diff --git a/Cantera/python/Cantera/ctml_writer.py b/Cantera/python/Cantera/ctml_writer.py index e69876b00..563ae9d25 100644 --- a/Cantera/python/Cantera/ctml_writer.py +++ b/Cantera/python/Cantera/ctml_writer.py @@ -25,7 +25,9 @@ THERMO = 40 # dictionary maps error conditions -> action _handle_error = {} - +_handle_error['undeclared_element'] = 'error' +_handle_error['undeclared_species'] = 'error' +_handle_error['negative_A'] = 'error' # default units _ulen = 'm' @@ -39,6 +41,7 @@ _pref = 1.0e5 # 1 bar _name = 'noname' +# these lists store top-level entries _species = [] _speciesnames = [] _phases = [] diff --git a/Cantera/src/ct2ctml.cpp b/Cantera/src/ct2ctml.cpp index e9a5682d5..05083e5f5 100644 --- a/Cantera/src/ct2ctml.cpp +++ b/Cantera/src/ct2ctml.cpp @@ -89,7 +89,7 @@ namespace ctml { catch (...) { ierr = -10; } - char line[90]; + //char line[90]; //if (ierr != 0) { try { char ch; diff --git a/data/inputs/air.cti b/data/inputs/air.cti new file mode 100644 index 000000000..a79b2bfce --- /dev/null +++ b/data/inputs/air.cti @@ -0,0 +1,209 @@ +# +# Generated from file air.inp +# by ck2ct on Fri Aug 8 20:22:22 2003 +# + +# Transport data from file ../transport/gri30_tran.dat. + + +#------------------------------------------------------------------------------- +# +# The default units. These will be used for dimensional quantities +# with unspecified units. +#------------------------------------------------------------------------------- +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + + + +#------------------------------------------------------------------------------- +# +# The phase definition. This specifies an ideal gas mixture that +# includes all species and reactions defined in this file. +# +#------------------------------------------------------------------------------- +ideal_gas(name = "air", + elements = " O N Ar ", + species = """ O O2 N NO NO2 N2O N2 AR """, + reactions = "all" ) + + + +#------------------------------------------------------------------------------- +# +# Species data +# +#------------------------------------------------------------------------------- + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + + + +#------------------------------------------------------------------------------- +# +# Reaction data +# +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 ") + +# Reaction 2 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 3 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 4 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 5 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 6 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 ") + +# Reaction 7 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 ") + +# Reaction 8 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) diff --git a/data/inputs/air.xml b/data/inputs/air.xml index 1f75c91c1..a0ac54f6a 100644 --- a/data/inputs/air.xml +++ b/data/inputs/air.xml @@ -215,8 +215,8 @@ - - + + 2 O + M [=] O2 + M @@ -230,8 +230,8 @@ O2:1 - - + + N + NO [=] N2 + O @@ -244,8 +244,8 @@ N2:1 O:1 - - + + N + O2 [=] NO + O @@ -258,8 +258,8 @@ O:1 NO:1 - - + + N2O + O [=] N2 + O2 @@ -272,8 +272,8 @@ N2:1 O2:1 - - + + N2O + O [=] 2 NO @@ -286,8 +286,8 @@ NO:2 - - + + N2O (+ M) [=] N2 + O (+ M) @@ -307,8 +307,8 @@ N2:1 O:1 - - + + NO + O + M [=] NO2 + M @@ -322,8 +322,8 @@ NO2:1 - - + + NO2 + O [=] NO + O2 diff --git a/data/inputs/gri30.cti b/data/inputs/gri30.cti new file mode 100644 index 000000000..296121a61 --- /dev/null +++ b/data/inputs/gri30.cti @@ -0,0 +1,2051 @@ +# +# Generated from file gri30.inp +# by ck2ct on Fri Aug 8 20:22:21 2003 +# + +# Transport data from file ../transport/gri30_tran.dat. + + +#------------------------------------------------------------------------------- +# +# The default units. These will be used for dimensional quantities +# with unspecified units. +#------------------------------------------------------------------------------- +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + + + +#------------------------------------------------------------------------------- +# +# The phase definition. This specifies an ideal gas mixture that +# includes all species and reactions defined in this file. +# +#------------------------------------------------------------------------------- +ideal_gas(name = "gri30", + 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" ) + + + +#------------------------------------------------------------------------------- +# +# Species data +# +#------------------------------------------------------------------------------- + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + +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) + ) + + + +#------------------------------------------------------------------------------- +# +# Reaction data +# +#------------------------------------------------------------------------------- + +# 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 +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( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) + +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) + +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) + +# Reaction 6 +reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) + +# Reaction 7 +reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) + +# Reaction 8 +reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) + +# Reaction 9 +reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) + +# Reaction 10 +reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) + +# Reaction 11 +reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) + +# 