diff --git a/cantera-transport.cti b/cantera-transport.cti index c649fba..a7bf1b7 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -1,862 +1,2094 @@ -units(length='cm', time='s', quantity='mol', act_energy='J/mol') +# +# Generated from file gri30.inp +# by ck2cti on Mon Aug 25 09:52:57 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gas", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + -ideal_gas(name='gas', - elements="O H C N", - species="""C3H8 C3H3 O H OH - CO H2 O2 H2O HO2 - H2O2 CH CH2 CH3 CH4 - C2H C2H2 C2H3 C2H4 C2H5 - C2H6 C3H6 I*C3H7 N*C3H7 CO2 - HCO CH2O C2HO C3H4 C3H5 - N2""", - reactions='all', - transport='Mix', - initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- -# Species data +# Species data #------------------------------------------------------------------------------- -species(name='C3H8', - atoms='H:8 C:3', - thermo=(NASA([300.00, 1000.00], - [ 8.96920800E-01, 2.66898610E-02, 5.43142510E-06, - -2.12600070E-08, 9.24333010E-12, -1.39549180E+04, - 1.93553310E+01]), - NASA([1000.00, 5000.00], - [ 7.52521710E+00, 1.88903400E-02, -6.28392440E-06, - 9.17937280E-10, -4.81240990E-14, -1.64645470E+04, - -1.78439030E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.992, - well_depth=268.5, - rot_relax=1.0), - note='L4/80') +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.92, + well_depth = 38.00, + polar = 0.79, + rot_relax = 280.00), + note = "TPIS78" + ) -species(name='C3H3', - atoms='H:3 C:3', - thermo=(NASA([300.00, 1000.00], - [ 3.09084080E+00, 1.35495820E-02, 2.72535330E-06, - -1.43631850E-08, 7.19814100E-12, 3.73565440E+04, - 8.49168900E+00]), - NASA([1000.00, 5000.00], - [ 5.74697260E+00, 9.61553130E-03, -3.80514910E-06, - 6.89939070E-10, -4.65615970E-14, 3.65299310E+04, - -5.86345020E+00])), - transport=gas_transport(geom='linear', - diam=4.76, - well_depth=252.0, - rot_relax=1.0)) +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) -species(name='O', - atoms='O:1', - thermo=(NASA([300.00, 1000.00], - [ 2.94642870E+00, -1.63816650E-03, 2.42103160E-06, - -1.60284320E-09, 3.89069640E-13, 2.91476440E+04, - 2.96399490E+00]), - NASA([1000.00, 5000.00], - [ 2.54205960E+00, -2.75506190E-05, -3.10280330E-09, - 4.55106740E-12, -4.36805150E-16, 2.92308030E+04, - 4.92030800E+00])), - transport=gas_transport(geom='atom', - diam=2.75, - well_depth=80.0), - note='J6/62') +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) -species(name='H', - atoms='H:1', - thermo=(NASA([300.00, 1000.00], - [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, - 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, - -4.60117620E-01]), - NASA([1000.00, 5000.00], - [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, - 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, - -4.60117630E-01])), - transport=gas_transport(geom='atom', - diam=2.05, - well_depth=145.0), - note='J9/65') +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) -species(name='OH', - atoms='H:1 O:1', - thermo=(NASA([300.00, 1000.00], - [ 3.83655180E+00, -1.07020140E-03, 9.48497570E-07, - 2.08435750E-10, -2.33842650E-13, 3.67158070E+03, - 4.98054560E-01]), - NASA([1000.00, 5000.00], - [ 2.91312300E+00, 9.54182480E-04, -1.90843250E-07, - 1.27307950E-11, 2.48039410E-16, 3.96470600E+03, - 5.42887350E+00])), - transport=gas_transport(geom='linear', - diam=2.75, - well_depth=80.0), - note='J12/70') +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) -species(name='CO', - atoms='C:1 O:1', - thermo=(NASA([300.00, 1000.00], - [ 3.71009280E+00, -1.61909640E-03, 3.69235940E-06, - -2.03196740E-09, 2.39533440E-13, -1.43563100E+04, - 2.95553510E+00]), - NASA([1000.00, 5000.00], - [ 2.98406960E+00, 1.48913900E-03, -5.78996840E-07, - 1.03645770E-10, -6.93535500E-15, -1.42452280E+04, - 6.34791560E+00])), - transport=gas_transport(geom='linear', - diam=3.631, - well_depth=104.2, - polar=1.95, - rot_relax=1.8), - note='J9/65') +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) -species(name='H2', - atoms='H:2', - thermo=(NASA([300.00, 1000.00], - [ 3.05744510E+00, 2.67652000E-03, -5.80991620E-06, - 5.52103910E-09, -1.81227390E-12, -9.88904740E+02, - -2.29970560E+00]), - NASA([1000.00, 5000.00], - [ 3.10019010E+00, 5.11194640E-04, 5.26442100E-08, - -3.49099730E-11, 3.69453450E-15, -8.77380420E+02, - -1.96294210E+00])), - transport=gas_transport(geom='linear', - diam=2.69, - well_depth=99.5, - polar=0.79, - rot_relax=280.0), - note='J3/61') +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) -species(name='O2', - atoms='O:2', - thermo=(NASA([300.00, 1000.00], - [ 3.62559850E+00, -1.87821840E-03, 7.05545440E-06, - -6.76351370E-09, 2.15559930E-12, -1.04752260E+03, - 4.30527780E+00]), - NASA([1000.00, 5000.00], - [ 3.62195350E+00, 7.36182640E-04, -1.96522280E-07, - 3.62015580E-11, -2.89456270E-15, -1.20198250E+03, - 3.61509600E+00])), - transport=gas_transport(geom='linear', - diam=3.382, - well_depth=126.3, - polar=1.6, - rot_relax=3.8), - note='J9/65') +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) -species(name='H2O', - atoms='H:2 O:1', - thermo=(NASA([300.00, 1000.00], - [ 4.07012750E+00, -1.10844990E-03, 4.15211800E-06, - -2.96374040E-09, 8.07021030E-13, -3.02797220E+04, - -3.22700460E-01]), - NASA([1000.00, 5000.00], - [ 2.71676330E+00, 2.94513740E-03, -8.02243740E-07, - 1.02266820E-10, -4.84721450E-15, -2.99058260E+04, - 6.63056710E+00])), - transport=gas_transport(geom='nonlinear', - diam=2.884, - well_depth=583.7, - rot_relax=4.0), - note='J3/61') +species(name = "C", + atoms = " C:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, + 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, + 8.544388320E+04, 4.531308480E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, + -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, + 8.545129530E+04, 4.801503730E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L11/88" + ) -species(name='HO2', - atoms='H:1 O:2', - thermo=(NASA([298.00, 1000.00], - [ 3.24114920E+00, 3.16546230E-03, 7.38710180E-07, - -2.36525110E-09, 9.52097990E-13, -8.58022400E+02, - 8.11793900E+00]), - NASA([1000.00, 6000.00], - [ 4.09799720E+00, 2.08482290E-03, -5.02545790E-07, - 5.41347180E-11, -2.23966310E-15, -1.17477800E+03, - 3.33242700E+00])), - transport=gas_transport(geom='nonlinear', - diam=3.458, - well_depth=107.4, - rot_relax=3.8)) +species(name = "CH", + atoms = " C:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, + -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, + 7.079729340E+04, 2.084011080E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, + 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, + 7.101243640E+04, 5.484979990E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "TPIS79" + ) -species(name='H2O2', - atoms='H:2 O:2', - thermo=(NASA([300.00, 1000.00], - [ 3.38875360E+00, 6.56922600E-03, -1.48501260E-07, - -4.62580550E-09, 2.47151470E-12, -1.76631470E+04, - 6.78536310E+00]), - NASA([1000.00, 5000.00], - [ 4.57316670E+00, 4.33613630E-03, -1.47468880E-06, - 2.34890370E-10, -1.43165360E-14, -1.80069610E+04, - 5.01136960E-01])), - transport=gas_transport(geom='nonlinear', - diam=3.458, - well_depth=107.4, - rot_relax=3.8), - note='L2/69') +species(name = "CH2", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, + 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, + 4.600404010E+04, 1.562531850E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, + -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, + 4.626360400E+04, 6.171193240E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) -species(name='CH', - atoms='H:1 C:1', - thermo=(NASA([300.00, 1000.00], - [ 3.56327520E+00, -2.00313720E-04, -4.01298140E-07, - 1.82269220E-09, -8.67683110E-13, 7.04055060E+04, - 1.76280230E+00]), - NASA([1000.00, 5000.00], - [ 2.26731160E+00, 2.20430000E-03, -6.22501910E-07, - 6.96899400E-11, -2.12749520E-15, 7.08380370E+04, - 8.78893520E+00])), - transport=gas_transport(geom='linear', - diam=2.75, - well_depth=80.0), - note='J12/67') +species(name = "CH2(S)", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, + 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, + 5.049681630E+04, -7.691189670E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, + -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, + 5.092599970E+04, 8.626501690E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) -species(name='CH2', - atoms='H:2 C:1', - thermo=(NASA([300.00, 1000.00], - [ 3.58833470E+00, 2.17241370E-03, -1.33234080E-06, - 1.94694450E-09, -8.94313940E-13, 4.53151880E+04, - 2.26278690E+00]), - NASA([1000.00, 5000.00], - [ 2.75254790E+00, 3.97820470E-03, -1.49217310E-06, - 2.59568990E-10, -1.71106730E-14, 4.55477590E+04, - 6.65347990E+00])), - transport=gas_transport(geom='nonlinear', - diam=3.8, - well_depth=144.0, - rot_relax=13.0), - note='J12/72') +species(name = "CH3", + atoms = " C:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, + 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, + 1.644499880E+04, 