diff --git a/GRI30-Prager/grimech30.cti b/GRI30-Prager/grimech30.cti index be8bfea..3c310b6 100644 --- a/GRI30-Prager/grimech30.cti +++ b/GRI30-Prager/grimech30.cti @@ -19,7 +19,7 @@ ideal_gas(name='gas', HCNN HCNO HOCN HNCO NCO N2 AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- - CH3CO CHO3-""", + CH3CO CHO3- C2H5OH""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) @@ -172,7 +172,7 @@ species(name=u'C', note=u'L11/88') species(name=u'CH', - atoms='H:1 C:1', + atoms='C:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, @@ -187,7 +187,7 @@ species(name=u'CH', note=u'TPIS79') species(name=u'CH2', - atoms='H:2 C:1', + atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, @@ -202,7 +202,7 @@ species(name=u'CH2', note=u'LS/93') species(name=u'CH2(S)', - atoms='H:2 C:1', + atoms='C:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, @@ -217,7 +217,7 @@ species(name=u'CH2(S)', note=u'LS/93') species(name=u'CH3', - atoms='H:3 C:1', + atoms='C:1 H:3', thermo=(NASA([200.00, 1000.00], [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, @@ -232,7 +232,7 @@ species(name=u'CH3', note=u'L11/89') species(name=u'CH4', - atoms='H:4 C:1', + atoms='C:1 H:4', thermo=(NASA([200.00, 1000.00], [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, @@ -283,7 +283,7 @@ species(name=u'CO2', note=u'L7/88') species(name=u'HCO', - atoms='H:1 C:1 O:1', + atoms='C:1 H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, @@ -298,7 +298,7 @@ species(name=u'HCO', note=u'L12/89') species(name=u'CH2O', - atoms='H:2 C:1 O:1', + atoms='C:1 H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, @@ -314,7 +314,7 @@ species(name=u'CH2O', note=u'L8/88') species(name=u'CH2OH', - atoms='H:3 C:1 O:1', + atoms='C:1 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06, -1.04532012E-08, 4.36967278E-12, -3.19391367E+03, @@ -331,7 +331,7 @@ species(name=u'CH2OH', note=u'GUNL93') species(name=u'CH3O', - atoms='H:3 C:1 O:1', + atoms='C:1 H:3 O:1', thermo=(NASA([300.00, 1000.00], [ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06, -7.37763600E-09, 2.07561000E-12, 9.78601100E+02, @@ -348,7 +348,7 @@ species(name=u'CH3O', note=u'121686') species(name=u'CH3OH', - atoms='H:4 C:1 O:1', + atoms='C:1 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, @@ -364,7 +364,7 @@ species(name=u'CH3OH', note=u'L8/88') species(name=u'C2H', - atoms='H:1 C:2', + atoms='C:2 H:1', thermo=(NASA([200.00, 1000.00], [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, @@ -380,7 +380,7 @@ species(name=u'C2H', note=u'L1/91') species(name=u'C2H2', - atoms='H:2 C:2', + atoms='C:2 H:2', thermo=(NASA([200.00, 1000.00], [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, @@ -396,7 +396,7 @@ species(name=u'C2H2', note=u'L1/91') species(name=u'C2H3', - atoms='H:3 C:2', + atoms='C:2 H:3', thermo=(NASA([200.00, 1000.00], [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, @@ -412,7 +412,7 @@ species(name=u'C2H3', note=u'L2/92') species(name=u'C2H4', - atoms='H:4 C:2', + atoms='C:2 H:4', thermo=(NASA([200.00, 1000.00], [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, @@ -428,7 +428,7 @@ species(name=u'C2H4', note=u'L1/91') species(name=u'C2H5', - atoms='H:5 C:2', + atoms='C:2 H:5', thermo=(NASA([200.00, 1000.00], [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, @@ -444,7 +444,7 @@ species(name=u'C2H5', note=u'L12/92') species(name=u'C2H6', - atoms='H:6 C:2', + atoms='C:2 H:6', thermo=(NASA([200.00, 1000.00], [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, @@ -460,7 +460,7 @@ species(name=u'C2H6', note=u'L8/88') species(name=u'HCCO', - atoms='H:1 C:2 O:1', + atoms='C:2 H:1 O:1', thermo=(NASA([300.00, 1000.00], [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, @@ -476,7 +476,7 @@ species(name=u'HCCO', note=u'SRIC91') species(name=u'CH2CO', - atoms='H:2 C:2 O:1', + atoms='C:2 H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, 9.34397568E-09, -2.01457615E-12, -7.04291804E+03, @@ -492,7 +492,7 @@ species(name=u'CH2CO', note=u'L5/90') species(name=u'HCCOH', - atoms='H:2 C:2 O:1', + atoms='C:2 H:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05, 4.31371310E-08, -1.40145940E-11, 8.03161430E+03, @@ -589,7 +589,7 @@ species(name=u'NNH', note=u'T07/93') species(name=u'NO', - atoms='O:1 N:1', + atoms='N:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.21847630E+00, -4.63897600E-03, 1.10410220E-05, -9.33613540E-09, 2.80357700E-12, 9.84462300E+03, @@ -606,7 +606,7 @@ species(name=u'NO', note=u'RUS78') species(name=u'NO2', - atoms='O:2 N:1', + atoms='N:1 O:2', thermo=(NASA([200.00, 1000.00], [ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05, -2.04754260E-08, 7.83505640E-12, 2.89661790E+03, @@ -622,7 +622,7 @@ species(name=u'NO2', note=u'L7/88') species(name=u'N2O', - atoms='O:1 N:2', + atoms='N:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05, 9.68198060E-09, -2.93071820E-12, 8.74177440E+03, @@ -638,7 +638,7 @@ species(name=u'N2O', note=u'L7/88') species(name=u'HNO', - atoms='H:1 O:1 N:1', + atoms='H:1 N:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05, -1.71370940E-08, 5.54545730E-12, 1.15482970E+04, @@ -670,7 +670,7 @@ species(name=u'CN', note=u'HBH92') species(name=u'HCN', - atoms='H:1 C:1 N:1', + atoms='C:1 H:1 N:1', thermo=(NASA([200.00, 1000.00], [ 2.25898860E+00, 1.00511700E-02, -1.33517630E-05, 1.00923490E-08, -3.00890280E-12, 1.47126330E+04, @@ -686,7 +686,7 @@ species(name=u'HCN', note=u'GRI/98') species(name=u'H2CN', - atoms='H:2 C:1 N:1', + atoms='C:1 H:2 N:1', thermo=(NASA([300.00, 1000.00], [ 2.85166100E+00, 5.69523310E-03, 1.07114000E-06, -1.62261200E-09, -2.35110810E-13, 2.86378200E+04, @@ -702,7 +702,7 @@ species(name=u'H2CN', note=u'41687') species(name=u'HCNN', - atoms='H:1 C:1 N:2', + atoms='C:1 H:1 N:2', thermo=(NASA([300.00, 1000.00], [ 2.52431940E+00, 1.59606190E-02, -1.88163540E-05, 1.21255400E-08, -3.23573780E-12, 5.42619840E+04, @@ -718,7 +718,7 @@ species(name=u'HCNN', note=u'SRI/94') species(name=u'HCNO', - atoms='H:1 C:1 O:1 N:1', + atoms='C:1 H:1 N:1 O:1', thermo=(NASA([300.00, 1382.00], [ 2.64727989E+00, 1.27505342E-02, -1.04794236E-05, 4.41432836E-09, -7.57521466E-13, 1.92990252E+04, @@ -734,7 +734,7 @@ species(name=u'HCNO', note=u'BDEA94') species(name=u'HOCN', - atoms='H:1 C:1 O:1 N:1', + atoms='C:1 H:1 N:1 O:1', thermo=(NASA([300.00, 1368.00], [ 3.78604952E+00, 6.88667922E-03, -3.21487864E-06, 5.17195767E-10, 1.19360788E-14, -2.82698400E+03, @@ -750,7 +750,7 @@ species(name=u'HOCN', note=u'BDEA94') species(name=u'HNCO', - atoms='H:1 C:1 O:1 N:1', + atoms='C:1 H:1 N:1 O:1', thermo=(NASA([300.00, 1478.00], [ 3.63096317E+00, 7.30282357E-03, -2.28050003E-06, -6.61271298E-10, 3.62235752E-13, -1.55873636E+04, @@ -766,7 +766,7 @@ species(name=u'HNCO', note=u'BDEA94') species(name=u'NCO', - atoms='C:1 O:1 N:1', + atoms='C:1 N:1 O:1', thermo=(NASA([200.00, 1000.00], [ 2.82693080E+00, 8.80516880E-03, -8.38661340E-06, 4.80169640E-09, -1.33135950E-12, 1.46824770E+04, @@ -814,7 +814,7 @@ species(name=u'AR', note=u'120186') species(name=u'C3H7', - atoms='H:7 C:3', + atoms='C:3 H:7', thermo=(NASA([300.00, 1000.00], [ 1.05155180E+00, 2.59919800E-02, 2.38005400E-06, -1.96095690E-08, 9.37324700E-12, 1.06318630E+04, @@ -830,7 +830,7 @@ species(name=u'C3H7', note=u'L9/84') species(name=u'C3H8', - atoms='H:8 C:3', + atoms='C:3 H:8', thermo=(NASA([300.00, 1000.00], [ 9.33553810E-01, 2.64245790E-02, 6.10597270E-06, -2.19774990E-08, 9.51492530E-12, -1.39585200E+04, @@ -846,7 +846,7 @@ species(name=u'C3H8', note=u'L4/85') species(name=u'CH2CHO', - atoms='H:3 C:2 O:1', + atoms='C:2 H:3 O:1', thermo=(NASA([300.00, 1000.00], [ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06, -7.15858300E-09, 2.86738500E-12, 1.52147660E+03, @@ -862,7 +862,7 @@ species(name=u'CH2CHO', note=u'SAND86') species(name=u'CH3CHO', - atoms='H:4 C:2 O:1', + atoms='C:2 H:4 O:1', thermo=(NASA([200.