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( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) + +# Reaction 14 +reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) + +# Reaction 15 +reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) + +# Reaction 16 +reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 17 +reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 18 +reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) + +# Reaction 19 +reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) + +# Reaction 20 +reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) + +# Reaction 21 +reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) + +# Reaction 22 +reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) + +# Reaction 23 +reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) + +# Reaction 24 +reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) + +# Reaction 25 +reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) + +# Reaction 26 +reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) + +# Reaction 27 +reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) + +# Reaction 28 +reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) + +# Reaction 29 +reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) + +# Reaction 30 +reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) + +# Reaction 31 +reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) + +# Reaction 32 +reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) + +# 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( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) + +# Reaction 35 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) + +# Reaction 36 +reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) + +# Reaction 37 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) + +# Reaction 38 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) + +# 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( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) + +# Reaction 41 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) + +# Reaction 42 +reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 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( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) + +# Reaction 45 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) + +# Reaction 46 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) + +# Reaction 47 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) + +# Reaction 48 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) + +# Reaction 49 +reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 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( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 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( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) + +# 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( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 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 +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( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) + +# 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 77 +reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) + +# Reaction 78 +reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) + +# Reaction 79 +reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) + +# Reaction 80 +reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) + +# Reaction 81 +reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) + +# Reaction 82 +reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 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 84 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) + +# 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 86 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) + +# Reaction 87 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500]) + +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427]) + +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410]) + +# Reaction 90 +reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) + +# Reaction 91 +reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) + +# Reaction 92 +reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 93 +reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) + +# Reaction 94 +reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) + +# 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 96 +reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) + +# Reaction 97 +reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) + +# Reaction 98 +reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) + +# Reaction 99 +reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) + +# Reaction 100 +reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) + +# Reaction 101 +reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) + +# Reaction 102 +reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 103 +reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 104 +reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) + +# Reaction 105 +reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) + +# Reaction 106 +reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) + +# Reaction 107 +reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) + +# Reaction 108 +reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) + +# Reaction 109 +reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) + +# Reaction 110 +reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) + +# Reaction 111 +reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) + +# Reaction 112 +reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) + +# Reaction 113 +reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) + +# Reaction 114 +reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) + +# Reaction 115 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630]) + +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000]) + +# Reaction 117 +reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 118 +reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) + +# Reaction 119 +reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) + +# Reaction 120 +reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) + +# Reaction 121 +reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) + +# Reaction 122 +reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) + +# Reaction 123 +reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 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]) + +# 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/data/inputs/gri30.xml b/data/inputs/gri30.xml index 4465bfd0a..14638b74d 100755 --- a/data/inputs/gri30.xml +++ b/data/inputs/gri30.xml @@ -1346,8 +1346,8 @@ - - + + 2 O + M [=] O2 + M @@ -1361,8 +1361,8 @@ O2:1 - - + + O + H + M [=] OH + M @@ -1376,8 +1376,8 @@ OH:1 - - + + O + H2 [=] H + OH @@ -1390,8 +1390,8 @@ H:1 OH:1 - - + + O + HO2 [=] OH + O2 @@ -1404,8 +1404,8 @@ O2:1 OH:1 - - + + O + H2O2 [=] OH + HO2 @@ -1418,8 +1418,8 @@ HO2:1 OH:1 - - + + O + CH [=] H + CO @@ -1432,8 +1432,8 @@ H:1 CO:1 - - + + O + CH2 [=] H + HCO @@ -1446,8 +1446,8 @@ H:1 HCO:1 - - + + O + CH2(S) [=] H2 + CO @@ -1460,8 +1460,8 @@ H2:1 CO:1 - - + + O + CH2(S) [=] H + HCO @@ -1474,8 +1474,8 @@ H:1 HCO:1 - - + + O + CH3 [=] H + CH2O @@ -1488,8 +1488,8 @@ CH2O:1 H:1 - - + + O + CH4 [=] OH + CH3 @@ -1502,8 +1502,8 @@ CH3:1 OH:1 - - + + O + CO (+ M) [=] CO2 (+ M) @@ -1523,8 +1523,8 @@ CO2:1 - - + + O + HCO [=] OH + CO @@ -1537,8 +1537,8 @@ CO:1 OH:1 - - + + O + HCO [=] H + CO2 @@ -1551,8 +1551,8 @@ H:1 CO2:1 - - + + O + CH2O [=] OH + HCO @@ -1565,8 +1565,8 @@ HCO:1 OH:1 - - + + O + CH2OH [=] OH + CH2O @@ -1579,8 +1579,8 @@ CH2O:1 OH:1 - - + + O + CH3O [=] OH + CH2O @@ -1593,8 +1593,8 @@ CH2O:1 OH:1 - - + + O + CH3OH [=] OH + CH2OH @@ -1607,8 +1607,8 @@ CH2OH:1 OH:1 - - + + O + CH3OH [=] OH + CH3O @@ -1621,8 +1621,8 @@ CH3O:1 OH:1 - - + + O + C2H [=] CH + CO @@ -1635,8 +1635,8 @@ CH:1 CO:1 - - + + O + C2H2 [=] H + HCCO @@ -1649,8 +1649,8 @@ H:1 HCCO:1 - - + + O + C2H2 [=] OH + C2H @@ -1663,8 +1663,8 @@ C2H:1 OH:1 - - + + O + C2H2 [=] CO + CH2 @@ -1677,8 +1677,8 @@ CH2:1 CO:1 - - + + O + C2H3 [=] H + CH2CO @@ -1691,8 +1691,8 @@ H:1 CH2CO:1 - - + + O + C2H4 [=] CH3 + HCO @@ -1705,8 +1705,8 @@ CH3:1 HCO:1 - - + + O + C2H5 [=] CH3 + CH2O @@ -1719,8 +1719,8 @@ CH2O:1 CH3:1 - - + + O + C2H6 [=] OH + C2H5 @@ -1733,8 +1733,8 @@ C2H5:1 OH:1 - - + + O + HCCO [=] H + 2 CO @@ -1747,8 +1747,8 @@ H:1 CO:2 - - + + O + CH2CO [=] OH + HCCO @@ -1761,8 +1761,8 @@ HCCO:1 OH:1 - - + + O + CH2CO [=] CH2 + CO2 @@ -1775,8 +1775,8 @@ CH2:1 CO2:1 - - + + O2 + CO [=] O + CO2 @@ -1789,8 +1789,8 @@ CO2:1 O:1 - - + + O2 + CH2O [=] HO2 + HCO @@ -1803,8 +1803,8 @@ HO2:1 HCO:1 - - + + H + O2 + M [=] HO2 + M @@ -1818,8 +1818,8 @@ HO2:1 - - + + H + 2 O2 [=] HO2 + O2 @@ -1832,8 +1832,8 @@ HO2:1 O2:1 - - + + H + O2 + H2O [=] HO2 + H2O @@ -1846,8 +1846,8 @@ H2O:1 HO2:1 - - + + H + O2 + N2 [=] HO2 + N2 @@ -1860,8 +1860,8 @@ N2:1 HO2:1 - - + + H + O2 + AR [=] HO2 + AR @@ -1874,8 +1874,8 @@ AR:1 HO2:1 - - + + H + O2 [=] O + OH @@ -1888,8 +1888,8 @@ O:1 OH:1 - - + + 2 H + M [=] H2 + M @@ -1903,8 +1903,8 @@ H2:1 - - + + 2 H + H2 [=] 2 H2 @@ -1917,8 +1917,8 @@ H2:2 - - + + 2 H + H2O [=] H2 + H2O @@ -1931,8 +1931,8 @@ H2:1 H2O:1 - - + + 2 H + CO2 [=] H2 + CO2 @@ -1945,8 +1945,8 @@ H2:1 CO2:1 - - + + H + OH + M [=] H2O + M @@ -1960,8 +1960,8 @@ H2O:1 - - + + H + HO2 [=] O + H2O @@ -1974,8 +1974,8 @@ H2O:1 O:1 - - + + H + HO2 [=] O2 + H2 @@ -1988,8 +1988,8 @@ H2:1 O2:1 - - + + H + HO2 [=] 2 OH @@ -2002,8 +2002,8 @@ OH:2 - - + + H + H2O2 [=] HO2 + H2 @@ -2016,8 +2016,8 @@ H2:1 HO2:1 - - + + H + H2O2 [=] OH + H2O @@ -2030,8 +2030,8 @@ H2O:1 OH:1 - - + + H + CH [=] C + H2 @@ -2044,8 +2044,8 @@ H2:1 C:1 - - + + H + CH2 (+ M) [=] CH3 (+ M) @@ -2065,8 +2065,8 @@ CH3:1 - - + + H + CH2(S) [=] CH + H2 @@ -2079,8 +2079,8 @@ H2:1 CH:1 - - + + H + CH3 (+ M) [=] CH4 (+ M) @@ -2100,8 +2100,8 @@ CH4:1 - - + + H + CH4 [=] CH3 + H2 @@ -2114,8 +2114,8 @@ H2:1 CH3:1 - - + + H + HCO (+ M) [=] CH2O (+ M) @@ -2135,8 +2135,8 @@ CH2O:1 - - + + H + HCO [=] H2 + CO @@ -2149,8 +2149,8 @@ H2:1 CO:1 - - + + H + CH2O (+ M) [=] CH2OH (+ M) @@ -2170,8 +2170,8 @@ CH2OH:1 - - + + H + CH2O (+ M) [=] CH3O (+ M) @@ -2191,8 +2191,8 @@ CH3O:1 - - + + H + CH2O [=] HCO + H2 @@ -2205,8 +2205,8 @@ H2:1 HCO:1 - - + + H + CH2OH (+ M) [=] CH3OH (+ M) @@ -2226,8 +2226,8 @@ CH3OH:1 - - + + H + CH2OH [=] H2 + CH2O @@ -2240,8 +2240,8 @@ H2:1 CH2O:1 - - + + H + CH2OH [=] OH + CH3 @@ -2254,8 +2254,8 @@ CH3:1 OH:1 - - + + H + CH2OH [=] CH2(S) + H2O @@ -2268,8 +2268,8 @@ CH2(S):1 H2O:1 - - + + H + CH3O (+ M) [=] CH3OH (+ M) @@ -2289,8 +2289,8 @@ CH3OH:1 - - + + H + CH3O [=] H + CH2OH @@ -2303,8 +2303,8 @@ H:1 CH2OH:1 - - + + H + CH3O [=] H2 + CH2O @@ -2317,8 +2317,8 @@ H2:1 CH2O:1 - - + + H + CH3O [=] OH + CH3 @@ -2331,8 +2331,8 @@ CH3:1 OH:1 - - + + H + CH3O [=] CH2(S) + H2O @@ -2345,8 +2345,8 @@ CH2(S):1 H2O:1 - - + + H + CH3OH [=] CH2OH + H2 @@ -2359,8 +2359,8 @@ H2:1 CH2OH:1 - - + + H + CH3OH [=] CH3O + H2 @@ -2373,8 +2373,8 @@ H2:1 CH3O:1 - - + + H + C2H (+ M) [=] C2H2 (+ M) @@ -2394,8 +2394,8 @@ C2H2:1 - - + + H + C2H2 (+ M) [=] C2H3 (+ M) @@ -2415,8 +2415,8 @@ C2H3:1 - - + + H + C2H3 (+ M) [=] C2H4 (+ M) @@ -2436,8 +2436,8 @@ C2H4:1 - - + + H + C2H3 [=] H2 + C2H2 @@ -2450,8 +2450,8 @@ H2:1 C2H2:1 - - + + H + C2H4 (+ M) [=] C2H5 (+ M) @@ -2471,8 +2471,8 @@ C2H5:1 - - + + H + C2H4 [=] C2H3 + H2 @@ -2485,8 +2485,8 @@ H2:1 C2H3:1 - - + + H + C2H5 (+ M) [=] C2H6 (+ M) @@ -2506,8 +2506,8 @@ C2H6:1 - - + + H + C2H5 [=] H2 + C2H4 @@ -2520,8 +2520,8 @@ H2:1 C2H4:1 - - + + H + C2H6 [=] C2H5 + H2 @@ -2534,8 +2534,8 @@ H2:1 C2H5:1 - - + + H + HCCO [=] CH2(S) + CO @@ -2548,8 +2548,8 @@ CH2(S):1 CO:1 - - + + H + CH2CO [=] HCCO + H2 @@ -2562,8 +2562,8 @@ H2:1 HCCO:1 - - + + H + CH2CO [=] CH3 + CO @@ -2576,8 +2576,8 @@ CH3:1 CO:1 - - + + H + HCCOH [=] H + CH2CO @@ -2590,8 +2590,8 @@ H:1 CH2CO:1 - - + + H2 + CO (+ M) [=] CH2O (+ M) @@ -2611,8 +2611,8 @@ CH2O:1 - - + + OH + H2 [=] H + H2O @@ -2625,8 +2625,8 @@ H:1 H2O:1 - - + + 2 OH (+ M) [=] H2O2 (+ M) @@ -2646,8 +2646,8 @@ H2O2:1 - - + + 2 OH [=] O + H2O @@ -2660,8 +2660,8 @@ H2O:1 O:1 - - + + OH + HO2 [=] O2 + H2O @@ -2674,8 +2674,8 @@ H2O:1 O2:1 - - + + OH + H2O2 [=] HO2 + H2O @@ -2688,8 +2688,8 @@ H2O:1 HO2:1 - - + + OH + H2O2 [=] HO2 + H2O @@ -2702,8 +2702,8 @@ H2O:1 HO2:1 - - + + OH + C [=] H + CO @@ -2716,8 +2716,8 @@ H:1 CO:1 - - + + OH + CH [=] H + HCO @@ -2730,8 +2730,8 @@ H:1 HCO:1 - - + + OH + CH2 [=] H + CH2O @@ -2744,8 +2744,8 @@ CH2O:1 H:1 - - + + OH + CH2 [=] CH + H2O @@ -2758,8 +2758,8 @@ H2O:1 CH:1 - - + + OH + CH2(S) [=] H + CH2O @@ -2772,8 +2772,8 @@ CH2O:1 H:1 - - + + OH + CH3 (+ M) [=] CH3OH (+ M) @@ -2793,8 +2793,8 @@ CH3OH:1 - - + + OH + CH3 [=] CH2 + H2O @@ -2807,8 +2807,8 @@ CH2:1 H2O:1 - - + + OH + CH3 [=] CH2(S) + H2O @@ -2821,8 +2821,8 @@ CH2(S):1 H2O:1 - - + + OH + CH4 [=] CH3 + H2O @@ -2835,8 +2835,8 @@ H2O:1 CH3:1 - - + + OH + CO [=] H + CO2 @@ -2849,8 +2849,8 @@ H:1 CO2:1 - - + + OH + HCO [=] H2O + CO @@ -2863,8 +2863,8 @@ H2O:1 CO:1 - - + + OH + CH2O [=] HCO + H2O @@ -2877,8 +2877,8 @@ H2O:1 HCO:1 - - + + OH + CH2OH [=] H2O + CH2O @@ -2891,8 +2891,8 @@ CH2O:1 H2O:1 - - + + OH + CH3O [=] H2O + CH2O @@ -2905,8 +2905,8 @@ CH2O:1 H2O:1 - - + + OH + CH3OH [=] CH2OH + H2O @@ -2919,8 +2919,8 @@ CH2OH:1 H2O:1 - - + + OH + CH3OH [=] CH3O + H2O @@ -2933,8 +2933,8 @@ H2O:1 CH3O:1 - - + + OH + C2H [=] H + HCCO @@ -2947,8 +2947,8 @@ H:1 HCCO:1 - - + + OH + C2H2 [=] H + CH2CO @@ -2961,8 +2961,8 @@ H:1 CH2CO:1 - - + + OH + C2H2 [=] H + HCCOH @@ -2975,8 +2975,8 @@ H:1 HCCOH:1 - - + + OH + C2H2 [=] C2H + H2O @@ -2989,8 +2989,8 @@ C2H:1 H2O:1 - - + + OH + C2H2 [=] CH3 + CO @@ -3003,8 +3003,8 @@ CH3:1 CO:1 - - + + OH + C2H3 [=] H2O + C2H2 @@ -3017,8 +3017,8 @@ H2O:1 C2H2:1 - - + + OH + C2H4 [=] C2H3 + H2O @@ -3031,8 +3031,8 @@ H2O:1 C2H3:1 - - + + OH + C2H6 [=] C2H5 + H2O @@ -3045,8 +3045,8 @@ C2H5:1 H2O:1 - - + + OH + CH2CO [=] HCCO + H2O @@ -3059,8 +3059,8 @@ H2O:1 HCCO:1 - - + + 2 HO2 [=] O2 + H2O2 @@ -3073,8 +3073,8 @@ O2:1 H2O2:1 - - + + 2 HO2 [=] O2 + H2O2 @@ -3087,8 +3087,8 @@ O2:1 H2O2:1 - - + + HO2 + CH2 [=] OH + CH2O @@ -3101,8 +3101,8 @@ CH2O:1 OH:1 - - + + HO2 + CH3 [=] O2 + CH4 @@ -3115,8 +3115,8 @@ CH4:1 O2:1 - - + + HO2 + CH3 [=] OH + CH3O @@ -3129,8 +3129,8 @@ CH3O:1 OH:1 - - + + HO2 + CO [=] OH + CO2 @@ -3143,8 +3143,8 @@ CO2:1 OH:1 - - + + HO2 + CH2O [=] HCO + H2O2 @@ -3157,8 +3157,8 @@ HCO:1 H2O2:1 - - + + C + O2 [=] O + CO @@ -3171,8 +3171,8 @@ CO:1 O:1 - - + + C + CH2 [=] H + C2H @@ -3185,8 +3185,8 @@ H:1 C2H:1 - - + + C + CH3 [=] H + C2H2 @@ -3199,8 +3199,8 @@ H:1 C2H2:1 - - + + CH + O2 [=] O + HCO @@ -3213,8 +3213,8 @@ HCO:1 O:1 - - + + CH + H2 [=] H + CH2 @@ -3227,8 +3227,8 @@ H:1 CH2:1 - - + + CH + H2O [=] H + CH2O @@ -3241,8 +3241,8 @@ CH2O:1 H:1 - - + + CH + CH2 [=] H + C2H2 @@ -3255,8 +3255,8 @@ H:1 C2H2:1 - - + + CH + CH3 [=] H + C2H3 @@ -3269,8 +3269,8 @@ H:1 C2H3:1 - - + + CH + CH4 [=] H + C2H4 @@ -3283,8 +3283,8 @@ H:1 C2H4:1 - - + + CH + CO (+ M) [=] HCCO (+ M) @@ -3304,8 +3304,8 @@ HCCO:1 - - + + CH + CO2 [=] HCO + CO @@ -3318,8 +3318,8 @@ CO:1 HCO:1 - - + + CH + CH2O [=] H + CH2CO @@ -3332,8 +3332,8 @@ H:1 CH2CO:1 - - + + CH + HCCO [=] CO + C2H2 @@ -3346,8 +3346,8 @@ CO:1 C2H2:1 - - + + CH2 + O2 =] OH + H + CO @@ -3360,8 +3360,8 @@ H:1 CO:1 OH:1 - - + + CH2 + H2 [=] H + CH3 @@ -3374,8 +3374,8 @@ H:1 CH3:1 - - + + 2 CH2 [=] H2 + C2H2 @@ -3388,8 +3388,8 @@ H2:1 C2H2:1 - - + + CH2 + CH3 [=] H + C2H4 @@ -3402,8 +3402,8 @@ H:1 C2H4:1 - - + + CH2 + CH4 [=] 2 CH3 @@ -3416,8 +3416,8 @@ CH3:2 - - + + CH2 + CO (+ M) [=] CH2CO (+ M) @@ -3437,8 +3437,8 @@ CH2CO:1 - - + + CH2 + HCCO [=] C2H3 + CO @@ -3451,8 +3451,8 @@ CO:1 C2H3:1 - - + + CH2(S) + N2 [=] CH2 + N2 @@ -3465,8 +3465,8 @@ CH2:1 N2:1 - - + + CH2(S) + AR [=] CH2 + AR @@ -3479,8 +3479,8 @@ CH2:1 AR:1 - - + + CH2(S) + O2 [=] H + OH + CO @@ -3493,8 +3493,8 @@ H:1 CO:1 OH:1 - - + + CH2(S) + O2 [=] CO + H2O @@ -3507,8 +3507,8 @@ H2O:1 CO:1 - - + + CH2(S) + H2 [=] CH3 + H @@ -3521,8 +3521,8 @@ H:1 CH3:1 - - + + CH2(S) + H2O (+ M) [=] CH3OH (+ M) @@ -3542,8 +3542,8 @@ CH3OH:1 - - + + CH2(S) + H2O [=] CH2 + H2O @@ -3556,8 +3556,8 @@ CH2:1 H2O:1 - - + + CH2(S) + CH3 [=] H + C2H4 @@ -3570,8 +3570,8 @@ H:1 C2H4:1 - - + + CH2(S) + CH4 [=] 2 CH3 @@ -3584,8 +3584,8 @@ CH3:2 - - + + CH2(S) + CO [=] CH2 + CO @@ -3598,8 +3598,8 @@ CH2:1 CO:1 - - + + CH2(S) + CO2 [=] CH2 + CO2 @@ -3612,8 +3612,8 @@ CH2:1 CO2:1 - - + + CH2(S) + CO2 [=] CO + CH2O @@ -3626,8 +3626,8 @@ CH2O:1 CO:1 - - + + CH2(S) + C2H6 [=] CH3 + C2H5 @@ -3640,8 +3640,8 @@ C2H5:1 CH3:1 - - + + CH3 + O2 [=] O + CH3O @@ -3654,8 +3654,8 @@ CH3O:1 O:1 - - + + CH3 + O2 [=] OH + CH2O @@ -3668,8 +3668,8 @@ CH2O:1 OH:1 - - + + CH3 + H2O2 [=] HO2 + CH4 @@ -3682,8 +3682,8 @@ CH4:1 HO2:1 - - + + 2 CH3 (+ M) [=] C2H6 (+ M) @@ -3703,8 +3703,8 @@ C2H6:1 - - + + 2 CH3 [=] H + C2H5 @@ -3717,8 +3717,8 @@ H:1 C2H5:1 - - + + CH3 + HCO [=] CH4 + CO @@ -3731,8 +3731,8 @@ CO:1 CH4:1 - - + + CH3 + CH2O [=] HCO + CH4 @@ -3745,8 +3745,8 @@ CH4:1 HCO:1 - - + + CH3 + CH3OH [=] CH2OH + CH4 @@ -3759,8 +3759,8 @@ CH2OH:1 CH4:1 - - + + CH3 + CH3OH [=] CH3O + CH4 @@ -3773,8 +3773,8 @@ CH3O:1 CH4:1 - - + + CH3 + C2H4 [=] C2H3 + CH4 @@ -3787,8 +3787,8 @@ CH4:1 C2H3:1 - - + + CH3 + C2H6 [=] C2H5 + CH4 @@ -3801,8 +3801,8 @@ C2H5:1 CH4:1 - - + + HCO + H2O [=] H + CO + H2O @@ -3815,8 +3815,8 @@ H:1 H2O:1 CO:1 - - + + HCO + M [=] H + CO + M @@ -3830,8 +3830,8 @@ H:1 CO:1 - - + + HCO + O2 [=] HO2 + CO @@ -3844,8 +3844,8 @@ CO:1 HO2:1 - - + + CH2OH + O2 [=] HO2 + CH2O @@ -3858,8 +3858,8 @@ CH2O:1 HO2:1 - - + + CH3O + O2 [=] HO2 + CH2O @@ -3872,8 +3872,8 @@ CH2O:1 HO2:1 - - + + C2H + O2 [=] HCO + CO @@ -3886,8 +3886,8 @@ CO:1 HCO:1 - - + + C2H + H2 [=] H + C2H2 @@ -3900,8 +3900,8 @@ H:1 C2H2:1 - - + + C2H3 + O2 [=] HCO + CH2O @@ -3914,8 +3914,8 @@ CH2O:1 HCO:1 - - + + C2H4 (+ M) [=] H2 + C2H2 (+ M) @@ -3935,8 +3935,8 @@ H2:1 C2H2:1 - - + + C2H5 + O2 [=] HO2 + C2H4 @@ -3949,8 +3949,8 @@ C2H4:1 HO2:1 - - + + HCCO + O2 [=] OH + 2 CO @@ -3963,8 +3963,8 @@ CO:2 OH:1 - - + + 2 HCCO [=] 2 CO + C2H2 @@ -3977,8 +3977,8 @@ CO:2 C2H2:1 - - + + N + NO [=] N2 + O @@ -3991,8 +3991,8 @@ N2:1 O:1 - - + + N + O2 [=] NO + O @@ -4005,8 +4005,8 @@ O:1 NO:1 - - + + N + OH [=] NO + H @@ -4019,8 +4019,8 @@ H:1 NO:1 - - + + N2O + O [=] N2 + O2 @@ -4033,8 +4033,8 @@ N2:1 O2:1 - - + + N2O + O [=] 2 NO @@ -4047,8 +4047,8 @@ NO:2 - - + + N2O + H [=] N2 + OH @@ -4061,8 +4061,8 @@ N2:1 OH:1 - - + + N2O + OH [=] N2 + HO2 @@ -4075,8 +4075,8 @@ N2:1 HO2:1 - - + + N2O (+ M) [=] N2 + O (+ M) @@ -4096,8 +4096,8 @@ N2:1 O:1 - - + + HO2 + NO [=] NO2 + OH @@ -4110,8 +4110,8 @@ NO2:1 OH:1 - - + + NO + O + M [=] NO2 + M @@ -4125,8 +4125,8 @@ NO2:1 - - + + NO2 + O [=] NO + O2 @@ -4139,8 +4139,8 @@ O2:1 NO:1 - - + + NO2 + H [=] NO + OH @@ -4153,8 +4153,8 @@ OH:1 NO:1 - - + + NH + O [=] NO + H @@ -4167,8 +4167,8 @@ H:1 NO:1 - - + + NH + H [=] N + H2 @@ -4181,8 +4181,8 @@ H2:1 N:1 - - + + NH + OH [=] HNO + H @@ -4195,8 +4195,8 @@ H:1 HNO:1 - - + + NH + OH [=] N + H2O @@ -4209,8 +4209,8 @@ H2O:1 N:1 - - + + NH + O2 [=] HNO + O @@ -4223,8 +4223,8 @@ O:1 HNO:1 - - + + NH + O2 [=] NO + OH @@ -4237,8 +4237,8 @@ OH:1 NO:1 - - + + NH + N [=] N2 + H @@ -4251,8 +4251,8 @@ H:1 N2:1 - - + + NH + H2O [=] HNO + H2 @@ -4265,8 +4265,8 @@ H2:1 HNO:1 - - + + NH + NO [=] N2 + OH @@ -4279,8 +4279,8 @@ N2:1 OH:1 - - + + NH + NO [=] N2O + H @@ -4293,8 +4293,8 @@ H:1 N2O:1 - - + + NH2 + O [=] OH + NH @@ -4307,8 +4307,8 @@ NH:1 OH:1 - - + + NH2 + O [=] H + HNO @@ -4321,8 +4321,8 @@ H:1 HNO:1 - - + + NH2 + H [=] NH + H2 @@ -4335,8 +4335,8 @@ NH:1 H2:1 - - + + NH2 + OH [=] NH + H2O @@ -4349,8 +4349,8 @@ NH:1 H2O:1 - - + + NNH [=] N2 + H @@ -4363,8 +4363,8 @@ H:1 N2:1 - - + + NNH + M [=] N2 + H + M @@ -4378,8 +4378,8 @@ H:1 N2:1 - - + + NNH + O2 [=] HO2 + N2 @@ -4392,8 +4392,8 @@ N2:1 HO2:1 - - + + NNH + O [=] OH + N2 @@ -4406,8 +4406,8 @@ N2:1 OH:1 - - + + NNH + O [=] NH + NO @@ -4420,8 +4420,8 @@ NH:1 NO:1 - - + + NNH + H [=] H2 + N2 @@ -4434,8 +4434,8 @@ H2:1 N2:1 - - + + NNH + OH [=] H2O + N2 @@ -4448,8 +4448,8 @@ H2O:1 N2:1 - - + + NNH + CH3 [=] CH4 + N2 @@ -4462,8 +4462,8 @@ N2:1 CH4:1 - - + + H + NO + M [=] HNO + M @@ -4477,8 +4477,8 @@ HNO:1 - - + + HNO + O [=] NO + OH @@ -4491,8 +4491,8 @@ OH:1 NO:1 - - + + HNO + H [=] H2 + NO @@ -4505,8 +4505,8 @@ H2:1 NO:1 - - + + HNO + OH [=] NO + H2O @@ -4519,8 +4519,8 @@ H2O:1 NO:1 - - + + HNO + O2 [=] HO2 + NO @@ -4533,8 +4533,8 @@ HO2:1 NO:1 - - + + CN + O [=] CO + N @@ -4547,8 +4547,8 @@ CO:1 N:1 - - + + CN + OH [=] NCO + H @@ -4561,8 +4561,8 @@ H:1 NCO:1 - - + + CN + H2O [=] HCN + OH @@ -4575,8 +4575,8 @@ HCN:1 OH:1 - - + + CN + O2 [=] NCO + O @@ -4589,8 +4589,8 @@ O:1 NCO:1 - - + + CN + H2 [=] HCN + H @@ -4603,8 +4603,8 @@ H:1 HCN:1 - - + + NCO + O [=] NO + CO @@ -4617,8 +4617,8 @@ CO:1 NO:1 - - + + NCO + H [=] NH + CO @@ -4631,8 +4631,8 @@ NH:1 CO:1 - - + + NCO + OH [=] NO + H + CO @@ -4645,8 +4645,8 @@ H:1 CO:1 NO:1 - - + + NCO + N [=] N2 + CO @@ -4659,8 +4659,8 @@ N2:1 CO:1 - - + + NCO + O2 [=] NO + CO2 @@ -4673,8 +4673,8 @@ CO2:1 NO:1 - - + + NCO + M [=] N + CO + M @@ -4688,8 +4688,8 @@ CO:1 N:1 - - + + NCO + NO [=] N2O + CO @@ -4702,8 +4702,8 @@ CO:1 N2O:1 - - + + NCO + NO [=] N2 + CO2 @@ -4716,8 +4716,8 @@ N2:1 CO2:1 - - + + HCN + M [=] H + CN + M @@ -4731,8 +4731,8 @@ H:1 CN:1 - - + + HCN + O [=] NCO + H @@ -4745,8 +4745,8 @@ H:1 NCO:1 - - + + HCN + O [=] NH + CO @@ -4759,8 +4759,8 @@ NH:1 CO:1 - - + + HCN + O [=] CN + OH @@ -4773,8 +4773,8 @@ CN:1 OH:1 - - + + HCN + OH [=] HOCN + H @@ -4787,8 +4787,8 @@ HOCN:1 H:1 - - + + HCN + OH [=] HNCO + H @@ -4801,8 +4801,8 @@ HNCO:1 H:1 - - + + HCN + OH [=] NH2 + CO @@ -4815,8 +4815,8 @@ CO:1 NH2:1 - - + + H + HCN (+ M) [=] H2CN (+ M) @@ -4836,8 +4836,8 @@ H2CN:1 - - + + H2CN + N [=] N2 + CH2 @@ -4850,8 +4850,8 @@ N2:1 CH2:1 - - + + C + N2 [=] CN + N @@ -4864,8 +4864,8 @@ CN:1 N:1 - - + + CH + N2 [=] HCN + N @@ -4878,8 +4878,8 @@ HCN:1 N:1 - - + + CH + N2 (+ M) [=] HCNN (+ M) @@ -4899,8 +4899,8 @@ HCNN:1 - - + + CH2 + N2 [=] HCN + NH @@ -4913,8 +4913,8 @@ NH:1 HCN:1 - - + + CH2(S) + N2 [=] NH + HCN @@ -4927,8 +4927,8 @@ NH:1 HCN:1 - - + + C + NO [=] CN + O @@ -4941,8 +4941,8 @@ CN:1 O:1 - - + + C + NO [=] CO + N @@ -4955,8 +4955,8 @@ CO:1 N:1 - - + + CH + NO [=] HCN + O @@ -4969,8 +4969,8 @@ HCN:1 O:1 - - + + CH + NO [=] H + NCO @@ -4983,8 +4983,8 @@ H:1 NCO:1 - - + + CH + NO [=] N + HCO @@ -4997,8 +4997,8 @@ HCO:1 N:1 - - + + CH2 + NO [=] H + HNCO @@ -5011,8 +5011,8 @@ HNCO:1 H:1 - - + + CH2 + NO [=] OH + HCN @@ -5025,8 +5025,8 @@ HCN:1 OH:1 - - + + CH2 + NO [=] H + HCNO @@ -5039,8 +5039,8 @@ H:1 HCNO:1 - - + + CH2(S) + NO [=] H + HNCO @@ -5053,8 +5053,8 @@ HNCO:1 H:1 - - + + CH2(S) + NO [=] OH + HCN @@ -5067,8 +5067,8 @@ HCN:1 OH:1 - - + + CH2(S) + NO [=] H + HCNO @@ -5081,8 +5081,8 @@ H:1 HCNO:1 - - + + CH3 + NO [=] HCN + H2O @@ -5095,8 +5095,8 @@ H2O:1 HCN:1 - - + + CH3 + NO [=] H2CN + OH @@ -5109,8 +5109,8 @@ H2CN:1 OH:1 - - + + HCNN + O [=] CO + H + N2 @@ -5123,8 +5123,8 @@ H:1 N2:1 CO:1 - - + + HCNN + O [=] HCN + NO @@ -5137,8 +5137,8 @@ HCN:1 NO:1 - - + + HCNN + O2 [=] O + HCO + N2 @@ -5151,8 +5151,8 @@ N2:1 HCO:1 O:1 - - + + HCNN + OH [=] H + HCO + N2 @@ -5165,8 +5165,8 @@ H:1 N2:1 HCO:1 - - + + HCNN + H [=] CH2 + N2 @@ -5179,8 +5179,8 @@ CH2:1 N2:1 - - + + HNCO + O [=] NH + CO2 @@ -5193,8 +5193,8 @@ NH:1 CO2:1 - - + + HNCO + O [=] HNO + CO @@ -5207,8 +5207,8 @@ CO:1 HNO:1 - - + + HNCO + O [=] NCO + OH @@ -5221,8 +5221,8 @@ OH:1 NCO:1 - - + + HNCO + H [=] NH2 + CO @@ -5235,8 +5235,8 @@ CO:1 NH2:1 - - + + HNCO + H [=] H2 + NCO @@ -5249,8 +5249,8 @@ H2:1 NCO:1 - - + + HNCO + OH [=] NCO + H2O @@ -5263,8 +5263,8 @@ H2O:1 NCO:1 - - + + HNCO + OH [=] NH2 + CO2 @@ -5277,8 +5277,8 @@ CO2:1 NH2:1 - - + + HNCO + M [=] NH + CO + M @@ -5292,8 +5292,8 @@ NH:1 CO:1 - - + + HCNO + H [=] H + HNCO @@ -5306,8 +5306,8 @@ HNCO:1 H:1 - - + + HCNO + H [=] OH + HCN @@ -5320,8 +5320,8 @@ HCN:1 OH:1 - - + + HCNO + H [=] NH2 + CO @@ -5334,8 +5334,8 @@ CO:1 NH2:1 - - + + HOCN + H [=] H + HNCO @@ -5348,8 +5348,8 @@ HNCO:1 H:1 - - + + HCCO + NO [=] HCNO + CO @@ -5362,8 +5362,8 @@ CO:1 HCNO:1 - - + + CH3 + N [=] H2CN + H @@ -5376,8 +5376,8 @@ H:1 H2CN:1 - - + + CH3 + N [=] HCN + H2 @@ -5390,8 +5390,8 @@ H2:1 HCN:1 - - + + NH3 + H [=] NH2 + H2 @@ -5404,8 +5404,8 @@ H2:1 NH2:1 - - + + NH3 + OH [=] NH2 + H2O @@ -5418,8 +5418,8 @@ H2O:1 NH2:1 - - + + NH3 + O [=] NH2 + OH @@ -5432,8 +5432,8 @@ OH:1 NH2:1 - - + + NH + CO2 [=] HNO + CO @@ -5446,8 +5446,8 @@ CO:1 HNO:1 - - + + CN + NO2 [=] NCO + NO @@ -5460,8 +5460,8 @@ NO:1 NCO:1 - - + + NCO + NO2 [=] N2O + CO2 @@ -5474,8 +5474,8 @@ CO2:1 N2O:1 - - + + N + CO2 [=] NO + CO @@ -5488,8 +5488,8 @@ CO:1 NO:1 - - + + O + CH3 =] H + H2 + CO @@ -5502,8 +5502,8 @@ H2:1 H:1 CO:1 - - + + O + C2H4 [=] H + CH2CHO @@ -5516,8 +5516,8 @@ H:1 CH2CHO:1 - - + + O + C2H5 [=] H + CH3CHO @@ -5530,8 +5530,8 @@ H:1 CH3CHO:1 - - + + OH + HO2 [=] O2 + H2O @@ -5544,8 +5544,8 @@ H2O:1 O2:1 - - + + OH + CH3 =] H2 + CH2O @@ -5558,8 +5558,8 @@ H2:1 CH2O:1 - - + + CH + H2 (+ M) [=] CH3 (+ M) @@ -5579,8 +5579,8 @@ CH3:1 - - + + CH2 + O2 =] 2 H + CO2 @@ -5593,8 +5593,8 @@ H:2 CO2:1 - - + + CH2 + O2 [=] O + CH2O @@ -5607,8 +5607,8 @@ CH2O:1 O:1 - - + + CH2 + CH2 =] 2 H + C2H2 @@ -5621,8 +5621,8 @@ H:2 C2H2:1 - - + + CH2(S) + H2O =] H2 + CH2O @@ -5635,8 +5635,8 @@ H2:1 CH2O:1 - - + + C2H3 + O2 [=] O + CH2CHO @@ -5649,8 +5649,8 @@ CH2CHO:1 O:1 - - + + C2H3 + O2 [=] HO2 + C2H2 @@ -5663,8 +5663,8 @@ HO2:1 C2H2:1 - - + + O + CH3CHO [=] OH + CH2CHO @@ -5677,8 +5677,8 @@ CH2CHO:1 OH:1 - - + + O + CH3CHO =] OH + CH3 + CO @@ -5691,8 +5691,8 @@ CH3:1 CO:1 OH:1 - - + + O2 + CH3CHO =] HO2 + CH3 + CO @@ -5705,8 +5705,8 @@ CO:1 CH3:1 HO2:1 - - + + H + CH3CHO [=] CH2CHO + H2 @@ -5719,8 +5719,8 @@ H2:1 CH2CHO:1 - - + + H + CH3CHO =] CH3 + H2 + CO @@ -5733,8 +5733,8 @@ H2:1 CH3:1 CO:1 - - + + OH + CH3CHO =] CH3 + H2O + CO @@ -5747,8 +5747,8 @@ H2O:1 CH3:1 CO:1 - - + + HO2 + CH3CHO =] CH3 + H2O2 + CO @@ -5761,8 +5761,8 @@ CH3:1 CO:1 H2O2:1 - - + + CH3 + CH3CHO =] CH3 + CH4 + CO @@ -5775,8 +5775,8 @@ CO:1 CH3:1 CH4:1 - - + + H + CH2CO (+ M) [=] CH2CHO (+ M) @@ -5796,8 +5796,8 @@ CH2CHO:1 - - + + O + CH2CHO =] H + CH2 + CO2 @@ -5810,8 +5810,8 @@ H:1 CH2:1 CO2:1 - - + + O2 + CH2CHO =] OH + CO + CH2O @@ -5824,8 +5824,8 @@ CH2O:1 CO:1 OH:1 - - + + O2 + CH2CHO =] OH + 2 HCO @@ -5838,8 +5838,8 @@ HCO:2 OH:1 - - + + H + CH2CHO [=] CH3 + HCO @@ -5852,8 +5852,8 @@ CH3:1 HCO:1 - - + + H + CH2CHO [=] CH2CO + H2 @@ -5866,8 +5866,8 @@ H2:1 CH2CO:1 - - + + OH + CH2CHO [=] H2O + CH2CO @@ -5880,8 +5880,8 @@ H2O:1 CH2CO:1 - - + + OH + CH2CHO [=] HCO + CH2OH @@ -5894,8 +5894,8 @@ CH2OH:1 HCO:1 - - + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) @@ -5915,8 +5915,8 @@ C3H8:1 - - + + O + C3H8 [=] OH + C3H7 @@ -5929,8 +5929,8 @@ C3H7:1 OH:1 - - + + H + C3H8 [=] C3H7 + H2 @@ -5943,8 +5943,8 @@ H2:1 C3H7:1 - - + + OH + C3H8 [=] C3H7 + H2O @@ -5957,8 +5957,8 @@ C3H7:1 H2O:1 - - + + C3H7 + H2O2 [=] HO2 + C3H8 @@ -5971,8 +5971,8 @@ HO2:1 C3H8:1 - - + + CH3 + C3H8 [=] C3H7 + CH4 @@ -5985,8 +5985,8 @@ C3H7:1 CH4:1 - - + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) @@ -6006,8 +6006,8 @@ C3H7:1 - - + + O + C3H7 [=] C2H5 + CH2O @@ -6020,8 +6020,8 @@ CH2O:1 C2H5:1 - - + + H + C3H7 (+ M) [=] C3H8 (+ M) @@ -6041,8 +6041,8 @@ C3H8:1 - - + + H + C3H7 [=] CH3 + C2H5 @@ -6055,8 +6055,8 @@ C2H5:1 CH3:1 - - + + OH + C3H7 [=] C2H5 + CH2OH @@ -6069,8 +6069,8 @@ CH2OH:1 C2H5:1 - - + + HO2 + C3H7 [=] O2 + C3H8 @@ -6083,8 +6083,8 @@ O2:1 C3H8:1 - - + + HO2 + C3H7 =] OH + C2H5 + CH2O @@ -6097,8 +6097,8 @@ CH2O:1 C2H5:1 OH:1 - - + + CH3 + C3H7 [=] 2 C2H5 diff --git a/data/inputs/h2o2.xml b/data/inputs/h2o2.xml index 4dc46044d..886d96517 100644 --- a/data/inputs/h2o2.xml +++ b/data/inputs/h2o2.xml @@ -1,715 +1,632 @@ - - - - - - - 300 - 1 - H2:1.0 - - + + O H Ar - - H2 H O O2 OH H2O HO2 H2O2 AR - - - - + H2 H O O2 OH H2O HO2 H2O2 AR + + + - - + + - - - TPIS78 - H:2 - 0.000000000E+00 + + + H:2 - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, - 2.015720940E-08, -7.376117610E-12, -9.179351730E+02, - 6.830102380E-01 - + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, - -1.795663940E-10, 