2042 lines
74 KiB
Text
2042 lines
74 KiB
Text
"""
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GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
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See README30 file at anonymous FTP site unix.sri.com, directory gri;
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WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
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through http://www.gri.org , under 'Basic Research',
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for additional information, contacts, and disclaimer
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"""
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units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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ideal_gas(name='gas',
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elements="O H C N Ar E",
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species="""H2 H O O2 OH H2O HO2
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H2O2 C CH CH2 CH2(S) CH3 CH4
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CO CO2 HCO CH2O CH2OH CH3O CH3OH
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C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO
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CH2CO HCCOH N NH NH2 NH3 NNH
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NO NO2 N2O HNO CN HCN H2CN
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HCNN HCNO HOCN HNCO NCO N2 AR
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C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
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reactions='all',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name=u'H2',
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atoms='H:2',
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thermo=(NASA([200.00, 1000.00],
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[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
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2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
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6.83010238E-01]),
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NASA([1000.00, 3500.00],
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[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
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-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
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-3.20502331E+00])),
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transport=gas_transport(geom='linear',
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diam=2.92,
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well_depth=38.0,
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polar=0.79,
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rot_relax=280.0),
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note=u'TPIS78')
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species(name=u'H',
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atoms='H:1',
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thermo=(NASA([200.00, 1000.00],
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[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
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2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
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-4.46682853E-01]),
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NASA([1000.00, 3500.00],
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[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
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-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
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-4.46682914E-01])),
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transport=gas_transport(geom='atom',
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diam=2.05,
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well_depth=145.0),
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note=u'L7/88')
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species(name=u'O',
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atoms='O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06,
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-6.12806624E-09, 2.11265971E-12, 2.91222592E+04,
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2.05193346E+00]),
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NASA([1000.00, 3500.00],
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[ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08,
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-1.00177799E-11, 1.22833691E-15, 2.92175791E+04,
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4.78433864E+00])),
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transport=gas_transport(geom='atom',
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diam=2.75,
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well_depth=80.0),
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note=u'L1/90')
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species(name=u'O2',
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atoms='O:2',
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thermo=(NASA([200.00, 1000.00],
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[ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
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-9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
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3.65767573E+00]),
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NASA([1000.00, 3500.00],
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[ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07,
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2.09470555E-10, -2.16717794E-14, -1.08845772E+03,
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5.45323129E+00])),
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transport=gas_transport(geom='linear',
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diam=3.458,
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well_depth=107.4,
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polar=1.6,
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rot_relax=3.8),
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note=u'TPIS89')
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species(name=u'OH',
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atoms='H:1 O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06,
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-3.88113333E-09, 1.36411470E-12, 3.61508056E+03,
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-1.03925458E-01]),
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NASA([1000.00, 3500.00],
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[ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07,
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-8.79461556E-11, 1.17412376E-14, 3.85865700E+03,
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4.47669610E+00])),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note=u'RUS78')
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species(name=u'H2O',
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atoms='H:2 O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06,
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-5.48797062E-09, 1.77197817E-12, -3.02937267E+04,
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-8.49032208E-01]),
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NASA([1000.00, 3500.00],
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[ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07,
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-9.70419870E-11, 1.68200992E-14, -3.00042971E+04,
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4.96677010E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=2.605,
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well_depth=572.4,
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dipole=1.844,
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rot_relax=4.0),
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note=u'L8/89')
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species(name=u'HO2',
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atoms='H:1 O:2',
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thermo=(NASA([200.00, 1000.00],
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[ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05,
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-2.42763894E-08, 9.29225124E-12, 2.94808040E+02,
