#################################################################### # # Z153 mechanism, multicomponent fuel mixture # Fuel molecules: IC8H18, NC10H22, NC12H26, IC12H26, DECALIN, TMBENZ, C10H7CH3 # # Use all seven fuel components or any # combination of the seven. # # Develped by N. Zetttervall at FOI, Sweden # 2024-05-06 # #################################################################### units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O C N ", species = """ NC12H26 NC12H25 NC12H25O2 NC12H24OOH NC12H24 NC12ket NOOC12H24OOH C5H11CO IC12H26 IC12H25 IC12H25O2 IC12H24OOH IC12H24 IC12ket IOOC12H24OOH NC10H22 C10H21 C10H21O2 C10H20OOH C10H20 C10ket OOC10H20OOH IC8H18 C8H17 C8H17O2 C8H16OOH C8H16 C8ket OOC8H16OOH C10H7CH3 C10H7 C5H4 C4H4 C4H3 C4H2 TMBENZ O-XYLCH2 O-XYLCH2OO O-CH2TOLCH2OOH O2CH2TOLCH2OOH TMBKET DECALIN RDECALIN RDECOO QDECOOH ZDECA KHDECA C10H16 C2H5 C2H4 C2H3 C2H2 C2H CH2 CH CH4 CH3 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) ) #################################################################### # # Thermo, Creck 17790 # #################################################################### # # C8 species # species(name=u'IC8H18', atoms='C:8 H:18', thermo=(NASA([300.00, 1390.00], [-5.96912082E+00, 1.20872170E-01, -9.61538218E-05, 4.13489290E-08, -7.18982937E-12, -3.02675122E+04, 5.27954202E+01]), NASA([1390.00, 3500.00], [ 2.06155885E+01, 4.43694094E-02, -1.35968858E-05, 1.75327621E-09, -6.83090867E-14, -3.76580614E+04, -8.42148794E+01])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=494.0, rot_relax=1.0)) #species(name=u'IC8H17', species(name=u'C8H17', atoms='C:8 H:17', thermo=(NASA([300.00, 1530.00], [-3.32961207E+00, 1.08192845E-01, -8.23053436E-05, 3.33403496E-08, -5.36943681E-12, -8.90625182E+03, 4.16697270E+01]), NASA([1530.00, 3500.00], [ 2.65104230E+01, 3.01796816E-02, -5.82184988E-06, 1.42085775E-11, 7.60110768E-14, -1.80373025E+04, -1.14981197E+02])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=494.0, rot_relax=1.0)) #species(name=u'IC8H16', species(name=u'C8H16', atoms='C:8 H:16', thermo=(NASA([300.00, 1400.00], [-5.35586582E+00, 1.10622059E-01, -8.69521730E-05, 3.69705048E-08, -6.36990286E-12, -1.56875145E+04, 5.11323812E+01]), NASA([1400.00, 3500.00], [ 1.88616063E+01, 4.14292819E-02, -1.28170543E-05, 1.66806735E-09, -6.58961701E-14, -2.24684067E+04, -7.38514297E+01])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=494.0, rot_relax=1.0)) #species(name=u'IC8H17-OO', species(name=u'C8H17O2', atoms='C:8 H:17 O:2', thermo=(NASA([300.00, 1600.00], [-7.10506923E-01, 1.10651259E-01, -7.84323095E-05, 2.83662136E-08, -4.13091825E-12, -2.71499187E+04, 3.97240936E+01]), NASA([1600.00, 3500.00], [ 2.43863221E+01, 4.79091863E-02, -1.96116165E-05, 3.85759153E-09, -3.01446048E-13, -3.51809040E+04, -9.31491997E+01])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=594.0, rot_relax=1.0)) #species(name=u'IC8-QOOH', species(name=u'C8H16OOH', atoms='C:8 H:17 O:2', thermo=(NASA([300.00, 1560.00], [-9.92411233E-01, 1.15564272E-01, -8.55006187E-05, 3.21444828E-08, -4.84207190E-12, -2.07364398E+04, 4.13504180E+01]), NASA([1560.00, 3500.00], [ 2.59202581E+01, 4.65574276E-02, -1.91478836E-05, 3.78861311E-09, -2.97862013E-13, -2.91331926E+04, -1.00455337E+02])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=594.0, rot_relax=1.0)) #species(name=u'IC8-OOQOOH', species(name=u'OOC8H16OOH', atoms='C:8 H:17 O:4', thermo=(NASA([300.00, 1710.00], [ 1.76391327E+00, 1.17165508E-01, -8.22495001E-05, 2.88756269E-08, -4.02536985E-12, -3.88136498E+04, 3.19375985E+01]), NASA([1710.00, 3500.00], [ 3.48314225E+01, 3.98146097E-02, -1.43978345E-05, 2.42273588E-09, -1.57988116E-13, -5.01227380E+04, -1.45334518E+02])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=594.0, rot_relax=1.0)) #species(name=u'IC8-OQOOH', species(name=u'C8ket', atoms='C:8 H:16 O:3', thermo=(NASA([300.00, 1770.00], [ 5.55148980E-01, 1.08861959E-01, -7.47017874E-05, 2.54874628E-08, -3.44492892E-12, -5.72310011E+04, 3.59135548E+01]), NASA([1770.00, 3500.00], [ 3.33140926E+01, 3.48304479E-02, -1.19632189E-05, 1.85711682E-09, -1.07309433E-13, -6.88276671E+04, -1.40834098E+02])), transport=gas_transport(geom='nonlinear', diam=6.17, well_depth=594.0, rot_relax=1.0)) # # C10H7CH3, C10H7, C5 and C4 species # species(name=u'C10H7CH3', atoms='C:11 H:10', thermo=(NASA([200.00, 