1849 lines
69 KiB
Text
1849 lines
69 KiB
Text
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
|
|
|
|
ideal_gas(name='gas',
|
|
elements="N Ar He H O C",
|
|
species="""N2 AR HE H O2
|
|
OH O H2 H2O HO2
|
|
H2O2 CO CO2 HCO CH3
|
|
CH4 CH2O T-CH2 S-CH2 C2H4
|
|
CH3O C2H5 C2H6 CH C2H2
|
|
C2H4OOH OC2H3OOH C2H3 CH2CHO C2H4O
|
|
HCCO CH2CO C2H CH2OH CH3OH
|
|
CH3CHO CH3CO C2H5OH CH2CH2OH CH3CHOH
|
|
CH3CH2O C3H4 C3H3 C3H5 C3H6
|
|
C3H8 I-C3H7 N-C3H7 C3H6OOH OC3H5OOH
|
|
C4H10 PC4H9 SC4H9 C4H8 SC4H9O2
|
|
C4H8OOH1-3 NC4KET13""",
|
|
reactions='all',
|
|
transport='Mix',
|
|
initial_state=state(temperature=300.0, pressure=OneAtm))
|
|
|
|
#-------------------------------------------------------------------------------
|
|
# Species data
|
|
# Mechanism contains 57 species and 268 reactions.
|
|
#-------------------------------------------------------------------------------
|
|
|
|
species(name='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='000000')
|
|
|
|
species(name='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='000000')
|
|
|
|
species(name='HE',
|
|
atoms='He: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,
|
|
9.28723974E-01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
|
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
|
|
9.28723974E-01])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=2.576,
|
|
well_depth=10.2),
|
|
note='000000')
|
|
|
|
species(name='H',
|
|
atoms='H:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
|
|
2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
|
|
-4.46682853E-01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
|
|
-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
|
|
-4.46682914E-01])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=2.05,
|
|
well_depth=145.0),
|
|
note='000000')
|
|
|
|
species(name='O2',
|
|
atoms='O:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07,
|
|
2.09470555E-10, -2.16717794E-14, -1.08845772E+03,
|
|
5.45323129E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.458,
|
|
well_depth=107.4,
|
|
polar=1.6,
|
|
rot_relax=3.8),
|
|
note='000000')
|
|
|
|
species(name='OH',
|
|
atoms='H:1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06,
|
|
-5.79853643E-09, 2.06237379E-12, 3.38153812E+03,
|
|
-6.90432960E-01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07,
|
|
3.05218674E-11, -1.33195876E-15, 3.71885774E+03,
|
|
5.70164073E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=2.75,
|
|
well_depth=80.0),
|
|
note='000000')
|
|
|
|
species(name='O',
|
|
atoms='O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08,
|
|
-1.00177799E-11, 1.22833691E-15, 2.92175791E+04,
|
|
4.78433864E+00])),
|
|
transport=gas_transport(geom='atom',
|
|
diam=2.75,
|
|
well_depth=80.0),
|
|
note='000000')
|
|
|
|
species(name='H2',
|
|
atoms='H:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
|
|
-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
|
|
-3.20502331E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=2.92,
|
|
well_depth=38.0,
|
|
polar=0.79,
|
|
rot_relax=280.0),
|
|
note='000000')
|
|
|
|
species(name='H2O',
|
|
atoms='H:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06,
|
|
-5.48797062E-09, 1.77197817E-12, -3.02937267E+04,
|
|
-8.49032208E-01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07,
|
|
-9.70419870E-11, 1.68200992E-14, -3.00042971E+04,
|
|
4.96677010E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=2.605,
|
|
well_depth=572.4,
|
|
dipole=1.844,
|
|
rot_relax=4.0),
|
|
note='000000')
|
|
|
|
species(name='HO2',
|
|
atoms='H:1 O:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05,
|
|
-2.42763894E-08, 9.29225124E-12, 2.94808040E+02,
|
|
3.71666245E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07,
|
|
1.14246370E-10, -1.07908535E-14, 1.11856713E+02,
|
|
3.78510215E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.458,
|
|
well_depth=107.4,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='H2O2',
|
|
atoms='H:2 O:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05,
|
|
-2.15770813E-08, 8.62454363E-12, -1.77025821E+04,
|
|
3.43505074E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06,
|
|
3.71185986E-10, -2.87908305E-14, -1.78617877E+04,
|
|
2.91615662E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.458,
|
|
well_depth=107.4,
|
|
rot_relax=3.8),
|
|
note='000000')
|
|
|
|
species(name='CO',
|
|
atoms='C:1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06,
|
|
9.07005884E-10, -9.04424499E-13, -1.43440860E+04,
|
|
3.50840928E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07,
|
|
2.30053008E-10, -2.03647716E-14, -1.41518724E+04,
|
|
7.81868772E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.65,
|
|
well_depth=98.1,
|
|
polar=1.95,
|
|
rot_relax=1.8),
|
|
note='000000')
|
|
|
|
species(name='CO2',
|
|
atoms='C:1 O:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06,
|
|
2.45919022E-09, -1.43699548E-13, -4.83719697E+04,
|
|
9.90105222E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06,
|
|
5.23490188E-10, -4.72084164E-14, -4.87591660E+04,
|
|
2.27163806E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.763,
|
|
well_depth=244.0,
|
|
polar=2.65,
|
|
rot_relax=2.1),
|
|
note='000000')
|
|
|
|
species(name='HCO',
|
|
atoms='H:1 C:1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05,
|
|
-1.33144093E-08, 4.33768865E-12, 3.83956496E+03,
|
|
3.39437243E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06,
|
|
5.89161778E-10, -5.33508711E-14, 4.01191815E+03,
|
|
9.79834492E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.59,
|
|
well_depth=498.0),
|
|
note='000000')
|
|
|
|
species(name='CH3',
|
|
atoms='H:3 C:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06,
|
|
-6.87117425E-09, 2.54385734E-12, 1.64449988E+04,
|
|
1.60456433E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06,
|
|
5.95684644E-10, -4.67154394E-14, 1.67755843E+04,
|
|
8.48007179E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.8,
|
|
well_depth=144.0),
|
|
note='000000')
|
|
|
|
species(name='CH4',
|
|
atoms='H:4 C:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
|
|
-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
|
|
-4.64130376E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
|
|
1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
|
|