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3.71666245E+00]),
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NASA([1000.00, 3500.00],
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[ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07,
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1.14246370E-10, -1.07908535E-14, 1.11856713E+02,
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3.78510215E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.458,
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well_depth=107.4,
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rot_relax=1.0),
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note=u'L5/89')
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species(name=u'H2O2',
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atoms='H:2 O:2',
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thermo=(NASA([200.00, 1000.00],
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[ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05,
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-2.15770813E-08, 8.62454363E-12, -1.77025821E+04,
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3.43505074E+00]),
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NASA([1000.00, 3500.00],
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[ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06,
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3.71185986E-10, -2.87908305E-14, -1.78617877E+04,
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2.91615662E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.458,
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well_depth=107.4,
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rot_relax=3.8),
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note=u'L7/88')
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species(name=u'C',
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atoms='C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07,
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-7.32234889E-10, 2.66521446E-13, 8.54438832E+04,
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4.53130848E+00]),
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NASA([1000.00, 3500.00],
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[ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08,
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3.74291029E-11, -4.87277893E-15, 8.54512953E+04,
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4.80150373E+00])),
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transport=gas_transport(geom='atom',
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diam=3.298,
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well_depth=71.4),
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note=u'L11/88')
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species(name=u'CH',
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atoms='H:1 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06,
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3.16217327E-09, -1.40609067E-12, 7.07972934E+04,
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2.08401108E+00]),
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NASA([1000.00, 3500.00],
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[ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07,
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-1.30687849E-10, 1.76079383E-14, 7.10124364E+04,
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5.48497999E+00])),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note=u'TPIS79')
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species(name=u'CH2',
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atoms='H:2 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06,
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-3.85091153E-09, 1.68741719E-12, 4.60040401E+04,
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1.56253185E+00]),
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NASA([1000.00, 3500.00],
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[ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06,
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2.60179549E-10, -1.87727567E-14, 4.62636040E+04,
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6.17119324E+00])),
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transport=gas_transport(geom='linear',
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diam=3.8,
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well_depth=144.0),
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note=u'LS/93')
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species(name=u'CH2(S)',
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atoms='H:2 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06,
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-6.68815981E-09, 1.94314737E-12, 5.04968163E+04,
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-7.69118967E-01]),
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NASA([1000.00, 3500.00],
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[ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06,
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4.17906000E-10, -3.39716365E-14, 5.09259997E+04,
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8.62650169E+00])),
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transport=gas_transport(geom='linear',
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diam=3.8,
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well_depth=144.0),
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note=u'LS/93')
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species(name=u'CH3',
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atoms='H:3 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06,
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-6.87117425E-09, 2.54385734E-12, 1.64449988E+04,
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1.60456433E+00]),
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NASA([1000.00, 3500.00],
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[ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06,
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5.95684644E-10, -4.67154394E-14, 1.67755843E+04,
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8.48007179E+00])),
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transport=gas_transport(geom='linear',
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diam=3.8,
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well_depth=144.0),
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note=u'L11/89')
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species(name=u'CH4',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.746,
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well_depth=141.4,
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polar=2.6,
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rot_relax=13.0),
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note=u'L8/88')
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species(name=u'CO',
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atoms='C:1 O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06,
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9.07005884E-10, -9.04424499E-13, -1.43440860E+04,
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3.50840928E+00]),
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NASA([1000.00, 3500.00],
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[ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07,
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2.30053008E-10, -2.03647716E-14, -1.41518724E+04,
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7.81868772E+00])),
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transport=gas_transport(geom='linear',
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diam=3.65,
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well_depth=98.1,
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polar=1.95,
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rot_relax=1.8),
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note=u'TPIS79')
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species(name=u'CO2',
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atoms='C:1 O:2',
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thermo=(NASA([200.00, 1000.00],
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[ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06,
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2.45919022E-09, -1.43699548E-13, -4.83719697E+04,
