 355.839 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + O = CH2O + H 6.745E+13 0.000 0.000 CH3 + OH =>CH3O + H 1.204E+10 0.000 58.114 CH3 + OH = CH2(S) + H2O 3.000E+13 0.000 11.640 CH3 + OH (+M) = CH3OH (+M) 4.336E+15 -0.790 0.000 LOW / 1.098E+38 -6.21 5.578 / TROE / 0.250 210.0 1434.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + HO2 = CH3O + OH 1.600E+13 0.000 0.000 CH3 + O2 = CH2O + OH 6.860E+01 2.860 40.870 CH3 + O2 =>O + CH3O 1.990E+18 -1.570 122.300 CH3 + O2 (+M) = CH3O2 (+M) 7.829E+08 1.200 0.000 LOW / 1.554E+26 -3.3 0.0 / TROE / 0.36 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + CO (+M) = CH3CO (+M) 5.058E+11 0.000 28.770 LOW / 3.109E+14 0.000 15.88 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + CH2(S) = C2H4 + H 7.227E+13 0.000 0.000 CH3 + CH3 (+M) = C2H6 (+M) 3.610E+13 0.000 0.000 LOW / 3.630E+41 -7.000 11.60 / TROE / 0.620 73.0 1180.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / !****************************************** !**** 12. CH3O Reactions !****************************************** CH3O (+M) = CH2O + H (+M) 6.800E+13 0.000 109.490 LOW / 4.660E+25 -3.0 101.68 / TROE / 0.45 0 0 0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3O + H =>CH3 + OH 1.626E+13 0.000 2.494 CH3O + H = CH2O + H2 3.794E+13 0.000 2.494 CH3O + O =>O2 + CH3 1.129E+13 0.000 0.000 CH3O + O = OH + CH2O 3.764E+12 0.000 0.000 CH3O + OH = CH2O + H2O 1.810E+13 0.000 0.000 CH3O + O2 = CH2O + HO2 2.168E+10 0.000 7.300 CH3O + CH2O = CH3OH + HCO 1.150E+11 0.000 5.200 !****************************************** !**** 13. CH3O2 Reactions !****************************************** CH3O2 + HO2 = CH3O2H + O2 2.276E+11 0.000 -6.235 CH3O2 + CH3 = CH3O + CH3O 1.500E+13 0.000 -5.000 CH3O2 + CH3O2 =>CH2O + CH3OH + O2 3.426E+10 0.000 -3.242 CH3O2 + CH3O2 =>CH3O + CH3O + O2 2.288E+10 0.000 -3.242 CH3O2 + H2O2 = CH3O2H + HO2 2.400E+12 0.000 41.800 CH3O2 + CH2O = CH3O2H + HCO 1.300E+11 0.000 37.700 CH3O2 + CH4 = CH3O2H + CH3 1.810E+11 0.000 77.800 CH3O2 + CH3OH = CH3O2H + CH2OH 1.810E+11 0.000 57.700 !****************************************** !**** 14. CH4 Reactions !****************************************** CH4 (+M) = CH3 + H (+M) 1.445E+40 0.000 439.000 LOW / 4.698E+47 -8.2 492.180 / TROE / 0.0 1350.0 1.0 7834.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / CH4 + H = H2 + CH3 6.143E+05 2.500 40.115 CH4 + O = OH + CH3 4.396E+05 2.500 27.519 CH4 + OH = H2O + CH3 1.367E+06 2.180 11.223 CH4 + HO2 = H2O2 + CH3 4.697E+04 2.500 87.879 CH4 + O2 = CH3 + HO2 4.878E+05 2.500 219.240 CH4 + CH = C2H4 + H 1.325E+16 -0.940 0.241 CH4 + CH2 = CH3 + CH3 8.400E+12 0.000 -2.078 !****************************************** !**** 15. CH3OH Reactions !****************************************** CH3OH + H = CH2OH + H2 2.746E+09 1.240 18.789 CH3OH + H = CH3O + H2 6.866E+08 1.240 18.789 CH3OH + O = CH2OH + OH 1.975E+13 0.000 22.198 CH3OH + O = CH3O + OH 4.938E+12 0.000 22.198 CH3OH + OH = CH2OH + H2O 5.273E+06 1.920 -1.197 CH3OH + OH = CH3O + H2O 9.300E+05 1.920 -1.197 CH3OH + HO2 = CH2OH + H2O2 6.200E+12 0.000 81.100 CH3OH + O2 = HO2 + CH2OH 2.050E+13 0.000 189.100 CH3OH + CH3 = CH4 + CH2OH 9.937E+00 3.450 33.422 CH3OH + CH3 = CH4 + CH3O 2.017E+01 3.450 33.422 CH3OH + CH3O = CH2OH + CH3OH 1.500E+12 0.000 29.300 CH3OH + CH2O =>CH3O + CH3O 1.530E+12 0.000 333.200 !****************************************** !**** 16. CH3O2H Reactions !****************************************** CH3O2H = CH3O + OH 6.000E+14 0.000 177.100 CH3O2H + O = OH + CH3O2 2.469E+13 0.000 19.953 CH3O2H + OH = H2O + CH3O2 1.084E+12 0.000 -1.829 !