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, @@ -878,7 +878,7 @@ species(name=u'CH3CHO', note=u'L8/88') species(name=u'HCO+', - atoms='H:1 C:1 E:-1 O:1', + atoms='C:1 E:-1 H:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, 2.11893880E-10, -1.37041500E-14, 9.88840780E+04, @@ -893,7 +893,7 @@ species(name=u'HCO+', note=u'SAND86') species(name=u'H3O+', - atoms='H:3 E:-1 O:1', + atoms='E:-1 H:3 O:1', thermo=(NASA([298.15, 1000.00], [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, 2.73577439E-10, -1.54093985E-14, 7.09729113E+04, @@ -925,7 +925,7 @@ species(name=u'E-', note=u'SAND86') species(name=u'C2H3O+', - atoms='H:3 C:2 E:-1 O:1', + atoms='C:2 E:-1 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, 7.78648320E+04, @@ -940,7 +940,7 @@ species(name=u'C2H3O+', rot_relax=1.0)) species(name=u'CH5O+', - atoms='H:5 C:1 E:-1 O:1', + atoms='C:1 E:-1 H:5 O:1', thermo=(NASA([300.00, 1000.00], [ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06, -8.79319400E-09, 2.39057000E-12, 6.93354670E+04, @@ -972,7 +972,7 @@ species(name=u'O2-', rot_relax=3.8)) species(name=u'OH-', - atoms='H:1 E:1 O:1', + atoms='E:1 H:1 O:1', thermo=(NASA([298.15, 1000.00], [ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06, 2.37365946E-09, -8.55103755E-13, -1.82613086E+04, @@ -1002,7 +1002,7 @@ species(name=u'CO3-', rot_relax=2.0)) species(name=u'CHO2-', - atoms='H:1 C:1 E:1 O:2', + atoms='C:1 E:1 H:1 O:2', thermo=(NASA([298.15, 1000.00], [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, @@ -1034,7 +1034,7 @@ species(name=u'O-', note=u'RUS89') species(name=u'CH3CO', - atoms='H:3 C:2 O:1', + atoms='C:2 H:3 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, @@ -1049,7 +1049,7 @@ species(name=u'CH3CO', rot_relax=2.0)) species(name=u'CHO3-', - atoms='H:1 C:1 E:1 O:3', + atoms='C:1 E:1 H:1 O:3', thermo=(NASA([150.00, 244.14], [ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04, -2.23146170E-06, 2.62892210E-09, -9.11940140E+04, @@ -1063,17 +1063,35 @@ species(name=u'CHO3-', well_depth=436.0, rot_relax=2.0)) +species(name=u'C2H5OH', + atoms='C:2 H:6 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05, + -8.86547960E-08, 3.51688350E-11, -2.99961320E+04, + 4.80185450E+00]), + NASA([1000.00, 6000.00], + [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06, + 8.62250110E-10, -5.12897870E-14, -3.15256210E+04, + -9.47302020E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.69, + polar=5.11, + rot_relax=2.0), + note=u'L8/88') + #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], - efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.83 C2H6:3.0 CH4:2.0 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4') # Reaction 2 three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 3 reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) @@ -1106,7 +1124,7 @@ reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) falloff_reaction('O + CO (+ M) <=> CO2 (+ M)', kf=[1.800000e+10, 0.0, 2385.0], kf0=[6.020000e+14, 0.0, 3000.0], - efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0') + efficiencies='AR:0.5 C2H6:3.0 CH4:2.0 CO:1.5 CO2:3.5 H2:2.0 H2O:6.0 O2:6.0') # Reaction 13 reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) @@ -1170,7 +1188,7 @@ reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) # Reaction 33 three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], - efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0') + efficiencies='AR:0.0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0.0 N2:0.0 O2:0.0') # Reaction 34 reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) @@ -1189,7 +1207,7 @@ reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) # Reaction 39 three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], - efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.63 C2H6:3.0 CH4:2.0 CO2:0.0 H2:0.0 H2O:0.0') # Reaction 40 reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) @@ -1202,7 +1220,7 @@ reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) # Reaction 43 three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], - efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') + efficiencies='AR:0.38 C2H6:3.0 CH4:2.0 H2:0.73 H2O:3.65') # Reaction 44 reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) @@ -1226,7 +1244,7 @@ reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0]) falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', kf=[6.000000e+14, 0.0, 0.0], kf0=[1.040000e+26, -2.76, 1600.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) # Reaction 51 @@ -1236,7 +1254,7 @@ reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0]) falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', kf=[1.390000e+16, -0.534, 536.0], kf0=[2.620000e+33, -4.76, 2440.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:3.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # Reaction 53 @@ -1246,7 +1264,7 @@ reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[2.470000e+24, -2.57, 425.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # Reaction 55 @@ -1256,14 +1274,14 @@ reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0]) falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # Reaction 57 falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)', kf=[5.400000e+11, 0.454, 2600.0], kf0=[2.200000e+30, -4.8, 5560.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) # Reaction 58 @@ -1273,7 +1291,7 @@ reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)', kf=[1.055000e+12, 0.5, 86.0], kf0=[4.360000e+31, -4.65, 5080.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0)) # Reaction 60 @@ -1289,7 +1307,7 @@ reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0]) falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)', kf=[2.430000e+12, 0.515, 50.0], kf0=[4.660000e+41, -7.44, 14080.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) # Reaction 64 @@ -1314,21 +1332,21 @@ reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, -1.