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9.90105222E+00]),
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|
NASA([1000.00, 3500.00],
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|
[ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06,
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5.23490188E-10, -4.72084164E-14, -4.87591660E+04,
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2.27163806E+00])),
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transport=gas_transport(geom='linear',
|
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diam=3.763,
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well_depth=244.0,
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polar=2.65,
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rot_relax=2.1),
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note=u'L7/88')
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species(name=u'HCO',
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atoms='H:1 C:1 O:1',
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thermo=(NASA([200.00, 1000.00],
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|
[ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05,
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-1.33144093E-08, 4.33768865E-12, 3.83956496E+03,
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|
3.39437243E+00]),
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|
NASA([1000.00, 3500.00],
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|
[ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06,
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|
5.89161778E-10, -5.33508711E-14, 4.01191815E+03,
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9.79834492E+00])),
|
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transport=gas_transport(geom='nonlinear',
|
|
diam=3.59,
|
|
well_depth=498.0),
|
|
note=u'L12/89')
|
|
|
|
species(name=u'CH2O',
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atoms='H:2 C:1 O:1',
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|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05,
|
|
-3.79285261E-08, 1.31772652E-11, -1.43089567E+04,
|
|
6.02812900E-01]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06,
|
|
1.00641212E-09, -8.83855640E-14, -1.39958323E+04,
|
|
1.36563230E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.59,
|
|
well_depth=498.0,
|
|
rot_relax=2.0),
|
|
note=u'L8/88')
|
|
|
|
species(name=u'CH2OH',
|
|
atoms='H:3 C:1 O:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06,
|
|
-1.04532012E-08, 4.36967278E-12, -3.19391367E+03,
|
|
5.47302243E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 3.69266569E+00, 8.64576797E-03, -3.75101120E-06,
|
|
7.87234636E-10, -6.48554201E-14, -3.24250627E+03,
|
|
5.81043215E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.69,
|
|
well_depth=417.0,
|
|
dipole=1.7,
|
|
rot_relax=2.0),
|
|
note=u'GUNL93')
|
|
|
|
species(name=u'CH3O',
|
|
atoms='H:3 C:1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06,
|
|
-7.37763600E-09, 2.07561000E-12, 9.78601100E+02,
|
|
1.31521770E+01]),
|
|
NASA([1000.00, 3000.00],
|
|
[ 3.77079900E+00, 7.87149700E-03, -2.65638400E-06,
|
|
3.94443100E-10, -2.11261600E-14, 1.27832520E+02,
|
|
2.92957500E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.69,
|
|
well_depth=417.0,
|
|
dipole=1.7,
|
|
rot_relax=2.0),
|
|
note=u'121686')
|
|
|
|
species(name=u'CH3OH',
|
|
atoms='H:4 C:1 O:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05,
|
|
-7.10806889E-08, 2.61352698E-11, -2.56427656E+04,
|
|
-1.50409823E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06,
|
|
1.38171085E-09, -1.17060220E-13, -2.53748747E+04,
|
|
1.45023623E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.626,
|
|
well_depth=481.8,
|
|
rot_relax=1.0),
|
|
note=u'L8/88')
|
|
|
|
species(name=u'C2H',
|
|
atoms='H:1 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05,
|
|
2.94791045E-08, -1.09331511E-11, 6.68393932E+04,
|
|
6.22296438E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06,
|
|
3.04190252E-10, -1.77232770E-14, 6.71210650E+04,
|
|
6.63589475E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=4.1,
|
|
well_depth=209.0,
|
|
rot_relax=2.5),
|
|
note=u'L1/91')
|
|
|
|
species(name=u'C2H2',
|
|
atoms='H:2 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05,
|
|
2.80152437E-08, -8.50072974E-12, 2.64289807E+04,
|
|
1.39397051E+01]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06,
|
|
4.67412171E-10, -3.61235213E-14, 2.59359992E+04,
|
|
-1.23028121E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=4.1,
|
|
well_depth=209.0,
|
|
rot_relax=2.5),
|
|
note=u'L1/91')
|
|
|
|
species(name=u'C2H3',
|
|
atoms='H:3 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05,
|
|
-3.57657847E-08, 1.47150873E-11, 3.48598468E+04,
|
|
8.51054025E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06,
|
|
1.01763288E-09, -8.62607041E-14, 3.46128739E+04,
|
|
7.78732378E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.1,
|
|
well_depth=209.0,
|
|
rot_relax=1.0),
|
|
note=u'L2/92')
|
|
|
|
species(name=u'C2H4',
|
|
atoms='H:4 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05,
|
|
-6.91588753E-08, 2.69884373E-11, 5.08977593E+03,
|
|
4.09733096E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06,
|
|
1.47222923E-09, -1.25706061E-13, 4.93988614E+03,
|
|
1.03053693E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.971,
|
|
well_depth=280.8,
|
|
rot_relax=1.5),
|
|
note=u'L1/91')
|
|
|
|
species(name=u'C2H5',
|
|
atoms='H:5 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05,
|
|
-5.99126606E-08, 2.30509004E-11, 1.28416265E+04,
|
|
4.70720924E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06,
|
|
1.75217689E-09, -1.49641576E-13, 1.28575200E+04,
|
|
1.34624343E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.302,
|
|
well_depth=252.3,
|
|
rot_relax=1.5),
|
|
note=u'L12/92')
|
|
|
|
species(name=u'C2H6',
|
|
atoms='H:6 C:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05,
|
|
-7.08466285E-08, 2.68685771E-11, -1.15222055E+04,
|
|
2.66682316E+00]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05,
|
|
2.21412001E-09, -1.90002890E-13, -1.14263932E+04,
|
|
1.51156107E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.302,
|
|
well_depth=252.3,
|
|
rot_relax=1.5),
|
|
note=u'L8/88')
|
|
|
|
species(name=u'HCCO',
|
|
atoms='H:1 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05,
|
|
1.72757590E-08, -5.06648110E-12, 2.00594490E+04,
|
|
1.24904170E+01]),
|
|
NASA([1000.00, 4000.00],
|
|
[ 5.62820580E+00, 4.08534010E-03, -1.59345470E-06,
|
|
2.86260520E-10, -1.94078320E-14, 1.93272150E+04,
|
|
-3.93025950E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.5,
|
|
well_depth=150.0,
|
|
rot_relax=1.0),
|
|
note=u'SRIC91')
|
|
|
|
species(name=u'CH2CO',
|
|
atoms='H:2 C:2 O:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05,
|
|
9.34397568E-09, -2.01457615E-12, -7.04291804E+03,
|
|
1.22156480E+01]),
|
|
NASA([1000.00, 3500.00],
|
|
[ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06,
|
|
9.23345882E-10, -7.94838201E-14, -7.55105311E+03,
|
|
6.32247205E-01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note=u'L5/90')
|
|
|
|
species(name=u'HCCOH',
|
|
atoms='H:2 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05,
|
|
4.31371310E-08, -1.40145940E-11, 8.03161430E+03,
|
|
1.38743190E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.92382910E+00, 6.79236000E-03, -2.56585640E-06,
|
|
4.49878410E-10, -2.99401010E-14, 7.26462600E+03,
|
|
-7.60177420E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note=u'SRI91')
|
|
|
|
species(name=u'N',
|
|
atoms='N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, 5.61046370E+04,
|
|
4.19390870E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.41594290E+00, 1.74890650E-04, -1.19023690E-07,
|
|
3.02262450E-11, -2.03609820E-15, 5.61337730E+04,
|
|
4.64960960E+00])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=3.298,
|
|
well_depth=71.4),
|
|
note=u'L6/88')
|
|
|
|
species(name=u'NH',
|
|
atoms='H:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.49290850E+00, 3.11791980E-04, -1.48904840E-06,
|
|
2.48164420E-09, -1.03569670E-12, 4.18806290E+04,
|
|
1.84832780E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.78369280E+00, 1.32984300E-03, -4.24780470E-07,
|
|
7.83485010E-11, -5.50444700E-15, 4.21208480E+04,
|
|
5.74077990E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=2.65,
|
|
well_depth=80.0,
|
|
rot_relax=4.0),
|
|
note=u'And94')
|
|
|
|
species(name=u'NH2',
|
|
atoms='H:2 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.20400290E+00, -2.10613850E-03, 7.10683480E-06,
|
|
-5.61151970E-09, 1.64407170E-12, 2.18859100E+04,
|
|
-1.41842480E-01]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.83474210E+00, 3.20730820E-03, -9.33908040E-07,
|
|
