From 12654ab05d141a115c1aba7c748440aed1983bfe Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Tue, 11 Dec 2018 04:23:18 -0500 Subject: [PATCH] new test cases from cantera 1-D flame solution --- testApp/Alltest2.py | 61 + testApp/c2h6_diffusion.csv | 97 + testApp/ch4_adiabatic.csv | 197 + testApp/chemFoam.C | 4 +- testApp/gri/constant/initialConditions | 6 + testApp/onedim/constant/GRI30/gri30.cti | 2120 +++++++ testApp/onedim/constant/GRI30/grimech30.dat | 449 ++ testApp/onedim/constant/GRI30/grimech30.foam | 5579 +++++++++++++++++ .../onedim/constant/GRI30/insertTranlib.py | 31 + testApp/onedim/constant/GRI30/thermo30.dat | 222 + testApp/onedim/constant/GRI30/thermo30.foam | 1166 ++++ testApp/onedim/constant/GRI30/transport.dat | 110 + .../onedim/constant/GRI30/transport30.foam | 1281 ++++ testApp/onedim/constant/chemistryProperties | 42 + testApp/onedim/constant/initialConditions | 35 + .../onedim/constant/thermophysicalProperties | 38 + testApp/onedim/system/controlDict | 55 + testApp/onedim/system/fvSchemes | 32 + testApp/onedim/system/fvSolution | 30 + testApp/readInitialConditions.H | 10 + 20 files changed, 11562 insertions(+), 3 deletions(-) create mode 100755 testApp/Alltest2.py create mode 100644 testApp/c2h6_diffusion.csv create mode 100644 testApp/ch4_adiabatic.csv create mode 100644 testApp/onedim/constant/GRI30/gri30.cti create mode 100644 testApp/onedim/constant/GRI30/grimech30.dat create mode 100644 testApp/onedim/constant/GRI30/grimech30.foam create mode 100644 testApp/onedim/constant/GRI30/insertTranlib.py create mode 100644 testApp/onedim/constant/GRI30/thermo30.dat create mode 100644 testApp/onedim/constant/GRI30/thermo30.foam create mode 100644 testApp/onedim/constant/GRI30/transport.dat create mode 100644 testApp/onedim/constant/GRI30/transport30.foam create mode 100644 testApp/onedim/constant/chemistryProperties create mode 100644 testApp/onedim/constant/initialConditions create mode 100644 testApp/onedim/constant/thermophysicalProperties create mode 100644 testApp/onedim/system/controlDict create mode 100644 testApp/onedim/system/fvSchemes create mode 100644 testApp/onedim/system/fvSolution diff --git a/testApp/Alltest2.py b/testApp/Alltest2.py new file mode 100755 index 0000000..a1fa9a2 --- /dev/null +++ b/testApp/Alltest2.py @@ -0,0 +1,61 @@ +#!/usr/bin/python +# + +import os, sys + +import shutil + +import csv + +import subprocess as sp + +import argparse + +parser = argparse.ArgumentParser() +parser.add_argument("test_set", help="Cantera 1-D flame result csv file used as a test set") +parser.add_argument("cases_dir", help="directory where dummy OpenFOAM cases for test are created") +args = parser.parse_args() + +cases_dir = args.cases_dir + +test_set_file = args.test_set + + +os.mkdir(cases_dir) + +exit_code=0 + +error_cases=[] + + +FNULL = open(os.devnull, 'w') + +with open('./c2h6_diffusion.csv', 'rb') as csvfile: + spamreader = csv.reader(csvfile) # , delimiter=' ', quotechar='|') + + header = spamreader.next() + + print header + species = header[5:] + + for row in spamreader: + record = { k.split()[0]:v for k, v in zip(header, row)} + + case = os.path.join(cases_dir, record['z']) + case_ic = os.path.join(case, "constant/initialConditions") + + shutil.copytree("gri2", case) + # sp.check_call(("echo foamDictionary -entry fractions -set '{}' cases2/"+record['z']+"/constant/initialConditions").split()) + + sp.check_call(("foamDictionary -entry Tl -set ").split() + [record["T"] , case_ic], stdout=FNULL) + + for s in species: + sp.check_call(("foamDictionary -entry fractions." + s + " -set ").split() + [record[s] , case_ic], stdout=FNULL) + + error = sp.call(("./canteraTest -case " + case).split()) + + error_cases.append(error) + +print error_cases + +sys.exit(sum(error_cases)) diff --git a/testApp/c2h6_diffusion.csv b/testApp/c2h6_diffusion.csv new file mode 100644 index 0000000..c6766c8 --- /dev/null +++ b/testApp/c2h6_diffusion.csv @@ -0,0 +1,97 @@ +z (m),u (m/s),V (1/s),T (K),rho 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diff --git a/testApp/ch4_adiabatic.csv b/testApp/ch4_adiabatic.csv new file mode 100644 index 0000000..8d8059d --- /dev/null +++ b/testApp/ch4_adiabatic.csv @@ -0,0 +1,197 @@ +z (m),u (m/s),V (1/s),T (K),rho (kg/m3),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 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diff --git a/testApp/chemFoam.C b/testApp/chemFoam.C index d0b9d47..6220072 100644 --- a/testApp/chemFoam.C +++ b/testApp/chemFoam.C @@ -85,9 +85,7 @@ int main(int argc, char *argv[]) Info<< "\nCreate temperature space\n" << endl; - scalar Tl = 300; - scalar Tu = 3000; - scalarField T(100, 0.0); + scalarField T(Tn, 0.0); forAll (T, i) { T[i] = i * (Tu - Tl) / scalar(T.size()) + Tl; diff --git a/testApp/gri/constant/initialConditions b/testApp/gri/constant/initialConditions index 434562c..cc5b643 100644 --- a/testApp/gri/constant/initialConditions +++ b/testApp/gri/constant/initialConditions @@ -30,5 +30,11 @@ p 101325; T 300; +Tl 300; + +Tu 3000; + +Tn 100; + // ************************************************************************* // diff --git a/testApp/onedim/constant/GRI30/gri30.cti b/testApp/onedim/constant/GRI30/gri30.cti new file mode 100644 index 0000000..4a49e2b --- /dev/null +++ b/testApp/onedim/constant/GRI30/gri30.cti @@ -0,0 +1,2120 @@ +# +# Generated from file gri30.inp +# by ck2cti on Mon Aug 25 09:52:57 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "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", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +ideal_gas(name = "gri30_mix", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "gri30_multi", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Multi", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# 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), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) + +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) + +species(name = "C", + atoms = " C:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, + 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, + 8.544388320E+04, 4.531308480E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, + -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, + 8.545129530E+04, 4.801503730E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L11/88" + ) + +species(name = "CH", + atoms = " C:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, + -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, + 7.079729340E+04, 2.084011080E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, + 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, + 7.101243640E+04, 5.484979990E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "TPIS79" + ) + +species(name = "CH2", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, + 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, + 4.600404010E+04, 1.562531850E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, + -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, + 4.626360400E+04, 6.171193240E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH2(S)", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, + 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, + 5.049681630E+04, -7.691189670E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, + -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, + 5.092599970E+04, 8.626501690E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH3", + atoms = " C:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, + 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, + 1.644499880E+04, 1.604564330E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, + -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, + 1.677558430E+04, 8.480071790E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L11/89" + ) + +species(name = "CH4", + atoms = " C:1 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, + 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, + -1.024664760E+04, -4.641303760E+00] ), + NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, + -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, + -9.468344590E+03, 1.843731800E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.75, + well_depth = 141.40, + polar = 2.60, + rot_relax = 13.00), + note = "L 8/88" + ) + +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80), + note = "TPIS79" + ) + +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.76, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10), + note = "L 7/88" + ) + +species(name = "HCO", + atoms = " H:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, + 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, + 3.839564960E+03, 3.394372430E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, + -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, + 4.011918150E+03, 9.798344920E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00), + note = "L12/89" + ) + +species(name = "CH2O", + atoms = " H:2 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, + 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, + -1.430895670E+04, 6.028129000E-01] ), + NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, + -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, + -1.399583230E+04, 1.365632300E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00, + rot_relax = 2.00), + note = "L 8/88" + ) + +species(name = "CH2OH", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, + 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, + -3.193913670E+03, 5.473022430E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, + -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, + -3.242506270E+03, 5.810432150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "GUNL93" + ) + +species(name = "CH3O", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, + 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, + 9.786011000E+02, 1.315217700E+01] ), + NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, + -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, + 1.278325200E+02, 2.929575000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "121686" + ) + +species(name = "CH3OH", + atoms = " C:1 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, + 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, + -2.564276560E+04, -1.504098230E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, + -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, + -2.537487470E+04, 1.450236230E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.63, + well_depth = 481.80, + rot_relax = 1.00), + note = "L 8/88" + ) + +species(name = "C2H", + atoms = " C:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, + -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, + 6.683939320E+04, 6.222964380E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, + -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, + 6.712106500E+04, 6.635894750E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H2", + atoms = " C:2 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, + -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, + 2.642898070E+04, 1.393970510E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, + -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, + 2.593599920E+04, -1.230281210E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H3", + atoms = " C:2 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, + 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, + 3.485984680E+04, 8.510540250E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, + -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, + 3.461287390E+04, 7.787323780E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 1.00), + note = "L 2/92" + ) + +species(name = "C2H4", + atoms = " C:2 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 280.80, + rot_relax = 1.50), + note = "L 1/91" + ) + +species(name = "C2H5", + atoms = " C:2 H:5 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, + 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, + 1.284162650E+04, 4.707209240E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, + -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, + 1.285752000E+04, 1.346243430E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L12/92" + ) + +species(name = "C2H6", + atoms = " C:2 H:6 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, + 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, + -1.152220550E+04, 2.666823160E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, + -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, + -1.142639320E+04, 1.511561070E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L 8/88" + ) + +species(name = "HCCO", + atoms = " H:1 C:2 