1700.00], [-7.17710534E+00, 1.11036086E-01, -8.41733896E-05, 3.13190543E-08, -4.55530610E-12, 1.17887310E+04, 5.70191587E+01]), NASA([1700.00, 3500.00], [ 3.19556671E+01, 1.89589747E-02, -2.92887930E-06, -5.41537998E-10, 1.30075116E-13, -1.51641167E+03, -1.52538802E+02])), transport=gas_transport(geom='nonlinear', diam=6.35, well_depth=660.0, rot_relax=1.0)) species(name=u'C10H7', atoms='C:10 H:7', thermo=(NASA([200.00, 1490.00], [-6.45168838E+00, 9.70877508E-02, -8.18046543E-05, 3.42887110E-08, -5.63511100E-12, 4.58966205E+04, 5.34576808E+01]), NASA([1490.00, 3500.00], [ 2.12397127E+01, 2.27484190E-02, -6.96640086E-06, 8.04033892E-10, -1.68765826E-14, 3.76445830E+04, -9.11799918E+01])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'C5H4', atoms='C:5 H:4', thermo=(NASA([200.00, 1310.00], [-1.67820643E+00, 4.25528463E-02, -3.59188817E-05, 1.59603181E-08, -2.88254699E-12, 6.22946562E+04, 3.08507212E+01]), NASA([1310.00, 3500.00], [ 6.52292971E+00, 1.75112092E-02, -7.24525150E-06, 1.36813992E-09, -9.77801509E-14, 6.01459585E+04, -1.09295493E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name=u'C4H4', atoms='C:4 H:4', thermo=(NASA([300.00, 1290.00], [ 7.13119716E-01, 3.41836288E-02, -2.96617954E-05, 1.37214268E-08, -2.55855550E-12, 3.31283217E+04, 2.03030643E+01]), NASA([1290.00, 3500.00], [ 7.65777119E+00, 1.26498258E-02, -4.62248950E-06, 7.81217082E-10, -5.07629107E-14, 3.13366016E+04, -1.49692661E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name=u'C4H3', atoms='C:4 H:3', thermo=(NASA([300.00, 1590.00], [ 2.34662666E+00, 2.83894138E-02, -2.35278181E-05, 9.69177543E-09, -1.55205057E-12, 6.35755930E+04, 1.38680560E+01]), NASA([1590.00, 3500.00], [ 1.30208969E+01, 1.53590364E-03, 1.80568200E-06, -9.30237204E-10, 1.18077198E-13, 6.01811751E+04, -4.25791500E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name=u'C4H2', atoms='C:4 H:2', thermo=(NASA([300.00, 720.00], [-4.34754087E-01, 5.21020832E-02, -9.24512179E-05, 8.22627589E-08, -2.82722759E-11, 5.38477042E+04, 2.03848077E+01]), NASA([720.00, 3500.00], [ 7.13414735E+00, 1.00526308E-02, -4.84819206E-06, 1.14884604E-09, -1.07722834E-13, 5.27577824E+04, -1.36443516E+01])), transport=gas_transport(geom='linear', diam=4.72, well_depth=357.0, rot_relax=1.0)) # # IC12H26 species # species(name=u'IC12H26', atoms='C:12 H:26', thermo=(NASA([300.00, 1800.00], [-2.66627705E+00, 1.47343892E-01, -9.43301934E-05, 3.05488933E-08, -3.97016449E-12, -4.00651514E+04, 5.32033350E+01]), NASA([1800.00, 3500.00], [ 3.61414094E+01, 6.11045883E-02, -2.24641073E-05, 3.93182441E-09, -2.73349363E-13, -5.40359186E+04, -1.56831960E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=580.0, rot_relax=1.0)) species(name=u'IC12H25', atoms='C:12 H:25', thermo=(NASA([300.00, 1800.00], [-2.06085145E+00, 1.41179787E-01, -8.91506513E-05, 2.83740186E-08, -3.62710594E-12, -1.66984825E+04, 5.11161660E+01]), NASA([1800.00, 3500.00], [ 3.17005579E+01, 6.61544325E-02, -2.66295230E-05, 5.21804510E-09, -4.10998519E-13, -2.88525898E+04, -1.31607624E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=580.0, rot_relax=1.0)) species(name=u'IC12H24OOH', atoms='C:12 H:25 O:2', thermo=(NASA([300.00, 1800.00], [ 5.27389361E-01, 1.49210016E-01, -9.74843011E-05, 3.21038575E-08, -4.22337617E-12, -3.01517645E+04, 4.45950809E+01]), NASA([1800.00, 3500.00], [ 4.28763735E+01, 5.51011625E-02, -1.90602563E-05, 3.05791504E-09, -1.89217484E-13, -4.53973988E+04, -1.84606456E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=680.0, rot_relax=1.0)) #species(name=u'IC12H25-OO', species(name=u'IC12H25O2', atoms='C:12 H:25 O:2', thermo=(NASA([300.00, 1800.00], [ 1.39669302E+00, 1.44257322E-01, -9.12725124E-05, 2.92862540E-08, -3.78569287E-12, -3.53939626E+04, 3.87492139E+01]), NASA([1800.00, 3500.00], [ 3.82754174E+01, 6.23046009E-02, -2.29785783E-05, 3.99220438E-09, -2.72630412E-13, -4.86703034E+04, -1.60846136E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=680.0, rot_relax=1.0)) #species(name=u'IC12-OOQOOH', species(name=u'IOOC12H24OOH', atoms='C:12 H:25 O:4', thermo=(NASA([300.00, 1800.00], [ 2.75932352E+00, 1.56509843E-01, -1.02670720E-04, 3.37662211E-08, -4.43110898E-12, -4.86621157E+04, 3.55767286E+01]), NASA([1800.00, 3500.00], [ 4.68889668E+01, 5.84439691E-02, -2.09491581E-05, 