1.37029530E-10, -7.92061440E-15, 2.21719570E+04,
|
|
6.52041630E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.65,
|
|
well_depth=80.0,
|
|
polar=2.26,
|
|
rot_relax=4.0),
|
|
note=u'And89')
|
|
|
|
species(name=u'NH3',
|
|
atoms='H:3 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.28602740E+00, -4.66052300E-03, 2.17185130E-05,
|
|
-2.28088870E-08, 8.26380460E-12, -6.74172850E+03,
|
|
-6.25372770E-01]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.63445210E+00, 5.66625600E-03, -1.72786760E-06,
|
|
2.38671610E-10, -1.25787860E-14, -6.54469580E+03,
|
|
6.56629280E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.92,
|
|
well_depth=481.0,
|
|
dipole=1.47,
|
|
rot_relax=10.0),
|
|
note=u'J6/77')
|
|
|
|
species(name=u'NNH',
|
|
atoms='H:1 N:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.34469270E+00, -4.84970720E-03, 2.00594590E-05,
|
|
-2.17264640E-08, 7.94695390E-12, 2.87919730E+04,
|
|
2.97794100E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 3.76675440E+00, 2.89150820E-03, -1.04166200E-06,
|
|
1.68425940E-10, -1.00918960E-14, 2.86506970E+04,
|
|
4.47050670E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.798,
|
|
well_depth=71.4,
|
|
rot_relax=1.0),
|
|
note=u'T07/93')
|
|
|
|
species(name=u'NO',
|
|
atoms='O:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.21847630E+00, -4.63897600E-03, 1.10410220E-05,
|
|
-9.33613540E-09, 2.80357700E-12, 9.84462300E+03,
|
|
2.28084640E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 3.26060560E+00, 1.19110430E-03, -4.29170480E-07,
|
|
6.94576690E-11, -4.03360990E-15, 9.92097460E+03,
|
|
6.36930270E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.621,
|
|
well_depth=97.53,
|
|
polar=1.76,
|
|
rot_relax=4.0),
|
|
note=u'RUS78')
|
|
|
|
species(name=u'NO2',
|
|
atoms='O:2 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05,
|
|
-2.04754260E-08, 7.83505640E-12, 2.89661790E+03,
|
|
6.31199170E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 4.88475420E+00, 2.17239560E-03, -8.28069060E-07,
|
|
1.57475100E-10, -1.05108950E-14, 2.31649830E+03,
|
|
-1.17416950E-01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.5,
|
|
well_depth=200.0,
|
|
rot_relax=1.0),
|
|
note=u'L7/88')
|
|
|
|
species(name=u'N2O',
|
|
atoms='O:1 N:2',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05,
|
|
9.68198060E-09, -2.93071820E-12, 8.74177440E+03,
|
|
1.07579920E+01]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 4.82307290E+00, 2.62702510E-03, -9.58508740E-07,
|
|
1.60007120E-10, -9.77523030E-15, 8.07340480E+03,
|
|
-2.20172070E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.828,
|
|
well_depth=232.4,
|
|
rot_relax=1.0),
|
|
note=u'L7/88')
|
|
|
|
species(name=u'HNO',
|
|
atoms='H:1 O:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05,
|
|
-1.71370940E-08, 5.54545730E-12, 1.15482970E+04,
|
|
1.74984170E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.97925090E+00, 3.49440590E-03, -7.85497780E-07,
|
|
5.74795940E-11, -1.93359160E-16, 1.17505820E+04,
|
|
8.60637280E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.492,
|
|
well_depth=116.7,
|
|
rot_relax=1.0),
|
|
note=u'And93')
|
|
|
|
species(name=u'CN',
|
|
atoms='C:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 3.61293510E+00, -9.55513270E-04, 2.14429770E-06,
|
|
-3.15163230E-10, -4.64303560E-13, 5.17083400E+04,
|
|
3.98049950E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 3.74598050E+00, 4.34507750E-05, 2.97059840E-07,
|
|
-6.86518060E-11, 4.41341730E-15, 5.15361880E+04,
|
|
2.78676010E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.856,
|
|
well_depth=75.0,
|
|
rot_relax=1.0),
|
|
note=u'HBH92')
|
|
|
|
species(name=u'HCN',
|
|
atoms='H:1 C:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.25898860E+00, 1.00511700E-02, -1.33517630E-05,
|
|
1.00923490E-08, -3.00890280E-12, 1.47126330E+04,
|
|
8.91644190E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 3.80223920E+00, 3.14642280E-03, -1.06321850E-06,
|
|
1.66197570E-10, -9.79975700E-15, 1.44072920E+04,
|
|
1.57546010E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.63,
|
|
well_depth=569.0,
|
|
rot_relax=1.0),
|
|
note=u'GRI/98')
|
|
|
|
species(name=u'H2CN',
|
|
atoms='H:2 C:1 N:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.85166100E+00, 5.69523310E-03, 1.07114000E-06,
|
|
-1.62261200E-09, -2.35110810E-13, 2.86378200E+04,
|
|
8.99275110E+00]),
|
|
NASA([1000.00, 4000.00],
|
|
[ 5.20970300E+00, 2.96929110E-03, -2.85558910E-07,
|
|
-1.63555000E-10, 3.04325890E-14, 2.76771090E+04,
|
|
-4.44447800E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.63,
|
|
well_depth=569.0,
|
|
rot_relax=1.0),
|
|
note=u'41687')
|
|
|
|
species(name=u'HCNN',
|
|
atoms='H:1 C:1 N:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.52431940E+00, 1.59606190E-02, -1.88163540E-05,
|
|
1.21255400E-08, -3.23573780E-12, 5.42619840E+04,
|
|
1.16758700E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.89463620E+00, 3.98959590E-03, -1.59823800E-06,
|
|
2.92493950E-10, -2.00946860E-14, 5.34529410E+04,
|
|
-5.10305020E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.5,
|
|
well_depth=150.0,
|
|
rot_relax=1.0),
|
|
note=u'SRI/94')
|
|
|
|
species(name=u'HCNO',
|
|
atoms='H:1 C:1 O:1 N:1',
|
|
thermo=(NASA([300.00, 1382.00],
|
|
[ 2.64727989E+00, 1.27505342E-02, -1.04794236E-05,
|
|
4.41432836E-09, -7.57521466E-13, 1.92990252E+04,
|
|
1.07332972E+01]),
|
|
NASA([1382.00, 5000.00],
|
|
[ 6.59860456E+00, 3.02778626E-03, -1.07704346E-06,
|
|
1.71666528E-10, -1.01439391E-14, 1.79661339E+04,
|
|
-1.03306599E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.828,
|
|
well_depth=232.4,
|
|
rot_relax=1.0),
|
|
note=u'BDEA94')
|
|
|
|
species(name=u'HOCN',
|
|
atoms='H:1 C:1 O:1 N:1',
|
|
thermo=(NASA([300.00, 1368.00],
|
|
[ 3.78604952E+00, 6.88667922E-03, -3.21487864E-06,
|
|
5.17195767E-10, 1.19360788E-14, -2.82698400E+03,
|
|
5.63292162E+00]),
|
|
NASA([1368.00, 5000.00],
|
|
[ 5.89784885E+00, 3.16789393E-03, -1.11801064E-06,
|
|
1.77243144E-10, -1.04339177E-14, -3.70653331E+03,
|
|
-6.18167825E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.828,
|
|
well_depth=232.4,
|
|
rot_relax=1.0),
|
|
note=u'BDEA94')
|
|
|
|
species(name=u'HNCO',
|
|
atoms='H:1 C:1 O:1 N:1',
|
|
thermo=(NASA([300.00, 1478.00],
|
|
[ 3.63096317E+00, 7.30282357E-03, -2.28050003E-06,
|
|
-6.61271298E-10, 3.62235752E-13, -1.55873636E+04,
|
|
6.19457727E+00]),
|
|
NASA([1478.00, 5000.00],
|
|
[ 6.22395134E+00, 3.17864004E-03, -1.09378755E-06,
|
|
1.70735163E-10, -9.95021955E-15, -1.66599344E+04,
|
|
-8.38224741E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.828,
|
|
well_depth=232.4,
|
|
rot_relax=1.0),
|
|
note=u'BDEA94')
|
|
|
|
species(name=u'NCO',
|
|
atoms='C:1 O:1 N:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.82693080E+00, 8.80516880E-03, -8.38661340E-06,
|
|
4.80169640E-09, -1.33135950E-12, 1.46824770E+04,
|
|
9.55046460E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 5.15218450E+00, 2.30517610E-03, -8.80331530E-07,
|
|
1.47890980E-10, -9.09779960E-15, 1.40041230E+04,
|
|
-2.54426600E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.828,
|
|
well_depth=232.4,
|
|
rot_relax=1.0),
|
|
note=u'EA93')
|
|
|
|
species(name=u'N2',
|
|
atoms='N:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06,
|
|
5.64151500E-09, -2.44485400E-12, -1.02089990E+03,
|
|
3.95037200E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07,
|
|
1.00970380E-10, -6.75335100E-15, -9.22797700E+02,
|
|
5.98052800E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.621,
|
|
well_depth=97.53,
|
|
polar=1.76,
|
|
rot_relax=4.0),
|
|
note=u'121286')
|
|
|
|
species(name=u'AR',
|
|
atoms='Ar:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
|
|
4.36600000E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
|
|
4.36600000E+00])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=3.33,
|
|
well_depth=136.5),
|
|
note=u'120186')
|
|
|
|
species(name=u'C3H7',
|
|
atoms='H:7 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.05155180E+00, 2.59919800E-02, 2.38005400E-06,
|
|
-1.96095690E-08, 9.37324700E-12, 1.06318630E+04,
|
|
2.11225590E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.70269870E+00, 1.60442030E-02, -5.28332200E-06,
|
|
7.62985900E-10, -3.93922840E-14, 8.29843360E+03,
|
|
-1.54801800E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.982,
|
|
well_depth=266.8,
|
|
rot_relax=1.0),
|
|
note=u'L9/84')
|
|
|
|
species(name=u'C3H8',
|
|
atoms='H:8 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 9.33553810E-01, 2.64245790E-02, 6.10597270E-06,
|
|
-2.19774990E-08, 9.51492530E-12, -1.39585200E+04,
|
|
1.92016910E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.53413680E+00, 1.88722390E-02, -6.27184910E-06,
|
|
9.14756490E-10, -4.78380690E-14, -1.64675160E+04,
|
|