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, + -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, + 2.005944900E+04, 1.249041700E+01] ), + NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, + -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, + 1.932721500E+04, -3.930259500E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRIC91" + ) + +species(name = "CH2CO", + atoms = " C:2 H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, + -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, + -7.042918040E+03, 1.221564800E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, + -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, + -7.551053110E+03, 6.322472050E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 5/90" + ) + +species(name = "HCCOH", + atoms = " C:2 O:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, + -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, + 8.031614300E+03, 1.387431900E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, + -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, + 7.264626000E+03, -7.601774200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SRI91" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + +species(name = "NH3", + atoms = " N:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, + 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, + -6.741728500E+03, -6.253727700E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, + -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, + -6.544695800E+03, 6.566292800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.92, + well_depth = 481.00, + dipole = 1.47, + rot_relax = 10.00), + note = "J 6/77" + ) + +species(name = "NNH", + atoms = " N:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, + 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, + 2.879197300E+04, 2.977941000E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, + -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, + 2.865069700E+04, 4.470506700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.80, + well_depth = 71.40, + rot_relax = 1.00), + note = "T07/93" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "HNO", + atoms = " H:1 N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, + 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, + 1.154829700E+04, 1.749841700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, + -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, + 1.175058200E+04, 8.606372800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.49, + well_depth = 116.70, + rot_relax = 1.00), + note = "And93" + ) + +species(name = "CN", + atoms = " C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, + 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, + 5.170834000E+04, 3.980499500E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, + 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, + 5.153618800E+04, 2.786760100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.86, + well_depth = 75.00, + rot_relax = 1.00), + note = "HBH92" + ) + +species(name = "HCN", + atoms = " H:1 C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, + -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, + 1.471263300E+04, 8.916441900E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, + -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, + 1.440729200E+04, 1.575460100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "GRI/98" + ) + +species(name = "H2CN", + atoms = " H:2 C:1 N:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, + 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, + 2.863782000E+04, 8.992751100E+00] ), + NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, + -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, + 2.767710900E+04, -4.444478000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "41687" + ) + +species(name = "HCNN", + atoms = " C:1 N:2 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, + -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, + 5.426198400E+04, 1.167587000E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, + -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, + 5.345294100E+04, -5.103050200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRI/94" + ) + +species(name = "HCNO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, + -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, + 1.929902520E+04, 1.073329720E+01] ), + NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, + -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, + 1.796613390E+04, -1.033065990E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HOCN", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, + -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, + -2.826984000E+03, 5.632921620E+00] ), + NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, + -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, + -3.706533310E+03, -6.181678250E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HNCO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, + -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, + -1.558736360E+04, 6.194577270E+00] ), + NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, + -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, + -1.665993440E+04, -8.382247410E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "NCO", + atoms = " N:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, + -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, + 1.468247700E+04, 9.550464600E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, + -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, + 1.400412300E+04, -2.544266000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "EA 93" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + +species(name = "C3H7", + atoms = " C:3 H:7 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, + 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, + 1.063186300E+04, 2.112255900E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, + -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, + 8.298433600E+03, -1.548018000E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 9/84" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +species(name = "CH2CHO", + atoms = " O:1 H:3 C:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, + 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, + 1.521476600E+03, 