**************************************************************************** !**** C2 HYDROCARBONS OXIDATION !**************************************************************************** !****************************************** !**** 17. C2H REACTIONS !****************************************** C2H + O = CO + CH 5.962E+13 0.000 0.000 C2H + O2 = HCO + CO 1.000E+15 -0.350 0.000 C2H + O2 = H + CO + CO 1.920E+15 -0.350 0.000 C2H + O2 = CO2 + CH 8.150E+12 -0.350 0.000 C2H + O2 = HCCO + O 8.150E+12 -0.350 0.000 C2H + CH4 = C2H2 + CH3 2.168E+10 0.940 2.726 !****************************************** !**** 18. HCCO REACTIONS !****************************************** HCCO + H = CH2 + CO 1.060E+13 0.000 0.000 HCCO + O =>CO + CO + H 1.527E+14 0.000 0.000 HCCO + CH2 = C2H3 + CO 3.000E+13 0.000 0.000 !****************************************** !**** 19. C2H2 REACTIONS !****************************************** C2H2 + M = C2H + H + M 3.600E+16 0.000 446.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H2 + H = C2H + H2 5.010E+10 1.640 126.788 C2H2 + O = CH2 + CO 1.480E+08 1.400 9.228 C2H2 + O = HCCO + H 9.395E+08 1.400 9.228 C2H2 + OH = H2O + C2H 2.420E+14 0.000 56.540 C2H2 + O2 = HCCO + OH 5.000E+07 1.500 126.000 C2H2 + C2H = C4H2 + H 7.829E+13 0.000 0.000 !****************************************** !**** 20. CH2CO REACTIONS !****************************************** CH2CO + M = CH2 + CO + M 1.000E+16 0.000 248.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2CO + H = CH3 + CO 3.252E+10 0.850 11.889 CH2CO + O = CH2O + CO 3.613E+11 0.000 5.653 CH2CO + O =>HCO + H + CO 1.806E+11 0.000 5.653 CH2CO + O = HCO + HCO 1.806E+11 0.000 5.653 CH2CO + OH = CH3 + CO2 6.239E+11 0.000 4.240 CH2CO + OH = CH2O + HCO 3.370E+10 0.000 4.240 !****************************************** !**** 21. C2H3 REACTIONS !****************************************** C2H3 (+M) = C2H2 + H (+M) 7.800E+08 1.620 155.056 LOW / 3.237E+27 -3.40 149.818 / TROE / 0.350 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H3 + H = C2H2 + H2 4.216E+13 0.000 0.000 C2H3 + O = C2H2 + OH 3.011E+13 0.000 0.000 C2H3 + O = CH3 + CO 3.011E+13 0.000 0.000 C2H3 + O = HCO + CH2 3.011E+13 0.000 0.000 C2H3 + OH = C2H2 + H2O 5.000E+12 0.000 0.000 C2H3 + O2 = CH2O + HCO 7.708E+12 0.000 -0.997 C2H3 + O2 = CH2HCO + O 8.149E+12 0.000 -1.039 C2H3 + O2 = C2H2 + HO2 4.650E+11 0.000 -1.039 !****************************************** !**** 22. CH3CO REACTIONS !****************************************** CH3CO + H = CH2CO + H2 2.000E+13 0.000 0.000 !****************************************** !**** 23. CH2CHO REACTIONS !****************************************** CH2HCO + H = CH2CO + H2 2.000E+13 0.000 0.000 !****************************************** !**** 24. C2H4 REACTIONS !****************************************** C2H4 + M = C2H2 + H2 + M 2.920E+17 1.000 327.488 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + M = C2H3 + H + M 7.399E+17 0.000 404.060 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + H (+M) =>C2H5 (+M) 3.975E+09 1.280 5.400 LOW / 1.178E+19 0.000 3.20 / TROE / 0.760 40.0 1025.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + H = C2H3 + H2 2.348E+02 3.620 47.140 C2H4 + O = CH2HCO + H 4.743E+06 1.880 0.764 C2H4 + O = HCO + CH3 8.131E+06 1.880 0.764 C2H4 + O = CH2CO + H2 6.770E+05 1.880 0.764 C2H4 + OH = C2H3 + H2O 6.480E+12 0.000 24.900 C2H4 + CH = PC3H4 + H 1.325E+14 0.000 -1.440 C2H4 + CH2(S) = C3H6 7.240E+13 0.000 0.000 C2H4 + CH3 = C2H3 + CH4 6.023E+07 1.560 69.600 !****************************************** !**** 25. CH3CHO REACTIONS !