-1.78923490E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.982,
|
|
well_depth=266.8,
|
|
rot_relax=1.0),
|
|
note=u'L4/85')
|
|
|
|
species(name=u'CH2CHO',
|
|
atoms='H:3 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06,
|
|
-7.15858300E-09, 2.86738500E-12, 1.52147660E+03,
|
|
9.55829000E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.97567000E+00, 8.13059100E-03, -2.74362400E-06,
|
|
4.07030400E-10, -2.17601700E-14, 4.90321800E+02,
|
|
-5.04525100E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note=u'SAND86')
|
|
|
|
species(name=u'CH3CHO',
|
|
atoms='H:4 C:2 O:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05,
|
|
-5.74586110E-08, 2.19311120E-11, -2.15728780E+04,
|
|
4.10301590E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06,
|
|
6.83724510E-10, -4.09848630E-14, -2.25931220E+04,
|
|
-3.48079170E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note=u'L8/88')
|
|
|
|
species(name=u'HCO+',
|
|
atoms='H:1 C:1 E:-1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06,
|
|
2.11893880E-10, -1.37041500E-14, 9.88840780E+04,
|
|
2.07861357E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.47397360E+00, 8.67155900E-03, -1.00315000E-05,
|
|
6.71705270E-09, -1.78726740E-12, 9.91466080E+04,
|
|
8.17571187E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.59,
|
|
well_depth=498.0),
|
|
note=u'SAND86')
|
|
|
|
species(name=u'H3O+',
|
|
atoms='H:3 E:-1 O:1',
|
|
thermo=(NASA([298.15, 1000.00],
|
|
[ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06,
|
|
2.73577439E-10, -1.54093985E-14, 7.09729113E+04,
|
|
7.45850779E+00]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 3.79295270E+00, -9.10854000E-04, 1.16363549E-05,
|
|
-1.21364887E-08, 4.26159663E-12, 7.07512401E+04,
|
|
1.47156856E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.605,
|
|
well_depth=572.4,
|
|
dipole=1.844,
|
|
rot_relax=4.0),
|
|
note=u'SAND86')
|
|
|
|
species(name=u'E-',
|
|
atoms='E:1',
|
|
thermo=(NASA([200.00, 1000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
|
|
-1.17246902E+01]),
|
|
NASA([1000.00, 6000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
|
|
-1.17246902E+01])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=3.59,
|
|
well_depth=498.0),
|
|
note=u'SAND86')
|
|
|
|
#-------------------------------------------------------------------------------
|
|
# Reaction data
|
|
#-------------------------------------------------------------------------------
|
|
|
|
# Reaction 1
|
|
three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0],
|
|
efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 2
|
|
three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 3
|
|
reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0])
|
|
|
|
# Reaction 4
|
|
reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 5
|
|
reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0])
|
|
|
|
# Reaction 6
|
|
reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 7
|
|
reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 8
|
|
reaction('O + CH2(S) <=> H2 + CO', [1.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 9
|
|
reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 10
|
|
reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 11
|
|
reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0])
|
|
|
|
# Reaction 12
|
|
falloff_reaction('O + CO (+ M) <=> CO2 (+ M)',
|
|
kf=[1.800000e+10, 0.0, 2385.0],
|
|
kf0=[6.020000e+14, 0.0, 3000.0],
|
|
efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0')
|
|
|
|
# Reaction 13
|
|
reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 14
|
|
reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 15
|
|
reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0])
|
|
|
|
# Reaction 16
|
|
reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 17
|
|
reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 18
|
|
reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0])
|
|
|
|
# Reaction 19
|
|
reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0])
|
|
|
|
# Reaction 20
|
|
reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 21
|
|
reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0])
|
|
|
|
# Reaction 22
|
|
reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0])
|
|
|
|
# Reaction 23
|
|
reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0])
|
|
|
|
# Reaction 24
|
|
reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 25
|
|
reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0])
|
|
|
|
# Reaction 26
|
|
reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 27
|
|
reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0])
|
|
|
|
# Reaction 28
|
|
reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 29
|
|
reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0])
|
|
|
|
# Reaction 30
|
|
reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0])
|
|
|
|
# Reaction 31
|
|
reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0])
|
|
|
|
# Reaction 32
|
|
reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0])
|
|
|
|
# Reaction 33
|
|
three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0],
|
|
efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0')
|
|
|
|
# Reaction 34
|
|
reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0])
|
|
|
|
# Reaction 35
|
|
reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0])
|
|
|
|
# Reaction 36
|
|
reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0])
|
|
|
|
# Reaction 37
|
|
reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0])
|
|
|
|
# Reaction 38
|
|
reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0])
|
|
|
|
# Reaction 39
|
|
three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0],
|
|
efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 40
|
|
reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0])
|
|
|
|
# Reaction 41
|
|
reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0])
|
|
|
|
# Reaction 42
|
|
reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0])
|
|
|
|
# Reaction 43
|
|
three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0],
|
|
efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0')
|
|
|
|
# Reaction 44
|
|
reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0])
|
|
|
|
# Reaction 45
|
|
reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0])
|
|
|
|
# Reaction 46
|
|
reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0])
|
|
|
|
# Reaction 47
|
|
reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0])
|
|
|
|
# Reaction 48
|
|
reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0])
|
|
|
|
# Reaction 49
|
|
reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 50
|
|
falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)',
|
|
kf=[6.000000e+14, 0.0, 0.0],
|
|
kf0=[1.040000e+26, -2.76, 1600.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0))
|
|
|
|
# Reaction 51
|
|
reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 52
|
|
falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)',
|
|
kf=[1.390000e+16, -0.534, 536.0],
|
|
kf0=[2.620000e+33, -4.76, 2440.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0',
|
|
falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0))
|
|
|
|
# Reaction 53
|
|
reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0])
|
|
|
|
# Reaction 54
|
|
falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)',
|
|
kf=[1.090000e+12, 0.48, -260.0],
|
|
kf0=[2.470000e+24, -2.57, 425.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0))
|
|
|
|
# Reaction 55
|
|
reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 56
|
|
falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)',
|
|
kf=[5.400000e+11, 0.454, 3600.0],
|
|
kf0=[1.270000e+32, -4.82, 6530.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0))
|
|
|
|
# Reaction 57
|
|
falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)',
|
|
kf=[5.400000e+11, 0.454, 2600.0],
|
|
kf0=[2.200000e+30, -4.8, 5560.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0))
|
|
|
|
# Reaction 58
|
|
reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0])
|
|
|
|
# Reaction 59
|
|
falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)',
|
|
kf=[1.055000e+12, 0.5, 86.0],
|
|
kf0=[4.360000e+31, -4.65, 5080.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0))
|
|
|
|
# Reaction 60
|
|
reaction('H + CH2OH <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 61
|
|
reaction('H + CH2OH <=> OH + CH3', [1.650000e+11, 0.65, -284.0])
|
|
|
|
# Reaction 62
|
|
reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0])
|
|
|
|
# Reaction 63
|
|
falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)',
|
|
kf=[2.430000e+12, 0.515, 50.0],
|
|
kf0=[4.660000e+41, -7.44, 14080.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0))
|
|
|
|
# Reaction 64
|
|
reaction('H + CH3O <=> H + CH2OH', [4.150000e+07, 1.63, 1924.0])