3.49897610E-09, -2.27324947E-13, -6.45487872E+04, -2.03262107E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=680.0, rot_relax=1.0)) #species(name=u'IC12-OQOOH', species(name=u'IC12ket', atoms='C:12 H:24 O:3', thermo=(NASA([300.00, 1800.00], [ 4.95723377E+00, 1.38569107E-01, -8.77018710E-05, 2.67924404E-08, -3.24092235E-12, -6.80315984E+04, 2.28446447E+01]), NASA([1800.00, 3500.00], [ 2.89762540E+01, 8.51935060E-02, -4.32222040E-05, 1.03184896E-08, -9.52873635E-13, -7.66784457E+04, -1.07151303E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=680.0, rot_relax=1.0)) # # DECALIN species # species(name=u'DECALIN', atoms='C:10 H:18', thermo=(NASA([300.00, 1750.00], [-1.45870783E+01, 1.41956207E-01, -9.78878828E-05, 3.36726212E-08, -4.59507321E-12, -2.33632912E+04, 8.87980358E+01]), NASA([1750.00, 3500.00], [ 2.70110296E+01, 4.68748171E-02, -1.63895490E-05, 2.62563687E-09, -1.59789734E-13, -3.79226289E+04, -1.35167747E+02])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'RDECALIN', atoms='C:10 H:17', thermo=(NASA([300.00, 1800.00], [-1.39601308E+01, 1.35630337E-01, -9.23471594E-05, 3.11806495E-08, -4.16003241E-12, 5.47278060E+00, 9.04971362E+01]), NASA([1800.00, 3500.00], [ 2.85620333E+01, 4.11366392E-02, -1.36024110E-05, 2.01592783E-09, -1.09376626E-13, -1.53025063E+04, -1.39641687E+02])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'RDECOO', atoms='C:10 H:17 O:2', thermo=(NASA([300.00, 1800.00], [-6.00367537E+00, 8.93458584E-02, -5.96731181E-05, 1.94862876E-08, -2.51427606E-12, -1.08357738E+04, 5.56207021E+01]), NASA([1800.00, 3500.00], [ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05, 3.54555182E-09, -3.00284988E-13, -1.92027471E+04, -7.01676462E+01])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'QDECOOH', atoms='C:10 H:17 O:2', thermo=(NASA([300.00, 1800.00], [-6.00367537E+00, 8.93458584E-02, -5.96731181E-05, 1.94862876E-08, -2.51427606E-12, -1.08357738E+04, 5.56207021E+01]), NASA([1800.00, 3500.00], [ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05, 3.54555182E-09, -3.00284988E-13, -1.92027471E+04, -7.01676462E+01])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'ZDECA', atoms='C:10 H:17 O:4', thermo=(NASA([300.00, 1800.00], [-6.00367537E+00, 8.93458584E-02, -5.96731181E-05, 1.94862876E-08, -2.51427606E-12, -1.08357738E+04, 5.56207021E+01]), NASA([1800.00, 3500.00], [ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05, 3.54555182E-09, -3.00284988E-13, -1.92027471E+04, -7.01676462E+01])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'KHDECA', atoms='C:10 H:16 O:3', thermo=(NASA([300.00, 1460.00], [-8.02402159E+00, 8.95009509E-02, -6.86853397E-05, 2.77298319E-08, -4.50893790E-12, -3.06512867E+04, 5.22593733E+01]), NASA([1460.00, 3500.00], [ 1.16022418E+01, 3.57303662E-02, -1.34415882E-05, 2.50437459E-09, -1.89510289E-13, -3.63821557E+04, -4.98532958E+01])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) species(name=u'C10H16', atoms='C:10 H:16', thermo=(NASA([300.00, 1800.00], [-1.64117649E+01, 1.44126435E-01, -1.00567886E-04, 3.40982872E-08, -4.53395293E-12, -9.91283823E+03, 1.00405171E+02]), NASA([1800.00, 3500.00], [ 2.89286921E+01, 4.33698641E-02, -1.66040771E-05, 3.00058011E-09, -2.14826944E-13, -2.62354027E+04, -1.44986840E+02])), transport=gas_transport(geom='nonlinear', diam=6.18, well_depth=630.4, polar=16.5, rot_relax=1.0)) #################################################################### # # Thermo, Goos Burcat # #################################################################### # # C12HX # species(name=u'NC12H26', atoms='C:12 H:26', thermo=(NASA([200.00, 1000.00], [ 2.13264480E+01, -3.86394002E-02, 3.99476113E-04, -5.06681097E-07, 2.00697878E-10, -4.22475053E+04, -4.85848300E+01]), NASA([1000.00, 6000.00], [ 3.70187925E+01, 5.54721488E-02, -1.92079548E-05, 3.08175574E-09, -1.84800617E-13, -5.26984458E+04, -1.61453501E+02])), transport=gas_transport(geom='nonlinear', diam=7.6, well_depth=580.0, rot_relax=1.0), note=u'T5/99') species(name=u'NC10H22', atoms='H:22 C:10', thermo=(NASA([200.00, 1000.00], [ 1.54328173E+01, -1.32979232E-02, 2.82480581E-04, -3.65923298E-07, 1.45372117E-10, -3.58632831E+04, -2.79454341E+01]), NASA([1000.00, 6000.00], [ 2.94782956E+01, 4.90518943E-02, -1.70317179E-05, 2.72919300E-09, -1.63370772E-13, -4.43022624E+04, -1.24062121E+02])), transport=gas_transport(geom='nonlinear', diam=7.15, well_depth=540.98, rot_relax=1.0), note=u'DECANET5/99') species(name=u'C10H21', atoms='C:10 