****************************************** CH3HCO (+M) = CH3 + HCO (+M) 2.100E+16 0.000 341.996 LOW / 7.829E+17 0.0 341.996 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3HCO + H = CH3CO + H2 2.047E+09 1.160 10.059 CH3HCO + H = CH2HCO + H2 2.047E+09 1.160 10.059 CH3HCO + O = CH3CO + OH 5.258E+12 0.000 7.600 CH3HCO + O = CH2HCO + OH 5.842E+11 0.000 7.600 CH3HCO + OH = CH3CO + H2O 2.688E+08 1.350 -6.584 CH3HCO + OH = CH2HCO + H2O 2.023E+07 1.350 -6.584 CH3HCO + HO2 = CH3CO + H2O2 4.095E+04 2.500 42.692 CH3HCO + O2 = CH3CO + HO2 1.204E+05 2.500 157.135 CH3HCO + CH2 = CH3CO + CH3 2.500E+12 0.000 15.900 CH3HCO + CH3 = CH3CO + CH4 3.493E-10 6.210 6.817 !****************************************** !**** 26. C2H5 REACTIONS !****************************************** C2H5 (+M) =>C2H4 + H (+M) 4.100E+13 0.000 166.800 LOW / 3.654E+18 0.000 139.68 / TROE / 0.750 97.0 1379.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H5 + H = CH3 + CH3 4.216E+13 0.000 0.000 C2H5 + O = CH3HCO + H 5.320E+13 0.000 0.000 C2H5 + O = CH2O + CH3 3.975E+13 0.000 0.000 C2H5 + O2 = C2H4 + HO2 2.410E+10 0.000 0.000 C2H5 + CH3 = C2H4 + CH4 9.034E+11 0.000 0.000 C2H5 + C2H5 = C2H4 + C2H6 1.400E+12 0.000 0.000 !****************************************** !**** 27. C2H5O REACTIONS !****************************************** C2H5O = CH3HCO + H 2.000E+14 0.000 97.000 C2H5O = CH2O + CH3 8.000E+13 0.000 90.000 C2H5O + H = CH3HCO + H2 1.000E+14 0.000 0.000 C2H5O + O = CH3HCO + OH 1.210E+14 0.000 0.000 C2H5O + OH = CH3HCO + H2O 1.000E+14 0.000 0.000 C2H5O + O2 = CH3HCO + HO2 6.000E+10 0.000 7.000 !****************************************** !**** 28. CH3CHOH REACTIONS !****************************************** CH3CHOH = CH3HCO + H 1.000E+14 0.000 105.000 CH3CHOH + H = CH3HCO + H2 3.000E+13 0.000 0.000 CH3CHOH + O = CH3HCO + OH 1.200E+14 0.000 0.000 CH3CHOH + OH = CH3HCO + H2O 1.510E+13 0.000 0.000 CH3CHOH + O2 = CH3HCO + HO2 8.432E+15 -1.200 0.000 DUPLICATE !***** BEGIN DUPLICATE REACTION CH3CHOH + O2 = CH3HCO + HO2 4.818E+14 0.000 20.100 DUPLICATE !***** END DUPLICATE REACTION !****************************************** !**** 29. CH2CH2OH REACTIONS !****************************************** CH2CH2OH= C2H4 + OH 1.000E+14 0.000 140.000 CH2CH2OH+ H = CH3HCO + H2 5.000E+13 0.000 0.000 !****************************************** !**** 30. C2H5OH REACTIONS !****************************************** C2H5OH = CH3 + CH2OH 3.100E+15 0.000 337.200 C2H5OH = C2H5 + OH 5.000E+16 0.000 381.600 C2H5OH = C2H4 + H2O 1.000E+14 0.000 320.900 C2H5OH + H = CH3CHOH + H2 4.400E+12 0.000 19.100 C2H5OH + H = C2H5 + H2O 5.900E+11 0.000 14.400 C2H5OH + O = CH3CHOH + OH 5.420E+05 2.500 7.732 C2H5OH + O = C2H5O + OH 3.010E+04 2.500 7.732 C2H5OH + O = CH2CH2OH+ OH 3.010E+04 2.500 7.732 C2H5OH + OH = CH3CHOH + H2O 2.140E+07 1.780 -3.533 C2H5OH + OH = C2H5O + H2O 9.030E+05 1.780 -3.533 C2H5OH + OH = CH2CH2OH+ H2O 1.128E+06 1.780 -3.533 C2H5OH + HO2 = CH3CHOH + H2O2 6.300E+12 0.000 81.100 C2H5OH + CH3 = CH3CHOH + CH4 4.697E+11 0.000 40.572 C2H5OH + CH3 = CH2CH2OH+ CH4 3.613E+10 0.000 39.907 C2H5OH + CH3 = C2H5O + CH4 9.034E+10 0.000 39.325 C2H5OH + CH3O = CH3CHOH + CH3OH 2.000E+11 0.000 29.300 C2H5OH + CH2O = C2H5O + CH3O 1.530E+12 0.000 333.200 C2H5OH + C2H5O = C2H5OH + CH3CHOH 2.000E+11 0.000 29.300 !****************************************** !**** 31. C2H6 REACTIONS !****************************************** C2H6 + H = C2H5 + H2 9.817E+13 0.000 38.577 C2H6 + O = C2H5 + OH 1.000E+09 1.500 24.400 C2H6 + OH = C2H5 + H2O 9.154E+06 2.000 4.157 C2H6 + HO2 = C2H5 + H2O2 1.102E+05 2.500 70.502 C2H6 + O2 = C2H5 + HO2 7.287E+05 2.500 205.688 C2H6 + CH2 = C2H5 + CH3 2.200E+13 0.000 36.300 C2H6 + CH3 = C2H5 + CH4 5.601E+10 0.000 39.408 DUPLICATE !