1.84373180E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.746,
|
|
well_depth=141.4,
|
|
polar=2.6,
|
|
rot_relax=13.0),
|
|
note='000000')
|
|
|
|
species(name='CH2O',
|
|
atoms='H:2 C:1 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='T-CH2',
|
|
atoms='H:2 C:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06,
|
|
-3.85091153E-09, 1.68741719E-12, 4.60040401E+04,
|
|
1.56253185E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06,
|
|
2.60179549E-10, -1.87727567E-14, 4.62636040E+04,
|
|
6.17119324E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.8,
|
|
well_depth=144.0),
|
|
note='000000')
|
|
|
|
species(name='S-CH2',
|
|
atoms='H:2 C:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06,
|
|
-6.68815981E-09, 1.94314737E-12, 5.04968163E+04,
|
|
-7.69118967E-01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06,
|
|
4.17906000E-10, -3.39716365E-14, 5.09259997E+04,
|
|
8.62650169E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=3.8,
|
|
well_depth=144.0),
|
|
note='000000')
|
|
|
|
species(name='C2H4',
|
|
atoms='H:4 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=3.496,
|
|
well_depth=238.4,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='CH3O',
|
|
atoms='H:3 C:1 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='C2H5',
|
|
atoms='H:5 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=4.35,
|
|
well_depth=247.5,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='C2H6',
|
|
atoms='H:6 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=4.35,
|
|
well_depth=247.5,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='CH',
|
|
atoms='H:1 C:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06,
|
|
3.16217327E-09, -1.40609067E-12, 7.07972934E+04,
|
|
2.08401108E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07,
|
|
-1.30687849E-10, 1.76079383E-14, 7.10124364E+04,
|
|
5.48497999E+00])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=2.75,
|
|
well_depth=80.0),
|
|
note='000000')
|
|
|
|
species(name='C2H2',
|
|
atoms='H:2 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=3.721,
|
|
well_depth=265.3,
|
|
rot_relax=2.5),
|
|
note='000000')
|
|
|
|
species(name='C2H4OOH',
|
|
atoms='H:5 C:2 O:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 8.13237801E-01, 3.90063400E-02, -3.40643855E-05,
|
|
1.55066226E-08, -2.84069840E-12, 2.50785787E+03,
|
|
2.49684459E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 1.16258666E+01, 1.00826346E-02, -3.47934362E-06,
|
|
5.43394220E-10, -3.16569294E-14, -9.10568267E+02,
|
|
-3.18522902E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.41,
|
|
well_depth=470.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='OC2H3OOH',
|
|
atoms='H:4 C:2 O:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 5.52382546E+00, 2.42068306E-02, -1.52898974E-05,
|
|
5.01728362E-09, -6.96406358E-13, -3.23406789E+04,
|
|
3.57240645E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 1.24064339E+01, 9.47233784E-03, -3.28107928E-06,
|
|
5.13772211E-10, -2.99872803E-14, -3.49123142E+04,
|
|
-3.39479874E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.41,
|
|
well_depth=470.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='C2H3',
|
|
atoms='H:3 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=3.721,
|
|
well_depth=265.3,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='CH2CHO',
|
|
atoms='H:3 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.01340010E+00, 2.26814670E-02, -1.57339440E-05,
|
|
4.04915030E-09, 2.95990120E-13, 3.80428530E+02,
|
|
1.93565520E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.16620060E+00, 1.08478260E-02, -4.46583680E-06,
|
|
8.06285480E-10, -4.84101930E-14, -7.31993470E+02,
|
|
-1.96333610E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note='000000')
|
|
|
|
species(name='C2H4O',
|
|
atoms='H:4 C:2 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='CH2CO',
|
|
atoms='H:2 C:2 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='C2H',
|
|
atoms='H:1 C:2',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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=3.721,
|
|
well_depth=265.3,
|
|
rot_relax=2.5),
|
|
note='000000')
|
|
|
|
species(name='CH2OH',
|
|
atoms='H:3 C:1 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.47832317E+00, -1.35069687E-03, 2.78483707E-05,
|
|
-3.64867397E-08, 1.47906775E-11, -3.52476728E+03,
|
|
3.30911984E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.09312037E+00, 5.94758550E-03, -2.06496524E-06,
|
|
3.23006703E-10, -1.88125052E-14, -4.05813228E+03,
|
|
-1.84690613E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.69,
|
|
well_depth=417.0,
|
|
dipole=1.7,
|
|
rot_relax=2.0),
|
|
note='000000')
|
|
|
|
species(name='CH3OH',
|
|
atoms='H:4 C:1 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='CH3CHO',
|
|
atoms='H:4 C:2 O:1',
|
|
thermo=(NASA([300.00, 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, 5000.00],
|
|
[ 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='000000')
|
|
|
|
species(name='CH3CO',
|
|
atoms='H:3 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 4.16342570E+00, -2.32616100E-04, 3.42678200E-05,
|
|
-4.41052270E-08, 1.72756120E-11, -2.65745290E+03,
|
|
7.34682800E+00]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 5.94477310E+00, 7.86672050E-03, -2.88658820E-06,
|
|
4.72708750E-10, -2.85998610E-14, -3.78730750E+03,
|
|
-5.01367510E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=3.97,
|
|
well_depth=436.0,
|
|
rot_relax=2.0),
|
|
note='000000')
|
|
|
|
species(name='C2H5OH',
|
|
atoms='H:6 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 5.76535800E-01, 2.89451200E-02, -1.61002000E-05,
|
|
3.59164100E-09, 0.00000000E+00, -2.96359500E+04,
|
|
2.27081300E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 4.34717120E+00, 1.86288000E-02, -6.77946700E-06,
|
|
8.16592600E-10, 0.00000000E+00, -3.06615743E+04,
|
|
3.24247304E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.41,
|
|
well_depth=470.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='CH2CH2OH',
|
|
atoms='H:5 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.17714711E+00, 2.48115685E-02, -1.50299503E-05,
|
|
4.79006785E-09, -6.40994211E-13, -4.95369043E+03,
|
|
2.20081586E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.52244726E+00, 1.10492715E-02, -3.72576465E-06,
|
|