9.558290000E+00] ), + NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, + -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, + 4.903218000E+02, -5.045251000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SAND86" + ) + +species(name = "CH3CHO", + atoms = " C:2 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, + 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, + -2.157287800E+04, 4.103015900E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, + -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, + -2.259312200E+04, -3.480791700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 8/88" + ) + + + +#------------------------------------------------------------------------------- +# 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], + options = 'duplicate') + +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') + +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') + +# 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], + options = 'duplicate') + +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') + +# 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], + options = 'duplicate') + +# Reaction 288 +reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) + +# Reaction 289 +falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", + kf = [1.97000E+12, 0.43, -370], + kf0 = [4.82000E+25, -2.8, 590], + falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 290 +reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) + +# Reaction 291 +reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) + +# Reaction 292 +reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) + +# Reaction 293 +reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) + +# Reaction 294 +reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) + +# Reaction 295 +reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) + +# Reaction 296 +reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) + +# Reaction 297 +reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) + +# Reaction 298 +reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) + +# Reaction 299 +reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) + +# Reaction 300 +reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) + +# Reaction 301 +reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) + +# Reaction 302 +reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) + +# Reaction 303 +reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) + +# Reaction 304 +falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", + kf = [4.86500E+11, 0.422, -1755], + kf0 = [1.01200E+42, -7.63, 3854], + falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 305 +reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) + +# Reaction 306 +reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) + +# Reaction 307 +reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) + +# Reaction 308 +reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) + +# Reaction 309 +reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) + +# Reaction 310 +reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) + +# Reaction 311 +reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) + +# Reaction 312 +falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", + kf = [9.43000E+12, 0, 0], + kf0 = [2.71000E+74, -16.82, 13065], + falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 313 +reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) + +# Reaction 314 +reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) + +# Reaction 315 +reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) + +# Reaction 316 +reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) + +# Reaction 317 +reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) + +# Reaction 318 +falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", + kf = [2.55000E+06, 1.6, 5700], + kf0 = [3.00000E+63, -14.6, 18170], + falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 319 +reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) + +# Reaction 320 +falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", + kf = [3.61300E+13, 0, 0], + kf0 = [4.42000E+61, -13.545, 11357], + falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 321 +reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) + +# Reaction 322 +reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) + +# Reaction 323 +reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) + +# Reaction 324 +reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) + +# Reaction 325 +reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/testApp/onedim/constant/GRI30/grimech30.dat b/testApp/onedim/constant/GRI30/grimech30.dat new file mode 100644 index 0000000..70234a9 --- /dev/null +++ b/testApp/onedim/constant/GRI30/grimech30.dat @@ -0,0 +1,449 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR +END +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 +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +END diff --git a/testApp/onedim/constant/GRI30/grimech30.foam b/testApp/onedim/constant/GRI30/grimech30.foam new file mode 100644 index 0000000..73a5582 --- /dev/null +++ b/testApp/onedim/constant/GRI30/grimech30.foam @@ -0,0 +1,5579 @@ +species +53 +( +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 +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.83) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-1 + { + type reversiblethirdBodyArrheniusReaction; + reaction "O + H = OH"; + A 5e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "O + H2 = H + OH"; + A 38.7; + beta 2.7; + Ta 3149.98; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "O + HO2 = OH + O2"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-4 + { + type reversibleArrheniusReaction; + reaction "O + H2O2 = OH + HO2"; + A 9630; + beta 2; + Ta 2012.76; + } + un-named-reaction-5 + { + type reversibleArrheniusReaction; + reaction "O + CH = H + CO"; + A 5.7e+10; + beta 0; + Ta 0; + } + un-named-reaction-6 + { + type reversibleArrheniusReaction; + reaction "O + CH2 = H + HCO"; + A 8e+10; + beta 0; + Ta 0; + } + un-named-reaction-7 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H2 + CO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-8 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H + HCO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-9 + { + type reversibleArrheniusReaction; + reaction "O + CH3 = H + CH2O"; + A 5.06e+10; + beta 0; + Ta 0; + } + un-named-reaction-10 + { + type reversibleArrheniusReaction; + reaction "O + CH4 = OH + CH3"; + A 1.02e+06; + beta 1.5; + Ta 4327.44; + } + un-named-reaction-11 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "O + CO = CO2"; + k0 + { + A 6.02e+08; + beta 0; + Ta 1509.57; + } + kInf + { + A 1.8e+07; + beta 0; + Ta 1200.11; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 6) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 3.