***** BEGIN DUPLICATE REACTION C2H6 + CH3 = C2H5 + CH4 8.432E+14 0.000 93.116 DUPLICATE !***** END DUPLICATE REACTION C2H6 + CH = C2H4 + CH3 1.084E+14 0.000 -1.100 !***************************** !**** * !**** 4. C3 MECHANISM * !**** * !****************************** !****************************************** !**** 30. C3H2 Reactions !****************************************** C3H2 + O2 = HCO + HCCO 1.000E+13 0.000 0.000 C3H3 + OH = C3H2 + H2O 2.000E+13 0.000 0.000 !****************************************** !**** 31. C3H3 Reactions !****************************************** C3H3 + O =>CO + C2H3 3.800E+13 0.000 0.000 C3H3 + O2 =>HCCO + CH2O 6.000E+12 0.000 0.000 !****************************************** !**** 32. C3H4 Reactions !****************************************** PC3H4 + O = CH2O + C2H2 1.000E+12 0.000 0.000 PC3H4 + O = HCO + C2H3 1.000E+12 0.000 0.000 PC3H4 + OH = CH2O + C2H3 1.000E+12 0.000 0.000 PC3H4 + OH = HCO + C2H4 1.000E+12 0.000 0.000 !****************************************** PC3H4 + M = H + C3H3 + M 1.000E+17 0.000 293.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / PC3H4 + H = CH3 + C2H2 2.000E+13 0.000 10.000 PC3H4 + H = H2 + C3H3 1.000E+12 0.000 6.300 PC3H4 + C2H = C2H2 + C3H3 1.000E+13 0.000 0.000 PC3H4 + CH3 = C3H3 + CH4 2.000E+12 0.000 32.200 !****************************************** !**** 33. C3H5 Reactions !****************************************** AC3H5 = PC3H4 + H 3.980E+13 0.000 293.100 AC3H5 + H = PC3H4 + H2 1.806E+13 0.000 0.000 AC3H5 + O2 = PC3H4 + HO2 1.023E+12 0.000 94.780 AC3H5 + OH = PC3H4 + H2O 6.023E+12 0.000 0.000 C3H6 + O2 = AC3H5 + HO2 1.900E+12 0.000 163.800 AC3H5 + CH3 = PC3H4 + CH4 3.614E+11 0.000 0.000 AC3H5 + AC3H5 = C3H6 + PC3H4 6.023E+10 0.000 0.000 CH3 + C2H2 = AC3H5 6.000E+11 0.000 32.400 !****************************************** !**** 34. C3H6 Reactions !****************************************** C3H6 = AC3H5 + H 1.000E+13 0.000 326.000 C3H6 = C2H3 + CH3 1.100E+21 -1.200 408.800 H + C3H6 = AC3H5 + H2 5.000E+12 0.000 6.300 C3H6 + O = C2H4 + CH2O 5.900E+13 0.000 21.000 C3H6 + O = C2H5 + HCO 3.600E+12 0.000 0.000 C3H6 + O = CH3 + CH3CO 5.000E+12 0.000 2.500 C3H6 + OH = C2H5 + CH2O 7.900E+12 0.000 0.000 C3H6 + OH = CH3 + CH3HCO 5.100E+12 0.000 0.000 C3H6 + OH = AC3H5 + H2O 4.000E+12 0.000 0.000 CH3 + C3H6 = CH4 + AC3H5 8.910E+10 0.000 35.600 C3H6 + C2H5 = AC3H5 + C2H6 1.000E+11 0.000 38.500 !****************************************** !**** 35a. n-C3H7 Reactions !****************************************** NC3H7 = CH3 + C2H4 9.600E+13 0.000 129.800 NC3H7 = H + C3H6 1.250E+14 0.000 154.900 NC3H7 + O2 = C3H6 + HO2 1.000E+12 0.000 20.900 !****************************************** !**** 35b. i-C3H7 Reactions !****************************************** IC3H7 = H + C3H6 6.300E+13 0.000 154.500 IC3H7 = CH3 + C2H4 2.000E+10 0.000 123.500 IC3H7 + O2 = C3H6 + HO2 1.988E+10 0.000 -10.725 !****************************************** !**** 36. C3H8 Reactions !****************************************** C3H8 (+M) = CH3 + C2H5 (+M) 4.000E+23 -1.870 377.410 LOW / 2.237E+19 0.000 271.87 / TROE / 0.760 1946.0 38.