1.604564330E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, + -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, + 1.677558430E+04, 8.480071790E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L11/89" + ) -species(name='CH3', - atoms='H:3 C:1', - thermo=(NASA([300.00, 1000.00], - [ 3.46663500E+00, 3.83018450E-03, 1.01168020E-06, - -1.88592360E-09, 6.68031820E-13, 1.63131040E+04, - 2.41721920E+00]), - NASA([1000.00, 5000.00], - [ 2.84003270E+00, 6.08690860E-03, -2.17403380E-06, - 3.60425760E-10, -2.27253000E-14, 1.64498130E+04, - 5.50567510E+00])), - transport=gas_transport(geom='nonlinear', - diam=3.8, - well_depth=144.0, - rot_relax=13.0), - note='J6/69') +species(name = "CH4", + atoms = " C:1 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, + 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, + -1.024664760E+04, -4.641303760E+00] ), + NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, + -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, + -9.468344590E+03, 1.843731800E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.75, + well_depth = 141.40, + polar = 2.60, + rot_relax = 13.00), + note = "L 8/88" + ) -species(name='CH4', - atoms='H:4 C:1', - thermo=(NASA([300.00, 1000.00], - [ 3.82619320E+00, -3.97945810E-03, 2.45583400E-05, - -2.27329260E-08, 6.96269570E-12, -1.01449500E+04, - 8.66900730E-01]), - NASA([1000.00, 5000.00], - [ 1.50270720E+00, 1.04167980E-02, -3.91815220E-06, - 6.77778990E-10, -4.42837060E-14, -9.97870780E+03, - 1.07071430E+01])), - transport=gas_transport(geom='nonlinear', - diam=3.721, - well_depth=161.35, - rot_relax=13.0), - note='J3/61') +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80), + note = "TPIS79" + ) -species(name='C2H', - atoms='H:1 C:2', - thermo=(NASA([300.00, 1000.00], - [ 2.40767980E+00, 1.01745310E-02, -1.38365310E-05, - 1.04764140E-08, -3.07593920E-12, 6.28164740E+04, - 8.71704100E+00]), - NASA([1000.00, 5000.00], - [ 4.56483940E+00, 2.00594610E-03, -4.93484810E-07, - 7.42849010E-11, -5.43096100E-15, 6.22823560E+04, - -1.98727810E+00])), - transport=gas_transport(geom='linear', - diam=4.1, - well_depth=209.0, - rot_relax=2.5)) +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.76, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10), + note = "L 7/88" + ) -species(name='C2H2', - atoms='H:2 C:2', - thermo=(NASA([300.00, 1000.00], - [ 1.41027680E+00, 1.90572750E-02, -2.45013900E-05, - 1.63908720E-08, -4.13454470E-12, 2.61882080E+04, - 1.13938270E+01]), - NASA([1000.00, 5000.00], - [ 4.57510830E+00, 5.12383580E-03, -1.74523540E-06, - 2.86730650E-10, -1.79514260E-14, 2.56074280E+04, - -3.57379400E+00])), - transport=gas_transport(geom='linear', - diam=4.08, - well_depth=218.8, - rot_relax=2.5), - note='J3/61') +species(name = "HCO", + atoms = " H:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, + 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, + 3.839564960E+03, 3.394372430E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, + -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, + 4.011918150E+03, 9.798344920E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00), + note = "L12/89" + ) -species(name='C2H3', - atoms='H:3 C:2', - thermo=(NASA([300.00, 1000.00], - [ 2.96175990E+00, 8.92724780E-03, -7.53947640E-07, - -2.84865170E-09, 1.18926010E-12, 3.23965540E+04, - 7.92748760E+00]), - NASA([1000.00, 5000.00], - [ 6.14009770E+00, 3.73770940E-03, -2.70317220E-07, - -1.53774190E-10, 2.19529530E-14, 3.12115170E+04, - -9.68643400E+00])), - transport=gas_transport(geom='nonlinear', - diam=4.1, - well_depth=209.0, - rot_relax=2.5)) +species(name = "CH2O", + atoms = " H:2 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, + 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, + -1.430895670E+04, 6.028129000E-01] ), + NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, + -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, + -1.399583230E+04, 1.365632300E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00, + rot_relax = 2.00), + note = "L 8/88" + ) -species(name='C2H4', - atoms='H:4 C:2', - thermo=(NASA([300.00, 1000.00], - [ 1.42568210E+00, 1.13831400E-02, 7.98900060E-06, - -1.62536790E-08, 6.74912560E-12, 5.33707550E+03, - 1.46218190E+01]), - NASA([1000.00, 5000.00], - [ 3.45521520E+00, 1.14918030E-02, -4.36517500E-06, - 7.61550950E-10, -5.01232000E-14, 4.47731190E+03, - 2.69879590E+00])), - transport=gas_transport(geom='nonlinear', - diam=4.081, - well_depth=244.8, - rot_relax=2.0), - note='J9/65') +species(name = "CH2OH", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, + 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, + -3.193913670E+03, 5.473022430E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, + -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, + -3.242506270E+03, 5.810432150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "GUNL93" + ) -species(name='C2H5', - atoms='H:5 C:2', - thermo=(NASA([300.00, 1000.00], - [ 2.91071870E+00, 9.26902150E-03, 9.04350510E-06, - -1.15359640E-08, 3.27956780E-12, 1.27389830E+04, - 7.78620670E+00]), - NASA([1000.00, 5000.00], - [ 3.31212810E+00, 1.39507360E-02, -5.07431880E-06, - 8.28573100E-10, -5.02697720E-14, 1.22774910E+04, - 4.10151290E+00])), - transport=gas_transport(geom='nonlinear', - diam=4.302, - well_depth=252.3, - rot_relax=2.0)) +species(name = "CH3O", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, + 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, + 9.786011000E+02, 1.315217700E+01] ), + NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, + -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, + 1.278325200E+02, 2.929575000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "121686" + ) -species(name='C2H6', - atoms='H:6 C:2', - thermo=(NASA([300.00, 1000.00], - [ 2.14157880E+00, 1.05297200E-02, 1.87302740E-05, - -2.66911870E-08, 1.00493320E-11, -1.14104860E+04, - 1.16477570E+01]), - NASA([1000.00, 1500.00], - [ 2.15552810E+00, 1.47798610E-02, 2.33528040E-06, - -6.41464280E-09, 1.90369250E-12, -1.15245170E+04, - 1.07763160E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.371, - well_depth=241.0, - rot_relax=2.0), - note='L5/72') +species(name = "CH3OH", + atoms = " C:1 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, + 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, + -2.564276560E+04, -1.504098230E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, + -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, + -2.537487470E+04, 1.450236230E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.63, + well_depth = 481.80, + rot_relax = 1.00), + note = "L 8/88" + ) -species(name='C3H6', - atoms='H:6 C:3', - thermo=(NASA([300.00, 1000.00], - [ 1.49330710E+00, 2.09251750E-02, 4.48679380E-06, - -1.66891210E-08, 7.15814650E-12, 1.07482640E+03, - 1.61453400E+01]), - NASA([1000.00, 5000.00], - [ 6.73225690E+00, 1.49083360E-02, -4.94989940E-06, - 7.21202210E-10, -3.76620430E-14, -9.23570310E+02, - -1.33133480E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.982, - well_depth=266.8, - rot_relax=1.0), - note='T12/81') +species(name = "C2H", + atoms = " C:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, + -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, + 6.683939320E+04, 6.222964380E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, + -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, + 6.712106500E+04, 6.635894750E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) -species(name='I*C3H7', - atoms='H:7 C:3', - thermo=(NASA([300.00, 1000.00], - [ 1.71329980E+00, 2.54261640E-02, 1.58080820E-06, - -1.82128620E-08, 8.82771030E-12, 7.53580860E+03, - 1.29790080E+01]), - NASA([1000.00, 5000.00], - [ 8.06336880E+00, 1.57448760E-02, -5.18239180E-06, - 7.47724550E-10, -3.85442210E-14, 5.31387110E+03, - -2.19264680E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.982, - well_depth=266.8, - rot_relax=1.0), - note='T8/81') +species(name = "C2H2", + atoms = " C:2 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, + -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, + 2.642898070E+04, 1.393970510E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, + -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, + 2.593599920E+04, -1.230281210E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) -species(name='N*C3H7', - atoms='H:7 C:3', - thermo=(NASA([300.00, 1000.00], - [ 1.92253680E+00, 2.47892740E-02, 1.81024920E-06, - -1.78326580E-08, 8.58299630E-12, 9.71328120E+03, - 1.39927150E+01]), - NASA([1000.00, 5000.00], - [ 7.97829060E+00, 1.57611330E-02, -5.17324320E-06, - 7.44389220E-10, -3.82497820E-14, 7.57940230E+03, - -1.93561100E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.982, - well_depth=266.8, - rot_relax=1.0), - note='T8/81') +species(name = "C2H3", + atoms = " C:2 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, + 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, + 3.485984680E+04, 