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.5) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-12 + { + type reversibleArrheniusReaction; + reaction "O + HCO = OH + CO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-13 + { + type reversibleArrheniusReaction; + reaction "O + HCO = H + CO2"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-14 + { + type reversibleArrheniusReaction; + reaction "O + CH2O = OH + HCO"; + A 3.9e+10; + beta 0; + Ta 1781.3; + } + un-named-reaction-15 + { + type reversibleArrheniusReaction; + reaction "O + CH2OH = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-16 + { + type reversibleArrheniusReaction; + reaction "O + CH3O = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-17 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH2OH"; + A 388; + beta 2.5; + Ta 1559.89; + } + un-named-reaction-18 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH3O"; + A 130; + beta 2.5; + Ta 2515.96; + } + un-named-reaction-19 + { + type reversibleArrheniusReaction; + reaction "O + C2H = CH + CO"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-20 + { + type reversibleArrheniusReaction; + reaction "O + C2H2 = H + HCCO"; + A 13500; + beta 2; + Ta 956.063; 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reversibleArrheniusReaction; + reaction "O + CH2CO = OH + HCCO"; + A 1e+10; + beta 0; + Ta 4025.53; + } + un-named-reaction-29 + { + type reversibleArrheniusReaction; + reaction "O + CH2CO = CH2 + CO2"; + A 1.75e+09; + beta 0; + Ta 679.308; + } + un-named-reaction-30 + { + type reversibleArrheniusReaction; + reaction "O2 + CO = O + CO2"; + A 2.5e+09; + beta 0; + Ta 24052.5; + } + un-named-reaction-31 + { + type reversibleArrheniusReaction; + reaction "O2 + CH2O = HO2 + HCO"; + A 1e+11; + beta 0; + Ta 20127.6; + } + un-named-reaction-32 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + O2 = HO2"; + A 2.8e+12; + beta -0.86; + Ta 0; + coeffs +53 +( +(H2 1) +(H 1) +(O 1) +(O2 0) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 1) +(CO 0.75) +(CO2 1.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1.5) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 0) +(AR 0) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-33 + { + type reversibleArrheniusReaction; + reaction "H + 2O2 = HO2 + O2"; + A 2.08e+13; + beta -1.24; + Ta 0; + } + un-named-reaction-34 + { + type reversibleArrheniusReaction; + reaction "H + O2 + H2O = HO2 + H2O"; + A 1.126e+13; + beta -0.76; + Ta 0; + } + un-named-reaction-35 + { + type reversibleArrheniusReaction; + reaction "H + O2 + N2 = HO2 + N2"; + A 2.6e+13; + beta -1.24; + Ta 0; + } + un-named-reaction-36 + { + type reversibleArrheniusReaction; + reaction "H + O2 + AR = HO2 + AR"; + A 7e+11; + beta -0.8; + Ta 0; + } + un-named-reaction-37 + { + type reversibleArrheniusReaction; + reaction "H + O2 = O + OH"; + A 2.65e+13; + beta -0.6707; + Ta 8574.88; + } + un-named-reaction-38 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2H = H2"; + A 1e+12; + beta -1; + Ta 0; + coeffs +53 +( +(H2 0) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1) +(CO2 0) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.63) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-39 + { + type reversibleArrheniusReaction; + reaction "2H + H2 = 2H2"; + A 9e+10; + beta -0.6; + Ta 0; + } + un-named-reaction-40 + { + type reversibleArrheniusReaction; + reaction "2H + H2O = H2 + H2O"; + A 6e+13; + beta -1.25; + Ta 0; + } + un-named-reaction-41 + { + type reversibleArrheniusReaction; + reaction "2H + CO2 = H2 + CO2"; + A 5.5e+14; + beta -2; + Ta 0; + } + un-named-reaction-42 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H 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thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-304 + { + type irreversibleArrheniusReaction; + reaction "O + CH2CHO = H + CH2 + CO2"; + A 1.5e+11; + beta 0; + Ta 0; + } + un-named-reaction-305 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + CO + CH2O"; + A 1.81e+07; + beta 0; + Ta 0; + } + un-named-reaction-306 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + 2HCO"; + A 2.35e+07; + beta 0; + Ta 0; + } + un-named-reaction-307 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH3 + HCO"; + A 2.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-308 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH2CO + H2"; + A 1.1e+10; + beta 0; + Ta 0; + } + un-named-reaction-309 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = H2O + CH2CO"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-310 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = HCO + CH2OH"; + A 3.01e+10; + beta 0; + Ta 0; + } + un-named-reaction-311 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H5 = C3H8"; + k0 + { + A 2.71e+68; + beta -16.82; + Ta 6574.19; + } + kInf + { + A 9.43e+09; + beta 0; + Ta 0; + } + F + { + alpha 0.1527; + Tsss 291; + Ts 2742; + Tss 7748; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-312 + { + type reversibleArrheniusReaction; + reaction "O + C3H8 = OH + C3H7"; + A 193; + beta 2.68; + Ta 1869.86; + } + un-named-reaction-313 + { + type reversibleArrheniusReaction; + reaction "H + C3H8 = C3H7 + H2"; + A 1320; + beta 2.54; + Ta 3399.56; + } + un-named-reaction-314 + { + type reversibleArrheniusReaction; + reaction "OH + C3H8 = C3H7 + H2O"; + A 31600; + beta 1.8; + Ta 469.981; + } + un-named-reaction-315 + { + type reversibleArrheniusReaction; + reaction "C3H7 + H2O2 = HO2 + C3H8"; + A 0.378; + beta 2.72; + Ta 754.787; + } + un-named-reaction-316 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H8 = C3H7 + CH4"; + A 0.000903; + beta 3.65; + Ta 3599.83; + } + un-named-reaction-317 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H4 = C3H7"; + k0 + { + A 3e+57; + beta -14.6; + Ta 9142.98; + } + kInf + { + A 2550; + beta 1.6; + Ta 2868.19; + } + F + { + alpha 0.1894; + Tsss 277; + Ts 8748; + Tss 7891; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-318 + { + type reversibleArrheniusReaction; + reaction "O + C3H7 = C2H5 + CH2O"; + A 9.64e+10; + beta 0; + Ta 0; + } + un-named-reaction-319 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + C3H7 = C3H8"; + k0 + { + A 4.42e+55; + beta -13.545; + Ta 5714.74; + } + kInf + { + A 3.613e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.315; + Tsss 369; + Ts 3285; + Tss 6667; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-320 + { + type reversibleArrheniusReaction; + reaction "H + C3H7 = CH3 + C2H5"; + A 4060; + beta 2.19; + Ta 447.84; + } + un-named-reaction-321 + { + type reversibleArrheniusReaction; + reaction "OH + C3H7 = C2H5 + CH2OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-322 + { + type reversibleArrheniusReaction; + reaction "HO2 + C3H7 = O2 + C3H8"; + A 2.55e+07; + beta 0.255; + Ta -474.509; + } + un-named-reaction-323 + { + type irreversibleArrheniusReaction; + reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-324 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H7 = 2C2H5"; + A 1.927e+10; + beta -0.32; + Ta 0; + } +} diff --git a/testApp/onedim/constant/GRI30/insertTranlib.py b/testApp/onedim/constant/GRI30/insertTranlib.py new file mode 100644 index 0000000..a25fb5e --- /dev/null +++ b/testApp/onedim/constant/GRI30/insertTranlib.py @@ -0,0 +1,31 @@ +import os +import sys +import argparse + + +parser = argparse.ArgumentParser(description='Optional app description') + +# Switch +parser.add_argument('--overwrite', action='store_true', + help='write to transport file') + +args = parser.parse_args() + +print args.overwrite + + +foamTranFile = "transport30.foam" + +with open("transport.dat") as tranlibFile: + for line in tranlibFile: + name = line[:19].strip(" ") + params = "( {} );".format(line[19:70]) + checkCmd = 'foamDictionary -entry "{}" ' + foamTranFile + ' &> /dev/null' + dictCmd = 'foamDictionary -entry "{}.transport.tranlib" -set "{}" ' + foamTranFile + ' &> /dev/null' + if os.system(checkCmd.format(name)) == 0: + res = os.system(dictCmd.format(name, params)) + if res != 0: + print "Error! processing ", name + exit(-1) + + diff --git a/testApp/onedim/constant/GRI30/thermo30.dat b/testApp/onedim/constant/GRI30/thermo30.dat new file mode 100644 index 0000000..77f94a8 --- /dev/null +++ b/testApp/onedim/constant/GRI30/thermo30.dat @@ -0,0 +1,222 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 +CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 +CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 +CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 +CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1 + 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 +-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 + 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 +CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1 + 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 +-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 + 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 +HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1 + 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 + 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 +-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 +CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1 + 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 +-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 +-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 +CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1 + 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 +-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 +-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4 +CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1 + 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 + 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 +-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 +CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1 + 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 +-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 +-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 +C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1 + 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 + 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 + 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+ Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.76675 0.00289151 -1.04166e-06 1.68426e-10 -1.00919e-14 28650.7 4.47051 ); + lowCpCoeffs ( 4.34469 -0.00484971 2.00595e-05 -2.17265e-08 7.94695e-12 28792 2.97794 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 71.4 3.798 0 0 1 ); + } +} + +N2O +{ + specie + { + nMoles 1; + molWeight 44.0128; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 4.82307 0.00262703 -9.58509e-07 1.60007e-10 -9.77523e-15 8073.4 -2.20172 ); + lowCpCoeffs ( 2.25715 0.0113047 -1.36713e-05 9.68198e-09 -2.93072e-12 8741.77 10.758 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 232.4 3.828 0 0 1 ); + } +} + +CH2(S) +{ + specie + { + nMoles 1; + molWeight 14.0271; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.29204 0.00465589 -2.01192e-06 4.17906e-10 -3.39716e-14 50926 8.6265 ); + lowCpCoeffs ( 4.1986 -0.00236661 8.23296e-06 -6.68816e-09 1.94315e-12 50496.8 -0.769119 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 144 3.8 0 0 0 ); + } +} + +O2 +{ + specie + { + nMoles 1; + molWeight 31.9988; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.28254 0.00148309 -7.57967e-07 2.09471e-10 -2.16718e-14 -1088.46 5.45323 ); + lowCpCoeffs ( 3.78246 -0.00299673 9.8473e-06 -9.6813e-09 3.24373e-12 -1063.94 3.65768 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 107.4 3.458 0 1.6 3.8 ); + } +} + +CH2CHO +{ + specie + { + nMoles 1; + molWeight 43.0456; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 5.97567 0.00813059 -2.74362e-06 4.0703e-10 -2.17602e-14 490.322 -5.04525 ); + lowCpCoeffs ( 3.40906 0.0107386 1.89149e-06 -7.15858e-09 2.86738e-12 1521.48 9.55829 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 436 3.97 0 0 2 ); + } +} + +HNCO +{ + specie + { + nMoles 1; + molWeight 43.0252; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1478; + highCpCoeffs ( 6.22395 0.00317864 -1.09379e-06 1.70735e-10 -9.95022e-15 -16659.9 -8.38225 ); + lowCpCoeffs ( 3.63096 0.00730282 -2.2805e-06 -6.61271e-10 3.62236e-13 -15587.4 6.19458 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 232.4 3.828 0 0 1 ); + } +} + +HCCO +{ + specie + { + nMoles 1; + molWeight 41.0297; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 4000; + Tcommon 1000; + highCpCoeffs ( 5.62821 0.00408534 -1.59345e-06 2.86261e-10 -1.94078e-14 19327.2 -3.93026 ); + lowCpCoeffs ( 2.25172 0.017655 -2.37291e-05 1.72758e-08 -5.06648e-12 20059.4 12.4904 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 150 2.5 0 0 1 ); + } +} + +H2 +{ + specie + { + nMoles 1; + molWeight 2.01594; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.33728 -4.94025e-05 4.99457e-07 -1.79566e-10 2.00255e-14 -950.159 -3.20502 ); + lowCpCoeffs ( 2.34433 0.00798052 -1.94782e-05 2.01572e-08 -7.37612e-12 -917.935 0.68301 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 38 2.92 0 0.79 280 ); + } +} + +NO2 +{ + specie + { + nMoles 1; + molWeight 46.0055; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 4.88475 0.0021724 -8.28069e-07 1.57475e-10 -1.05109e-14 2316.5 -0.117417 ); + lowCpCoeffs ( 3.94403 -0.00158543 1.66578e-05 -2.04754e-08 7.83506e-12 2896.62 6.31199 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 200 3.5 0 0 1 ); + } +} + +CH4 +{ + specie + { + nMoles 1; + molWeight 16.043; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 0.0748515 0.0133909 -5.73286e-06 1.22293e-09 -1.01815e-13 -9468.34 18.4373 ); + lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84743e-08 1.66694e-11 -10246.6 -4.6413 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 141.4 3.746 0 2.6 13 ); + } +} + +C +{ + specie + { + nMoles 1; + molWeight 12.0112; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.49267 4.79889e-05 -7.24335e-08 3.74291e-11 -4.87278e-15 85451.3 4.8015 ); + lowCpCoeffs ( 2.55424 -0.000321538 7.33792e-07 -7.32235e-10 2.66521e-13 85443.9 4.53131 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 0 71.4 3.298 0 0 0 ); + } +} + +HO2 +{ + specie + { + nMoles 1; + molWeight 33.0068; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.01721 0.00223982 -6.33658e-07 1.14246e-10 -1.07909e-14 111.857 3.7851 ); + lowCpCoeffs ( 4.3018 -0.00474912 2.11583e-05 -2.42764e-08 9.29225e-12 294.808 3.71666 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 107.4 3.458 0 0 1 ); + } +} + +CH3CHO +{ + specie + { + nMoles 1; + molWeight 44.0536; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 5.40411 0.0117231 -4.22631e-06 6.83725e-10 -4.09849e-14 -22593.1 -3.48079 ); + lowCpCoeffs ( 4.72946 -0.00319329 4.75349e-05 -5.74586e-08 2.19311e-11 -21572.9 4.10302 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 436 3.97 0 0 2 ); + } +} + +C3H7 +{ + specie + { + nMoles 1; + molWeight 43.0892; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 7.7027 0.0160442 -5.28332e-06 7.62986e-10 -3.93923e-14 8298.43 -15.4802 ); + lowCpCoeffs ( 1.05155 0.025992 2.38005e-06 -1.96096e-08 9.37325e-12 10631.9 21.1226 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 266.8 4.982 0 0 1 ); + } +} + +CH3OH +{ + specie + { + nMoles 1; + molWeight 32.0424; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.78971 0.0140938 -6.36501e-06 1.38171e-09 -1.1706e-13 -25374.9 14.5024 ); + lowCpCoeffs ( 5.7154 -0.0152309 6.52441e-05 -7.10807e-08 2.61353e-11 -25642.8 -1.5041 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 481.8 3.626 0 0 1 ); + } +} + +CH2O +{ + specie + { + nMoles 1; + molWeight 30.0265; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.76069 0.0092 -4.42259e-06 1.00641e-09 -8.83856e-14 -13995.8 13.6563 ); + lowCpCoeffs ( 4.79372 -0.00990833 3.7322e-05 -3.79285e-08 1.31773e-11 -14309 0.602813 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 498 3.59 0 0 2 ); + } +} + +CO +{ + specie + { + nMoles 1; + molWeight 28.0106; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.71519 0.00206253 -9.98826e-07 2.30053e-10 -2.03648e-14 -14151.9 7.81869 ); + lowCpCoeffs ( 3.57953 -0.000610354 1.01681e-06 9.07006e-10 -9.04424e-13 -14344.1 3.50841 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 98.1 3.65 0 1.95 1.8 ); + } +} + +CH3O +{ + specie + { + nMoles 1; + molWeight 31.0345; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 3000; + Tcommon 1000; + highCpCoeffs ( 3.7708 0.0078715 -2.65638e-06 3.94443e-10 -2.11262e-14 127.833 2.92957 ); + lowCpCoeffs ( 2.1062 0.0072166 5.33847e-06 -7.37764e-09 2.07561e-12 978.601 13.1522 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 417 3.69 1.7 0 2 ); + } +} + +O +{ + specie + { + nMoles 1; + molWeight 15.9994; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.56942 -8.59741e-05 4.19485e-08 -1.00178e-11 1.22834e-15 29217.6 4.78434 ); + lowCpCoeffs ( 3.16827 -0.00327932 6.64306e-06 -6.12807e-09 2.11266e-12 29122.3 2.05193 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 0 80 2.75 0 0 0 ); + } +} + +HCNN +{ + specie + { + nMoles 1; + molWeight 41.0325; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 5.89464 0.0039896 -1.59824e-06 2.92494e-10 -2.00947e-14 53452.9 -5.10305 ); + lowCpCoeffs ( 2.52432 0.0159606 -1.88164e-05 1.21255e-08 -3.23574e-12 54262 11.6759 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 150 2.5 0 0 1 ); + } +} + +NCO +{ + specie + { + nMoles 1; + molWeight 42.0173; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 5.15218 0.00230518 -8.80332e-07 1.47891e-10 -9.0978e-15 14004.1 -2.54427 ); + lowCpCoeffs ( 2.82693 0.00880517 -8.38661e-06 4.8017e-09 -1.33136e-12 14682.5 9.55046 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 232.4 3.828 0 0 1 ); + } +} + +CH2 +{ + specie + { + nMoles 1; + molWeight 14.0271; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.8741 0.00365639 -1.40895e-06 2.6018e-10 -1.87728e-14 46263.6 6.17119 ); + lowCpCoeffs ( 3.76268 0.000968872 2.7949e-06 -3.85091e-09 1.68742e-12 46004 1.56253 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 144 3.8 0 0 0 ); + } +} + +HCNO +{ + specie + { + nMoles 1; + molWeight 43.0252; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1382; + highCpCoeffs ( 6.5986 0.00302779 -1.07704e-06 1.71667e-10 -1.01439e-14 17966.1 -10.3307 ); + lowCpCoeffs ( 2.64728 0.0127505 -1.04794e-05 4.41433e-09 -7.57521e-13 19299 10.7333 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 232.4 3.828 0 0 1 ); + } +} + +NH2 +{ + specie + { + nMoles 1; + molWeight 