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H + C3H8 = H2 + NC3H7 1.300E+14 0.000 40.600 H + C3H8 = H2 + IC3H7 1.000E+14 0.000 34.900 C3H8 + O = NC3H7 + OH 3.000E+13 0.000 24.100 C3H8 + O = IC3H7 + OH 2.600E+13 0.000 18.700 C3H8 + OH = NC3H7 + H2O 3.700E+12 0.000 6.900 C3H8 + OH = IC3H7 + H2O 2.800E+12 0.000 3.600 C3H8 + HO2 =>NC3H7 + H2O2 1.140E+13 0.000 81.200 NC3H7 + H2O2 =>C3H8 + HO2 2.330E+12 0.000 41.100 C3H8 + HO2 =>IC3H7 + H2O2 3.400E+12 0.000 71.200 IC3H7 + H2O2 =>C3H8 + HO2 4.160E+11 0.000 31.100 CH3 + C3H8 =>CH4 + NC3H7 4.000E+11 0.000 39.800 CH4 + NC3H7 =>CH3 + C3H8 3.120E+12 0.000 68.900 CH3 + C3H8 =>CH4 + IC3H7 1.300E+12 0.000 48.600 CH4 + IC3H7 =>CH3 + C3H8 1.010E+13 0.000 77.700 C3H8 + O2 =>NC3H7 + HO2 2.520E+13 0.000 205.200 NC3H7 + HO2 =>C3H8 + O2 2.080E+12 0.000 0.000 C3H8 + O2 =>IC3H7 + HO2 2.000E+13 0.000 199.300 IC3H7 + HO2 =>C3H8 + O2 2.080E+12 0.000 0.000 C3H8 + CH3O =>NC3H7 + CH3OH 3.000E+11 0.000 29.300 NC3H7 + CH3OH =>C3H8 + CH3O 1.220E+10 0.000 38.500 C3H8 + CH3O =>IC3H7 + CH3OH 3.000E+11 0.000 29.300 IC3H7 + CH3OH =>C3H8 + CH3O 1.220E+10 0.000 38.500 !****************************** !**** * !**** 4. C4 MECHANISM * !**** * !****************************** !**** !****************************************** !**** 40. C4H2 Reactions !****************************************** C4H2 + O = C3H2 + CO 7.890E+12 0.000 5.640 C4H2 + OH = C3H2 + HCO 6.680E+12 0.000 -1.710 !****************************************** !**** 40. C4H6 Reactions !****************************************** C4H6 = C2H3 + C2H3 4.030E+19 -1.000 411.000 C2H3 + C2H4 = C4H6 + H 7.830E+10 0.000 0.000 C4H6 + O = C2H4 + CH2CO 1.000E+12 0.000 0.000 C4H6 + O = CH2O + PC3H4 1.000E+12 0.000 0.000 C4H6 + OH = C2H5 + CH2CO 1.000E+12 0.000 0.000 C4H6 + OH = CH2O + AC3H5 2.000E+12 0.000 0.000 C4H6 + OH = C2H3 + CH3HCO 5.000E+12 0.000 0.000 !****************************************** !**** 41. C4H7 Reactions !****************************************** C4H7 = C4H6 + H 1.200E+14 0.000 206.400 C4H7 = C2H4 + C2H3 1.000E+11 0.000 154.900 H + C4H7 = C4H6 + H2 3.160E+12 0.000 0.000 C4H7 + O2 = C4H6 + HO2 1.000E+11 0.000 0.000 C4H7 + C4H7 = C4H6 + On-C4H8 3.160E+12 0.000 0.000 C4H7 + CH3 = C4H6 + CH4 1.000E+13 0.000 0.000 C4H7 + C2H3 = C4H6 + C2H4 4.000E+12 0.000 0.000 C4H7 + C2H5 = C4H6 + C2H6 4.000E+12 0.000 0.000 C4H7 + C2H5 = On-C4H8 + C2H4 5.000E+11 0.000 0.000 C4H7 + C2H5 = Tw-C4H8 + C2H4 5.000E+11 0.000 0.000 C4H7 + C2H5 = C-2-C4H8+ C2H4 5.000E+11 0.000 0.000 C4H7 + AC3H5 = C4H6 + C3H6 4.000E+13 0.000 0.000 !****************************************** !**** 42. 1-C4H8 Reactions !****************************************** On-C4H8 = Tw-C4H8 4.000E+11 0.000 251.000 On-C4H8 = C-2-C4H8 4.000E+11 0.000 251.000 On-C4H8 = AC3H5 + CH3 8.000E+16 0.000 307.400 On-C4H8 = C2H3 + C2H5 2.000E+18 -1.000 405.200 On-C4H8 = H + C4H7 4.110E+18 -1.000 407.700 On-C4H8 + H = C4H7 + H2 5.000E+13 0.000 16.300 On-C4H8 + O = CH3HCO + C2H4 1.255E+12 0.000 3.600 On-C4H8 + O = CH3 + C2H5 + CO 1.625E+13 0.000 3.600 On-C4H8 + O = C3H6 + CH2O 2.505E+12 0.000 0.000 On-C4H8 + O = C4H7 + OH 1.300E+13 0.000 18.800 On-C4H8 + OH = CH3HCO + C2H5 1.000E+11 0.000 0.000 On-C4H8 + OH = CH3 + C2H6 + CO 1.000E+10 0.000 0.000 On-C4H8 + OH = NC3H7 + CH2O 6.500E+12 0.000 0.000 On-C4H8 + OH = C4H7 + H2O 1.750E+13 0.000 29.100 On-C4H8 + CH3 = C4H7 + CH4 1.000E+11 0.000 30.600 On-C4H8 + O2 = C4H7 + HO2 4.000E+12 0.000 167.400 On-C4H8 + HO2 = C4H7 + H2O2 1.000E+11 0.000 71.400 On-C4H8 + C2H5 = C4H7 + C2H6 1.000E+11 0.000 33.500 On-C4H8 + AC3H5 = C4H7 + C3H6 8.000E+10 0.000 51.900 On-C4H8 + C4H7 = C4H7 + Tw-C4H8 3.980E+10 0.000 51.900 On-C4H8 + C4H7 = C4H7 + C-2-C4H8 3.980E+10 0.000 51.900 !****************************************** !**** 42A. (TRANS-)2-C4H8 REACTIONS !