8.510540250E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, + -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, + 3.461287390E+04, 7.787323780E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 1.00), + note = "L 2/92" + ) -species(name='CO2', - atoms='C:1 O:2', - thermo=(NASA([300.00, 1000.00], - [ 2.40077970E+00, 8.73509570E-03, -6.60708780E-06, - 2.00218610E-09, 6.32740390E-16, -4.83775270E+04, - 9.69514570E+00]), - NASA([1000.00, 5000.00], - [ 4.46080410E+00, 3.09817190E-03, -1.23925710E-06, - 2.27413250E-10, -1.55259540E-14, -4.89614420E+04, - -9.86359820E-01])), - transport=gas_transport(geom='linear', - diam=3.769, - well_depth=245.3, - polar=2.65, - rot_relax=2.1), - note='J9/65') +species(name = "C2H4", + atoms = " C:2 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 280.80, + rot_relax = 1.50), + note = "L 1/91" + ) -species(name='HCO', - atoms='H:1 C:1 O:1', - thermo=(NASA([300.00, 1000.00], - [ 3.88401920E+00, -8.29744480E-04, 7.79008090E-06, - -7.06169620E-09, 1.99717300E-12, 4.05638600E+03, - 4.83541330E+00]), - NASA([1000.00, 5000.00], - [ 3.47383480E+00, 3.43702270E-03, -1.36326640E-06, - 2.49286450E-10, -1.70443310E-14, 3.95940050E+03, - 6.04533400E+00])), - transport=gas_transport(geom='linear', - diam=3.59, - well_depth=498.0, - rot_relax=2.0), - note='J12/70') +species(name = "C2H5", + atoms = " C:2 H:5 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, + 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, + 1.284162650E+04, 4.707209240E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, + -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, + 1.285752000E+04, 1.346243430E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L12/92" + ) -species(name='CH2O', - atoms='H:2 C:1 O:1', - thermo=(NASA([300.00, 1000.00], - [ 3.79637830E+00, -2.57017850E-03, 1.85488150E-05, - -1.78691770E-08, 5.55044510E-12, -1.50889470E+04, - 4.75481630E+00]), - NASA([1000.00, 5000.00], - [ 2.83642490E+00, 6.86052980E-03, -2.68826470E-06, - 4.79712580E-10, -3.21184060E-14, -1.52360310E+04, - 7.85311690E+00])), - transport=gas_transport(geom='nonlinear', - diam=3.59, - well_depth=498.0, - rot_relax=2.0), - note='J3/61') +species(name = "C2H6", + atoms = " C:2 H:6 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, + 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, + -1.152220550E+04, 2.666823160E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, + -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, + -1.142639320E+04, 1.511561070E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L 8/88" + ) -species(name='C2HO', - atoms='H:1 C:2 O:1', - thermo=(NASA([300.00, 1000.00], - [ 2.32547510E+00, 1.57607580E-02, -1.02774140E-05, - -3.52127740E-10, 1.79253480E-12, 1.98406020E+04, - 1.07699810E+01]), - NASA([1000.00, 4000.00], - [ 7.61162310E+00, 1.41202180E-03, 4.46720550E-07, - -2.47232550E-10, 2.60930350E-14, 1.84811750E+04, - -1.63521220E+01])), - transport=gas_transport(geom='linear', - diam=2.5, - well_depth=150.0, - rot_relax=2.5)) +species(name = "HCCO", + atoms = " H:1 C:2 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, + -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, + 2.005944900E+04, 1.249041700E+01] ), + NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, + -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, + 1.932721500E+04, -3.930259500E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRIC91" + ) -species(name='C3H4', - atoms='H:4 C:3', - thermo=(NASA([300.00, 1000.00], - [ 3.25857510E+00, 1.24634100E-02, 1.00955880E-05, - -2.13096330E-08, 9.23291860E-12, 2.14665780E+04, - 7.28525930E+00]), - NASA([1000.00, 5000.00], - [ 5.04061860E+00, 1.25320880E-02, -4.51793050E-06, - 7.29732380E-10, -4.36503570E-14, 2.08668410E+04, - -2.81389330E+00])), - transport=gas_transport(geom='linear', - diam=4.76, - well_depth=252.0, - rot_relax=1.0)) +species(name = "CH2CO", + atoms = " C:2 H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, + -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, + -7.042918040E+03, 1.221564800E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, + -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, + -7.551053110E+03, 6.322472050E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 5/90" + ) + +species(name = "HCCOH", + atoms = " C:2 O:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, + -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, + 8.031614300E+03, 1.387431900E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, + -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, + 7.264626000E+03, -7.601774200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SRI91" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + +species(name = "NH3", + atoms = " N:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, + 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, + -6.741728500E+03, -6.253727700E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, + -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, + -6.544695800E+03, 6.566292800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.92, + well_depth = 481.00, + dipole = 1.47, + rot_relax = 10.00), + note = "J 6/77" + ) + +species(name = "NNH", + atoms = " N:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, + 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, + 2.879197300E+04, 2.977941000E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, + -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, + 2.865069700E+04, 4.470506700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.80, + well_depth = 71.40, + rot_relax = 1.00), + note = "T07/93" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "HNO", + atoms = " H:1 N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, + 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, + 1.154829700E+04, 1.749841700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, + -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, + 1.175058200E+04, 8.606372800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.49, + well_depth = 116.70, + rot_relax = 1.00), + note = "And93" + ) + +species(name = "CN", + atoms = " C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, + 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, + 5.170834000E+04, 3.980499500E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, + 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, + 5.153618800E+04, 2.786760100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.86, + well_depth = 75.00, + rot_relax = 1.00), + note = "HBH92" + ) + +species(name = "HCN", + atoms = " H:1 C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, + -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, + 1.471263300E+04, 8.916441900E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, + -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, + 1.440729200E+04, 1.575460100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "GRI/98" + ) + +species(name = "H2CN", + atoms = " H:2 C:1 N:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, + 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, + 2.863782000E+04, 8.992751100E+00] ), + NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, + -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, + 2.767710900E+04, -4.444478000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "41687" + ) + +species(name = "HCNN", + atoms = " C:1 N:2 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, + -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, + 5.426198400E+04, 1.167587000E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, + -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, + 5.345294100E+04, -5.103050200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRI/94" + ) + +species(name = "HCNO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, + -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, + 1.929902520E+04, 1.073329720E+01] ), + NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, + -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, + 1.796613390E+04, -1.033065990E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HOCN", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, + -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, + -2.826984000E+03, 5.632921620E+00] ), + NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, + -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, + -3.706533310E+03, -6.181678250E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HNCO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, + -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, + -1.558736360E+04, 6.194577270E+00] ), + NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, + -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, + -1.665993440E+04, -8.382247410E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "NCO", + atoms = " N:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, + -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, + 