H:21', thermo=(NASA([200.00, 1000.00], [ 1.48510661E+01, -3.85330874E-03, 2.43710502E-04, -3.17547576E-07, 1.25908377E-10, -1.27861722E+04, -2.35344919E+01]), NASA([1000.00, 6000.00], [ 2.33759939E+01, 5.75362038E-02, -2.10968020E-05, 3.46309821E-09, -2.09434030E-13, -1.87658614E+04, -8.68825727E+01])), transport=gas_transport(geom='nonlinear', diam=7.15, well_depth=540.98, rot_relax=1.0), note=u'n-decylP10/83') species(name=u'C10H20', atoms='C:10 H:20', thermo=(NASA([298.15, 1000.00], [ 2.73154321E+00, 7.88862849E-02, 2.51641756E-05, -8.52509662E-08, 3.92427894E-11, -2.06898473E+04, 2.57333929E+01]), NASA([1000.00, 5000.00], [ 2.39013980E+01, 5.38878964E-02, -2.01285612E-05, 3.52665091E-09, -2.34996859E-13, -2.85617759E+04, -9.25811186E+01])), transport=gas_transport(geom='nonlinear', diam=7.15, well_depth=540.98, rot_relax=1.0), note=u'3-decene-T3/00') 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') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.89867676E+00, 1.32988489E-02, -2.80733327E-05, 2.89484755E-08, -1.07502351E-11, 6.70616050E+04, 6.18547632E+00]), NASA([1000.00, 6000.00], [ 3.66270248E+00, 3.82492252E-03, -1.36632500E-06, 2.13455040E-10, -1.23216848E-14, 6.71683790E+04, 3.92205792E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='T5/10') species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, -3.99838194E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='acetyleneg1/91') species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([200.00, 1000.00], [ 3.36377642E+00, 2.65765722E-04, 2.79620704E-05, -3.72986942E-08, 1.51590176E-11, 3.44749589E+04, 7.91510092E+00]), NASA([1000.00, 6000.00], [ 4.15026763E+00, 7.54021341E-03, -2.62997847E-06, 4.15974048E-10, -2.45407509E-14, 3.38566380E+04, 1.72812235E+00])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=1.0), note='VinylRadiATcT/A') species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([200.00, 1000.00], [ 3.95920063E+00, -7.57051373E-03, 5.70989993E-05, -6.91588352E-08, 2.69884190E-11, 5.08977598E+03, 4.09730213E+00]), NASA([1000.00, 6000.00], [ 3.99182724E+00, 1.04833908E-02, -3.71721342E-06, 5.94628366E-10, -3.53630386E-14, 4.26865851E+03, -2.69081762E-01])), transport=gas_transport(geom='nonlinear', diam=3.971, well_depth=280.8, rot_relax=1.5), note='g1/00') species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([200.00, 1000.00], [ 4.24185905E+00, -3.56905235E-03, 4.82667202E-05, -5.85401009E-08, 2.25804514E-11, 1.29690344E+04, 4.44703782E+00]), NASA([1000.00, 6000.00], [ 4.32195633E+00, 1.23930542E-02, -4.39680960E-06, 7.03519917E-10, -4.18435239E-14, 1.21759475E+04, 1.71103809E-01])), transport=gas_transport(geom='nonlinear', diam=4.302, well_depth=252.3, rot_relax=1.5), note='ethylradicIU1/07') #################################################################### # # Thermo, Chang 2015 # #################################################################### #Chang namnes it C10H21OO species(name=u'C10H21O2', atoms='H:21 C:10 O:2', thermo=(NASA([300.00, 1389.00], [ 1.01431524E+00, 1.24157438E-01, -8.21448954E-05, 2.85684148E-08, -4.17000221E-12, -3.08616979E+04, 3.48377002E+01]), NASA([1389.00, 5000.00], [ 3.52386548E+01, 4.75793514E-02, -1.63731335E-05, 2.55214038E-09, -1.48474197E-13, -4.32282603E+04, -1.50404303E+02])), transport=gas_transport(geom='nonlinear', diam=6.69, well_depth=704.92, polar=19.1, rot_relax=1.0), note=u'6/26/7THERM') species(name=u'C10H20OOH', atoms='H:21 C:10 O:2', thermo=(NASA([300.00, 1388.00], [ 9.61894530E-01, 1.24898703E-01, -8.11308378E-05, 2.63555947E-08, -3.38606023E-12, -2.43666092E+04, 3.77015795E+01]), NASA([1388.00, 5000.00], [ 3.68332677E+01, 4.53428413E-02, -1.54184908E-05, 2.38498991E-09, -1.38036821E-13, -3.71990810E+04, -1.56373019E+02])), transport=gas_transport(geom='nonlinear', diam=6.69, well_depth=704.92, polar=19.1, rot_relax=1.0), note=u'6/26/7THERM') species(name=u'OOC10H20OOH', atoms='H:21 C:10 O:4', thermo=(NASA([300.00, 1388.00], [ 2.65145491E+00, 1.34665017E-01, -8.94738939E-05, 2.96279281E-08, -3.90540332E-12, -4.41599446E+04, 3.11630265E+01]), NASA([1388.00, 5000.00], [ 4.26897857E+01, 4.59447184E-02, -1.59146224E-05, 2.49205540E-09, -1.45456593E-13, -5.85330678E+04, -1.85554231E+02])), transport=gas_transport(geom='nonlinear', diam=6.69, well_depth=704.92, polar=19.1, rot_relax=1.0), note=u'7/6/7THERM') species(name=u'C10ket', atoms='H:20 