****************************************** Tw-C4H8 = H + C4H7 4.110E+18 -1.000 407.700 Tw-C4H8 = CH3 + AC3H5 6.500E+14 0.000 298.300 Tw-C4H8 + H = C4H7 + H2 5.000E+12 0.000 14.600 Tw-C4H8 + O = C2H4 + CH3HCO 1.000E+12 0.000 0.000 Tw-C4H8 + O = IC3H7 + HCO 6.030E+12 0.000 0.000 Tw-C4H8 + OH = C4H7 + H2O 1.010E+14 0.000 12.800 Tw-C4H8 + OH = C2H5 + CH3HCO 1.514E+13 0.000 0.000 Tw-C4H8 + CH3 = C4H7 + CH4 1.000E+11 0.000 34.300 !****************************************** !**** 43B. C-2-C4H8 REACTIONS !****************************************** C-2-C4H8= Tw-C4H8 1.000E+13 0.000 259.400 C-2-C4H8= C4H6 + H2 1.000E+13 0.000 274.100 C-2-C4H8= C4H7 + H 4.074E+18 -1.000 407.300 C-2-C4H8= AC3H5 + CH3 1.254E+15 0.000 298.300 C-2-C4H8+ H = C4H7 + H2 1.000E+12 0.000 14.600 C-2-C4H8+ OH = C4H7 + H2O 1.255E+14 0.000 12.800 C-2-C4H8+ OH = C2H5 + CH3HCO 1.400E+13 0.000 0.000 C-2-C4H8+ O = IC3H7 + HCO 6.030E+12 0.000 0.000 C-2-C4H8+ O = C2H4 + CH3HCO 1.000E+12 0.000 0.000 C-2-C4H8+ CH3 = C4H7 + CH4 1.000E+11 0.000 34.300 !****************************************** !**** 43. P-C4H9 REACTIONS !****************************************** PC4H9 = C2H5 + C2H4 2.500E+13 0.000 120.600 PC4H9 = On-C4H8 + H 1.260E+13 0.000 161.600 PC4H9 + O2 = On-C4H8 + HO2 1.000E+12 0.000 8.400 !****************************************** !**** 43A. S-C4H9 REACTIONS !****************************************** SC4H9 = On-C4H8 + H 2.000E+13 0.000 169.200 SC4H9 = Tw-C4H8 + H 5.000E+13 0.000 158.700 SC4H9 = C-2-C4H8+ H 5.000E+13 0.000 158.700 SC4H9 = C3H6 + CH3 4.000E+14 0.000 139.000 SC4H9 + O2 = On-C4H8 + HO2 2.000E+12 0.000 18.800 SC4H9 + O2 = Tw-C4H8 + HO2 2.000E+13 0.000 17.800 SC4H9 + O2 = C-2-C4H8+ HO2 2.000E+13 0.000 17.800 !****************************************** !**** 44. C4H10 REACTIONS !****************************************** C2H5 + C2H5 = C4H10 8.000E+12 0.000 0.000 C4H10 =>NC3H7 + CH3 1.000E+17 0.000 357.600 NC3H7 + CH3 =>C4H10 2.000E+13 0.000 0.000 C4H10 + H =>PC4H9 + H2 5.630E+07 2.000 32.200 PC4H9 + H2 =>C4H10 + H 9.120E+12 0.000 60.600 C4H10 + H =>SC4H9 + H2 1.750E+07 2.000 20.900 SC4H9 + H2 =>C4H10 + H 1.540E+13 0.000 66.500 C4H10 + O =>PC4H9 + OH 1.130E+14 0.000 32.900 PC4H9 + OH =>C4H10 + O 1.480E+13 0.000 51.300 C4H10 + O =>SC4H9 + OH 5.620E+13 0.000 21.800 SC4H9 + OH =>C4H10 + O 7.350E+12 0.000 40.200 C4H10 + OH =>PC4H9 + H2O 4.130E+07 1.700 3.200 PC4H9 + H2O =>C4H10 + OH 7.170E+07 1.700 93.300 C4H10 + OH =>SC4H9 + H2O 7.230E+07 1.600 -1.000 SC4H9 + H2O =>C4H10 + OH 1.280E+08 1.600 89.100 C4H10 + HO2 =>PC4H9 + H2O2 1.140E+13 0.000 81.200 PC4H9 + H2O2 =>C4H10 + HO2 4.580E+12 0.000 41.100 C4H10 + HO2 =>SC4H9 + H2O2 6.800E+12 0.000 71.200 SC4H9 + H2O2 =>C4H10 + HO2 1.630E+12 0.000 31.000 C4H10 + CH3 =>PC4H9 + CH4 1.300E+12 0.000 48.600 PC4H9 + CH4 =>C4H10 + CH3 1.010E+13 0.000 77.700 C4H10 + CH3 =>SC4H9 + CH4 8.000E+11 0.000 39.800 SC4H9 + CH4 =>C4H10 + CH3 6.240E+12 0.000 68.900 C4H10 + O2 =>PC4H9 + HO2 2.500E+13 0.000 205.200 PC4H9 + HO2 =>C4H10 + O2 2.500E+12 0.000 -9.200 C4H10 + O2 =>SC4H9 + HO2 4.000E+13 0.000 199.300 SC4H9 + HO2 =>C4H10 + O2 4.070E+12 0.000 -15.200 C4H10 + CH3O =>PC4H9 + CH3OH 3.000E+11 0.000 29.300 PC4H9 + CH3OH =>C4H10 + CH3O 1.220E+10 0.000 209.400 C4H10 + CH3O =>SC4H9 + CH3OH 6.000E+11 0.000 29.300 SC4H9 + CH3OH =>C4H10 + CH3O 2.440E+10 0.000 209.400 !****************************************** !**** * !**** I S O - M E C H A N I S M * !**** * !****************************************** !**** !****************************************** !**** i-40. i-C4H7 Reactions !****************************************** I-C4H7 = PC3H4 + CH3 1.000E+13 0.000 213.600 !****************************************** !**** i-41. i-C4H8 Reactions !