1.468247700E+04, 9.550464600E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, + -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, + 1.400412300E+04, -2.544266000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "EA 93" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + +species(name = "C3H7", + atoms = " C:3 H:7 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, + 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, + 1.063186300E+04, 2.112255900E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, + -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, + 8.298433600E+03, -1.548018000E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 9/84" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +species(name = "CH2CHO", + atoms = " O:1 H:3 C:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, + 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, + 1.521476600E+03, 9.558290000E+00] ), + NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, + -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, + 4.903218000E+02, -5.045251000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SAND86" + ) + +species(name = "CH3CHO", + atoms = " C:2 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, + 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, + -2.157287800E+04, 4.103015900E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, + -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, + -2.259312200E+04, -3.480791700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 8/88" + ) -species(name='C3H5', - atoms='H:5 C:3', - thermo=(NASA([300.00, 1000.00], - [-5.41004000E-01, 2.72841010E-02, -9.63653290E-07, - -1.91294620E-08, 9.83941750E-12, 1.51303950E+04, - 2.60673370E+01]), - NASA([1000.00, 5000.00], - [ 7.90919780E+00, 1.21152550E-02, -4.11758630E-06, - 6.15667960E-10, -3.32357330E-14, 1.23541560E+04, - -1.96723330E+01])), - transport=gas_transport(geom='nonlinear', - diam=4.982, - well_depth=266.8, - rot_relax=1.0), - note='U12/77') -species(name='N2', - atoms='N:2', - thermo=(NASA([300.00, 1000.00], - [ 3.67482610E+00, -1.20815000E-03, 2.32401020E-06, - -6.32175590E-10, -2.25772530E-13, -1.06115880E+03, - 2.35804240E+00]), - NASA([1000.00, 5000.00], - [ 2.89631940E+00, 1.51548660E-03, -5.72352770E-07, - 9.98073930E-11, -6.52235550E-15, -9.05861840E+02, - 6.16151480E+00])), - transport=gas_transport(geom='linear', - diam=3.632, - well_depth=104.23, - polar=1.76, - rot_relax=4.0), - note='J9/65') #------------------------------------------------------------------------------- -# Reaction data +# Reaction data #------------------------------------------------------------------------------- -# Reaction 1 -reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0]) +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") -# Reaction 2 -reaction('OH + O => O2 + H', [1.568000e+13, 0.0, 3520.0]) +# Reaction 2 +three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 3 -reaction('H2 + O => OH + H', [5.060000e+04, 2.67, 26300.0]) +# Reaction 3 +reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) -# Reaction 4 -reaction('OH + H => H2 + O', [2.222000e+04, 2.67, 18290.0]) +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) -# Reaction 5 -reaction('H2 + OH => H2O + H', [1.000000e+08, 1.6, 13800.0]) +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) -# Reaction 6 -reaction('H2O + H => H2 + OH', [4.312000e+08, 1.6, 76460.0]) +# Reaction 6 +reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) -# Reaction 7 -reaction('OH + OH => H2O + O', [1.500000e+09, 1.14, 420.0]) +# Reaction 7 +reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) -# Reaction 8 -reaction('H2O + O => OH + OH', [1.473000e+10, 1.14, 71090.0]) +# Reaction 8 +reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) -# Reaction 9 -three_body_reaction('O2 + H + M => HO2 + M', [2.300000e+18, -0.8, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 9 +reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) -# Reaction 10 -three_body_reaction('HO2 + M => O2 + H + M', [3.190000e+18, -0.8, 195390.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 10 +reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) -# Reaction 11 -reaction('HO2 + H => OH + OH', [1.500000e+14, 0.0, 4200.0]) +# Reaction 11 +reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) -# Reaction 12 -reaction('HO2 + H => H2 + O2', [2.500000e+13, 0.0, 2900.0]) +# Reaction 12 +falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", + kf = [1.80000E+10, 0, 2385], + kf0 = [6.02000E+14, 0, 3000], + efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") -# Reaction 13 -reaction('HO2 + OH => H2O + O2', [6.000000e+13, 0.0, 0.0]) +# Reaction 13 +reaction( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) -# Reaction 14 -reaction('HO2 + H => H2O + O', [3.000000e+13, 0.0, 7200.0]) +# Reaction 14 +reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) -# Reaction 15 -reaction('HO2 + O => OH + O2', [1.800000e+13, 0.0, -1700.0]) +# Reaction 15 +reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) -# Reaction 16 -reaction('HO2 + HO2 => H2O2 + O2', [2.500000e+11, 0.0, -5200.0]) +# Reaction 16 +reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) -# Reaction 17 -three_body_reaction('OH + OH + M => H2O2 + M', [3.250000e+22, -2.0, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 17 +reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) -# Reaction 18 -three_body_reaction('H2O2 + M => OH + OH + M', [1.692000e+24, -2.0, 202290.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 18 +reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) -# Reaction 19 -reaction('H2O2 + H => H2O + OH', [1.000000e+13, 0.0, 15000.0]) +# Reaction 19 +reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) -# Reaction 20 -reaction('H2O2 + OH => H2O + HO2', [5.400000e+12, 0.0, 4200.0]) +# Reaction 20 +reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) -# Reaction 21 -reaction('H2O + HO2 => H2O2 + OH', [1.802000e+13, 0.0, 134750.0]) +# Reaction 21 +reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) -# Reaction 22 -three_body_reaction('H + H + M => H2 + M', [1.800000e+18, -1.0, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 22 +reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) -# Reaction 23 -three_body_reaction('OH + H + M => H2O + M', [2.200000e+22, -2.0, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 23 +reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) -# Reaction 24 -three_body_reaction('O + O + M => O2 + M', [2.900000e+17, -1.0, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 24 +reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) -# Reaction 25 -reaction('CO + OH => CO2 + H', [4.400000e+06, 1.5, -3100.0]) +# Reaction 25 +reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) -# Reaction 26 -reaction('CO2 + H => CO + OH', [4.956000e+08, 1.5, 89760.0]) +# Reaction 26 +reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) -# Reaction 27 -reaction('CH + O2 => HCO + O', [3.000000e+13, 0.0, 0.0]) +# Reaction 27 +reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) -# Reaction 28 -reaction('CO2 + CH => HCO + CO', [3.400000e+12, 0.0, 2900.0]) +# Reaction 28 +reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) -# Reaction 29 -reaction('HCO + H => CO + H2', [2.000000e+14, 0.0, 0.0]) +# Reaction 29 +reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) -# Reaction 30 -reaction('HCO + OH => CO + H2O', [1.000000e+14, 0.0, 0.0]) +# Reaction 30 +reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) -# Reaction 31 -reaction('HCO + O2 => CO + HO2', [3.000000e+12, 0.0, 0.0]) +# Reaction 31 +reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) -# Reaction 32 -three_body_reaction('HCO + M => CO + H + M', [7.100000e+14, 0.0, 70300.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 32 +reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) -# Reaction 33 -three_body_reaction('CO + H + M => HCO + M', [1.136000e+15, 0.0, 9970.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 33 +three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], + efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") -# Reaction 34 -reaction('CH2 + H => CH + H2', [8.400000e+09, 1.5, 1400.0]) +# Reaction 34 +reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) -# Reaction 35 -reaction('CH + H2 => CH2 + H', [5.830000e+09, 1.5, 13080.0]) +# Reaction 35 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) -# Reaction 36 -reaction('CH2 + O => CO + H + H', [8.000000e+13, 0.0, 0.0]) +# Reaction 36 +reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) -# Reaction 37 -reaction('CH2 + O2 => CO + OH + H', [6.500000e+12, 0.0, 6300.0]) +# Reaction 37 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) -# Reaction 38 -reaction('CH2 + O2 => CO2 + H + H', [6.500000e+12, 0.0, 6300.0]) +# Reaction 38 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) -# Reaction 39 -reaction('CH2O + H => HCO + H2', [2.500000e+13, 0.0, 16700.0]) +# Reaction 39 +three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], + efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") -# Reaction 40 -reaction('CH2O + O => HCO + OH', [3.500000e+13, 0.0, 14600.0]) +# Reaction 40 +reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) -# Reaction 41 -reaction('CH2O + OH => HCO + H2O', [3.000000e+13, 0.0, 5000.0]) +# Reaction 41 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) -# Reaction 42 -three_body_reaction('CH2O + M => HCO + H + M', [1.400000e+17, 0.0, 320000.