C:10 O:3', thermo=(NASA([300.00, 1395.00], [-2.34342212E-01, 1.38766838E-01, -1.04003274E-04, 4.11720893E-08, -6.75354155E-12, -6.02546784E+04, 4.14912366E+01]), NASA([1395.00, 5000.00], [ 3.88320323E+01, 4.46264561E-02, -1.53792779E-05, 2.39980861E-09, -1.39724887E-13, -7.36287238E+04, -1.67457676E+02])), transport=gas_transport(geom='nonlinear', diam=6.69, well_depth=704.92, polar=19.1, rot_relax=1.0), note=u'6/28/7') species(name=u'C5H11CO', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1000.00], [ 2.14479069E+00, 6.17863563E-02, -3.74134690E-05, 1.13283795E-08, -1.36917698E-12, -1.43451172E+04, 2.23128045E+01]), NASA([1000.00, 5000.00], [ 1.94783812E+01, 2.50466029E-02, -8.54861346E-06, 1.32557944E-09, -7.68503296E-14, -2.07923937E+04, -7.21995578E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=498.6, dipole=2.0, rot_relax=1.0), note=u'2/29/96') #################################################################### # # Thermo, Yao 2017 # #################################################################### species(name=u'NC12H25', atoms='H:25 C:12', thermo=(NASA([300.00, 1385.00], [-1.36787089E+00, 1.37355348E-01, -8.24076158E-05, 2.36421562E-08, -2.47435932E-12, -1.67660539E+04, 4.83521895E+01]), NASA([1385.00, 5000.00], [ 3.79688268E+01, 5.38719464E-02, -1.82171263E-05, 2.80774503E-09, -1.62108420E-13, -3.12144988E+04, -1.65805933E+02])), transport=gas_transport(geom='nonlinear', diam=7.047, well_depth=789.98, rot_relax=1.0), note=u'1/2/7THERM') species(name=u'NC12H24', atoms='H:24 C:12', thermo=(NASA([300.00, 1391.00], [-2.96342681E+00, 1.43992360E-01, -9.61384015E-05, 3.30174473E-08, -4.62398190E-12, -2.46345299E+04, 5.29158870E+01]), NASA([1391.00, 5000.00], [ 3.74002111E+01, 5.26230753E-02, -1.78624319E-05, 2.75949863E-09, -1.59562499E-13, -3.89405962E+04, -1.64892663E+02])), transport=gas_transport(geom='nonlinear', diam=7.09, well_depth=775.294, rot_relax=1.0), note=u'1/22/7THERM') # same as NC12H24 species(name=u'IC12H24', atoms='H:24 C:12', thermo=(NASA([300.00, 1391.00], [-2.96342681E+00, 1.43992360E-01, -9.61384015E-05, 3.30174473E-08, -4.62398190E-12, -2.46345299E+04, 5.29158870E+01]), NASA([1391.00, 5000.00], [ 3.74002111E+01, 5.26230753E-02, -1.78624319E-05, 2.75949863E-09, -1.59562499E-13, -3.89405962E+04, -1.64892663E+02])), transport=gas_transport(geom='nonlinear', diam=7.09, well_depth=775.294, rot_relax=1.0), note=u'1/22/7THERM') species(name=u'NC12H25O2', atoms='H:25 C:12 O:2', thermo=(NASA([300.00, 1000.00], [ 5.31404000E+00, 8.93873000E-02, 1.45351000E-05, -7.49250000E-08, 3.35325000E-11, -2.98918000E+04, 1.69741000E+01]), NASA([1000.00, 5000.00], [ 2.84782000E+01, 5.37539000E-02, -1.68186000E-05, 2.51367000E-09, -1.47208000E-13, -3.74118000E+04, -1.09121000E+02])), transport=gas_transport(geom='nonlinear', diam=7.102, well_depth=805.031, rot_relax=1.0), note=u'000000') species(name=u'NC12H24OOH', atoms='H:25 C:12 O:2', thermo=(NASA([300.00, 1000.00], [ 5.15231000E+00, 9.97913000E-02, -1.80635000E-05, -4.18435000E-08, 2.22786000E-11, -2.38380000E+04, 1.93526000E+01]), NASA([1000.00, 5000.00], [ 2.92019000E+01, 5.15917000E-02, -1.57327000E-05, 2.30306000E-09, -1.32640000E-13, -3.11192000E+04, -1.08855000E+02])), transport=gas_transport(geom='nonlinear', diam=7.102, well_depth=805.031, rot_relax=1.0), note=u'000000') species(name=u'NOOC12H24OOH', atoms='H:25 C:12 O:4', thermo=(NASA([300.00, 1000.00], [ 4.81972000E-01, 1.45020000E-01, -9.99308000E-05, 2.60422000E-08, 1.19358000E-12, -4.16875000E+04, 4.13429000E+01]), NASA([1000.00, 5000.00], [ 3.50907000E+01, 5.10590000E-02, -1.54345000E-05, 2.24627000E-09, -1.28901000E-13, -5.12675000E+04, -1.37750000E+02])), transport=gas_transport(geom='nonlinear', diam=7.457, well_depth=877.052, rot_relax=1.0), note=u'000000') species(name=u'NC12ket', atoms='H:24 C:12 O:3', thermo=(NASA([300.00, 1000.00], [ 8.80733000E+00, 6.50623000E-02, 6.95058000E-05, -1.26905000E-07, 5.10991000E-11, -6.65361000E+04, 6.84155000E+00]), NASA([1000.00, 5000.00], [ 2.36731000E+01, 6.16392000E-02, -2.09836000E-05, 3.33166000E-09, -2.03590000E-13, -7.18258000E+04, -7.77662000E+01])), transport=gas_transport(geom='nonlinear', diam=7.273, well_depth=839.348, rot_relax=1.0), note=u'000000') #################################################################### # # Thermo, Dong 