5.72827397E-10, -3.30061759E-14, -7.29337464E+03,
|
|
-1.24960750E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.53,
|
|
well_depth=362.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='CH3CHOH',
|
|
atoms='H:5 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.83974631E+00, 1.87789371E-02, -4.60544253E-06,
|
|
-2.13116990E-09, 9.43772653E-13, -6.29595195E+03,
|
|
2.01446141E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.26570301E+00, 1.09588926E-02, -3.63662803E-06,
|
|
5.53659830E-10, -3.17012322E-14, -8.64371441E+03,
|
|
-1.06822851E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.53,
|
|
well_depth=362.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='CH3CH2O',
|
|
atoms='H:5 C:2 O:1',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[-2.71296378E-01, 2.98839812E-02, -1.97090548E-05,
|
|
6.37339893E-09, -7.77965054E-13, -3.16397196E+03,
|
|
2.47706003E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 8.31182392E+00, 1.03426319E-02, -3.39186089E-06,
|
|
5.12212617E-10, -2.91601713E-14, -6.13097954E+03,
|
|
-2.13985581E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.41,
|
|
well_depth=470.6,
|
|
rot_relax=1.5),
|
|
note='000000')
|
|
|
|
species(name='C3H4',
|
|
atoms='H:4 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05,
|
|
-3.45251490E-08, 1.53350790E-11, 2.15415670E+04,
|
|
1.02261390E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06,
|
|
6.35642380E-10, -3.78755400E-14, 2.01174950E+04,
|
|
-1.09957660E+01])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=4.29,
|
|
well_depth=324.8,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C3H3',
|
|
atoms='H:3 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05,
|
|
3.76309808E-08, -1.18540923E-11, 4.01057783E+04,
|
|
1.52058924E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06,
|
|
4.24914801E-10, -2.51475415E-14, 3.89087427E+04,
|
|
-1.25848436E+01])),
|
|
transport=gas_transport(geom='linear',
|
|
diam=4.29,
|
|
well_depth=324.8,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C3H5',
|
|
atoms='H:5 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05,
|
|
-3.33555550E-08, 1.58465710E-11, 1.92456290E+04,
|
|
1.71732140E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06,
|
|
1.10808010E-09, -9.03638870E-14, 1.74824490E+04,
|
|
-1.12430500E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.22,
|
|
well_depth=316.0,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C3H6',
|
|
atoms='H:6 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.49330700E+00, 2.09251800E-02, 4.48679400E-06,
|
|
-1.66891200E-08, 7.15814600E-12, 1.07482600E+03,
|
|
1.61453400E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 6.73225700E+00, 1.49083400E-02, -4.94989900E-06,
|
|
7.21202200E-10, -3.76620400E-14, -9.23570300E+02,
|
|
-1.33133500E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.14,
|
|
well_depth=307.8,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C3H8',
|
|
atoms='H:8 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 9.28510930E-01, 2.64605660E-02, 6.03324460E-06,
|
|
-2.19149530E-08, 9.49615440E-12, -1.40579070E+04,
|
|
1.92255380E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.52441520E+00, 1.88982820E-02, -6.29210410E-06,
|
|
9.21614570E-10, -4.86844780E-14, -1.65643940E+04,
|
|
-1.78383750E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.81,
|
|
well_depth=303.4,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='I-C3H7',
|
|
atoms='H:7 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06,
|
|
-1.84762530E-08, 7.12829620E-12, 9.42237240E+03,
|
|
2.01163170E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06,
|
|
8.41307320E-10, -4.45659130E-14, 7.32271930E+03,
|
|
-9.08302150E+00])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.81,
|
|
well_depth=303.4,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='N-C3H7',
|
|
atoms='H:7 C:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06,
|
|
-1.95951320E-08, 9.37202070E-12, 1.03123460E+04,
|
|
2.11360340E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06,
|
|
7.58883520E-10, -3.88627190E-14, 7.97622360E+03,
|
|
-1.55152970E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.81,
|
|
well_depth=303.4,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C3H6OOH',
|
|
atoms='H:7 C:3 O:2',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05,
|
|
7.11856873E-09, -6.98838732E-13, -1.79305093E+03,
|
|
2.34514457E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06,
|
|
7.56519620E-10, -4.38364992E-14, -6.46101457E+03,
|
|
-4.57478245E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.82,
|
|
well_depth=487.9,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='OC3H5OOH',
|
|
atoms='H:6 C:3 O:3',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05,
|
|
2.03159585E-08, -3.58398999E-12, -3.63238861E+04,
|
|
2.68291637E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06,
|
|
7.26135156E-10, -4.26658337E-14, -4.16334217E+04,
|
|
-5.92513577E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.82,
|
|
well_depth=487.9,
|
|
rot_relax=1.0),
|
|
note='000000')
|
|
|
|
species(name='C4H10',
|
|
atoms='H:10 C:4',
|
|
thermo=(NASA([300.00, 1392.00],
|
|
[-4.55756824E-01, 4.80323389E-02, -2.65497552E-05,
|
|
6.92544700E-09, -6.38317504E-13, -1.68960904E+04,
|
|
2.64870966E+01]),
|
|
NASA([1392.00, 5000.00],
|
|
[ 1.24940183E+01, 2.17726258E-02, -7.44272215E-06,
|
|
1.15487023E-09, -6.69712949E-14, -2.18403437E+04,
|
|
-4.45558921E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.24,
|
|
well_depth=352.0,
|
|
rot_relax=1.0),
|
|
note='8/4/4THERM')
|
|
|
|
species(name='PC4H9',
|
|
atoms='H:9 C:4',
|
|
thermo=(NASA([300.00, 1391.00],
|
|
[ 3.20730933E-01, 4.34654454E-02, -2.40584970E-05,
|
|
6.28245308E-09, -5.80113166E-13, 7.71490893E+03,
|
|
2.57301085E+01]),
|
|
NASA([1391.00, 5000.00],
|
|
[ 1.20779744E+01, 1.96264778E-02, -6.71302199E-06,
|
|
1.04206424E-09, -6.04469282E-14, 3.22550473E+03,
|
|
-3.87719384E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.24,
|
|
well_depth=352.0,
|
|
rot_relax=1.0),
|
|
note='8/4/4THERM')
|
|
|
|
species(name='SC4H9',
|
|
atoms='H:9 C:4',
|
|
thermo=(NASA([300.00, 1381.00],
|
|
[ 8.49159986E-01, 3.82085320E-02, -1.49626797E-05,
|
|
2.04499211E-10, 8.24254437E-13, 6.38832956E+03,
|
|
2.44466606E+01]),
|
|
NASA([1381.00, 5000.00],
|
|