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 42 +reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 0]) -# Reaction 43 -reaction('CH3 + H => CH2 + H2', [1.800000e+14, 0.0, 63000.0]) +# Reaction 43 +three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], + efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") -# Reaction 44 -reaction('CH2 + H2 => CH3 + H', [3.680000e+13, 0.0, 44300.0]) +# Reaction 44 +reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) -# Reaction 45 -falloff_reaction('CH3 + H (+ M) => CH4 (+ M)', - kf=[2.108000e+14, 0.0, 0.0], - kf0=[6.257000e+23, -1.8, 0.0], - falloff=Troe(A=0.577, T3=1e-50, T1=2370.0)) +# Reaction 45 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) -# Reaction 46 -reaction('CH3 + O => CH2O + H', [7.000000e+13, 0.0, 0.0]) +# Reaction 46 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) -# Reaction 47 -falloff_reaction('CH3 + CH3 (+ M) => C2H6 (+ M)', - kf=[3.613000e+13, 0.0, 0.0], - kf0=[1.270000e+41, -7.0, 11560.0], - falloff=Troe(A=0.62, T3=73.0, T1=1180.0)) +# Reaction 47 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) -# Reaction 48 -reaction('CH3 + O2 => CH2O + OH', [3.400000e+11, 0.0, 37400.0]) +# Reaction 48 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) -# Reaction 49 -reaction('CH4 + H => CH3 + H2', [2.200000e+04, 3.0, 36600.0]) +# Reaction 49 +reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 0]) -# Reaction 50 -reaction('CH3 + H2 => CH4 + H', [8.391000e+02, 3.0, 34560.0]) +# Reaction 50 +falloff_reaction( "H + CH2 (+ M) <=> CH3 (+ M)", + kf = [6.00000E+14, 0, 0], + kf0 = [1.04000E+26, -2.76, 1600], + falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 51 -reaction('CH4 + O => CH3 + OH', [1.200000e+07, 2.1, 31900.0]) +# Reaction 51 +reaction( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 0]) -# Reaction 52 -reaction('CH4 + OH => CH3 + H2O', [1.600000e+06, 2.1, 10300.0]) +# Reaction 52 +falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)", + kf = [1.39000E+16, -0.534, 536], + kf0 = [2.62000E+33, -4.76, 2440], + falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), + efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 53 -reaction('CH3 + H2O => CH4 + OH', [2.631000e+05, 2.1, 70920.0]) +# Reaction 53 +reaction( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) -# Reaction 54 -reaction('C2H + H2 => C2H2 + H', [1.100000e+13, 0.0, 12000.0]) +# Reaction 54 +falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", + kf = [1.09000E+12, 0.48, -260], + kf0 = [2.47000E+24, -2.57, 425], + falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 55 -reaction('C2H2 + H => C2H + H2', [5.270000e+13, 0.0, 119950.0]) +# Reaction 55 +reaction( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 0]) -# Reaction 56 -reaction('C2H + O2 => C2HO + O', [5.000000e+13, 0.0, 6300.0]) +# Reaction 56 +falloff_reaction( "H + CH2O (+ M) <=> CH2OH (+ M)", + kf = [5.40000E+11, 0.454, 3600], + kf0 = [1.27000E+32, -4.82, 6530], + falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 57 -reaction('C2HO + H => CH2 + CO', [3.000000e+13, 0.0, 0.0]) +# Reaction 57 +falloff_reaction( "H + CH2O (+ M) <=> CH3O (+ M)", + kf = [5.40000E+11, 0.454, 2600], + kf0 = [2.20000E+30, -4.8, 5560], + falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 58 -reaction('CH2 + CO => C2HO + H', [2.361000e+12, 0.0, -29390.0]) +# Reaction 58 +reaction( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) -# Reaction 59 -reaction('C2HO + O => CO + CO + H', [1.000000e+14, 0.0, 0.0]) +# Reaction 59 +falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", + kf = [1.05500E+12, 0.5, 86], + kf0 = [4.36000E+31, -4.65, 5080], + falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 60 +reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 61 +reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) + +# Reaction 62 +reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) + +# Reaction 63 +falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", + kf = [2.43000E+12, 0.515, 50], + kf0 = [4.66000E+41, -7.44, 14080], + falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 64 +reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) + +# Reaction 65 +reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 66 +reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) + +# Reaction 67 +reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) + +# Reaction 68 +reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) + +# Reaction 69 +reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) + +# Reaction 70 +falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", + kf = [1.00000E+17, -1, 0], + kf0 = [3.75000E+33, -4.8, 1900], + falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 71 +falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", + kf = [5.60000E+12, 0, 2400], + kf0 = [3.80000E+40, -7.27, 7220], + falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 72 +falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", + kf = [6.08000E+12, 0.27, 280], + kf0 = [1.40000E+30, -3.86, 3320], + falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 73 +reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) + +# Reaction 74 +falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", + kf = [5.40000E+11, 0.454, 1820], + kf0 = [6.00000E+41, -7.62, 6970], + falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 75 +reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) + +# Reaction 76 +falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", + kf = [5.21000E+17, -0.99, 1580], + kf0 = [1.99000E+41, -7.08, 6685], + falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 60 -reaction('C2H2 + O => CH2 + CO', [4.100000e+08, 1.5, 7100.0]) +# Reaction 77 +reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) -# Reaction 61 -reaction('C2H2 + O => C2HO + H', [4.300000e+14, 0.0, 50700.0]) +# Reaction 78 +reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) -# Reaction 62 -reaction('C2H2 + OH => C2H + H2O', [1.000000e+13, 0.0, 29300.0]) +# Reaction 79 +reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) -# Reaction 63 -reaction('C2H + H2O => C2H2 + OH', [9.000000e+12, 0.0, -15980.0]) +# Reaction 80 +reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) -# Reaction 64 -reaction('C2H2 + CH => C3H3', [2.100000e+14, 0.0, -0.5]) +# Reaction 81 +reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) -# Reaction 65 -reaction('C2H3 + H => C2H2 + H2', [3.000000e+13, 0.0, 0.0]) +# Reaction 82 +reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 0]) -# Reaction 66 -reaction('C2H3 + O2 => C2H2 + HO2', [5.400000e+11, 0.0, 0.0]) +# Reaction 83 +falloff_reaction( "H2 + CO (+ M) <=> CH2O (+ M)", + kf = [4.30000E+07, 1.5, 79600], + kf0 = [5.07000E+27, -3.42, 84350], + falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 67 -falloff_reaction('C2H3 (+ M) => C2H2 + H (+ M)', - kf=[2.000000e+14, 0.0, 166290.0], - kf0=[1.187000e+42, -7.5, 190400.0], - falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) +# Reaction 84 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) -# Reaction 68 -falloff_reaction('C2H2 + H (+ M) => C2H3 (+ M)', - kf=[1.053000e+14, 0.0, 3390.0], - kf0=[6.249555e+41, -7.5, 27500.0], - falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) +# Reaction 85 +falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", + kf = [7.40000E+13, -0.37, 0], + kf0 = [2.30000E+18, -0.9, -1700], + falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 69 -reaction('C2H4 + H => C2H3 + H2', [1.500000e+14, 0.0, 42700.0]) +# Reaction 86 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) -# Reaction 70 -reaction('C2H3 + H2 => C2H4 + H', [9.600000e+12, 0.0, 32640.0]) +# Reaction 87 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') -# Reaction 71 -reaction('C2H4 + O => CH3 + CO + H', [1.600000e+09, 1.2, 3100.0]) +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') -# Reaction 72 -reaction('C2H4 + OH => C2H3 + H2O', [3.000000e+13, 0.0, 12600.0]) +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') -# Reaction 73 -reaction('C2H3 + H2O => C2H4 + OH', [8.283000e+12, 0.0, 65200.0]) +# Reaction 90 +reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) -# Reaction 74 -three_body_reaction('C2H4 + M => C2H2 + H2 + M', [2.500000e+17, 0.0, 319800.0], - efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') +# Reaction 