****************************************** I-C4H8 = AC3H5 + CH3 5.000E+18 -1.000 307.400 I-C4H8 = I-C4H7 + H 1.000E+17 0.000 368.500 I-C4H8 + H = I-C4H7 + H2 1.000E+13 0.000 15.900 I-C4H8 + O = I-C4H7 + OH 2.500E+05 2.600 -4.700 I-C4H8 + O = IC3H7 + HCO 7.230E+05 2.300 -4.400 I-C4H8 + OH = I-C4H7 + H2O 9.600E+12 0.000 5.200 I-C4H8 + OH = IC3H7 + CH2O 1.500E+12 0.000 0.000 I-C4H8 + CH3 = I-C4H7 + CH4 6.030E+11 0.000 37.230 !****************************************** !**** i-42a. i-C4H9 Reactions !****************************************** I-C4H9 = C3H6 + CH3 2.000E+13 0.000 125.340 I-C4H9 = I-C4H8 + H 1.000E+14 0.000 151.880 I-C4H9 + O2 = I-C4H8 + HO2 2.410E+10 0.000 0.000 !****************************************** !**** i-42b. t-C4H9 Reactions !****************************************** T-C4H9 = H + I-C4H8 8.300E+13 0.000 159.630 T-C4H9 = C3H6 + CH3 1.000E+16 0.000 193.000 T-C4H9 + O2 = I-C4H8 + HO2 6.023E+10 0.000 -13.219 T-C4H9 + T-C4H9 = I-C4H10 + I-C4H8 7.227E+16 -1.730 0.000 !****************************************** !**** i-43. i-C4H10 Reactions !****************************************** I-C4H10 = CH3 + IC3H7 1.100E+26 -2.610 377.985 I-C4H10 = T-C4H9 + H 1.000E+15 0.000 390.700 I-C4H10 = I-C4H9 + H 1.000E+15 0.000 410.400 I-C4H10 + H = T-C4H9 + H2 6.020E+05 2.400 10.810 I-C4H10 + H = I-C4H9 + H2 1.810E+06 2.540 28.270 I-C4H10 + O = T-C4H9 + OH 1.560E+05 2.500 4.660 I-C4H10 + O = I-C4H9 + OH 4.280E+05 2.500 15.250 I-C4H10 + OH = T-C4H9 + H2O 5.730E+10 0.510 0.270 I-C4H10 + OH = I-C4H9 + H2O 2.290E+08 1.530 3.240 I-C4H10 + HO2 = I-C4H9 + H2O2 3.010E+04 2.550 64.850 I-C4H10 + HO2 = T-C4H9 + H2O2 3.610E+03 2.550 44.070 I-C4H10 + CH3 = T-C4H9 + CH4 9.040E-01 3.460 19.240 I-C4H10 + CH3 = I-C4H9 + CH4 1.360E+00 3.650 29.900 I-C4H10 + O2 = I-C4H9 + HO2 4.040E+13 0.000 213.100 I-C4H10 + O2 = T-C4H9 + HO2 3.970E+13 0.000 184.080 I-C4H10 + CH3O2 = I-C4H9 + CH3O2H 3.010E+04 2.550 64.850 I-C4H10 + CH3O2 = T-C4H9 + CH3O2H 3.610E+03 2.550 44.070 !****************************************** !**** Formation Reaction OH* !****************************************** CH +O2 =CO +OH* 1.800E+11 0.0 0.0 H + O + M = OH* + M 1.500E+13 0.000 25.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of OH* !****************************************** OH* =OH 1.450E+06 0.0 0.0 OH* +O2 =OH +O2 2.100E+12 0.5 -2.02 OH* +H2O =OH +H2O 5.930E+12 0.5 -3.61 OH* +H2 =OH +H2 2.950E+12 0.5 -1.86 OH* +CO2 =OH +CO2 2.760E+12 0.5 -4.06 OH* +CO =OH +CO 3.230E+12 0.5 -3.30 OH* +CH4 =OH +CH4 3.360E+12 0.5 -2.66 OH* +OH =OH +OH 6.010E+12 0.5 -3.19 OH* +H =OH +H 1.310E+13 0.5 -0.7 OH* +AR =OH +AR 1.690E+12 0.0 17.32 !****************************************** !**** Formation Reaction CH(A) !****************************************** C2H +O2 =CO2 +CH(A) 3.200E+11 0.0 6.7 C2H +O =CO +CH(A) 2.500E+12 0.0 0.0 C2 +OH =CO +CH(A) 1.110E+13 0.0 0.0 C +H +M =CH(A) +M 3.630E+13 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Formation Reaction CH(B) !****************************************** C2H +O2 =CO2 +CH(B) 4.270E+10 0.0 6.7 C2H +O =CO +CH(B) 3.330E+11 0.0 0.0 C2 +OH =CO +CH(B) 1.480E+12 0.0 0.0 C +H +M =CH(B) +M 4.840E+12 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of CH* !****************************************** !****************************************** !**** Radiative Decay CH(A) and CH(B) !****************************************** CH(A) =>CH 1.860E+06 0.0 0.0 CH(B) =>CH 2.500E+06 0.0 0.0 !****************************************** !**** NonReactive Deactivation CH* !****************************************** !