|
|
|
|
# Reaction 65
|
|
reaction('H + CH3O <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 66
|
|
reaction('H + CH3O <=> OH + CH3', [1.500000e+12, 0.5, -110.0])
|
|
|
|
# Reaction 67
|
|
reaction('H + CH3O <=> CH2(S) + H2O', [2.620000e+14, -0.23, 1070.0])
|
|
|
|
# Reaction 68
|
|
reaction('H + CH3OH <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0])
|
|
|
|
# Reaction 69
|
|
reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0])
|
|
|
|
# Reaction 70
|
|
falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)',
|
|
kf=[1.000000e+17, -1.0, 0.0],
|
|
kf0=[3.750000e+33, -4.8, 1900.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0))
|
|
|
|
# Reaction 71
|
|
falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)',
|
|
kf=[5.600000e+12, 0.0, 2400.0],
|
|
kf0=[3.800000e+40, -7.27, 7220.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0))
|
|
|
|
# Reaction 72
|
|
falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)',
|
|
kf=[6.080000e+12, 0.27, 280.0],
|
|
kf0=[1.400000e+30, -3.86, 3320.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0))
|
|
|
|
# Reaction 73
|
|
reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 74
|
|
falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)',
|
|
kf=[5.400000e+11, 0.454, 1820.0],
|
|
kf0=[6.000000e+41, -7.62, 6970.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0))
|
|
|
|
# Reaction 75
|
|
reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0])
|
|
|
|
# Reaction 76
|
|
falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)',
|
|
kf=[5.210000e+17, -0.99, 1580.0],
|
|
kf0=[1.990000e+41, -7.08, 6685.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0))
|
|
|
|
# Reaction 77
|
|
reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 78
|
|
reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0])
|
|
|
|
# Reaction 79
|
|
reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 80
|
|
reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0])
|
|
|
|
# Reaction 81
|
|
reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0])
|
|
|
|
# Reaction 82
|
|
reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 83
|
|
falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)',
|
|
kf=[4.300000e+07, 1.5, 79600.0],
|
|
kf0=[5.070000e+27, -3.42, 84350.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0))
|
|
|
|
# Reaction 84
|
|
reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0])
|
|
|
|
# Reaction 85
|
|
falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)',
|
|
kf=[7.400000e+13, -0.37, 0.0],
|
|
kf0=[2.300000e+18, -0.9, -1700.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0))
|
|
|
|
# Reaction 86
|
|
reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0])
|
|
|
|
# Reaction 87
|
|
reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 88
|
|
reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 89
|
|
reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 90
|
|
reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 91
|
|
reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 92
|
|
reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 93
|
|
reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0])
|
|
|
|
# Reaction 94
|
|
reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 95
|
|
falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)',
|
|
kf=[2.790000e+18, -1.43, 1330.0],
|
|
kf0=[4.000000e+36, -5.92, 3140.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0))
|
|
|
|
# Reaction 96
|
|
reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0])
|
|
|
|
# Reaction 97
|
|
reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0])
|
|
|
|
# Reaction 98
|
|
reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0])
|
|
|
|
# Reaction 99
|
|
reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0])
|
|
|
|
# Reaction 100
|
|
reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 101
|
|
reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0])
|
|
|
|
# Reaction 102
|
|
reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 103
|
|
reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 104
|
|
reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0])
|
|
|
|
# Reaction 105
|
|
reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0])
|
|
|
|
# Reaction 106
|
|
reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 107
|
|
reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0])
|
|
|
|
# Reaction 108
|
|
reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0])
|
|
|
|
# Reaction 109
|
|
reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0])
|
|
|
|
# Reaction 110
|
|
reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0])
|
|
|
|
# Reaction 111
|
|
reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 112
|
|
reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0])
|
|
|
|
# Reaction 113
|
|
reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0])
|
|
|
|
# Reaction 114
|
|
reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0])
|
|
|
|
# Reaction 115
|
|
reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 116
|
|
reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 117
|
|
reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 118
|
|
reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 119
|
|
reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 120
|
|
reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0])
|
|
|
|
# Reaction 121
|
|
reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0])
|
|
|
|
# Reaction 122
|
|
reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0])
|
|
|
|
# Reaction 123
|
|
reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 124
|
|
reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 125
|
|
reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 126
|
|
reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0])
|
|
|
|
# Reaction 127
|
|
reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0])
|
|
|
|
# Reaction 128
|
|
reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 129
|
|
reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 130
|
|
reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 131
|
|
falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)',
|
|
kf=[5.000000e+13, 0.0, 0.0],
|
|
kf0=[2.690000e+28, -3.74, 1936.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0))
|
|
|
|
# Reaction 132
|
|
reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0])
|
|
|
|
# Reaction 133
|
|
reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0])
|
|
|
|
# Reaction 134
|
|
reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 135
|
|
reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0])
|
|
|
|
# Reaction 136
|
|
reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0])
|
|
|
|
# Reaction 137
|
|
reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0])
|
|
|
|
# Reaction 138
|
|
reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 139
|
|
reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0])
|
|
|
|
# Reaction 140
|
|
falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)',
|
|
kf=[8.100000e+11, 0.5, 4510.0],
|
|
kf0=[2.690000e+33, -5.11, 7095.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0))
|
|
|
|
# Reaction 141
|
|
reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 142
|
|
reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0])
|
|
|
|
# Reaction 143
|
|
reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0])
|
|
|
|
# Reaction 144
|
|
reaction('CH2(S) + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 145
|
|
reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 146
|
|
reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 147
|
|
falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)',
|
|
kf=[4.820000e+17, -1.16, 1145.0],
|
|
kf0=[1.880000e+38, -6.36, 5040.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0))
|
|
|
|
# Reaction 148
|
|
reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 149
|
|
reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0])
|
|
|
|
# Reaction 150
|
|
reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0])
|
|
|
|
# Reaction 151
|
|
reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 152
|
|
reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 153
|
|
reaction('CH2(S) + CO2 <=> CO + CH2O', [1.400000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 154
|
|
reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0])
|
|
|
|
# Reaction 155
|
|
reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0])
|
|
|
|
# Reaction 156
|
|
reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0])
|
|
|
|
# Reaction 157
|
|
reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0])
|
|
|
|
# Reaction 158
|
|
falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)',
|
|
kf=[6.770000e+16, -1.18, 654.0],