91 +reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) -# Reaction 75 -reaction('C2H5 + H => CH3 + CH3', [3.000000e+13, 0.0, 0.0]) +# Reaction 92 +reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) -# Reaction 76 -reaction('CH3 + CH3 => C2H5 + H', [3.547000e+12, 0.0, 49680.0]) +# Reaction 93 +reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) -# Reaction 77 -reaction('C2H5 + O2 => C2H4 + HO2', [2.000000e+12, 0.0, 20900.0]) +# Reaction 94 +reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) -# Reaction 78 -falloff_reaction('C2H5 (+ M) => C2H4 + H (+ M)', - kf=[1.300000e+13, 0.0, 167000.0], - kf0=[1.000000e+16, 0.0, 126000.0], - falloff=Troe(A=0.5, T3=422.8, T1=422.8)) +# Reaction 95 +falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)", + kf = [2.79000E+18, -1.43, 1330], + kf0 = [4.00000E+36, -5.92, 3140], + falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") -# Reaction 79 -falloff_reaction('C2H4 + H (+ M) => C2H5 (+ M)', - kf=[2.073000e+13, 0.0, 13610.0], - kf0=[1.594615e+15, 0.0, -27390.0], - falloff=Troe(A=0.5, T3=422.8, T1=422.8)) +# Reaction 96 +reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) -# Reaction 80 -reaction('C2H6 + H => C2H5 + H2', [5.400000e+02, 3.5, 21800.0]) +# Reaction 97 +reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) -# Reaction 81 -reaction('C2H6 + O => C2H5 + OH', [3.000000e+07, 2.0, 21400.0]) +# Reaction 98 +reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) -# Reaction 82 -reaction('C2H6 + OH => C2H5 + H2O', [6.300000e+06, 2.0, 2700.0]) +# Reaction 99 +reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) -# Reaction 83 -reaction('C3H3 + O2 => C2HO + CH2O', [6.000000e+12, 0.0, 0.0]) +# Reaction 100 +reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) -# Reaction 84 -reaction('C3H3 + O => C2H3 + CO', [3.800000e+13, 0.0, 0.0]) +# Reaction 101 +reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) -# Reaction 85 -reaction('C3H4 => C3H3 + H', [5.000000e+14, 0.0, 370000.0]) +# Reaction 102 +reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) -# Reaction 86 -reaction('C3H3 + H => C3H4', [1.700000e+13, 0.0, 19880.0]) +# Reaction 103 +reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) -# Reaction 87 -reaction('C3H4 + O => C2H2 + CH2O', [1.000000e+12, 0.0, 0.0]) +# Reaction 104 +reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) -# Reaction 88 -reaction('C3H4 + O => C2H3 + HCO', [1.000000e+12, 0.0, 0.0]) +# Reaction 105 +reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) -# Reaction 89 -reaction('C3H4 + OH => C2H3 + CH2O', [1.000000e+12, 0.0, 0.0]) +# Reaction 106 +reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) -# Reaction 90 -reaction('C3H4 + OH => C2H4 + HCO', [1.000000e+12, 0.0, 0.0]) +# Reaction 107 +reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) -# Reaction 91 -reaction('C3H5 => C3H4 + H', [3.980000e+13, 0.0, 293100.0]) +# Reaction 108 +reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) -# Reaction 92 -reaction('C3H4 + H => C3H5', [1.267000e+13, 0.0, 32480.0]) +# Reaction 109 +reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) -# Reaction 93 -reaction('C3H5 + H => C3H4 + H2', [1.000000e+13, 0.0, 0.0]) +# Reaction 110 +reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) -# Reaction 94 -reaction('C3H6 => C2H3 + CH3', [3.150000e+15, 0.0, 359300.0]) +# Reaction 111 +reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) -# Reaction 95 -reaction('C2H3 + CH3 => C3H6', [2.511000e+12, 0.0, -34690.0]) +# Reaction 112 +reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) -# Reaction 96 -reaction('C3H6 + H => C3H5 + H2', [5.000000e+12, 0.0, 6300.0]) +# Reaction 113 +reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) -# Reaction 97 -reaction('N*C3H7 => C2H4 + CH3', [9.600000e+13, 0.0, 129800.0]) +# Reaction 114 +reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) -# Reaction 98 -reaction('N*C3H7 => C3H6 + H', [1.250000e+14, 0.0, 154900.0]) +# Reaction 115 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') -# Reaction 99 -reaction('C3H6 + H => N*C3H7', [4.609000e+14, 0.0, 21490.0]) +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') -# Reaction 100 -reaction('I*C3H7 => C2H4 + CH3', [6.300000e+13, 0.0, 154500.0]) +# Reaction 117 +reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) -# Reaction 101 -reaction('I*C3H7 + O2 => C3H6 + HO2', [1.000000e+12, 0.0, 20900.0]) +# Reaction 118 +reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) -# Reaction 102 -reaction('C3H8 + H => N*C3H7 + H2', [1.300000e+14, 0.0, 40600.0]) +# Reaction 119 +reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) -# Reaction 103 -reaction('C3H8 + H => I*C3H7 + H2', [1.000000e+14, 0.0, 34900.0]) +# Reaction 120 +reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) -# Reaction 104 -reaction('C3H8 + O => N*C3H7 + OH', [3.000000e+13, 0.0, 24100.0]) +# Reaction 121 +reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) -# Reaction 105 -reaction('C3H8 + O => I*C3H7 + OH', [2.600000e+13, 0.0, 18700.0]) +# Reaction 122 +reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) -# Reaction 106 -reaction('C3H8 + OH => N*C3H7 + H2O', [3.700000e+12, 0.0, 6900.0]) +# Reaction 123 +reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) -# Reaction 107 -reaction('C3H8 + OH => I*C3H7 + H2O', [2.800000e+12, 0.0, 3600.0]) +# Reaction 124 +reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 125 +reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) + +# Reaction 126 +reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) + +# Reaction 127 +reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) + +# Reaction 128 +reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) + +# Reaction 129 +reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) + +# Reaction 130 +reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 0, 0]) + +# Reaction 131 +falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", + kf = [5.00000E+13, 0, 0], + kf0 = [2.69000E+28, -3.74, 1936], + falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 132 +reaction( "CH + CO2 <=> HCO + CO", [1.90000E+14, 0, 15792]) + +# Reaction 133 +reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) + +# Reaction 134 +reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 135 +reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) + +# Reaction 136 +reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) + +# Reaction 137 +reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) + +# Reaction 138 +reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) + +# Reaction 139 +reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) + +# Reaction 140 +falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", + kf = [8.10000E+11, 0.5, 4510], + kf0 = [2.69000E+33, -5.11, 7095], + falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 141 +reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+13, 0, 0]) + +# Reaction 142 +reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) + +# Reaction 143 +reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) + +# Reaction 144 +reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 0]) + +# Reaction 145 +reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+13, 0, 0]) + +# Reaction 146 +reaction( "CH2(S) + H2 <=> CH3 + H", [7.00000E+13, 0, 0]) + +# Reaction 147 +falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)", + kf = [4.82000E+17, -1.16, 1145], + kf0 = [1.88000E+38, -6.36, 5040], + falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 148 +reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+13, 0, 0]) + +# Reaction 149 +reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) + +# Reaction 150 +reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) + +# Reaction 151 +reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) + +# Reaction 152 +reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 0, 0]) + +# Reaction 153 +reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+13, 0, 0]) + +# Reaction 154 +reaction( "CH2(S) + C2H6 <=> CH3 + C2H5", [4.00000E+13, 0, -550]) + +# Reaction 155 +reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) + +# Reaction 156 +reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) + +# Reaction 157 +reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) + +# Reaction 158 +falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", + kf = [6.77000E+16, -1.18, 654], + kf0 = [3.40000E+41, -7.03, 2762], + falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 159 +reaction( "2 CH3 <=> H + C2H5", [6.84000E+12, 0.1, 10600]) + +# Reaction 160 +reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) + +# Reaction 161 +reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) + +# Reaction 162 +reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) + +# Reaction 163 +reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) + +# Reaction 164 +reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) + +# Reaction 165 +reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) + +# Reaction 166 +reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) + +# Reaction 167 +three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+17, -1, 17000], + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ") + +# Reaction 168 +reaction( "HCO + O2 <=> HO2 + CO", [1.34500E+13, 0, 400]) + +# Reaction 169 +reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) + +# Reaction 170 +reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) + +# Reaction 171 +reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) + +# Reaction 172 +reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) + +# Reaction 173 +reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) + +# Reaction 174 +falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", + kf = [8.00000E+12, 0.44, 86770], + kf0 = [1.58000E+51, -9.3, 97800], + falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 175 +reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+11, 0, 3875]) + +# Reaction 176 +reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) + +# Reaction 177 +reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) + +# Reaction 178 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 179 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 180 +reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) + +# Reaction 181 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 182 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 183 +reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) + +# Reaction 184 +reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) + +# Reaction 185 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 186 +reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+12, 0, -480]) + +# Reaction 187 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 188 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) + +# Reaction 189 +reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) + +# Reaction 190 +reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) + +# Reaction 191 +reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) + +# Reaction 192 +reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) + +# Reaction 193 +reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) + +# Reaction 194 +reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) + +# Reaction 195 +reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) + +# Reaction 196 +reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) + +# Reaction 197 +reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) + +# Reaction 198 +reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) + +# Reaction 199 +reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) + +# Reaction 200 +reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) + +# Reaction 201 +reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) + +# Reaction 202 +reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) + +# Reaction 203 +reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) + +# Reaction 204 +reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) + +# Reaction 205 +three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 206 +reaction( "NNH + O2 <=> HO2 + N2", [5.00000E+12, 0, 0]) + +# Reaction 207 +reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) + +# Reaction 208 +reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) + +# Reaction 209 +reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) + +# Reaction 210 +reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) + +# Reaction 211 +reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 0, 0]) + +# Reaction 212 +three_body_reaction( "H + NO + M <=> HNO + M", [4.48000E+19, -1.32, 740], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 213 +reaction( "HNO + O <=> NO + OH", [2.50000E+13, 0, 0]) + +# Reaction 214 +reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) + +# Reaction 215 +reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) + +# Reaction 216 +reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) + +# Reaction 217 +reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) + +# Reaction 218 +reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) + +# Reaction 219 +reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) + +# Reaction 220 +reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) + +# Reaction 221 +reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) + +# Reaction 222 +reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) + +# Reaction 223 +reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) + +# Reaction 224 +reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) + +# Reaction 225 +reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) + +# Reaction 226 +reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) + +# Reaction 227 +three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 228 +reaction( "NCO + NO <=> N2O + CO", [1.90000E+17, -1.52, 740]) + +# Reaction 229 +reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) + +# Reaction 230 +three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 231 +reaction( "HCN + O <=> NCO + H", [2.03000E+04, 2.64, 4980]) + +# Reaction 232 +reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) + +# Reaction 233 +reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) + +# Reaction 234 +reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) + +# Reaction 235 +reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) + +# Reaction 236 +reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) + +# Reaction 237 +falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", + kf = [3.30000E+13, 0, 0], + kf0 = [1.40000E+26, -3.4, 1900], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 238 +reaction( "H2CN + N <=> N2 + CH2", [6.00000E+13, 0, 400]) + +# Reaction 239 +reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) + +# Reaction 240 +reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) + +# Reaction 241 +falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", + kf = [3.10000E+12, 0.15, 0], + kf0 = [1.30000E+25, -3.16, 740], + falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), + efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 242 +reaction( "CH2 + N2 <=> HCN + NH", [1.00000E+13, 0, 74000]) + +# Reaction 243 +reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) + +# Reaction 244 +reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) + +# Reaction 245 +reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) + +# Reaction 246 +reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) + +# Reaction 247 +reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) + +# Reaction 248 +reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) + +# Reaction 249 +reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 250 +reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 251 +reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 252 +reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 253 +reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 254 +reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 255 +reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) + +# Reaction 256 +reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) + +# Reaction 257 +reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) + +# Reaction 258 +reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) + +# Reaction 259 +reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 260 +reaction( "HCNN + OH <=> H + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 261 +reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) + +# Reaction 262 +reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) + +# Reaction 263 +reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) + +# Reaction 264 +reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) + +# Reaction 265 +reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) + +# Reaction 266 +reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) + +# Reaction 267 +reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) + +# Reaction 268 +reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) + +# Reaction 269 +three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 270 +reaction( "HCNO + H <=> H + HNCO", [2.10000E+15, -0.69, 2850]) + +# Reaction 271 +reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) + +# Reaction 272 +reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) + +# Reaction 273 +reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) + +# Reaction 274 +reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) + +# Reaction 275 +reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) + +# Reaction 276 +reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) + +# Reaction 277 +reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) + +# Reaction 