----A state CH(A) +O2 =CH +O2 2.480E+06 2.14 -7.2 CH(A) +CO2 =CH +CO2 2.400E-01 4.30 -7.1 CH(A) +CO =CH +CO 2.440E+12 0.50 0.0 CH(A) +CH4 =CH +CH4 1.730E+13 0.0 0.7 CH(A) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(A) +H =CH +H 2.010E+14 0.0 5.7 CH(A) +OH =CH +OH 7.130E+13 0.0 5.7 CH(A) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(A) +AR =CH +AR 3.130E+11 0.0 0.0 !--- B state CH(B) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(B) +H =CH +H 2.010E+14 0.0 5.7 CH(B) +OH =CH +OH 7.130E+13 0.0 5.7 CH(B) +CO =CH +CO 2.440E+12 0.50 0.0 CH(B) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(B) +O2 =CH +O2 3.900E+13 0.0 0.0 CH(B) +CO2 =CH +CO2 4.000E+13 0.0 0.0 CH(B) +CH4 =CH +CH4 1.650E+13 0.0 0.0 CH(B) +AR =CH +AR 6.600E+11 0.0 0.0 !---- CH(B) - CH(A) CH(B) =>CH(A) 5.000E+07 0.0 0.0 !****************************************** !**** Formation Reaction C2* !****************************************** CH2(S) +C =H2 +C2* 2.400E+12 0.000 0.000 C3 +O =CO +C2* 4.200E+11 0.0 0.0 !****************************************** !**** Destruction Reaction C2* !****************************************** !****************************************** !**** Radiative Decay C2* !****************************************** C2* = C2 1.000E+07 0.000 0.000 !****************************************** !**** NonReactive Deactivation C2* !****************************************** C2* + O2 = C2 + O2 4.800E+13 0.000 0.000 C2* + CO2 = C2 + CO2 4.800E+13 0.000 0.000 C2* + H2O = C2 + H2O 4.800E+13 0.000 0.000 C2* + CO = C2 + CO 4.800E+13 0.000 0.000 C2* + CH4 = C2 + CH4 4.800E+13 0.000 0.000 C2* + H2 = C2 + H2 4.800E+13 0.000 0.000 C2* + AR = C2 + AR 4.800E+13 0.000 0.000 !********** C3 Submechanism********************* ! for prediction of correct C3 species imp for C2* formation !****************************************** !**** C Reactions !****************************************** C +H2O =HCO +H 3.000E+12 0.0 0.0 C +OH =H +CO 5.000E+13 0.0 0.0 C +OH =CH +O 2.410E+14 0.0 91.0 C +CH =C2 +H 1.000E+13 0.0 0.0 C +CH2(S) =C2 +H2 3.000E+12 0.0 0.0 C +CH2 =C2 +H2 3.000E+12 0.0 0.0 !****************************************** !**** C2 Reactions !****************************************** C2H +O =C2 +OH 1.200E+13 0.0 0.0 C2H +H =C2 +H2 6.200E+13 0.0 73.00 C2 +OH =C2O +H 5.000E+13 0.0 0.0 C2 +O2 =CO +CO 9.000E+12 0.0 4.1 C2 +O =CO +C 1.000E+14 0.0 0.0 C2 +OH =CH +CO 5.000E+13 0.0 0.0 C2 +CH4 =C2H +CH3 3.000E+13 0.0 2.47 C2 +C2H2 =C2H +C2H 1.000E+14 0.0 0.0 C2 +C2H4 =C2H +C2H3 1.000E+14 0.0 0.0 C2 +C2H6 =C2H +C2H5 5.000E+13 0.0 0.0 !****************************************** !**** C2O Reactions !****************************************** C2 + O2 = C2O + O 2.000E+14 0.0 33.800 CH + CO = C2O + H 1.900E+11 0.0 0.0 C2O + O = CO + CO 4.800E+13 0.0 0.000 C2O + OH = CH + CO2 2.000E+13 0.0 0.000 !****************************************** !**** C3 Reactions !****************************************** C +C2H =C3 +H 2.000E+16 -1.0 0.0 C2 +CH =C3 +H 5.000E+13 0.0 0.0 C3 +OH =CO +C2H 8.000E+13 0.0 0.0 C3 +O2 =CO2 +C2 9.000E+11 0.0 91.5 C3 +O =CO +C2 5.000E+13 0.0 0.0 !****************************************** !**** C3H2 Reactions !****************************************** CH +C2H2 =C3H2 +H 9.368E+13 0.0 -2.09 C3H +H2 =C3H2 +H 4.000E+05 2.4 4.187 C3H2 +O =HCO +C2H 4.000E+13 0.0 0.0 C3H2 +OH =HCO +C2H2 1.000E+13 0.0 0.0 !****************************************** !**** C3H Reactions !****************************************** C3 +H2 =C3H +H 4.050E+05 2.4 92.0 CH +C2H =C3H +H 5.000E+13 0.0 0.0 C3H +O =CO +C2H 4.000E+13 0.0 0.0 C3H +OH =CO +C2H2 2.000E+13 0.0 0.0 C3H +O2 =CO +HCCO 3.000E+13 0.0 0.0 END