[ 1.16934304E+01, 1.96402287E-02, -6.65306517E-06,
|
|
1.02631895E-09, -5.92826294E-14, 1.96382429E+03,
|
|
-3.61626672E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.24,
|
|
well_depth=352.0,
|
|
rot_relax=1.0),
|
|
note='8/4/4THERM')
|
|
|
|
species(name='C4H8',
|
|
atoms='H:8 C:4',
|
|
thermo=(NASA([300.00, 1000.00],
|
|
[ 1.18113800E+00, 3.08533800E-02, 5.08652400E-06,
|
|
-2.46548800E-08, 1.11101920E-11, -1.79040000E+03,
|
|
2.10624700E+01]),
|
|
NASA([1000.00, 5000.00],
|
|
[ 2.05358400E+00, 3.43505000E-02, -1.58831960E-05,
|
|
3.30896600E-09, -2.53610400E-13, -2.13972300E+03,
|
|
1.55432010E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=4.65,
|
|
well_depth=355.0,
|
|
rot_relax=1.0))
|
|
|
|
species(name='SC4H9O2',
|
|
atoms='H:9 C:4 O:2',
|
|
thermo=(NASA([300.00, 1389.00],
|
|
[ 1.32689044E+00, 5.62785583E-02, -4.01717786E-05,
|
|
1.57120967E-08, -2.62948443E-12, -1.31557057E+04,
|
|
2.34069659E+01]),
|
|
NASA([1389.00, 5000.00],
|
|
[ 1.64031135E+01, 2.09361006E-02, -7.23393011E-06,
|
|
1.13058996E-09, -6.58938667E-14, -1.85074517E+04,
|
|
-5.77331636E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.2,
|
|
well_depth=496.0,
|
|
rot_relax=1.0),
|
|
note='7/19/0THERM')
|
|
|
|
species(name='C4H8OOH1-3',
|
|
atoms='H:9 C:4 O:2',
|
|
thermo=(NASA([300.00, 1377.00],
|
|
[ 1.94106276E+00, 5.18789351E-02, -3.10411683E-05,
|
|
8.63568881E-09, -8.42841994E-13, -4.34315962E+03,
|
|
2.40230471E+01]),
|
|
NASA([1377.00, 5000.00],
|
|
[ 1.76442170E+01, 1.91706536E-02, -6.57168641E-06,
|
|
1.02246571E-09, -5.94304735E-14, -1.01859280E+04,
|
|
-6.17115813E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.2,
|
|
well_depth=496.0,
|
|
rot_relax=1.0),
|
|
note='7/19/0THERM')
|
|
|
|
species(name='NC4KET13',
|
|
atoms='H:8 C:4 O:3',
|
|
thermo=(NASA([300.00, 1386.00],
|
|
[ 2.74883461E+00, 5.86936745E-02, -4.49605895E-05,
|
|
1.83200130E-08, -3.11765369E-12, -4.01065878E+04,
|
|
1.88072090E+01]),
|
|
NASA([1386.00, 5000.00],
|
|
[ 1.96430808E+01, 1.80940566E-02, -6.33063232E-06,
|
|
9.97860399E-10, -5.85076458E-14, -4.59588851E+04,
|
|
-7.16905094E+01])),
|
|
transport=gas_transport(geom='nonlinear',
|
|
diam=5.778,
|
|
well_depth=476.0,
|
|
dipole=2.6,
|
|
rot_relax=1.0),
|
|
note='7/19/0THERM')
|
|
|
|
#-------------------------------------------------------------------------------
|
|
# Reaction data
|
|
#-------------------------------------------------------------------------------
|
|
|
|
# Reaction 1
|
|
reaction('H + O2 <=> OH + O', [3.520000e+16, -0.7, 17069.79])
|
|
|
|
# Reaction 2
|
|
reaction('H2 + O <=> OH + H', [5.060000e+04, 2.67, 6290.63])
|
|
|
|
# Reaction 3
|
|
reaction('H2 + OH <=> H2O + H', [1.170000e+09, 1.3, 3635.28])
|
|
|
|
# Reaction 4
|
|
reaction('H2O + O <=> 2 OH', [7.000000e+05, 2.33, 14548.28])
|
|
|
|
# Reaction 5
|
|
three_body_reaction('2 H + M <=> H2 + M', [1.300000e+18, -1.0, 0.0],
|
|
efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.5 HE:0.5')
|
|
|
|
# Reaction 6
|
|
three_body_reaction('H + OH + M <=> H2O + M', [4.000000e+22, -2.0, 0.0],
|
|
efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.38 HE:0.38')
|
|
|
|
# Reaction 7
|
|
three_body_reaction('2 O + M <=> O2 + M', [6.170000e+15, -0.5, 0.0],
|
|
efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.2 HE:0.2')
|
|
|
|
# Reaction 8
|
|
three_body_reaction('H + O + M <=> OH + M', [4.710000e+18, -1.0, 0.0],
|
|
efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.75 HE:0.75')
|
|
|
|
# Reaction 9
|
|
falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)',
|
|
kf=[4.650000e+12, 0.44, 0.0],
|
|
kf0=[5.750000e+19, -1.4, 0.0],
|
|
efficiencies='CO2:2.4 CO:1.2 H2:2.5 H2O:16.0 AR:0.7 C2H6:1.5 HE:0.7',
|
|
falloff=Troe(A=0.5, T3=1e-30, T1=1e+30))
|
|
|
|
# Reaction 10
|
|
reaction('HO2 + H <=> 2 OH', [7.080000e+13, 0.0, 294.93])
|
|
|
|
# Reaction 11
|
|
reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 822.9])
|
|
|
|
# Reaction 12
|
|
reaction('HO2 + H <=> H2O + O', [3.100000e+13, 0.0, 1720.84])
|
|
|
|
# Reaction 13
|
|
reaction('HO2 + O <=> OH + O2', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 14
|
|
reaction('HO2 + OH <=> H2O + O2', [7.000000e+12, 0.0, -1094.65],
|
|
options='duplicate')
|
|
|
|
# Reaction 15
|
|
reaction('HO2 + OH <=> H2O + O2', [4.500000e+14, 0.0, 10929.73],
|
|
options='duplicate')
|
|
|
|
# Reaction 16
|
|
falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)',
|
|
kf=[9.550000e+13, -0.27, 0.0],
|
|
kf0=[2.760000e+25, -3.2, 0.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2O2:6.0 H2:2.5 H2O:6.0 AR:0.7 HE:0.4',
|
|
falloff=Troe(A=0.57, T3=1e+30, T1=1e-30))
|
|
|
|
# Reaction 17
|
|
reaction('2 HO2 <=> H2O2 + O2', [1.030000e+14, 0.0, 11042.07],
|
|
options='duplicate')
|
|
|
|
# Reaction 18
|
|
reaction('2 HO2 <=> H2O2 + O2', [1.940000e+11, 0.0, -1408.94],
|
|
options='duplicate')
|
|
|
|
# Reaction 19
|
|
reaction('H2O2 + H <=> HO2 + H2', [2.300000e+13, 0.0, 7950.05])
|
|
|
|
# Reaction 20
|
|
reaction('H2O2 + H <=> H2O + OH', [1.000000e+13, 0.0, 3585.09])
|
|
|
|
# Reaction 21
|
|
reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 1434.03],
|
|
options='duplicate')
|
|
|
|
# Reaction 22
|
|
reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7272.94],
|
|
options='duplicate')
|
|
|
|
# Reaction 23
|
|
reaction('H2O2 + O <=> HO2 + OH', [9.630000e+06, 2.0, 3991.4])
|
|
|
|
# Reaction 24
|
|
falloff_reaction('CO + O (+ M) <=> CO2 (+ M)',
|
|
kf=[1.800000e+11, 0.0, 2384.08],
|
|
kf0=[1.550000e+24, -2.79, 4190.97],
|
|
efficiencies='CO2:4.0 CO:2.0 H2:2.5 H2O:12.0 AR:0.7 HE:0.7',
|
|
falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0))
|
|
|
|
# Reaction 25
|
|
reaction('CO + OH <=> CO2 + H', [4.400000e+06, 1.5, -740.92])
|
|
|
|
# Reaction 26
|
|
reaction('CO + HO2 <=> CO2 + OH', [2.000000e+13, 0.0, 22944.55])
|
|
|
|
# Reaction 27
|
|
reaction('CO + O2 <=> CO2 + O', [1.000000e+12, 0.0, 47700.05])
|
|
|
|
# Reaction 28
|
|
three_body_reaction('HCO + M <=> CO + H + M', [1.860000e+17, -1.0, 17000.48],
|
|
efficiencies='H2:1.9 H2O:12.0 CO2:2.5 CO:2.5')
|
|
|
|
# Reaction 29
|
|
reaction('HCO + H <=> CO + H2', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 30
|
|
reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 31
|
|
reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 32
|
|