278 +reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) + +# Reaction 279 +reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) + +# Reaction 280 +reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) + +# Reaction 281 +reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) + +# Reaction 282 +reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) + +# Reaction 283 +reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) + +# Reaction 284 +reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) + +# Reaction 285 +reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) + +# Reaction 286 +reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) + +# Reaction 287 +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') + +# Reaction 288 +reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) + +# Reaction 289 +falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", + kf = [1.97000E+12, 0.43, -370], + kf0 = [4.82000E+25, -2.8, 590], + falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 290 +reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) + +# Reaction 291 +reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) + +# Reaction 292 +reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) + +# Reaction 293 +reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) + +# Reaction 294 +reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) + +# Reaction 295 +reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) + +# Reaction 296 +reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) + +# Reaction 297 +reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) + +# Reaction 298 +reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) + +# Reaction 299 +reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) + +# Reaction 300 +reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) + +# Reaction 301 +reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) + +# Reaction 302 +reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) + +# Reaction 303 +reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) + +# Reaction 304 +falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", + kf = [4.86500E+11, 0.422, -1755], + kf0 = [1.01200E+42, -7.63, 3854], + falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 305 +reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) + +# Reaction 306 +reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) + +# Reaction 307 +reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) + +# Reaction 308 +reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) + +# Reaction 309 +reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) + +# Reaction 310 +reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) + +# Reaction 311 +reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) + +# Reaction 312 +falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", + kf = [9.43000E+12, 0, 0], + kf0 = [2.71000E+74, -16.82, 13065], + falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 313 +reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) + +# Reaction 314 +reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) + +# Reaction 315 +reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) + +# Reaction 316 +reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) + +# Reaction 317 +reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) + +# Reaction 318 +falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", + kf = [2.55000E+06, 1.6, 5700], + kf0 = [3.00000E+63, -14.6, 18170], + falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 319 +reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) + +# Reaction 320 +falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", + kf = [3.61300E+13, 0, 0], + kf0 = [4.42000E+61, -13.545, 11357], + falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 321 +reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) + +# Reaction 322 +reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) + +# Reaction 323 +reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) + +# Reaction 324 +reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) + +# Reaction 325 +reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/constant/thermophysicalProperties b/constant/thermophysicalProperties index 717e162..6cd7a77 100644 --- a/constant/thermophysicalProperties +++ b/constant/thermophysicalProperties @@ -30,8 +30,8 @@ inertSpecie N2; chemistryReader foamChemistryReader; -foamChemistryFile "$FOAM_CASE/constant/methane-1step/reactions"; +foamChemistryFile "$FOAM_CASE/constant/GRI30/grimech30.foam"; -foamChemistryThermoFile "$FOAM_CASE/constant/methane-1step/thermo.compressibleGas"; +foamChemistryThermoFile "$FOAM_CASE/constant/GRI30/thermo30.foam"; // ************************************************************************* // diff --git a/job.mpi b/job.mpi index 506afd3..f0f9c4e 100644 --- a/job.mpi +++ b/job.mpi @@ -1,6 +1,6 @@ #!/bin/bash -#SBATCH -J 050ch4-1step # Job name +#SBATCH -J 050ch4-gri # Job name #SBATCH -o job.%j.out # Name of stdout output file (%j expands to jobId) #SBATCH -n 100 # Total number of mpi tasks requested #SBATCH --ntasks-per-node=10 diff --git a/solution.1step/CH4 b/solution.1step/CH4 new file mode 100644 index 0000000..df9cf54 --- /dev/null +++ b/solution.1step/CH4 @@ -0,0 +1,40879 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1"; + object CH4; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField nonuniform List +40000 +( +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.140459 +0.140458 +0.140456 +0.140451 +0.140439 +0.140405 +0.140311 +0.140015 +0.138987 +0.134942 +0.117017 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 +0.14046 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Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0.0038885"; + object H; +} + +dimensions [ 0 0 0 0 0 0 0 ]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0; + } + nzUpp + { + type fixedValue; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } +} + + +// ************************************************************************* // diff --git a/solution.1step/dQ b/solution.1step/dQ new file mode 100644 index 0000000..e39fe42 --- /dev/null +++ b/solution.1step/dQ @@ -0,0 +1,40064 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1"; + object dQ; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [1 2 -3 0 0 0 0]; + +internalField nonuniform List +40000 +( +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 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b/solution.1step/p @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1"; + object p; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [1 -1 -2 0 0 0 0]; + +internalField uniform 101325; + +boundaryField +{ + nzLow + { + type zeroGradient; + } + nzUpp + { + type zeroGradient; + } + coLow + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } + coUpp + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } + outlet + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } + front + { + type wedge; + } + back + { + type wedge; + } +} + + +// ************************************************************************* // diff --git a/solution.1step/phi b/solution.1step/phi new file mode 100644 index 0000000..4b1aa6a --- /dev/null +++ b/solution.1step/phi @@ -0,0 +1,160494 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class surfaceScalarField; + location "1"; + object phi; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [1 0 -1 0 0 0 0]; + +internalField nonuniform List +79500 +( +1.70143e-14 +1.79591e-11 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-0,0 +1,60 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1"; + object qc; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [-1 0 1 0 0 1 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type calculated; + value uniform 0; + } + nzUpp + { + type calculated; + value uniform 0; + } + coLow + { + type calculated; + value uniform 0; + } + coUpp + { + type calculated; + value uniform 0; + } + outlet + { + type calculated; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } +} + + +// ************************************************************************* // diff --git a/system/controlDict b/system/controlDict index 0c538ce..25de4a4 100644 --- a/system/controlDict +++ b/system/controlDict @@ -23,13 +23,13 @@ startTime 0; stopAt endTime; // noWriteNow; // nextWrite; // writeNow; // -endTime 1.0; +endTime 0.3; deltaT 1.0e-6; writeControl adjustableRunTime; // clockTime; // timeStep; // -writeInterval 0.1; // 0.000078; //3600; // 400; // 10000; // +writeInterval 0.05; // 0.000078; //3600; // 400; // 10000; // purgeWrite 0; diff --git a/system/fvOptions b/system/fvOptions index a917133..833086c 100644 --- a/system/fvOptions +++ b/system/fvOptions @@ -18,7 +18,7 @@ FoamFile source1 { type fixedTemperatureConstraint; - active true; + active false; timeStart 0.0; duration 0.1; selectionMode cellSet;