2.002553760E-14, -9.501589220E+02, - -3.205023310E+00 - + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - + linear - 3.800000000E+01 - 2.920000000E+00 - 0.000000000E+00 - 7.900000000E-01 - 2.800000000E+02 + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 - - - L 7/88 - H:1 - 0.000000000E+00 + + + H:1 - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, - 2.300816320E-18, -9.277323320E-22, 2.547365990E+04, - -4.466828530E-01 - + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, - -4.735152350E-18, 4.981973570E-22, 2.547365990E+04, - -4.466829140E-01 - + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - + atom - 1.450000000E+02 - 2.050000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 145.000 + 2.050 + 0.000 + 0.000 + 0.000 - - - L 1/90 - O:1 - 0.000000000E+00 + + + O:1 - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, - -6.128066240E-09, 2.112659710E-12, 2.912225920E+04, - 2.051933460E+00 - + + + 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, + 2.112659710E-12, 2.912225920E+04, 2.051933460E+00, - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, - -1.001777990E-11, 1.228336910E-15, 2.921757910E+04, - 4.784338640E+00 - + + + 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, + 1.228336910E-15, 2.921757910E+04, 4.784338640E+00, - + atom - 8.000000000E+01 - 2.750000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 - - - TPIS89 - O:2 - 0.000000000E+00 + + + O:2 - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, - -9.681295090E-09, 3.243728370E-12, -1.063943560E+03, - 3.657675730E+00 - + + + 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, + 3.243728370E-12, -1.063943560E+03, 3.657675730E+00, - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, - 2.094705550E-10, -2.167177940E-14, -1.088457720E+03, - 5.453231290E+00 - + + + 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, + -2.167177940E-14, -1.088457720E+03, 5.453231290E+00, - + linear - 1.074000000E+02 - 3.458000000E+00 - 0.000000000E+00 - 1.600000000E+00 - 3.800000000E+00 + 107.400 + 3.460 + 0.000 + 1.600 + 3.800 - - - RUS 78 - O:1 H:1 - 0.000000000E+00 + + + H:1 O:1 - - - 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, - -3.881133330E-09, 1.364114700E-12, 3.615080560E+03, - -1.039254580E-01 - + + + 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, + 1.364114700E-12, 3.615080560E+03, -1.039254580E-01, - - - 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, - -8.794615560E-11, 1.174123760E-14, 3.858657000E+03, - 4.476696100E+00 - + + + 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, + 1.174123760E-14, 3.858657000E+03, 4.476696100E+00, - + linear - 8.000000000E+01 - 2.750000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 - - - L 8/89 - H:2 O:1 - 0.000000000E+00 + + + H:2 O:1 - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, - -5.487970620E-09, 1.771978170E-12, -3.029372670E+04, - -8.490322080E-01 - + + + 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, + 1.771978170E-12, -3.029372670E+04, -8.490322080E-01, - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, - -9.704198700E-11, 1.682009920E-14, -3.000429710E+04, - 4.966770100E+00 - + + + 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, + 1.682009920E-14, -3.000429710E+04, 4.966770100E+00, - + nonlinear - 5.724000000E+02 - 2.605000000E+00 - 1.844000000E+00 - 0.000000000E+00 - 4.000000000E+00 + 572.400 + 2.600 + 1.840 + 0.000 + 4.000 - - - L 5/89 - H:1 O:2 - 0.000000000E+00 + + + H:1 O:2 - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, - -2.427638940E-08, 9.292251240E-12, 2.948080400E+02, - 3.716662450E+00 - + + + 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, + 9.292251240E-12, 2.948080400E+02, 3.716662450E+00, - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, - 1.142463700E-10, -1.079085350E-14, 1.118567130E+02, - 3.785102150E+00 - + + + 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, + -1.079085350E-14, 1.118567130E+02, 3.785102150E+00, - + nonlinear - 1.074000000E+02 - 3.458000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 1.000000000E+00 + 107.400 + 3.460 + 0.000 + 0.000 + 1.000 - - - L 7/88 - H:2 O:2 - 0.000000000E+00 + + + H:2 O:2 - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, - -2.157708130E-08, 8.624543630E-12, -1.770258210E+04, - 3.435050740E+00 - + + + 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, + 8.624543630E-12, -1.770258210E+04, 3.435050740E+00, - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, - 3.711859860E-10, -2.879083050E-14, -1.786178770E+04, - 2.916156620E+00 - + + + 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, + -2.879083050E-14, -1.786178770E+04, 2.916156620E+00, - + nonlinear - 1.074000000E+02 - 3.458000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 3.800000000E+00 + 107.400 + 3.460 + 0.000 + 0.000 + 3.800 - - - 120186 - Ar:1 - 0.000000000E+00 + + + Ar:1 - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 4.366000000E+00 - + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 4.366000000E+00 - + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - + atom - 1.365000000E+02 - 3.330000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + - - - - - + + 2 O + M [=] O2 + M - O:2 - O2:1 - 1.200000000E+17 - -1.000000000E+00 - 0.000000000E+00 + 1.200000E+17 + -1 + 0.000000 - - AR:0.83 H2:2.4 H2O:15.4 - + AR:0.83 H2:2.4 H2O:15.4 + O:2 + O2:1 - - + + O + H + M [=] OH + M - O:1 H:1 - OH:1 - 5.000000000E+17 - -1.000000000E+00 - 0.000000000E+00 + 5.000000E+17 + -1 + 0.000000 - - AR:0.7 H2:2 H2O:6 - + AR:0.7 H2:2 H2O:6 + H:1 O:1 + OH:1 - - + + O + H2 [=] H + OH - O:1 H2:1 - H:1 OH:1 - 3.870000000E+04 - 2.700000000E+00 - 6.260000000E+03 + 3.870000E+04 + 