reaction('HCO + OH <=> CO + H2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 33
|
|
reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 409.89])
|
|
|
|
# Reaction 34
|
|
reaction('HCO + CH3 <=> CO + CH4', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 35
|
|
falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)',
|
|
kf=[1.090000e+12, 0.48, -260.04],
|
|
kf0=[1.350000e+24, -2.57, 424.95],
|
|
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 36
|
|
reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2748.57])
|
|
|
|
# Reaction 37
|
|
reaction('CH2O + O <=> HCO + OH', [3.500000e+13, 0.0, 3513.38])
|
|
|
|
# Reaction 38
|
|
reaction('CH2O + OH <=> HCO + H2O', [3.900000e+10, 0.89, 406.31])
|
|
|
|
# Reaction 39
|
|
reaction('CH2O + O2 <=> HCO + HO2', [6.000000e+13, 0.0, 40674.0])
|
|
|
|
# Reaction 40
|
|
reaction('CH2O + HO2 <=> HCO + H2O2', [4.110000e+04, 2.5, 10210.33])
|
|
|
|
# Reaction 41
|
|
reaction('CH4 + H <=> H2 + CH3', [1.300000e+04, 3.0, 8037.76])
|
|
|
|
# Reaction 42
|
|
reaction('CH4 + OH <=> H2O + CH3', [1.600000e+07, 1.83, 2782.03])
|
|
|
|
# Reaction 43
|
|
reaction('CH4 + O <=> CH3 + OH', [1.900000e+09, 1.44, 8675.91])
|
|
|
|
# Reaction 44
|
|
reaction('CH4 + O2 <=> CH3 + HO2', [3.980000e+13, 0.0, 56890.54])
|
|
|
|
# Reaction 45
|
|
reaction('CH4 + HO2 <=> CH3 + H2O2', [9.030000e+12, 0.0, 24641.49])
|
|
|
|
# Reaction 46
|
|
reaction('CH3 + H <=> T-CH2 + H2', [1.800000e+14, 0.0, 15105.16])
|
|
|
|
# Reaction 47
|
|
reaction('CH3 + H <=> S-CH2 + H2', [1.550000e+14, 0.0, 13479.92])
|
|
|
|
# Reaction 48
|
|
reaction('CH3 + OH <=> S-CH2 + H2O', [4.000000e+13, 0.0, 2502.39])
|
|
|
|
# Reaction 49
|
|
reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 50
|
|
reaction('CH3 + T-CH2 <=> C2H4 + H', [4.220000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 51
|
|
reaction('CH3 + HO2 <=> CH3O + OH', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 52
|
|
reaction('CH3 + O2 <=> CH2O + OH', [3.300000e+11, 0.0, 8941.2])
|
|
|
|
# Reaction 53
|
|
reaction('CH3 + O2 <=> CH3O + O', [1.100000e+13, 0.0, 27820.03])
|
|
|
|
# Reaction 54
|
|
reaction('2 CH3 <=> C2H4 + H2', [1.000000e+14, 0.0, 32002.87])
|
|
|
|
# Reaction 55
|
|
reaction('2 CH3 <=> C2H5 + H', [3.160000e+13, 0.0, 14698.85])
|
|
|
|
# Reaction 56
|
|
falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)',
|
|
kf=[1.270000e+16, -0.63, 382.89],
|
|
kf0=[2.470000e+33, -4.76, 2440.01],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:16.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0))
|
|
|
|
# Reaction 57
|
|
falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)',
|
|
kf=[1.810000e+13, 0.0, 0.0],
|
|
kf0=[1.270000e+41, -7.0, 2762.91],
|
|
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=0.62, T3=73.0, T1=1200.0))
|
|
|
|
# Reaction 58
|
|
reaction('S-CH2 + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 59
|
|
reaction('S-CH2 + O2 <=> CO + OH + H', [3.130000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 60
|
|
reaction('S-CH2 + CO2 <=> CO + CH2O', [3.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 61
|
|
three_body_reaction('S-CH2 + M <=> T-CH2 + M', [6.000000e+12, 0.0, 0.0],
|
|
efficiencies='H2:2.4 H2O:15.4 CO2:3.6 CO:1.8')
|
|
|
|
# Reaction 62
|
|
reaction('T-CH2 + H <=> CH + H2', [6.020000e+12, 0.0, -1787.76])
|
|
|
|
# Reaction 63
|
|
reaction('T-CH2 + OH <=> CH2O + H', [2.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 64
|
|
reaction('T-CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 2999.52])
|
|
|
|
# Reaction 65
|
|
reaction('T-CH2 + O <=> CO + 2 H', [8.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 66
|
|
reaction('T-CH2 + O <=> CO + H2', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 67
|
|
reaction('T-CH2 + O2 <=> CO2 + H2', [2.630000e+12, 0.0, 1491.4])
|
|
|
|
# Reaction 68
|
|
reaction('T-CH2 + O2 <=> CO + OH + H', [6.580000e+12, 0.0, 1491.4])
|
|
|
|
# Reaction 69
|
|
reaction('2 T-CH2 <=> C2H2 + 2 H', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 70
|
|
reaction('CH + O <=> CO + H', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 71
|
|
reaction('CH + O2 <=> HCO + O', [1.770000e+11, 0.76, -478.01])
|
|
|
|
# Reaction 72
|
|
reaction('CH + H2O <=> CH2O + H', [1.170000e+15, -0.75, 0.0])
|
|
|
|
# Reaction 73
|
|
reaction('CH + CO2 <=> HCO + CO', [4.800000e+01, 3.22, -3226.58])
|
|
|
|
# Reaction 74
|
|
reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 75
|
|
reaction('CH3O + H <=> S-CH2 + H2O', [1.600000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 76
|
|
reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 77
|
|
reaction('CH3O + O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 78
|
|
reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3537.28])
|
|
|
|
# Reaction 79
|
|
three_body_reaction('CH3O + M <=> CH2O + H + M', [7.780000e+13, 0.0, 13513.38],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 80
|
|
reaction('C2H6 + H <=> C2H5 + H2', [5.400000e+02, 3.5, 5210.33])
|
|
|
|
# Reaction 81
|
|
reaction('C2H6 + O <=> C2H5 + OH', [1.400000e+00, 4.3, 2772.47])
|
|
|
|
# Reaction 82
|
|
reaction('C2H6 + OH <=> C2H5 + H2O', [2.200000e+07, 1.9, 1123.33])
|
|
|
|
# Reaction 83
|
|
reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.500000e-01, 4.0, 8293.5])
|
|
|
|
# Reaction 84
|
|
falloff_reaction('C2H6 (+ M) <=> C2H5 + H (+ M)',
|
|
kf=[8.850000e+20, -1.23, 102222.75],
|
|
kf0=[4.900000e+42, -6.43, 107169.93],
|
|
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=0.84, T3=125.0, T1=2219.0, T2=6882.0))
|
|
|
|
# Reaction 85
|
|
reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.320000e+13, 0.0, 20469.89])
|
|
|
|
# Reaction 86
|
|
reaction('C2H5 + H <=> C2H4 + H2', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 87
|
|
reaction('C2H5 + O <=> C2H4 + OH', [3.060000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 88
|
|
reaction('C2H5 + O <=> CH3 + CH2O', [4.240000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 89
|
|
reaction('C2H5 + O2 <=> C2H4 + HO2', [7.500000e+14, -1.0, 4799.95])
|
|
|
|
# Reaction 90
|
|
reaction('C2H5 + O2 <=> C2H4OOH', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 91
|
|
reaction('C2H4OOH <=> C2H4 + HO2', [4.000000e+34, -7.2, 23000.0])
|
|
|
|
# Reaction 92
|
|
reaction('C2H4OOH + O2 <=> OC2H3OOH + OH', [7.500000e+05, 1.3, -5799.95])
|
|
|
|
# Reaction 93
|