16.0226; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.83474 0.00320731 -9.33908e-07 1.3703e-10 -7.92061e-15 22172 6.52042 ); + lowCpCoeffs ( 4.204 -0.00210614 7.10683e-06 -5.61152e-09 1.64407e-12 21885.9 -0.141842 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 80 2.65 0 2.26 4 ); + } +} + +H2O +{ + specie + { + nMoles 1; + molWeight 18.0153; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.03399 0.00217692 -1.64073e-07 -9.7042e-11 1.68201e-14 -30004.3 4.96677 ); + lowCpCoeffs ( 4.19864 -0.00203643 6.5204e-06 -5.48797e-09 1.77198e-12 -30293.7 -0.849032 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 2 572.4 2.605 1.844 0 4 ); + } +} + +NH +{ + specie + { + nMoles 1; + molWeight 15.0147; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.78369 0.00132984 -4.2478e-07 7.83485e-11 -5.50445e-15 42120.8 5.74078 ); + lowCpCoeffs ( 3.49291 0.000311792 -1.48905e-06 2.48164e-09 -1.0357e-12 41880.6 1.84833 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 80 2.65 0 0 4 ); + } +} + +H +{ + specie + { + nMoles 1; + molWeight 1.00797; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.5 -2.30843e-11 1.61562e-14 -4.73515e-18 4.98197e-22 25473.7 -0.446683 ); + lowCpCoeffs ( 2.5 7.05333e-13 -1.99592e-15 2.30082e-18 -9.27732e-22 25473.7 -0.446683 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 0 145 2.05 0 0 0 ); + } +} + +AR +{ + specie + { + nMoles 1; + molWeight 39.948; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 0 136.5 3.33 0 0 0 ); + } +} + +NO +{ + specie + { + nMoles 1; + molWeight 30.0061; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.26061 0.0011911 -4.2917e-07 6.94577e-11 -4.03361e-15 9920.97 6.3693 ); + lowCpCoeffs ( 4.21848 -0.00463898 1.1041e-05 -9.33614e-09 2.80358e-12 9844.62 2.28085 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 97.53 3.621 0 1.76 4 ); + } +} + +CH +{ + specie + { + nMoles 1; + molWeight 13.0191; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + tranlib ( 1 80 2.75 0 0 0 ); + } +} + + +// ************************************************************************* // diff --git a/testApp/onedim/constant/chemistryProperties b/testApp/onedim/constant/chemistryProperties new file mode 100644 index 0000000..fcc8ac3 --- /dev/null +++ b/testApp/onedim/constant/chemistryProperties @@ -0,0 +1,42 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object chemistryProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +chemistryType +{ + chemistrySolver ode; + chemistryThermo psi; +} + +chemistry on; + +initialChemicalTimeStep 1e-7; + +EulerImplicitCoeffs +{ + cTauChem 1; + equilibriumRateLimiter off; +} + +odeCoeffs +{ + solver seulex; + absTol 1e-12; + relTol 1e-1; +} + + +// ************************************************************************* // diff --git a/testApp/onedim/constant/initialConditions b/testApp/onedim/constant/initialConditions new file mode 100644 index 0000000..7d3992f --- /dev/null +++ b/testApp/onedim/constant/initialConditions @@ -0,0 +1,35 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object initialConditions; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +constantProperty pressure; + +fractionBasis mole; + +fractions +{ + CH4 0.5; + N2 3.76; + O2 1; +} + +p 101325; + +T 300; + +Tl 300; + +// ************************************************************************* // diff --git a/testApp/onedim/constant/thermophysicalProperties b/testApp/onedim/constant/thermophysicalProperties new file mode 100644 index 0000000..cf31c71 --- /dev/null +++ b/testApp/onedim/constant/thermophysicalProperties @@ -0,0 +1,38 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object thermophysicalProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +thermoType +{ + type hePsiThermo; + mixture reactingMixture; + transport sutherland; + thermo janaf; + energy sensibleEnthalpy; + equationOfState perfectGas; + specie specie; +} + +chemistryReader foamChemistryReader; + +foamChemistryFile "$FOAM_CASE/constant/GRI30/grimech30.foam"; + +foamChemistryThermoFile "$FOAM_CASE/constant/GRI30/thermo30.foam"; + +foamTransportFile "$FOAM_CASE/constant/GRI30/transport30.foam"; + + +// ************************************************************************* // diff --git a/testApp/onedim/system/controlDict b/testApp/onedim/system/controlDict new file mode 100644 index 0000000..4bcc185 --- /dev/null +++ b/testApp/onedim/system/controlDict @@ -0,0 +1,55 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object controlDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +application chemFoam; + +startFrom startTime; + +startTime 0; + +stopAt endTime; + +endTime 0.07; + +deltaT 1e-05; + +maxDeltaT 1e-4; + +adjustTimeStep on; + +writeControl adjustableRunTime; + +writeInterval 0.01; + +purgeWrite 0; + +writeFormat ascii; + +writeCompression uncompressed; + +timeFormat general; + +timePrecision 6; + +runTimeModifiable yes; + +DebugSwitches +{ + SolverPerformance 0; +} + +// ************************************************************************* // diff --git a/testApp/onedim/system/fvSchemes b/testApp/onedim/system/fvSchemes new file mode 100644 index 0000000..ea20de0 --- /dev/null +++ b/testApp/onedim/system/fvSchemes @@ -0,0 +1,32 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSchemes; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +ddtSchemes +{ + default Euler; +} + +gradSchemes +{} + +divSchemes +{} + +laplacianSchemes +{} + +// ************************************************************************* // diff --git a/testApp/onedim/system/fvSolution b/testApp/onedim/system/fvSolution new file mode 100644 index 0000000..3d989a2 --- /dev/null +++ b/testApp/onedim/system/fvSolution @@ -0,0 +1,30 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSolution; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +solvers +{ + Yi + { + solver PBiCG; + preconditioner DILU; + tolerance 1e-12; + relTol 0; + } +} + + +// ************************************************************************* // diff --git a/testApp/readInitialConditions.H b/testApp/readInitialConditions.H index 8e340a7..4396268 100644 --- a/testApp/readInitialConditions.H +++ b/testApp/readInitialConditions.H @@ -14,6 +14,16 @@ << fractionBasis << abort(FatalError); } + scalar Tl = readScalar(initialConditions.lookup("Tl")); + scalar Tu = initialConditions.lookupOrDefault("Tu", Tl); + label Tn = initialConditions.lookupOrDefault