2.7000000000000002 + 6260.000000 + H2:1 O:1 + H:1 OH:1 - - + + O + HO2 [=] OH + O2 - O:1 HO2:1 - OH:1 O2:1 - 2.000000000E+13 - 0.000000000E+00 - 0.000000000E+00 + 2.000000E+13 + 0 + 0.000000 + HO2:1 O:1 + O2:1 OH:1 - - + + O + H2O2 [=] OH + HO2 - O:1 H2O2:1 - OH:1 HO2:1 - 9.630000000E+06 - 2.000000000E+00 - 4.000000000E+03 + 9.630000E+06 + 2 + 4000.000000 + H2O2:1 O:1 + HO2:1 OH:1 - - + + H + 2 O2 [=] HO2 + O2 - H:1 O2:2 - HO2:1 O2:1 - 2.080000000E+19 - -1.240000000E+00 - 0.000000000E+00 + 2.080000E+19 + -1.24 + 0.000000 + H:1 O2:2 + HO2:1 O2:1 - - + + H + O2 + H2O [=] HO2 + H2O - H:1 O2:1 H2O:1 - HO2:1 H2O:1 - 1.126000000E+19 - -7.600000000E-01 - 0.000000000E+00 + 1.126000E+19 + -0.76000000000000001 + 0.000000 + H:1 H2O:1 O2:1 + H2O:1 HO2:1 - - + + H + O2 + AR [=] HO2 + AR - H:1 O2:1 AR:1 - HO2:1 AR:1 - 7.000000000E+17 - -8.000000000E-01 - 0.000000000E+00 + 7.000000E+17 + -0.80000000000000004 + 0.000000 + H:1 AR:1 O2:1 + AR:1 HO2:1 - - + + H + O2 [=] O + OH - H:1 O2:1 - O:1 OH:1 - 2.650000000E+16 - -6.707000000E-01 - 1.704100000E+04 + 2.650000E+16 + -0.67069999999999996 + 17041.000000 + H:1 O2:1 + O:1 OH:1 - - + + 2 H + M [=] H2 + M - H:2 - H2:1 - 1.000000000E+18 - -1.000000000E+00 - 0.000000000E+00 + 1.000000E+18 + -1 + 0.000000 - - AR:0.63 H2:0 H2O:0 - + AR:0.63 H2:0 H2O:0 + H:2 + H2:1 - - + + 2 H + H2 [=] 2 H2 - H:2 H2:1 - H2:2 - 9.000000000E+16 - -6.000000000E-01 - 0.000000000E+00 + 9.000000E+16 + -0.59999999999999998 + 0.000000 + H2:1 H:2 + H2:2 - - + + 2 H + H2O [=] H2 + H2O - H:2 H2O:1 - H2:1 H2O:1 - 6.000000000E+19 - -1.250000000E+00 - 0.000000000E+00 + 6.000000E+19 + -1.25 + 0.000000 + H:2 H2O:1 + H2:1 H2O:1 - - + + H + OH + M [=] H2O + M - H:1 OH:1 - H2O:1 - 2.200000000E+22 - -2.000000000E+00 - 0.000000000E+00 + 2.200000E+22 + -2 + 0.000000 - - AR:0.38 H2:0.73 H2O:3.65 - + AR:0.38 H2:0.73 H2O:3.65 + H:1 OH:1 + H2O:1 - - + + H + HO2 [=] O + H2O - H:1 HO2:1 - O:1 H2O:1 - 3.970000000E+12 - 0.000000000E+00 - 6.710000000E+02 + 3.970000E+12 + 0 + 671.000000 + H:1 HO2:1 + H2O:1 O:1 - - + + H + HO2 [=] O2 + H2 - H:1 HO2:1 - O2:1 H2:1 - 4.480000000E+13 - 0.000000000E+00 - 1.068000000E+03 + 4.480000E+13 + 0 + 1068.000000 + H:1 HO2:1 + H2:1 O2:1 - - + + H + HO2 [=] 2 OH - H:1 HO2:1 - OH:2 - 8.400000000E+13 - 0.000000000E+00 - 6.350000000E+02 + 8.400000E+13 + 0 + 635.000000 + H:1 HO2:1 + OH:2 - - + + H + H2O2 [=] HO2 + H2 - H:1 H2O2:1 - HO2:1 H2:1 - 1.210000000E+07 - 2.000000000E+00 - 5.200000000E+03 + 1.210000E+07 + 2 + 5200.000000 + H:1 H2O2:1 + H2:1 HO2:1 - - + + H + H2O2 [=] OH + H2O - H:1 H2O2:1 - OH:1 H2O:1 - 1.000000000E+13 - 0.000000000E+00 - 3.600000000E+03 + 1.000000E+13 + 0 + 3600.000000 + H:1 H2O2:1 + H2O:1 OH:1 - - + + OH + H2 [=] H + H2O - OH:1 H2:1 - H:1 H2O:1 - 2.160000000E+08 - 1.510000000E+00 - 3.430000000E+03 + 2.160000E+08 + 1.51 + 3430.000000 + H2:1 OH:1 + H:1 H2O:1 - - + + 2 OH (+ M) [=] H2O2 (+ M) - OH:2 - H2O2:1 - 7.400000000E+13 - -3.700000000E-01 - 0.000000000E+00 + 7.400000E+13 + -0.37 + 0.000000 - 2.300000000E+18 - -9.000000000E-01 - -1.700000000E+03 + 2.300000E+18 + -0.90000000000000002 + -1700.000000 - 0.7346 94 1756 5182 - - AR:0.7 H2:2 H2O:6 - + AR:0.7 H2:2 H2O:6 + 0.7346 94 1756 5182 + OH:2 + H2O2:1 - - + + 2 OH [=] O + H2O - OH:2 - O:1 H2O:1 - 3.570000000E+04 - 2.400000000E+00 - -2.110000000E+03 + 3.570000E+04 + 2.3999999999999999 + -2110.000000 + OH:2 + H2O:1 O:1 - - + + OH + HO2 [=] O2 + H2O - OH:1 HO2:1 - O2:1 H2O:1 - 1.450000000E+13 - 0.000000000E+00 - -5.000000000E+02 + 1.450000E+13 + 0 + -500.000000 - idtag_rxn_27 + HO2:1 OH:1 + H2O:1 O2:1 - - + + OH + H2O2 [=] HO2 + H2O - OH:1 H2O2:1 - HO2:1 H2O:1 - 2.000000000E+12 - 0.000000000E+00 - 4.270000000E+02 + 2.000000E+12 + 0 + 427.000000 - idtag_rxn_24 + H2O2:1 OH:1 + H2O:1 HO2:1 - - + + OH + H2O2 [=] HO2 + H2O - OH:1 H2O2:1 - HO2:1 H2O:1 - 1.700000000E+18 - 0.000000000E+00 - 2.941000000E+04 + 1.700000E+18 + 0 + 29410.000000 - idtag_rxn_23 + H2O2:1 OH:1 + H2O:1 HO2:1 - - + + 2 HO2 [=] O2 + H2O2 - HO2:2 - O2:1 H2O2:1 - 1.300000000E+11 - 0.000000000E+00 - -1.630000000E+03 + 1.300000E+11 + 0 + -1630.000000 - idtag_rxn_26 + HO2:2 + O2:1 H2O2:1 - - + + 2 HO2 [=] O2 + H2O2 - HO2:2 - O2:1 H2O2:1 - 4.200000000E+14 - 0.000000000E+00 - 1.200000000E+04 + 4.200000E+14 + 0 + 12000.000000 - idtag_rxn_25 + HO2:2 + O2:1 H2O2:1 - - + + OH + HO2 [=] O2 + H2O - OH:1 HO2:1 - O2:1 H2O:1 - 5.000000000E+15 - 0.000000000E+00 - 1.733000000E+04 + 5.000000E+15 + 0 + 17330.000000 - idtag_rxn_22 + HO2:1 OH:1 + H2O:1 O2:1 - \ No newline at end of file + diff --git a/data/inputs/silane.xml b/data/inputs/silane.xml index 49d3c6d5b..d32973fca 100644 --- a/data/inputs/silane.xml +++ b/data/inputs/silane.xml @@ -255,8 +255,8 @@ - - + + SIH4 + H [=] SIH3 + H2 @@ -269,8 +269,8 @@ H2:1 SIH3:1 - - + + SIH4 + M [=] SIH3 + H + M @@ -283,8 +283,8 @@ H:1 SIH3:1 - - + + SIH3 + H [=] SIH2 + H2 @@ -297,8 +297,8 @@ H2:1 SIH2:1 - - + + SI + SI + M [=] SI2 + M @@ -311,8 +311,8 @@ SI2:1 - - + + SIH4 + SIH2 [=] H3SISIH + H2 @@ -325,8 +325,8 @@ H2:1 H3SISIH:1 - - + + SIH + H2 [=] SIH2 + H @@ -339,8 +339,8 @@ H:1 SIH2:1 - - + + SIH + SIH4 [=] H3SISIH + H @@ -353,8 +353,8 @@ H:1 H3SISIH:1 - - + + SI + H2 [=] SIH + H @@ -367,8 +367,8 @@ H:1 SIH:1 - - + + SIH4 (+ M) [=] SIH2 + H2 (+ M) @@ -388,8 +388,8 @@ H2:1 SIH2:1 - - + + H3SISIH (+ M) [=] H2SISIH2 (+ M) @@ -409,8 +409,8 @@ H2SISIH2:1 - - + + SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) @@ -430,8 +430,8 @@ SIH4:1 H3SISIH:1 - - + + SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) @@ -451,8 +451,8 @@ SI2H6:1 SIH2:1 - - + + SI2H6 (+ M) [=] H2 + H3SISIH (+ M) @@ -472,8 +472,8 @@ H2:1 H3SISIH:1 - - + + SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)