|
reaction('OC2H3OOH <=> CH2O + HCO + OH', [1.000000e+15, 0.0, 43000.0])
|
|
|
|
# Reaction 94
|
|
falloff_reaction('C2H5 (+ M) <=> C2H4 + H (+ M)',
|
|
kf=[1.110000e+10, 1.037, 36768.64],
|
|
kf0=[3.990000e+33, -4.99, 40000.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.168, T3=1200.0, T1=1e-30))
|
|
|
|
# Reaction 95
|
|
reaction('C2H4 + H <=> C2H3 + H2', [4.490000e+07, 2.12, 13360.42])
|
|
|
|
# Reaction 96
|
|
reaction('C2H4 + OH <=> C2H3 + H2O', [5.530000e+05, 2.31, 2963.67])
|
|
|
|
# Reaction 97
|
|
reaction('C2H4 + O <=> CH3 + HCO', [2.250000e+06, 2.08, 0.0])
|
|
|
|
# Reaction 98
|
|
reaction('C2H4 + O <=> CH2CHO + H', [1.210000e+06, 2.08, 0.0])
|
|
|
|
# Reaction 99
|
|
reaction('2 C2H4 <=> C2H3 + C2H5', [5.010000e+14, 0.0, 64700.05])
|
|
|
|
# Reaction 100
|
|
reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.09])
|
|
|
|
# Reaction 101
|
|
reaction('C2H4 + HO2 <=> C2H4O + OH', [2.230000e+12, 0.0, 17189.29])
|
|
|
|
# Reaction 102
|
|
reaction('C2H4O + HO2 <=> CH3 + CO + H2O2', [4.000000e+12, 0.0, 17007.65])
|
|
|
|
# Reaction 103
|
|
three_body_reaction('C2H4 + M <=> C2H3 + H + M', [2.600000e+17, 0.0, 96568.12],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 104
|
|
three_body_reaction('C2H4 + M <=> C2H2 + H2 + M', [3.500000e+16, 0.0, 71532.03],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 105
|
|
reaction('C2H3 + H <=> C2H2 + H2', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 106
|
|
falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)',
|
|
kf=[6.380000e+09, 1.0, 37626.67],
|
|
kf0=[1.510000e+14, 0.1, 32685.95],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.3, T3=1e+30, T1=1e-30))
|
|
|
|
# Reaction 107
|
|
reaction('C2H3 + O2 <=> CH2O + HCO', [1.700000e+29, -5.312, 6503.11])
|
|
|
|
# Reaction 108
|
|
reaction('C2H3 + O2 <=> CH2CHO + O', [7.000000e+14, -0.611, 5262.43])
|
|
|
|
# Reaction 109
|
|
reaction('C2H3 + O2 <=> C2H2 + HO2', [5.190000e+15, -1.26, 3312.62])
|
|
|
|
# Reaction 110
|
|
reaction('C2H2 + O <=> HCCO + H', [4.000000e+14, 0.0, 10659.66])
|
|
|
|
# Reaction 111
|
|
reaction('C2H2 + O <=> T-CH2 + CO', [1.600000e+14, 0.0, 9894.84])
|
|
|
|
# Reaction 112
|
|
reaction('C2H2 + O2 <=> CH2O + CO', [4.600000e+15, -0.54, 44933.08])
|
|
|
|
# Reaction 113
|
|
reaction('C2H2 + OH <=> CH2CO + H', [1.900000e+07, 1.7, 999.04])
|
|
|
|
# Reaction 114
|
|
reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.96])
|
|
|
|
# Reaction 115
|
|
reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2688.81])
|
|
|
|
# Reaction 116
|
|
reaction('CH2CO + O <=> T-CH2 + CO2', [2.000000e+13, 0.0, 2294.46])
|
|
|
|
# Reaction 117
|
|
reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 2000.48])
|
|
|
|
# Reaction 118
|
|
reaction('CH2CO + CH3 <=> C2H5 + CO', [9.000000e+10, 0.0, 0.0])
|
|
|
|
# Reaction 119
|
|
reaction('HCCO + H <=> S-CH2 + CO', [1.500000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 120
|
|
reaction('HCCO + OH <=> HCO + CO + H', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 121
|
|
reaction('HCCO + O <=> 2 CO + H', [9.640000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 122
|
|
reaction('HCCO + O2 <=> 2 CO + OH', [2.880000e+07, 1.7, 1001.43])
|
|
|
|
# Reaction 123
|
|
reaction('HCCO + O2 <=> CO2 + CO + H', [1.400000e+07, 1.7, 1001.43])
|
|
|
|
# Reaction 124
|
|
reaction('C2H + OH <=> HCCO + H', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 125
|
|
reaction('C2H + O <=> CO + CH', [1.020000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 126
|
|
reaction('C2H + O2 <=> HCCO + O', [6.020000e+11, 0.0, 0.0])
|
|
|
|
# Reaction 127
|
|
reaction('C2H + O2 <=> CH + CO2', [4.500000e+15, 0.0, 25095.6])
|
|
|
|
# Reaction 128
|
|
reaction('C2H + O2 <=> HCO + CO', [2.410000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 129
|
|
reaction('CH2OH + H <=> CH2O + H2', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 130
|
|
reaction('CH2OH + H <=> CH3 + OH', [2.500000e+17, -0.93, 5126.91])
|
|
|
|
# Reaction 131
|
|
reaction('CH2OH + OH <=> CH2O + H2O', [2.400000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 132
|
|
reaction('CH2OH + O2 <=> CH2O + HO2', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 133
|
|
three_body_reaction('CH2OH + M <=> CH2O + H + M', [5.000000e+13, 0.0, 25119.5],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 134
|
|
three_body_reaction('CH3O + M <=> CH2OH + M', [1.000000e+14, 0.0, 19120.46],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 135
|
|
reaction('CH2CO + OH <=> CH2OH + CO', [1.020000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 136
|
|
reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -838.91])
|
|
|
|
# Reaction 137
|
|
reaction('CH3OH + OH <=> CH3O + H2O', [4.400000e+06, 2.0, 1505.74])
|
|
|
|
# Reaction 138
|
|
reaction('CH3OH + H <=> CH2OH + H2', [1.354000e+03, 3.2, 3490.68])
|
|
|
|
# Reaction 139
|
|
reaction('CH3OH + H <=> CH3O + H2', [6.830000e+01, 3.4, 7239.96])
|
|
|
|
# Reaction 140
|
|
reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.78])
|
|
|
|
# Reaction 141
|
|
reaction('CH3OH + HO2 <=> CH2OH + H2O2', [8.000000e+13, 0.0, 19383.37])
|
|
|
|
# Reaction 142
|
|
reaction('CH3OH + O2 <=> CH2OH + HO2', [2.000000e+13, 0.0, 44933.08])
|
|
|
|
# Reaction 143
|
|
falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)',
|
|
kf=[1.900000e+16, 0.0, 91729.92],
|
|
kf0=[2.950000e+44, -7.35, 95460.09],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.414, T3=280.0, T1=5500.0))
|
|
|
|
# Reaction 144
|
|
reaction('CH2CHO <=> CH2CO + H', [1.047000e+37, -7.189, 44340.34])
|
|
|
|
# Reaction 145
|
|
reaction('CH2CHO + H <=> CH3 + HCO', [5.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 146
|
|
reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 147
|
|
reaction('CH2CHO + O <=> CH2O + HCO', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 148
|
|
reaction('CH2CHO + OH <=> CH2CO + H2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 149
|
|
reaction('CH2CHO + O2 <=> CH2O + CO + OH', [3.000000e+10, 0.0, 0.0])
|
|
|
|
# Reaction 150
|
|
reaction('CH2CHO + CH3 <=> C2H5 + CO + H', [4.900000e+14, -0.5, 0.0])
|
|
|
|
# Reaction 151
|
|
reaction('CH2CHO + HO2 <=> CH2O + HCO + OH', [7.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 152
|
|
reaction('CH2CHO + HO2 <=> CH3CHO + O2', [3.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 153