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) # Reaction 71 falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)', kf=[5.600000e+12, 0.0, 2400.0], kf0=[3.800000e+40, -7.27, 7220.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0)) # Reaction 72 falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # Reaction 73 @@ -1338,7 +1356,7 @@ reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0]) falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)', kf=[5.400000e+11, 0.454, 1820.0], kf0=[6.000000e+41, -7.62, 6970.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0)) # Reaction 75 @@ -1348,7 +1366,7 @@ reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0]) falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) # Reaction 77 @@ -1373,7 +1391,7 @@ reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84350.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # Reaction 84 @@ -1383,7 +1401,7 @@ reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=[7.400000e+13, -0.37, 0.0], kf0=[2.300000e+18, -0.9, -1700.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) # Reaction 86 @@ -1420,7 +1438,7 @@ reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)', kf=[2.790000e+18, -1.43, 1330.0], kf0=[4.000000e+36, -5.92, 3140.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) # Reaction 96 @@ -1534,7 +1552,7 @@ reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0]) falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[2.690000e+28, -3.74, 1936.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) # Reaction 132 @@ -1565,7 +1583,7 @@ reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.0], kf0=[2.690000e+33, -5.11, 7095.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # Reaction 141 @@ -1590,7 +1608,7 @@ reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', kf=[4.820000e+17, -1.16, 1145.0], kf0=[1.880000e+38, -6.36, 5040.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) # Reaction 148 @@ -1627,7 +1645,7 @@ reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', kf=[6.770000e+16, -1.18, 654.0], kf0=[3.400000e+41, -7.03, 2762.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0)) # Reaction 159 @@ -1656,7 +1674,7 @@ reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0]) # Reaction 167 three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0') + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:0.0') # Reaction 168 reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) @@ -1680,7 +1698,7 @@ reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', kf=[8.000000e+12, 0.44, 86770.0], kf0=[1.580000e+51, -9.3, 97800.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) # Reaction 175 @@ -1717,14 +1735,14 @@ reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', kf=[7.910000e+10, 0.0, 56020.0], kf0=[6.370000e+14, 0.0, 56640.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.625 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 186 reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) # Reaction 187 three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 188 reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) @@ -1779,7 +1797,7 @@ reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) # Reaction 205 three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 206 reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) @@ -1801,7 +1819,7 @@ reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0]) # Reaction 212 three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 213 reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) @@ -1847,7 +1865,7 @@ reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) # Reaction 227 three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 228 reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) @@ -1857,7 +1875,7 @@ reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) # Reaction 230 three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 231 reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) @@ -1881,7 +1899,7 @@ reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)', kf=[3.300000e+13, 0.0, 0.0], kf0=[1.400000e+26, -3.4, 1900.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 238 reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) @@ -1896,7 +1914,7 @@ reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)', kf=[3.100000e+12, 0.15, 0.0], kf0=[1.300000e+25, -3.16, 740.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0', + efficiencies='AR:1.0 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0)) # Reaction 242 @@ -1982,7 +2000,7 @@ reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) # Reaction 269 three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') # Reaction 270 reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) @@ -2046,7 +2064,7 @@ reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', kf=[1.970000e+12, 0.43, -370.0], kf0=[4.820000e+25, -2.8, 590.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) # Reaction 290 @@ -2095,7 +2113,7 @@ reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0]) falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', kf=[4.865000e+11, 0.422, -1755.0], kf0=[1.012000e+42, -7.63, 3854.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) # Reaction 305 @@ -2123,7 +2141,7 @@ reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', kf=[9.430000e+12, 0.0, 0.0], kf0=[2.710000e+74, -16.82, 13065.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0)) # Reaction 313 @@ -2145,7 +2163,7 @@ reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)', kf=[2.550000e+06, 1.6, 5700.0], kf0=[3.000000e+63, -14.6, 18170.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) # Reaction 319 @@ -2155,7 +2173,7 @@ reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0]) falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)', kf=[3.613000e+13, 0.0, 0.0], kf0=[4.420000e+61, -13.545, 11357.0], - efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) # Reaction 321 @@ -2174,200 +2192,203 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) # Reaction 326 -reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0]) +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.0]) # Reaction 327 reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) # Reaction 328 -reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0]) +reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0]) # Reaction 329 -reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0]) +reaction('HCO+ + C2H5OH <=> H3O+ + CO + C2H4', [6.000000e+14, 0.0, 0.0]) # Reaction 330 -reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0]) +reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0]) # Reaction 331 -reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0]) +reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0]) # Reaction 332 -reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0]) +reaction('H3O+ + E- <=> H2 + OH', [1.253000e+19, -0.5, 0.0]) # Reaction 333 -reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0]) +reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0]) # Reaction 334 -reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0]) +reaction('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0]) # Reaction 335 -reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0]) +reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0]) # Reaction 336 -reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0]) +reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0]) # Reaction 337 -reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0]) +reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0]) # Reaction 338 -reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0]) +reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0]) # Reaction 339 -reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0]) +reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+17, -0.05, 0.0]) # Reaction 340 -reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0]) +reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0]) # Reaction 341 -reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0]) +reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0]) # Reaction 342 -reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0]) +reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0]) # Reaction 343 -reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652]) +reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0]) # Reaction 344 -reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0]) +reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935]) # Reaction 345 -reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0]) +reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0]) # Reaction 346 -reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0]) +reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0]) # Reaction 347 -reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0]) +reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0]) # Reaction 348 -reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0]) +reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0]) # Reaction 349 -reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0]) +reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0]) # Reaction 350 -reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0]) +reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0]) # Reaction 351 -reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0]) +reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0]) # Reaction 352 -reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0]) +reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0]) # Reaction 353 -reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0]) +reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0]) # Reaction 354 -reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0]) +reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0]) # Reaction 355 -reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0]) +reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0]) # Reaction 356 -reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16]) +reaction('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0]) # Reaction 357 -reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0]) +reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.4]) # Reaction 358 -reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0]) +reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0]) # Reaction 359 -reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0]) +reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0]) # Reaction 360 -reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0]) +reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0]) # Reaction 361 -reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0]) +reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0]) # Reaction 362 -reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0]) +reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0]) # Reaction 363 -reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0]) +reaction('O- + CH2O <=> CHO2- + H', [1.307000e+15, 0.0, 0.0]) # Reaction 364 -reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0]) +reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0]) # Reaction 365 -reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0]) +reaction('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0]) # Reaction 366 -reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0]) +reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0]) # Reaction 367 -reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0]) +reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0]) # Reaction 368 -reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0]) +reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0]) # Reaction 369 -reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0]) +reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0]) # Reaction 370 -reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0]) +reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0]) # Reaction 371 -reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0]) +reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0]) # Reaction 372 -reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0]) +reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0]) # Reaction 373 -reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0]) +reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0]) # Reaction 374 -reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0]) +reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0]) # Reaction 375 -reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) +reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0]) # Reaction 376 -reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0]) +reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) # Reaction 377 -reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0]) +reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0]) # Reaction 378 -reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0]) +reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0]) # Reaction 379 -reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) +reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0]) # Reaction 380 -reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0]) +reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) # Reaction 381 -reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0]) +reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0]) # Reaction 382 -reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0]) +reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0]) # Reaction 383 -reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0]) +reaction('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0]) # Reaction 384 -reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0]) +reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4]) # Reaction 385 -reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52]) +reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0]) # Reaction 386 -three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0], - efficiencies='AR:0.35 C:0.0 C2H:0.0 C2H2:0.0 C2H3:0.0 C2H3O+:0.0 C2H4:0.0 C2H5:0.0 C2H6:0.0 C3H7:0.0 C3H8:0.0 CH:0.0 CH2:0.0 CH2(S):0.0 CH2CHO:0.0 CH2CO:0.0 CH2O:0.0 CH2OH:0.0 CH3:0.0 CH3CHO:0.0 CH3CO:0.0 CH3O:0.0 CH3OH:0.0 CH4:3.0 CH5O+:0.0 CHO2-:0.0 CHO3-:0.0 CN:0.0 CO:0.75 CO2:1.5 CO3-:0.0 E-:0.0 H:0.0 H2:1.0 H2CN:0.0 H2O:6.5 H2O2:0.0 H3O+:0.0 HCCO:0.0 HCCOH:0.0 HCN:0.0 HCNN:0.0 HCNO:0.0 HCO:0.0 HCO+:0.0 HNCO:0.0 HNO:0.0 HO2:0.0 HOCN:0.0 N:0.0 N2:0.4 N2O:0.0 NCO:0.0 NH:0.0 NH2:0.0 NH3:0.0 NNH:0.0 NO:0.0 NO2:0.0 O:0.0 O-:0.0 O2:0.4 O2-:0.0 OH:0.0 OH-:0.0') +reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1]) # Reaction 387 -reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0]) +three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+17, 0.0, 0.0], + efficiencies='AR:0.35 C:0.0 C2H:0.0 C2H2:0.0 C2H3:0.0 C2H3O+:0.0 C2H4:0.0 C2H5:0.0 C2H5OH:0.0 C2H6:0.0 C3H7:0.0 C3H8:0.0 CH:0.0 CH2:0.0 CH2(S):0.0 CH2CHO:0.0 CH2CO:0.0 CH2O:0.0 CH2OH:0.0 CH3:0.0 CH3CHO:0.0 CH3CO:0.0 CH3O:0.0 CH3OH:0.0 CH4:3.0 CH5O+:0.0 CHO2-:0.0 CHO3-:0.0 CN:0.0 CO:0.75 CO2:1.5 CO3-:0.0 E-:0.0 H:0.0 H2:1.0 H2CN:0.0 H2O:6.5 H2O2:0.0 H3O+:0.0 HCCO:0.0 HCCOH:0.0 HCN:0.0 HCNN:0.0 HCNO:0.0 HCO:0.0 HCO+:0.0 HNCO:0.0 HNO:0.0 HO2:0.0 HOCN:0.0 N:0.0 N2:0.4 N2O:0.0 NCO:0.0 NH:0.0 NH2:0.0 NH3:0.0 NNH:0.0 NO:0.0 NO2:0.0 O:0.0 O-:0.0 O2:0.4 O2-:0.0 OH:0.0 OH-:0.0') # Reaction 388 -reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0]) +reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0]) # Reaction 389 -reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0]) +reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0]) # Reaction 390 -reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0]) +reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0]) # Reaction 391 -reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0]) +reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0]) + +# Reaction 392 +reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0]) diff --git a/GRI30-Prager/grimech30.dat b/GRI30-Prager/grimech30.dat index 94e0036..1cf5ce2 100644 --- a/GRI30-Prager/grimech30.dat +++ b/GRI30-Prager/grimech30.dat @@ -15,7 +15,7 @@ NH2 NH3 NNH NO NO2 N2O HNO CN HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO -CHO3- +CHO3- C2H5OH END !THERMO ! Insert GRI-Mech thermodynamics here or use in default file @@ -448,67 +448,68 @@ 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 -CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3 -HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00 -HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00 -H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00 -H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00 -H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00 -H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00 -H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00 -HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00 -HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00 -C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00 -H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00 -C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00 -C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00 -HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00 -H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00 -CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00 -CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652 -O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00 -O2- + H <=> HO2 + E- 7.23E14 0.00 0.00 -O2- + OH <=> OH- + O2 6.02E13 0.00 0.00 -O2- + H <=> OH- + O 1.08E15 0.00 0.00 -OH- + O <=> HO2 + E- 1.20E14 0.00 0.00 -OH- + H <=> H2O + E- 1.08E15 0.00 0.00 -OH- + C <=> HCO + E- 3.00E14 0.00 0.00 -OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00 -OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00 -CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00 -CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00 -CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00 -OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16 -O- + C <=> CO + E- 3.01E14 0.00 0.00 -O- + H2 <=> OH- + H 1.99E13 0.00 0.00 -O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00 -O- + H2O <=> OH- + OH 8.43E14 0.00 0.00 -O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00 -O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00 -O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00 -O- + H <=> OH + E- 3.01E14 0.00 0.00 -O- + H2 <=> H2O + E- 4.22E14 0.00 0.00 -O- + CH <=> HCO + E- 3.01E14 0.00 0.00 -O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00 -O- + CO <=> CO2 + E- 3.91E14 0.00 0.00 -O- + O <=> O2 + E- 8.43E13 0.00 0.00 -O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00 -O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00 -O2- + O <=> O- + O2 1.99E14 0.00 0.00 -O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00 -O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00 -O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00 -O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00 -O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00 -O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00 -O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00 -CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00 -CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00 -O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00 -O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3 -O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00 -O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52 -E- + OH + M <=> OH- + M 1.09E17 0.00 0.00 +CH + O <=> HCO+ + E- 2.512E11 0.00 1.701E3 +HCO+ + E- <=> CO + H 7.400E18 -0.68 0.00 +HCO+ + H2O <=> H3O+ + CO 1.506E15 0.00 0.00 +HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00 +H3O+ + E- <=> H2O + H 2.291E18 -0.50 0.00 +H3O+ + E- <=> OH + H + H 7.949E21 -1.37 0.00 +H3O+ + E- <=> H2 + OH 1.253E19 -0.50 0.00 +H3O+ + E- <=> O + H2 + H 6.000E17 -0.30 0.00 +H3O+ + C <=> HCO+ + H2 6.022E12 0.00 0.00 +HCO+ + CH2CO <=> C2H3O+ + CO 1.259E15 -0.048 0.00 +HCO+ + CH3 <=> C2H3O+ + H 7.763E14 -0.006 0.00 +C2H3O+ + E- <=> CH2CO + H 2.291E18 -0.50 0.00 +H3O+ + CH2CO <=> C2H3O+ + H2O 1.204E15 0.00 0.00 +C2H3O+ + E- <=> CO + CH3 2.403E17 -0.05 0.00 +C2H3O+ + O <=> HCO+ + CH2O 2.000E14 0.00 0.00 +HCO+ + CH3OH <=> CH5O+ + CO 8.710E14 -0.056 0.00 +H3O+ + CH3OH <=> CH5O+ + H2O 1.506E15 