2023 # #################################################################### species(name=u'CHOTOLCH2O', atoms='C:9 H:9 O:2', thermo=(NASA([300.00, 1556.00], [ 4.35285589E+00, 6.44787147E-02, -2.73127106E-05, 2.85053206E-10, 1.68031094E-12, -8.12101310E+03, 1.30964143E+01]), NASA([1556.00, 5000.00], [ 2.64890415E+01, 2.53887181E-02, -8.76001988E-06, 1.36952639E-09, -7.98900362E-14, -1.69198617E+04, -1.10019323E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'18/17THERM') #species(name=u'T124MBZ', species(name=u'TMBENZ', atoms='C:9 H:12', thermo=(NASA([300.00, 1392.00], [-5.09445230E-01, 7.71633123E-02, -4.22120427E-05, 9.40469135E-09, -3.61797692E-13, -4.54881569E+03, 2.93852054E+01]), NASA([1392.00, 5000.00], [ 2.24636256E+01, 3.09373045E-02, -1.05672004E-05, 1.63939446E-09, -9.50754175E-14, -1.31832285E+04, -9.64859907E+01])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'9/25/17GOK17') species(name=u'O-XYLCH2', atoms='C:9 H:11', thermo=(NASA([300.00, 1392.00], [-3.42673437E+00, 9.38405759E-02, -7.23402993E-05, 2.91583208E-08, -4.82826512E-12, 1.48980536E+04, 4.25450196E+01]), NASA([1392.00, 5000.00], [ 2.35491327E+01, 2.80219819E-02, -9.68147785E-06, 1.51340969E-09, -8.82294056E-14, 5.77366071E+03, -1.01400385E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'9/25/17GOK17') species(name=u'O-XYLCH2OO', atoms='C:9 H:11 O:2', thermo=(NASA([300.00, 1430.00], [ 4.91206986E+00, 6.13801024E-02, -1.07748172E-05, -1.30777276E-08, 4.97053509E-12, 2.10114471E+03, 9.70228486E+00]), NASA([1430.00, 5000.00], [ 2.78906974E+01, 2.92440161E-02, -1.01692679E-05, 1.59752054E-09, -9.34829377E-14, -7.77629203E+03, -1.20922402E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'25/17GOK17') species(name=u'O-CH2TOLCH2OOH', atoms='C:9 H:11 O:2', thermo=(NASA([300.00, 1393.00], [-6.92238808E+00, 1.33165281E-01, -1.31622125E-04, 6.60866205E-08, -1.29953703E-11, 5.36672967E+03, 6.04801749E+01]), NASA([1393.00, 5000.00], [ 2.91293520E+01, 2.78100555E-02, -9.66891856E-06, 1.51762538E-09, -8.87206373E-14, -5.27510810E+03, -1.26040128E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'17GOK17') species(name=u'O2CH2TOLCH2OOH', atoms='C:9 H:11 O:4', thermo=(NASA([300.00, 1378.00], [ 1.54622237E-01, 1.08227622E-01, -8.12206140E-05, 3.05982470E-08, -4.66060801E-12, -7.30235161E+03, 3.30231873E+01]), NASA([1378.00, 5000.00], [ 3.45712614E+01, 2.80726306E-02, -9.82773156E-06, 1.55116152E-09, -9.10780879E-14, -1.92530673E+04, -1.51867160E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'17GOK17') species(name=u'TMBKET', atoms='C:9 H:10 O:3', thermo=(NASA([300.00, 1494.00], [-9.46162756E+00, 1.49116055E-01, -1.50500744E-04, 7.28884952E-08, -1.33369524E-11, -2.36062834E+04, 7.07452181E+01]), NASA([1494.00, 5000.00], [ 2.87004158E+01, 2.90606087E-02, -1.03774930E-05, 1.66359641E-09, -9.88170310E-14, -3.33870626E+04, -1.22524227E+02])), transport=gas_transport(geom='nonlinear', diam=5.96, well_depth=523.6, rot_relax=1.0), note=u'9/25/17GOK17') #################################################################### # # Reactions # #################################################################### ############################ N-C12H26 ########################## reaction('NC12H26 + O2 => NC12H25 + HO2', [2.000000e+15, 0.0, 50150.0]) reaction('NC12H26 + OH => NC12H25 + H2O', [3.000000e+07, 1.85, 58.5]) reaction('NC12H26 + H => NC12H25 + H2', [2.000000e+08, 2.0, 2500.0]) reaction('NC12H26 + HO2 => NC12H25 + H2O2', [2.120000e+14, 0.0, 17690.0]) reaction('NC12H25 + O2 => NC12H25O2', [2.000000e+11, 0.0, 1550.0]) reaction('NC12H25O2 => NC12H24OOH', [5.510000e+13, 0.0, 19000.0]) reaction('NC12H24OOH + O2 => NOOC12H24OOH', [2.000000e+11, 0.0, 0.0]) reaction('NOOC12H24OOH => NC12ket + OH', [8.910000e+10, 0.0, 17000.0]) reaction('NC12ket => 2 C5H11CO + H2O', [1.980000e+16, 0.0, 41000.0]) reaction('NC12H25 + O2 => NC12H24 + HO2', [3.160000e+11, 0.0, 6000.0]) reaction('NC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) reaction('NC12H25 => 5 C2H4 + C2H5', [4.000000e+13, 0.0, 28810.0]) ############################ I-C12H26 ########################## reaction('IC12H26 + O2 => IC12H25 + HO2', [2.000000e+15, 0.0, 50150.0]) reaction('IC12H26 + OH => IC12H25 + H2O', [3.000000e+07, 1.85, 58.5]) reaction('IC12H26 + H => IC12H25 + H2', [2.000000e+08, 2.0, 2500.0]) reaction('IC12H26 + HO2 => IC12H25 + H2O2', [2.120000e+14, 0.0, 17690.0]) reaction('IC12H25 + O2 => IC12H25O2', [2.000000e+11, 0.0, 4000.0]) reaction('IC12H25O2 => IC12H24OOH', [5.510000e+13, 0.0, 19000.0]) reaction('IC12H24OOH + O2 => IOOC12H24OOH', [2.000000e+11, 0.0, 0.0]) reaction('IOOC12H24OOH => IC12ket + OH', [8.910000e+10, 0.0, 17000.0]) reaction('IC12ket => 2 C5H11CO + H2O', [1.980000e+16, 0.0, 41000.0]) reaction('IC12H25 + O2 => IC12H24 + HO2', [3.160000e+11, 0.0, 6000.0]) reaction('IC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) reaction('IC12H25 => 5 C2H4 + C2H5', [4.000000e+13, 0.0, 28810.0]) ############################ N-C10H22 ########################## reaction('NC10H22 + O2 => C10H21 + HO2', [2.000000e+15, 0.0, 50150.0]) reaction('NC10H22 + OH => C10H21 + H2O', [3.000000e+07, 1.85, 58.5]) reaction('NC10H22 + H => C10H21 + H2', [2.000000e+08, 2.0, 2500.0]) reaction('NC10H22 + HO2 => C10H21 + H2O2', [2.120000e+14, 0.0, 17690.0]) reaction('C10H21 + O2 => C10H21O2', [2.000000e+11, 0.0, 2800.0]) reaction('C10H21O2 => C10H20OOH', [5.510000e+13, 0.0, 19000.0]) reaction('C10H20OOH + O2 => OOC10H20OOH', [2.000000e+11, 0.0, 0.0]) reaction('OOC10H20OOH => C10ket + OH', [8.910000e+10, 0.0, 17000.0]) reaction('C10ket => CH2O + C5H11CO + OH + C2H5 + CH', [1.980000e+16, 0.0, 41000.0]) reaction('C10H21 + O2 => C10H20 + HO2', [3.160000e+11, 0.0, 6000.0]) reaction('C10H20 + O2 => 4 C2H4 + 2 CH2O', [3.160000e+13, 0.0, 10000.0]) reaction('C10H21 => 4 C2H4 + C2H5', [4.000000e+13, 0.0, 28810.0]) ############################ I-C8H18 ########################## reaction('IC8H18 + O2 => C8H17 + HO2', [2.000000e+15, 0.0, 50150.0]) reaction('IC8H18 + OH => C8H17 + H2O', [3.000000e+07, 1.85, 58.5]) reaction('IC8H18 + H => C8H17 + H2', [2.000000e+08, 2.0, 2500.0]) reaction('IC8H18 + HO2 => C8H17 + H2O2', [2.120000e+14, 0.0, 17690.0]) reaction('C8H17 + O2 => C8H17O2', [2.000000e+11, 0.0, 5000.0]) reaction('C8H17O2 => C8H16OOH', [5.510000e+13, 0.0, 19000.0]) reaction('C8H16OOH + O2 => OOC8H16OOH', [2.000000e+11, 0.0, 0.0]) reaction('OOC8H16OOH => C8ket + OH', [8.910000e+10, 0.0, 17000.0]) reaction('C8ket => CH2O + C5H11CO + OH + CH2', [1.980000e+16, 0.0, 41000.0]) reaction('C8H17 + O2 => C8H16 + HO2', [3.160000e+11, 0.0, 6000.0]) reaction('C8H16 + O2 => 3 C2H4 + 2 CH2O', [3.160000e+13, 0.0, 10000.0]) reaction('C8H17 => 3 C2H4 + C2H5', [4.000000e+13, 0.0, 28810.0]) ############################ methylnaphtalene ########################## reaction('C10H7CH3 => C10H7 + CH3', [3.0e+11, 1.5, 67000]) reaction('O2 + C10H7 => C5H4 + C4H3 + CO2', [2.600000e+13, 0.0, 6120.0]) reaction('C10H7 + H => 2 C5H4', [2.0e+14, 0.0, 7000]) ############################ TMBENZ ########################## reaction('OH + O-XYLCH2 => C2H4 + C4H4 + C2H2 + CH2O', [6.000000e+13, 0.0, 0.0]) reaction('HO2 + O-XYLCH2 => OH + CH2O + C2H4 + C4H4 + C2H', [1.000000e+13, 0.0, 4800.0]) reaction('TMBENZ + H => O-XYLCH2 + H2', [1.660000e+14, 0.0, 9480.0]) reaction('TMBENZ + O => O-XYLCH2 + OH', [1.510000e+05, 2.57, 3150.0]) reaction('TMBENZ + OH => O-XYLCH2 + H2O', [3.540000e+05, 2.39, -602.0]) reaction('TMBENZ + O2 => O-XYLCH2 + HO2', [8.720000e+07, 2.5, 46000.0]) reaction('TMBENZ + HO2 => O-XYLCH2 + H2O2', [4.200000e+13, 0.0, 18900.0]) reaction('TMBENZ + CH3 => O-XYLCH2 + CH4', [5.120000e+00, 3.8, 7400.0]) pdep_arrhenius('O-XYLCH2 + O2 <=> O-XYLCH2OO', [(0.1, 'atm'), 3.280000e+46, -11.59, 9000.0], [(1.0, 'atm'), 2.820000e+45, -10.974, 9730.0], [(10.0, 'atm'), 9.560000e+38, -8.765, 8430.0], [(100.0, 'atm'), 4.600000e+31, -6.36, 6510.0]) reaction('O-XYLCH2OO <=> O-CH2TOLCH2OOH', [1.000000e+09, 0.85, 27800.0]) pdep_arrhenius('O-CH2TOLCH2OOH + O2 => O2CH2TOLCH2OOH', [(0.1, 'atm'), 3.280000e+46, -11.59, 9000.0], [(1.0, 'atm'), 2.820000e+45, -10.974, 9730.0], [(10.0, 'atm'), 9.560000e+38, -8.765, 8430.0], [(100.0, 'atm'), 4.600000e+31, -6.36, 6510.0]) pdep_arrhenius('O2CH2TOLCH2OOH => O-CH2TOLCH2OOH + O2', [(0.1, 'atm'), 6.820000e+45, -10.7, 31200.0], [(1.0, 'atm'), 1.140000e+46, -10.48, 32400.0], [(10.0, 'atm'), 1.720000e+46, -10.2, 34700.0], [(100.0, 'atm'), 5.890000e+46, -10.05, 37400.0]) reaction('O2CH2TOLCH2OOH => OH + TMBKET', [1.000000e+09, 0.85, 27800.0]) reaction('TMBKET => OH + C5H4 + C2H2 + CH2O + HCO', [3.000000e+16, 0.0, 43000.0]) ############################ DECALIN ########################## reaction('DECALIN + O2 => RDECALIN + HO2', [2.000000e+15, 0.0, 50150.0]) reaction('DECALIN + OH => RDECALIN + H2O', [3.000000e+07, 1.85, 58.5]) reaction('DECALIN + H => RDECALIN + H2', [2.000000e+08, 2.0, 2500.0]) reaction('DECALIN + HO2 => RDECALIN + H2O2', [2.120000e+14, 0.0, 17690.0]) reaction('RDECALIN + O2 => RDECOO', [2.000000e+11, 0.0, 5300.0]) reaction('RDECOO => QDECOOH', [5.510000e+13, 0.0, 19000.0]) reaction('QDECOOH + O2 => ZDECA', [2.000000e+11, 0.0, 0.0]) reaction('ZDECA => KHDECA + OH', [8.910000e+10, 0.0, 17000.0]) reaction('KHDECA => OH + C5H11CO + C2H3 + CH + CO', [1.980000e+16, 0.0, 41000.0]) reaction('RDECALIN + O2 => C10H16 + HO2', [3.160000e+11, 0.0, 6000.0]) reaction('C10H16 + O2 => 3 C2H4 + C2H + CH3O + CO', [3.160000e+13, 0.0, 10000.0]) reaction('RDECALIN => C4H4 + C2H4 + C2H4 + CH4 + CH', [4.000000e+13, 0.0, 28810.0]) ############################ C6 ########################## # # Include C6 rxn if IC8H18, NC10H22 and/or NC12H26 is used # ########################################################## reaction('C5H11CO + O2 => C2H5 + C2H4 + CH + CO + HO2', [3.160000e+13, 0.0, 10000.0]) ############################ C5 ########################## reaction('C5H4 + H => C2H3 + C2H + CH', [1.0e+13, 0, 8500]) reaction('C5H4 + O2 => C2H3 + C2H + CO2', [3.0e+13, 0, 30000]) reaction('C5H4 + H => C4H3 + CH2', [1.6e+14, 0, 4800]) ############################ C4 ########################## reaction('H + C4H4 => H2 + C4H3', [3.0e+13, 0, 8240.0]) reaction('CH3 + C4H4 => CH4 + C4H3', [5.000000e+13, 0.0, 16800.0]) reaction('H + C4H3 => C4H4', [2.0e+14, 0, 820]) reaction('H + C4H3 => H2 + C4H2', [6.0e+13, 0.0, 0.0]) reaction('OH + C4H3 => H2O + C4H2', [2.000000e+12, 0.0, 0.0]) three_body_reaction( ' C4H2 + M => 2 C2H + M ', [5.0e+14, 0, 30000]) reaction('OH + C4H2 => CO + C2H2 + CH', [3.000000e+12, 0.0, 5000.0]) ############################ C2 ########################## three_body_reaction( ' C2H5 + M => C2H4 + H + M ', [1.0e+15, 0, 30000]) three_body_reaction( ' C2H4 + H + M => C2H5 + M ', [4.17e+12, 0, 10030]) reaction( ' C2H5 + H => CH3 + CH3 ', [12.0e+13, 0, 0]) reaction( ' C2H4 => C2H3 + H ', [5.0e+12, 0, 41500]) reaction( ' C2H4 + H => C2H5', [25.0e+12, 1, 5000]) reaction( ' C2H4 + O => HCO + CH3 ', [3.31e+12, 0, 1130]) reaction( ' HCO + CH3 => C2H4 + O', [1.58e+11, 0, 25000]) reaction( ' C2H4 + OH => C2H3 + H2O ', [4.79e+12, 0, 1230]) reaction( ' C2H3 + H2O => C2H4 + OH', [1.2e+12, 0, 14000]) reaction( ' C2H4 + CH3 => C2H3 + CH4', [1e+13, 0, 13000]) reaction( ' C2H3 + CH4 => C2H4 + CH3', [3.02e+13, 0, 12580]) three_body_reaction( ' C2H2 + H + M => C2H3 + M ', [1.23e+11, 1, 10360]) reaction( ' C2H3 + H => C2H2 + H2 ', [2e+13, 0, 2500]) reaction( ' C2H3 => C2H + H2 ', [5.0e+12, 0, 41500]) three_body_reaction( ' C2H + H + M => C2H2 + M ', [1.1e+09, 1, 770]) reaction( ' C2H2 + H => C2H + H2 ', [2e+14, 0, 19000]) reaction( ' C2H2 + OH => C2H + H2O ', [8.0e+12, 0, 5000]) reaction( ' C2H + H2O => C2H2 + OH ', [5.37e+12, 0, 16360]) reaction( ' C2H2 + O => C2H + OH ', [3.24e+15, 0.6, 12000]) reaction( ' C2H + OH => C2H2 + O ', [2.95e+14, 0.6, 910]) reaction( ' C2H + O2 => HCO + CO ', [1e+13, 0, 6500]) reaction( ' HCO + CO => C2H + O2 ', [8.51e+12, 0, 138400]) ############################ C1 ########################## reaction( "H + O2 => OH + O", [2.1E+14, 0, 16800]) reaction( "OH + O => H + O2", [1.4E+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", [7.0E+09, 1.3, 18588]) reaction( "OH + OH => O + H2O", [6.00000E+08, 1.3, 0]) reaction( "O + H2O => OH + OH", [5.90000E+09, 1.3, 17029]) three_body_reaction( "H + O2 + M => HO2 + M", [0.6E+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", [1.57E+09, 1.3, 20900]) falloff_reaction( "CH4 (+ M) => CH3 + H (+ M)", kf = [6.30000E+14, 0, 104000], kf0 = [1.00000E+17, 0, 86000], efficiencies = " NC12H26:3 IC12H26:3 NC10H22:3 IC8H18:3 C10H7CH3:3 TMBENZ:3 DECALIN: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 = " NC12H26:3 IC12H26:3 NC10H22:3 IC8H18:3 C10H7CH3:3 TMBENZ:3 DECALIN: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", [1.2E+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", [5.0E+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", [8.0E+13, 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 ", [4.0E+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]) three_body_reaction( "CO2 + M => CO + O + M", [0.1E+11, 0, 45500])