|
|
reaction('CH2CHO <=> CH3 + CO', [1.170000e+43, -9.8, 43799.95])
|
|
|
|
# Reaction 154
|
|
reaction('CH3CHO <=> CH3 + HCO', [7.000000e+15, 0.0, 81700.05])
|
|
|
|
# Reaction 155
|
|
falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)',
|
|
kf=[3.000000e+12, 0.0, 16700.05],
|
|
kf0=[1.200000e+15, 0.0, 12500.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0))
|
|
|
|
# Reaction 156
|
|
reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.98])
|
|
|
|
# Reaction 157
|
|
reaction('CH3CHO + OH <=> CH2CHO + H2O', [3.370000e+11, 0.0, -619.98])
|
|
|
|
# Reaction 158
|
|
reaction('CH3CHO + O <=> CH3CO + OH', [1.770000e+18, -1.9, 2979.92])
|
|
|
|
# Reaction 159
|
|
reaction('CH3CHO + O <=> CH2CHO + OH', [3.720000e+13, -0.2, 3559.99])
|
|
|
|
# Reaction 160
|
|
reaction('CH3CHO + H <=> CH3CO + H2', [4.660000e+13, -0.3, 2989.96])
|
|
|
|
# Reaction 161
|
|
reaction('CH3CHO + H <=> CH2CHO + H2', [1.850000e+12, 0.4, 5359.94])
|
|
|
|
# Reaction 162
|
|
reaction('CH3CHO + CH3 <=> CH3CO + CH4', [3.900000e-07, 5.8, 2200.05])
|
|
|
|
# Reaction 163
|
|
reaction('CH3CHO + CH3 <=> CH2CHO + CH4', [2.450000e+01, 3.1, 5729.92])
|
|
|
|
# Reaction 164
|
|
reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.600000e+19, -2.2, 14000.0])
|
|
|
|
# Reaction 165
|
|
reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [2.320000e+11, 0.4, 14900.1])
|
|
|
|
# Reaction 166
|
|
reaction('CH3CHO + O2 <=> CH3CO + HO2', [1.000000e+14, 0.0, 42200.05])
|
|
|
|
# Reaction 167
|
|
falloff_reaction('C2H5OH (+ M) <=> CH3 + CH2OH (+ M)',
|
|
kf=[5.000000e+15, 0.0, 82000.0],
|
|
kf0=[3.000000e+16, 0.0, 58000.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.5, T3=1e-30, T1=1e+30))
|
|
|
|
# Reaction 168
|
|
falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)',
|
|
kf=[8.000000e+13, 0.0, 65000.0],
|
|
kf0=[1.000000e+17, 0.0, 54000.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0',
|
|
falloff=Troe(A=0.5, T3=1e-30, T1=1e+30))
|
|
|
|
# Reaction 169
|
|
reaction('C2H5OH + OH <=> CH2CH2OH + H2O', [1.810000e+11, 0.4, 717.02])
|
|
|
|
# Reaction 170
|
|
reaction('C2H5OH + OH <=> CH3CHOH + H2O', [3.090000e+10, 0.5, -380.02])
|
|
|
|
# Reaction 171
|
|
reaction('C2H5OH + OH <=> CH3CH2O + H2O', [1.050000e+10, 0.8, 717.02])
|
|
|
|
# Reaction 172
|
|
reaction('C2H5OH + H <=> CH2CH2OH + H2', [1.900000e+07, 1.8, 5099.9])
|
|
|
|
# Reaction 173
|
|
reaction('C2H5OH + H <=> CH3CHOH + H2', [2.580000e+07, 1.6, 2830.07])
|
|
|
|
# Reaction 174
|
|
reaction('C2H5OH + H <=> CH3CH2O + H2', [1.500000e+07, 1.6, 3039.91])
|
|
|
|
# Reaction 175
|
|
reaction('C2H5OH + O <=> CH2CH2OH + OH', [9.410000e+07, 1.7, 5460.09])
|
|
|
|
# Reaction 176
|
|
reaction('C2H5OH + O <=> CH3CHOH + OH', [1.880000e+07, 1.9, 1820.03])
|
|
|
|
# Reaction 177
|
|
reaction('C2H5OH + O <=> CH3CH2O + OH', [1.580000e+07, 2.0, 4450.05])
|
|
|
|
# Reaction 178
|
|
reaction('C2H5OH + CH3 <=> CH2CH2OH + CH4', [2.190000e+02, 3.2, 9619.98])
|
|
|
|
# Reaction 179
|
|
reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [7.280000e+02, 3.0, 7950.05])
|
|
|
|
# Reaction 180
|
|
reaction('C2H5OH + CH3 <=> CH3CH2O + CH4', [1.450000e+02, 3.0, 7650.1])
|
|
|
|
# Reaction 181
|
|
reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.200000e+03, 2.5, 10799.95])
|
|
|
|
# Reaction 182
|
|
reaction('C2H5OH + HO2 <=> CH2CH2OH + H2O2', [2.430000e+04, 2.5, 15799.95])
|
|
|
|
# Reaction 183
|
|
reaction('C2H5OH + HO2 <=> CH3CH2O + H2O2', [3.800000e+12, 0.0, 24000.0])
|
|
|
|
# Reaction 184
|
|
reaction('C2H4 + OH <=> CH2CH2OH', [2.410000e+11, 0.0, -2380.02])
|
|
|
|
# Reaction 185
|
|
reaction('C2H5 + HO2 <=> CH3CH2O + OH', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 186
|
|
three_body_reaction('CH3CH2O + M <=> CH3CHO + H + M', [5.600000e+34, -5.9, 25299.95],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 187
|
|
three_body_reaction('CH3CH2O + M <=> CH3 + CH2O + M', [5.350000e+37, -7.0, 23799.95],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 188
|
|
reaction('CH3CH2O + O2 <=> CH3CHO + HO2', [4.000000e+10, 0.0, 1099.9])
|
|
|
|
# Reaction 189
|
|
reaction('CH3CH2O + CO <=> C2H5 + CO2', [4.680000e+02, 3.2, 5380.02])
|
|
|
|
# Reaction 190
|
|
reaction('CH3CH2O + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 191
|
|
reaction('CH3CH2O + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 192
|
|
reaction('CH3CH2O + OH <=> CH3CHO + H2O', [1.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 193
|
|
reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [4.820000e+13, 0.0, 5020.08])
|
|
|
|
# Reaction 194
|
|
reaction('CH3CHOH + O <=> CH3CHO + OH', [1.000000e+14, 0.0, 0.0])
|
|
|
|
# Reaction 195
|
|
reaction('CH3CHOH + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 196
|
|
reaction('CH3CHOH + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 197
|
|
reaction('CH3CHOH + HO2 <=> CH3CHO + 2 OH', [4.000000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 198
|
|
reaction('CH3CHOH + OH <=> CH3CHO + H2O', [5.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 199
|
|
three_body_reaction('CH3CHOH + M <=> CH3CHO + H + M', [1.000000e+14, 0.0, 25000.0],
|
|
efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0')
|
|
|
|
# Reaction 200
|
|
reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0])
|
|
|
|
# Reaction 201
|
|
reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88])
|
|
|
|
# Reaction 202
|
|
reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0])
|
|
|
|
# Reaction 203
|
|
falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)',
|
|
kf=[3.000000e+13, 0.0, 0.0],
|
|
kf0=[9.000000e+15, 1.0, 0.0],
|
|
falloff=Troe(A=0.5, T3=1e+30, T1=1e-30))
|
|
|
|
# Reaction 204
|
|
reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 205
|
|
reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0])
|
|
|
|
# Reaction 206
|
|
reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07])
|
|
|
|
# Reaction 207
|
|
falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)',
|
|
kf=[4.000000e+13, 0.0, 0.0],
|
|
kf0=[3.000000e+24, -2.0, 0.0],
|
|
falloff=Troe(A=0.8, T3=1e+30, T1=1e-30))
|
|
|
|
# Reaction 208
|
|
reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 209
|
|
reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06])
|
|
|
|
# Reaction 210
|
|
reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98])
|
|
|
|
# Reaction 211
|
|
falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)',
|
|
kf=[6.000000e+08, 0.0, 0.0],
|
|
kf0=[2.000000e+09, 1.0, 0.0],
|
|
falloff=Troe(A=0.5, T3=1e+30, T1=1e-30))
|
|
|
|
# Reaction 212
|
|
reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 213
|
|
reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0])
|
|
|
|
# Reaction 214
|
|
reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0])
|
|
|
|
# Reaction 215
|
|
reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0])
|
|
|
|
# Reaction 216
|
|
reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75])
|
|
|
|
# Reaction 217
|
|
reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28])
|
|
|
|
# Reaction 218
|
|
reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44])
|
|
|
|
# Reaction 219
|
|
reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83])
|
|
|
|
# Reaction 220
|
|
falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)',
|
|
kf=[2.000000e+14, 0.0, 0.0],
|
|
kf0=[1.330000e+60, -12.0, 5967.97],
|
|
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=0.02, T3=1097.0, T1=1097.0, T2=6860.0))
|
|
|
|
# Reaction 221
|
|
reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 222
|
|
reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 223
|
|
falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)',
|
|
kf=[2.500000e+13, 0.0, 0.0],
|
|
kf0=[4.270000e+58, -11.94, 9770.55],
|
|
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=0.175, T3=1341.0, T1=60000.0, T2=10140.0))
|
|
|
|
# Reaction 224
|
|
reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47])
|
|
|
|
# Reaction 225
|
|
reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55])
|
|
|
|
# Reaction 226
|
|
falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)',
|
|
kf=[1.100000e+17, 0.0, 84392.93],
|
|
kf0=[7.830000e+18, 0.0, 64978.01],
|
|
falloff=Troe(A=0.76, T3=1900.0, T1=38.0))
|
|
|
|
# Reaction 227
|
|
reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0])
|
|
|
|
# Reaction 228
|
|
reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12])
|
|
|
|
# Reaction 229
|
|
reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08])
|
|
|
|
# Reaction 230
|
|
reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47])
|
|
|
|
# Reaction 231
|
|
reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31])
|
|
|
|
# Reaction 232
|
|
reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45])
|
|
|
|
# Reaction 233
|
|
reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9])
|
|
|
|
# Reaction 234
|
|
reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9])
|
|
|
|
# Reaction 235
|
|
reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3])
|
|
|
|
# Reaction 236
|
|
reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4])
|
|
|
|
# Reaction 237
|
|
reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91])
|
|
|
|
# Reaction 238
|
|
falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)',
|
|
kf=[1.330000e+13, 0.0, 1560.71],
|
|
kf0=[8.700000e+42, -7.5, 4732.31],
|
|
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=1.0, T3=1000.0, T1=645.4, T2=6844.0))
|
|
|
|
# Reaction 239
|
|
reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0])
|
|
|
|
# Reaction 240
|
|
falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)',
|
|
kf=[1.230000e+13, -0.1, 30210.33],
|
|
kf0=[5.490000e+49, -10.0, 35778.92],
|
|
falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0))
|
|
|
|
# Reaction 241
|
|
falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)',
|
|
kf=[1.330000e+13, 0.0, 3260.04],
|
|
kf0=[6.260000e+38, -6.66, 7000.48],
|
|
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=1.0, T3=1000.0, T1=1310.0, T2=48100.0))
|
|
|
|
# Reaction 242
|
|
reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0])
|
|
|
|
# Reaction 243
|
|
reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 244
|
|
reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0])
|
|
|
|
# Reaction 245
|
|
reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0])
|
|
|
|
# Reaction 246
|
|
reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0])
|
|
|
|
# Reaction 247
|
|
falloff_reaction('C4H10 (+ M) <=> 2 C2H5 (+ M)',
|
|
kf=[2.720000e+15, 0.0, 75609.94],
|
|
kf0=[4.720000e+18, 0.0, 49580.07],
|
|
falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0))
|
|
|
|
# Reaction 248
|
|
reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.11])
|
|
|
|
# Reaction 249
|
|
reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49799.95])
|
|
|
|
# Reaction 250
|
|
reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17159.89])
|
|
|
|
# Reaction 251
|
|
reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13719.89])
|
|
|
|
# Reaction 252
|
|
reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0])
|
|
|
|
# Reaction 253
|
|
reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0])
|
|
|
|
# Reaction 254
|
|
reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.04])
|
|
|
|
# Reaction 255
|
|
reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -34.89])
|
|
|
|
# Reaction 256
|
|
reaction('C4H10 + H <=> H2 + PC4H9', [2.800000e+06, 2.54, 6965.4])
|
|
|
|
# Reaction 257
|
|
reaction('C4H10 + H <=> H2 + SC4H9', [1.690000e+06, 2.4, 4493.0])
|
|
|
|
# Reaction 258
|
|
reaction('PC4H9 <=> C2H5 + C2H4', [3.504000e+12, 0.463, 29469.89])
|
|
|
|
# Reaction 259
|
|
reaction('SC4H9 <=> C3H6 + CH3', [4.803000e+10, 1.044, 30349.9])
|
|
|
|
# Reaction 260
|
|
reaction('C4H8 <=> C3H5 + CH3', [1.000000e+16, 0.0, 72896.75])
|
|
|
|
# Reaction 261
|
|
reaction('C4H8 + H <=> H2 + C2H3 + C2H4', [6.600000e+05, 2.54, 6763.86])
|
|
|
|
# Reaction 262
|
|
reaction('SC4H9 + O2 <=> SC4H9O2', [7.500000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 263
|
|
reaction('SC4H9O2 <=> C4H8 + HO2', [5.075000e+42, -9.41, 41490.0])
|
|
|
|
# Reaction 264
|
|
reaction('PC4H9 + O2 <=> C4H8 + HO2', [8.370000e-01, 3.59, 12000.0])
|
|
|
|
# Reaction 265
|
|
reaction('PC4H9 + O2 <=> C4H8OOH1-3', [2.000000e+12, 0.0, 0.0])
|
|
|
|
# Reaction 266
|
|
reaction('C4H8OOH1-3 <=> C4H8 + HO2', [2.000000e+12, 0.0, 24000.0])
|
|
|
|
# Reaction 267
|
|
reaction('C4H8OOH1-3 + O2 <=> NC4KET13 + OH', [3.500000e+00, 2.234, -16560.0])
|
|
|
|
# Reaction 268
|
|
reaction('NC4KET13 <=> N-C3H7 + CO2 + OH', [3.000000e+16, 0.0, 41500.0])
|