0.00 0.00 +CH5O+ + E- <=> CH3OH + H 2.403E17 -0.05 0.00 +CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.486E15 -0.077 -82.935 +O2- + H2 <=> H2O2 + E- 6.022E14 0.00 0.00 +O2- + H <=> HO2 + E- 7.226E14 0.00 0.00 +O2- + OH <=> OH- + O2 6.022E13 0.00 0.00 +O2- + H <=> OH- + O 1.084E15 0.00 0.00 +OH- + O <=> HO2 + E- 1.204E14 0.00 0.00 +OH- + H <=> H2O + E- 1.084E15 0.00 0.00 +OH- + C <=> HCO + E- 3.001E14 0.00 0.00 +OH- + CH <=> CH2O + E- 3.001E14 0.00 0.00 +OH- + CH3 <=> CH3OH + E- 6.022E14 0.00 0.00 +CO3- + H <=> OH- + CO2 1.020E14 0.00 0.00 +CO3- + O <=> O2- + CO2 4.600E13 0.00 0.00 +CHO2- + H <=> CO2 + H2 + E- 1.159E14 0.00 0.00 +OH- + HCO <=> CHO2- + H 2.959E15 -0.14 -105.40 +O- + C <=> CO + E- 3.011E14 0.00 0.00 +O- + H2 <=> OH- + H 1.987E13 0.00 0.00 +O- + CH4 <=> OH- + CH3 6.022E13 0.00 0.00 +O- + H2O <=> OH- + OH 8.431E14 0.00 0.00 +O- + CH2O <=> OH- + HCO 5.601E14 0.00 0.00 +O- + CH2O <=> CHO2- + H 1.307E15 0.00 0.00 +O- + C2H6 <=> C2H5 + OH- 6.130E15 -0.50 0.00 +O- + H <=> OH + E- 3.011E14 0.00 0.00 +O- + H2 <=> H2O + E- 4.215E14 0.00 0.00 +O- + CH <=> HCO + E- 3.011E14 0.00 0.00 +O- + CH2 <=> CH2O + E- 3.011E14 0.00 0.00 +O- + CO <=> CO2 + E- 3.914E14 0.00 0.00 +O- + O <=> O2 + E- 8.431E13 0.00 0.00 +O- + C2H2 <=> CH2CO + E- 7.226E14 0.00 0.00 +O- + H2O <=> H2O2 + E- 3.613E11 0.00 0.00 +O2- + O <=> O- + O2 1.987E14 0.00 0.00 +O2- + C2H3O+ <=> O2 + CH3CO 2.090E18 -0.50 0.00 +O2- + C2H3O+ <=> O2 + CH2CO + H 1.000E18 0.00 0.00 +O2- + CH5O+ <=> O2 + CH3 + H2O 1.000E18 0.00 0.00 +O- + C2H3O+ <=> O + CH3CO 2.090E18 -0.50 0.00 +O- + C2H3O+ <=> O + CH2CO + H 1.000E18 0.00 0.00 +O- + C2H3O+ <=> O + CH2CHO 1.000E18 0.00 0.00 +O- + CH5O+ <=> O + CH3 + H2O 1.000E18 0.00 0.00 +CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.000E18 0.00 0.00 +CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.000E18 0.00 0.00 +O2 + E- + O <=> O2- + O 3.627E16 0.00 0.00 +O2 + E- + O2 <=> O2- + O2 1.523E21 -1.00 1.1924E3 +O2 + E- + H2O <=> O2- + H2O 5.077E18 0.00 0.00 +O2 + E- + N2 <=> O2- + N2 3.590E21 -2.00 139.10 +E- + OH + M <=> OH- + M 1.088E17 0.00 0.00 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/ AR/ 0.35/ H/ 0/ O/ 0/ OH/ 0/ HO2/ 0/ H2O2/ 0/ C/ 0/ CH/ 0/ CH2/ 0/ CH2(S)/ 0/ CH3/ 0/ HCO/ 0/ CH2O/ 0/ CH2OH/ 0/ CH3O/ 0/ CH3OH/ 0/ C2H/ 0/ @@ -517,9 +518,10 @@ N/ 0/ NH/ 0/ NH2/ 0/ NH3/ 0/ NNH/ 0/ NO/ 0/ NO2/ 0/ N2O/ 0/ HNO/ 0/ CN / 0/ HCN/ 0/ H2CN/ 0/ HCNN/ 0/ HCNO/ 0/ HOCN/ 0/ HNCO/ 0/ NCO/ 0/ C3H7/ 0/ C3H8/ 0/ CH2CHO/ 0/ CH3CHO/ 0/ HCO+/ 0/ H3O+/ 0/ E-/ 0/ C2H3O+/ 0/ CH5O+/ 0/ O2-/ 0/ OH-/ 0/ CO3-/ 0/ CHO2-/ 0/ O-/ 0/ CH3CO/ 0/ CHO3-/ 0/ -OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00 -OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00 -E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00 -E- + O + O <=> O- + O 3.02E17 0.00 0.00 -O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00 +C2H5OH/ 0/ +OH- + CO2 + O2 <=> CHO3- + O2 2.760E20 0.00 0.00 +OH- + CO2 + H2O <=> CHO3- + H2O 1.104E21 0.00 0.00 +E- + O + O2 <=> O- + O2 3.627E16 0.00 0.00 +E- + O + O <=> O- + O 3.021E17 0.00 0.00 +O- + CO2 + O2 <=> CO3- + O2 1.123E20 0.00 0.00 END diff --git a/GRI30-Prager/grimech30.foam b/GRI30-Prager/grimech30.foam index f24af97..1154aae 100644 --- a/GRI30-Prager/grimech30.foam +++ b/GRI30-Prager/grimech30.foam @@ -1,5 +1,5 @@ species -65 +66 ( H2 H @@ -66,6 +66,7 @@ CHO2- O- CH3CO CHO3- +C2H5OH ) ; @@ -79,7 +80,7 @@ reactions beta -1; Ta 0; coeffs -65 +66 ( (H2 2.4) (H 1) @@ -146,18 +147,19 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-1 { type reversiblethirdBodyArrheniusReaction; - reaction "O + H = OH"; + reaction "H + O = OH"; A 5e+11; beta -1; Ta 0; coeffs -65 +66 ( (H2 2) (H 1) @@ -224,21 +226,22 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-2 { type reversibleArrheniusReaction; - reaction "O + H2 = H + OH"; + reaction "H2 + O = H + OH"; A 38.7; beta 2.7; - Ta 3149.98; + Ta 3150.15; } un-named-reaction-3 { type reversibleArrheniusReaction; - reaction "O + HO2 = OH + O2"; + reaction "HO2 + O = O2 + OH"; A 2e+10; beta 0; Ta 0; @@ -246,15 +249,15 @@ reactions un-named-reaction-4 { type reversibleArrheniusReaction; - reaction "O + H2O2 = OH + HO2"; + reaction "H2O2 + O = HO2 + OH"; A 9630; beta 2; - Ta 2012.76; + Ta 2012.88; } un-named-reaction-5 { type reversibleArrheniusReaction; - reaction "O + CH = H + CO"; + reaction "CH + O = CO + H"; A 5.7e+10; beta 0; Ta 0; @@ -262,7 +265,7 @@ reactions un-named-reaction-6 { type reversibleArrheniusReaction; - reaction "O + CH2 = H + HCO"; + reaction "CH2 + O = H + HCO"; A 8e+10; beta 0; Ta 0; @@ -270,7 +273,7 @@ reactions un-named-reaction-7 { type reversibleArrheniusReaction; - reaction "O + CH2(S) = H2 + CO"; + reaction "CH2(S) + O = CO + H2"; A 1.5e+10; beta 0; Ta 0; @@ -278,7 +281,7 @@ reactions un-named-reaction-8 { type reversibleArrheniusReaction; - reaction "O + CH2(S) = H + HCO"; + reaction "CH2(S) + O = H + HCO"; A 1.5e+10; beta 0; Ta 0; @@ -286,7 +289,7 @@ reactions un-named-reaction-9 { type reversibleArrheniusReaction; - reaction "O + CH3 = H + CH2O"; + reaction "CH3 + O = CH2O + H"; A 5.06e+10; beta 0; Ta 0; @@ -294,26 +297,26 @@ reactions un-named-reaction-10 { type reversibleArrheniusReaction; - reaction "O + CH4 = OH + CH3"; + reaction "CH4 + O = CH3 + OH"; A 1.02e+06; beta 1.5; - Ta 4327.44; + Ta 4327.69; } un-named-reaction-11 { type reversibleArrheniusLindemannFallOffReaction; - reaction "O + CO = CO2"; + reaction "CO + O = CO2"; k0 { A 6.02e+08; beta 0; - Ta 1509.57; + Ta 1509.66; } kInf { A 1.8e+07; beta 0; - Ta 1200.11; + Ta 1200.18; } F { @@ -321,7 +324,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -388,6 +391,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -395,7 +399,7 @@ reactions un-named-reaction-12 { type reversibleArrheniusReaction; - reaction "O + HCO = OH + CO"; + reaction "HCO + O = CO + OH"; A 3e+10; beta 0; Ta 0; @@ -403,7 +407,7 @@ reactions un-named-reaction-13 { type reversibleArrheniusReaction; - reaction "O + HCO = H + CO2"; + reaction "HCO + O = CO2 + H"; A 3e+10; beta 0; Ta 0; @@ -411,15 +415,15 @@ reactions un-named-reaction-14 { type reversibleArrheniusReaction; - reaction "O + CH2O = OH + HCO"; + reaction "CH2O + O = HCO + OH"; A 3.9e+10; beta 0; - Ta 1781.3; + Ta 1781.4; } un-named-reaction-15 { type reversibleArrheniusReaction; - reaction "O + CH2OH = OH + CH2O"; + reaction "CH2OH + O = CH2O + OH"; A 1e+10; beta 0; Ta 0; @@ -427,7 +431,7 @@ reactions un-named-reaction-16 { type reversibleArrheniusReaction; - reaction "O + CH3O = OH + CH2O"; + reaction "CH3O + O = CH2O + OH"; A 1e+10; beta 0; Ta 0; @@ -435,23 +439,23 @@ reactions un-named-reaction-17 { type reversibleArrheniusReaction; - reaction "O + CH3OH = OH + CH2OH"; + reaction "CH3OH + O = CH2OH + OH"; A 388; beta 2.5; - Ta 1559.89; + Ta 1559.98; } un-named-reaction-18 { type reversibleArrheniusReaction; - reaction "O + CH3OH = OH + CH3O"; + reaction "CH3OH + O = CH3O + OH"; A 