|
|
kf0=[3.400000e+41, -7.03, 2762.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0))
|
|
|
|
# Reaction 159
|
|
reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0])
|
|
|
|
# Reaction 160
|
|
reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 161
|
|
reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0])
|
|
|
|
# Reaction 162
|
|
reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0])
|
|
|
|
# Reaction 163
|
|
reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0])
|
|
|
|
# Reaction 164
|
|
reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0])
|
|
|
|
# Reaction 165
|
|
reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0])
|
|
|
|
# Reaction 166
|
|
reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0])
|
|
|
|
# Reaction 167
|
|
three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 168
|
|
reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0])
|
|
|
|
# Reaction 169
|
|
reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0])
|
|
|
|
# Reaction 170
|
|
reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0])
|
|
|
|
# Reaction 171
|
|
reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0])
|
|
|
|
# Reaction 172
|
|
reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0])
|
|
|
|
# Reaction 173
|
|
reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0])
|
|
|
|
# Reaction 174
|
|
falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)',
|
|
kf=[8.000000e+12, 0.44, 86770.0],
|
|
kf0=[1.580000e+51, -9.3, 97800.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0))
|
|
|
|
# Reaction 175
|
|
reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0])
|
|
|
|
# Reaction 176
|
|
reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0])
|
|
|
|
# Reaction 177
|
|
reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 178
|
|
reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0])
|
|
|
|
# Reaction 179
|
|
reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0])
|
|
|
|
# Reaction 180
|
|
reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0])
|
|
|
|
# Reaction 181
|
|
reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0])
|
|
|
|
# Reaction 182
|
|
reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0])
|
|
|
|
# Reaction 183
|
|
reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0])
|
|
|
|
# Reaction 184
|
|
reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0])
|
|
|
|
# Reaction 185
|
|
falloff_reaction('N2O (+ M) <=> N2 + O (+ M)',
|
|
kf=[7.910000e+10, 0.0, 56020.0],
|
|
kf0=[6.370000e+14, 0.0, 56640.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 186
|
|
reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0])
|
|
|
|
# Reaction 187
|
|
three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 188
|
|
reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0])
|
|
|
|
# Reaction 189
|
|
reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0])
|
|
|
|
# Reaction 190
|
|
reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 191
|
|
reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0])
|
|
|
|
# Reaction 192
|
|
reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 193
|
|
reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0])
|
|
|
|
# Reaction 194
|
|
reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0])
|
|
|
|
# Reaction 195
|
|
reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0])
|
|
|
|
# Reaction 196
|
|
reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 197
|
|
reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0])
|
|
|
|
# Reaction 198
|
|
reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0])
|
|
|
|
# Reaction 199
|
|
reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0])
|
|
|
|
# Reaction 200
|
|
reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 201
|
|
reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 202
|
|
reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0])
|
|
|
|
# Reaction 203
|
|
reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0])
|
|
|
|
# Reaction 204
|
|
reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0])
|
|
|
|
# Reaction 205
|
|
three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 206
|
|
reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 207
|
|
reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 208
|
|
reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 209
|
|
reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 210
|
|
reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 211
|
|
reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 212
|
|
three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 213
|
|
reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 214
|
|
reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0])
|
|
|
|
# Reaction 215
|
|
reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0])
|
|
|
|
# Reaction 216
|
|
reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0])
|
|
|
|
# Reaction 217
|
|
reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 218
|
|
reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 219
|
|
reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0])
|
|
|
|
# Reaction 220
|
|
reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0])
|
|
|
|
# Reaction 221
|
|
reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0])
|
|
|
|
# Reaction 222
|
|
reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 223
|
|
reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 224
|
|
reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 225
|
|
reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 226
|
|
reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0])
|
|
|
|
# Reaction 227
|
|
three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 228
|
|
reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0])
|
|
|
|
# Reaction 229
|
|
reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0])
|
|
|
|
# Reaction 230
|
|
three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 231
|
|
reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0])
|
|
|
|
# Reaction 232
|
|
reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0])
|
|
|
|
# Reaction 233
|
|
reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0])
|
|
|
|
# Reaction 234
|
|
reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0])
|
|
|
|
# Reaction 235
|
|
reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0])
|
|
|
|
# Reaction 236
|
|
reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0])
|
|
|
|
# Reaction 237
|
|
falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)',
|
|
kf=[3.300000e+13, 0.0, 0.0],
|
|
kf0=[1.400000e+26, -3.4, 1900.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 238
|
|
reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0])
|
|
|
|
# Reaction 239
|
|
reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0])
|
|
|
|
# Reaction 240
|
|
reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0])
|
|
|
|
# Reaction 241
|
|
falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)',
|
|
kf=[3.100000e+12, 0.15, 0.0],
|
|
kf0=[1.300000e+25, -3.16, 740.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0))
|
|
|
|
# Reaction 242
|
|
reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0])
|
|
|
|
# Reaction 243
|
|
reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0])
|
|
|
|
# Reaction 244
|
|
reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 245
|
|
reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 246
|
|
reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 247
|
|
reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 248
|
|
reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 249
|
|
reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0])
|
|
|
|
# Reaction 250
|
|
reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0])
|
|
|
|
# Reaction 251
|
|
reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0])
|
|
|
|
# Reaction 252
|
|
reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0])
|
|
|
|
# Reaction 253
|
|
reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0])
|
|
|
|
# Reaction 254
|
|
reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0])
|
|
|
|
# Reaction 255
|
|
reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0])
|
|
|
|
# Reaction 256
|
|
reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0])
|
|
|
|
# Reaction 257
|
|
reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 258
|
|
reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 259
|
|
reaction('HCNN + O2 <=> O + HCO + N2', [1.200000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 260
|
|
reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 261
|
|
reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 262
|
|
reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0])
|
|
|
|
# Reaction 263
|