130; beta 2.5; - Ta 2515.96; + Ta 2516.1; } un-named-reaction-19 { type reversibleArrheniusReaction; - reaction "O + C2H = CH + CO"; + reaction "C2H + O = CH + CO"; A 5e+10; beta 0; Ta 0; @@ -459,31 +463,31 @@ reactions un-named-reaction-20 { type reversibleArrheniusReaction; - reaction "O + C2H2 = H + HCCO"; + reaction "C2H2 + O = H + HCCO"; A 13500; beta 2; - Ta 956.063; + Ta 956.117; } un-named-reaction-21 { type reversibleArrheniusReaction; - reaction "O + C2H2 = OH + C2H"; + reaction "C2H2 + O = C2H + OH"; A 4.6e+16; beta -1.41; - Ta 14567.4; + Ta 14568.2; } un-named-reaction-22 { type reversibleArrheniusReaction; - reaction "O + C2H2 = CO + CH2"; + reaction "C2H2 + O = CH2 + CO"; A 6940; beta 2; - Ta 956.063; + Ta 956.117; } un-named-reaction-23 { type reversibleArrheniusReaction; - reaction "O + C2H3 = H + CH2CO"; + reaction "C2H3 + O = CH2CO + H"; A 3e+10; beta 0; Ta 0; @@ -491,15 +495,15 @@ reactions un-named-reaction-24 { type reversibleArrheniusReaction; - reaction "O + C2H4 = CH3 + HCO"; + reaction "C2H4 + O = CH3 + HCO"; A 12500; beta 1.83; - Ta 110.702; + Ta 110.708; } un-named-reaction-25 { type reversibleArrheniusReaction; - reaction "O + C2H5 = CH3 + CH2O"; + reaction "C2H5 + O = CH2O + CH3"; A 2.24e+10; beta 0; Ta 0; @@ -507,15 +511,15 @@ reactions un-named-reaction-26 { type reversibleArrheniusReaction; - reaction "O + C2H6 = OH + C2H5"; + reaction "C2H6 + O = C2H5 + OH"; A 89800; beta 1.92; - Ta 2863.16; + Ta 2863.32; } un-named-reaction-27 { type reversibleArrheniusReaction; - reaction "O + HCCO = H + 2CO"; + reaction "HCCO + O = 2CO + H"; A 1e+11; beta 0; Ta 0; @@ -523,34 +527,34 @@ reactions un-named-reaction-28 { type reversibleArrheniusReaction; - reaction "O + CH2CO = OH + HCCO"; + reaction "CH2CO + O = HCCO + OH"; A 1e+10; beta 0; - Ta 4025.53; + Ta 4025.76; } un-named-reaction-29 { type reversibleArrheniusReaction; - reaction "O + CH2CO = CH2 + CO2"; + reaction "CH2CO + O = CH2 + CO2"; A 1.75e+09; beta 0; - Ta 679.308; + Ta 679.346; } un-named-reaction-30 { type reversibleArrheniusReaction; - reaction "O2 + CO = O + CO2"; + reaction "CO + O2 = CO2 + O"; A 2.5e+09; beta 0; - Ta 24052.5; + Ta 24053.9; } un-named-reaction-31 { type reversibleArrheniusReaction; - reaction "O2 + CH2O = HO2 + HCO"; + reaction "CH2O + O2 = HCO + HO2"; A 1e+11; beta 0; - Ta 20127.6; + Ta 20128.8; } un-named-reaction-32 { @@ -560,7 +564,7 @@ reactions beta -0.86; Ta 0; coeffs -65 +66 ( (H2 1) (H 1) @@ -627,6 +631,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -641,7 +646,7 @@ reactions un-named-reaction-34 { type reversibleArrheniusReaction; - reaction "H + O2 + H2O = HO2 + H2O"; + reaction "H + H2O + O2 = H2O + HO2"; A 1.126e+13; beta -0.76; Ta 0; @@ -649,7 +654,7 @@ reactions un-named-reaction-35 { type reversibleArrheniusReaction; - reaction "H + O2 + N2 = HO2 + N2"; + reaction "H + N2 + O2 = HO2 + N2"; A 2.6e+13; beta -1.24; Ta 0; @@ -657,7 +662,7 @@ reactions un-named-reaction-36 { type reversibleArrheniusReaction; - reaction "H + O2 + AR = HO2 + AR"; + reaction "AR + H + O2 = AR + HO2"; A 7e+11; beta -0.8; Ta 0; @@ -668,7 +673,7 @@ reactions reaction "H + O2 = O + OH"; A 2.65e+13; beta -0.6707; - Ta 8574.88; + Ta 8575.36; } un-named-reaction-38 { @@ -678,7 +683,7 @@ reactions beta -1; Ta 0; coeffs -65 +66 ( (H2 0) (H 1) @@ -745,6 +750,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -767,7 +773,7 @@ reactions un-named-reaction-41 { type reversibleArrheniusReaction; - reaction "2H + CO2 = H2 + CO2"; + reaction "CO2 + 2H = CO2 + H2"; A 5.5e+14; beta -2; Ta 0; @@ -780,7 +786,7 @@ reactions beta -2; Ta 0; coeffs -65 +66 ( (H2 0.73) (H 1) @@ -847,24 +853,25 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-43 { type reversibleArrheniusReaction; - reaction "H + HO2 = O + H2O"; + reaction "H + HO2 = H2O + O"; A 3.97e+09; beta 0; - Ta 337.641; + Ta 337.66; } un-named-reaction-44 { type reversibleArrheniusReaction; - reaction "H + HO2 = O2 + H2"; + reaction "H + HO2 = H2 + O2"; A 4.48e+10; beta 0; - Ta 537.408; + Ta 537.438; } un-named-reaction-45 { @@ -872,28 +879,28 @@ reactions reaction "H + HO2 = 2OH"; A 8.4e+10; beta 0; - Ta 319.526; + Ta 319.544; } un-named-reaction-46 { type reversibleArrheniusReaction; - reaction "H + H2O2 = HO2 + H2"; + reaction "H + H2O2 = H2 + HO2"; A 12100; beta 2; - Ta 2616.59; + Ta 2616.74; } un-named-reaction-47 { type reversibleArrheniusReaction; - reaction "H + H2O2 = OH + H2O"; + reaction "H + H2O2 = H2O + OH"; A 1e+10; beta 0; - Ta 1811.49; + Ta 1811.59; } un-named-reaction-48 { type reversibleArrheniusReaction; - reaction "H + CH = C + H2"; + reaction "CH + H = C + H2"; A 1.65e+11; beta 0; Ta 0; @@ -901,12 +908,12 @@ reactions un-named-reaction-49 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH2 = CH3"; + reaction "CH2 + H = CH3"; k0 { A 1.04e+20; beta -2.76; - Ta 805.106; + Ta 805.151; } kInf { @@ -924,7 +931,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -991,6 +998,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -998,7 +1006,7 @@ reactions un-named-reaction-50 { type reversibleArrheniusReaction; - reaction "H + CH2(S) = CH + H2"; + reaction "CH2(S) + H = CH + H2"; A 3e+10; beta 0; Ta 0; @@ -1006,18 +1014,18 @@ reactions un-named-reaction-51 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH3 = CH4"; + reaction "CH3 + H = CH4"; k0 { A 2.62e+27; beta -4.76; - Ta 1227.79; + Ta 1227.86; } kInf { A 1.39e+13; beta -0.534; - Ta 269.711; + Ta 269.726; } F { @@ -1029,7 +1037,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1096,6 +1104,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1103,10 +1112,10 @@ reactions un-named-reaction-52 { type reversibleArrheniusReaction; - reaction "H + CH4 = CH3 + H2"; + reaction "CH4 + H = CH3 + H2"; A 660000; beta 1.62; - Ta 5454.59; + Ta 5454.9; } un-named-reaction-53 { @@ -1116,13 +1125,13 @@ reactions { A 2.47e+18; beta -2.57; - Ta 213.856; + Ta 213.868; } kInf { A 1.09e+09; beta 0.48; - Ta -130.83; + Ta -130.837; } F { @@ -1134,7 +1143,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1201,6 +1210,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1208,7 +1218,7 @@ reactions un-named-reaction-54 { type reversibleArrheniusReaction; - reaction "H + HCO = H2 + CO"; + reaction "H + HCO = CO + H2"; A 7.34e+10; beta 0; Ta 0; @@ -1216,18 +1226,18 @@ reactions un-named-reaction-55 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH2O = CH2OH"; + reaction "CH2O + H = CH2OH"; k0 { A 1.27e+26; beta -4.82; - Ta 3285.84; + Ta 3286.02; } kInf { A 5.4e+08; beta 0.454; - Ta 1811.49; + Ta 1811.59; } F { @@ -1239,7 +1249,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1306,6 +1316,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1313,18 +1324,18 @@ reactions un-named-reaction-56 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH2O = CH3O"; + reaction "CH2O + H = CH3O"; k0 { A 2.2e+24; beta -4.8; - Ta 2797.74; + Ta 2797.9; } kInf { A 5.4e+08; beta 