|
reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0])
|
|
|
|
# Reaction 264
|
|
reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0])
|
|
|
|
# Reaction 265
|
|
reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0])
|
|
|
|
# Reaction 266
|
|
reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0])
|
|
|
|
# Reaction 267
|
|
reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0])
|
|
|
|
# Reaction 268
|
|
reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0])
|
|
|
|
# Reaction 269
|
|
three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0')
|
|
|
|
# Reaction 270
|
|
reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0])
|
|
|
|
# Reaction 271
|
|
reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0])
|
|
|
|
# Reaction 272
|
|
reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0])
|
|
|
|
# Reaction 273
|
|
reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0])
|
|
|
|
# Reaction 274
|
|
reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 275
|
|
reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0])
|
|
|
|
# Reaction 276
|
|
reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0])
|
|
|
|
# Reaction 277
|
|
reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0])
|
|
|
|
# Reaction 278
|
|
reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0])
|
|
|
|
# Reaction 279
|
|
reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0])
|
|
|
|
# Reaction 280
|
|
reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0])
|
|
|
|
# Reaction 281
|
|
reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0])
|
|
|
|
# Reaction 282
|
|
reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0])
|
|
|
|
# Reaction 283
|
|
reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0])
|
|
|
|
# Reaction 284
|
|
reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 285
|
|
reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0])
|
|
|
|
# Reaction 286
|
|
reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 287
|
|
reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0],
|
|
options='duplicate')
|
|
|
|
# Reaction 288
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reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0])
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# Reaction 289
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falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)',
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kf=[1.970000e+12, 0.43, -370.0],
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kf0=[4.820000e+25, -2.8, 590.0],
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efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
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falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0))
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# Reaction 290
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reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0])
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# Reaction 291
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reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0])
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# Reaction 292
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reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0])
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# Reaction 293
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reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0])
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# Reaction 294
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reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0])
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# Reaction 295
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reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0])
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# Reaction 296
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reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0])
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# Reaction 297
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reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0])
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# Reaction 298
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reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0])
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# Reaction 299
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reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0])
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# Reaction 300
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reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0])
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# Reaction 301
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reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0])
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# Reaction 302
|
|
reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0])
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# Reaction 303
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|
reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0])
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# Reaction 304
|
|
falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)',
|
|
kf=[4.865000e+11, 0.422, -1755.0],
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|
kf0=[1.012000e+42, -7.63, 3854.0],
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|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
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falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0))
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# Reaction 305
|
|
reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0])
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# Reaction 306
|
|
reaction('O2 + CH2CHO => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0])
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# Reaction 307
|
|
reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0])
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|
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# Reaction 308
|
|
reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0])
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# Reaction 309
|
|
reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0])
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|
|
# Reaction 310
|
|
reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0])
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|
|
# Reaction 311
|
|
reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0])
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|
|
# Reaction 312
|
|
falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)',
|
|
kf=[9.430000e+12, 0.0, 0.0],
|
|
kf0=[2.710000e+74, -16.82, 13065.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0))
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|
|
# Reaction 313
|
|
reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0])
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|
|
# Reaction 314
|
|
reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0])
|
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|
|
# Reaction 315
|
|
reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0])
|
|
|
|
# Reaction 316
|
|
reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0])
|
|
|
|
# Reaction 317
|
|
reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0])
|
|
|
|
# Reaction 318
|
|
falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)',
|
|
kf=[2.550000e+06, 1.6, 5700.0],
|
|
kf0=[3.000000e+63, -14.6, 18170.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0))
|
|
|
|
# Reaction 319
|
|
reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 320
|
|
falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)',
|
|
kf=[3.613000e+13, 0.0, 0.0],
|
|
kf0=[4.420000e+61, -13.545, 11357.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0',
|
|
falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0))
|
|
|
|
# Reaction 321
|
|
reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0])
|
|
|
|
# Reaction 322
|
|
reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 323
|
|
reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0])
|
|
|
|
# Reaction 324
|
|
reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 325
|
|
reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
|
|
|
|
# Reaction 326
|
|
reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
|
|
|
|
# Reaction 327
|
|
reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
|
|
|
|
# Reaction 328
|
|
reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
|