0.454; - Ta 1308.3; + Ta 1308.37; } F { @@ -1336,7 +1347,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1403,6 +1414,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1410,26 +1422,26 @@ reactions un-named-reaction-57 { type reversibleArrheniusReaction; - reaction "H + CH2O = HCO + H2"; + reaction "CH2O + H = H2 + HCO"; A 57400; beta 1.9; - Ta 1379.75; + Ta 1379.83; } un-named-reaction-58 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH2OH = CH3OH"; + reaction "CH2OH + H = CH3OH"; k0 { A 4.36e+25; beta -4.65; - Ta 2556.21; + Ta 2556.36; } kInf { A 1.055e+09; beta 0.5; - Ta 43.2744; + Ta 43.2769; } F { @@ -1441,7 +1453,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1508,6 +1520,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1515,7 +1528,7 @@ reactions un-named-reaction-59 { type reversibleArrheniusReaction; - reaction "H + CH2OH = H2 + CH2O"; + reaction "CH2OH + H = CH2O + H2"; A 2e+10; beta 0; Ta 0; @@ -1523,34 +1536,34 @@ reactions un-named-reaction-60 { type reversibleArrheniusReaction; - reaction "H + CH2OH = OH + CH3"; + reaction "CH2OH + H = CH3 + OH"; A 1.65e+08; beta 0.65; - Ta -142.906; + Ta -142.914; } un-named-reaction-61 { type reversibleArrheniusReaction; - reaction "H + CH2OH = CH2(S) + H2O"; + reaction "CH2OH + H = CH2(S) + H2O"; A 3.28e+10; beta -0.09; - Ta 306.947; + Ta 306.964; } un-named-reaction-62 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH3O = CH3OH"; + reaction "CH3O + H = CH3OH"; k0 { A 4.66e+35; beta -7.44; - Ta 7084.93; + Ta 7085.33; } kInf { A 2.43e+09; beta 0.515; - Ta 25.1596; + Ta 25.161; } F { @@ -1562,7 +1575,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1629,6 +1642,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1636,15 +1650,15 @@ reactions un-named-reaction-63 { type reversibleArrheniusReaction; - reaction "H + CH3O = H + CH2OH"; + reaction "CH3O + H = CH2OH + H"; A 41500; beta 1.63; - Ta 968.14; + Ta 968.194; } un-named-reaction-64 { type reversibleArrheniusReaction; - reaction "H + CH3O = H2 + CH2O"; + reaction "CH3O + H = CH2O + H2"; A 2e+10; beta 0; Ta 0; @@ -1652,44 +1666,44 @@ reactions un-named-reaction-65 { type reversibleArrheniusReaction; - reaction "H + CH3O = OH + CH3"; + reaction "CH3O + H = CH3 + OH"; A 1.5e+09; beta 0.5; - Ta -55.351; + Ta -55.3542; } un-named-reaction-66 { type reversibleArrheniusReaction; - reaction "H + CH3O = CH2(S) + H2O"; + reaction "CH3O + H = CH2(S) + H2O"; A 2.62e+11; beta -0.23; - Ta 538.415; + Ta 538.445; } un-named-reaction-67 { type reversibleArrheniusReaction; - reaction "H + CH3OH = CH2OH + H2"; + reaction "CH3OH + H = CH2OH + H2"; A 17000; beta 2.1; - Ta 2450.54; + Ta 2450.68; } un-named-reaction-68 { type reversibleArrheniusReaction; - reaction "H + CH3OH = CH3O + H2"; + reaction "CH3OH + H = CH3O + H2"; A 4200; beta 2.1; - Ta 2450.54; + Ta 2450.68; } un-named-reaction-69 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C2H = C2H2"; + reaction "C2H + H = C2H2"; k0 { A 3.75e+27; beta -4.8; - Ta 956.063; + Ta 956.117; } kInf { @@ -1707,7 +1721,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1774,6 +1788,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1781,18 +1796,18 @@ reactions un-named-reaction-70 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C2H2 = C2H3"; + reaction "C2H2 + H = C2H3"; k0 { A 3.8e+34; beta -7.27; - Ta 3633.04; + Ta 3633.25; } kInf { A 5.6e+09; beta 0; - Ta 1207.66; + Ta 1207.73; } F { @@ -1804,7 +1819,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1871,6 +1886,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1878,18 +1894,18 @@ reactions un-named-reaction-71 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C2H3 = C2H4"; + reaction "C2H3 + H = C2H4"; k0 { A 1.4e+24; beta -3.86; - Ta 1670.59; + Ta 1670.69; } kInf { A 6.08e+09; beta 0.27; - Ta 140.894; + Ta 140.901; } F { @@ -1901,7 +1917,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -1968,6 +1984,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -1975,7 +1992,7 @@ reactions un-named-reaction-72 { type reversibleArrheniusReaction; - reaction "H + C2H3 = H2 + C2H2"; + reaction "C2H3 + H = C2H2 + H2"; A 3e+10; beta 0; Ta 0; @@ -1983,18 +2000,18 @@ reactions un-named-reaction-73 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C2H4 = C2H5"; + reaction "C2H4 + H = C2H5"; k0 { A 6e+35; beta -7.62; - Ta 3507.24; + Ta 3507.44; } kInf { A 5.4e+08; beta 0.454; - Ta 915.808; + Ta 915.86; } F { @@ -2006,7 +2023,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2073,6 +2090,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2080,26 +2098,26 @@ reactions un-named-reaction-74 { type reversibleArrheniusReaction; - reaction "H + C2H4 = C2H3 + H2"; + reaction "C2H4 + H = C2H3 + H2"; A 1325; beta 2.53; - Ta 6159.06; + Ta 6159.41; } un-named-reaction-75 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C2H5 = C2H6"; + reaction "C2H5 + H = C2H6"; k0 { A 1.99e+35; beta -7.08; - Ta 3363.83; + Ta 3364.02; } kInf { A 5.21e+14; beta -0.99; - Ta 795.042; + Ta 795.087; } F { @@ -2111,7 +2129,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2178,6 +2196,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2185,7 +2204,7 @@ reactions un-named-reaction-76 { type reversibleArrheniusReaction; - reaction "H + C2H5 = H2 + C2H4"; + reaction "C2H5 + H = C2H4 + H2"; A 2e+09; beta 0; Ta 0; @@ -2193,10 +2212,10 @@ reactions un-named-reaction-77 { type reversibleArrheniusReaction; - reaction "H + C2H6 = C2H5 + H2"; + reaction "C2H6 + H = C2H5 + H2"; A 115000; beta 1.9; - Ta 3789.03; + Ta 3789.24; } un-named-reaction-78 { @@ -2209,23 +2228,23 @@ reactions un-named-reaction-79 { type reversibleArrheniusReaction; - reaction "H + CH2CO = HCCO + H2"; + reaction "CH2CO + H = H2 + HCCO"; A 5e+10; beta 0; - Ta 4025.53; + Ta 4025.76; } un-named-reaction-80 { type reversibleArrheniusReaction; - reaction "H + CH2CO = CH3 + CO"; + reaction "CH2CO + H = CH3 + CO"; A 1.13e+10; beta 0; - Ta 1724.94; + Ta 1725.04; } un-named-reaction-81 { type reversibleArrheniusReaction; - reaction "H + HCCOH = H + CH2CO"; + reaction "H + HCCOH = CH2CO + H"; A 1e+10; beta 0; Ta 0; @@ -2233,18 +2252,18 @@ reactions un-named-reaction-82 { type reversibleArrheniusTroeFallOffReaction; - reaction "H2 + CO = CH2O"; + reaction "CO + H2 = CH2O"; k0 { A 5.07e+21; beta -3.42; - Ta 42444.2; + Ta 42446.6; } kInf { A 43000; beta 1.5; - Ta 40054; + Ta 40056.3; } F { @@ -2256,7 +2275,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2323,6 +2342,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2330,10 +2350,10 @@ reactions un-named-reaction-83 { type reversibleArrheniusReaction; - reaction "OH + H2 = H + H2O"; + reaction "H2 + OH = H + H2O"; A 216000; beta 1.51; - Ta 1725.95; + Ta 1726.04; } un-named-reaction-84 { @@ -2343,7 +2363,7 @@ reactions { A 2.3e+12; beta -0.9; - Ta -855.425; + Ta -855.473; } kInf { @@ -2361,7 +2381,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2428,6 +2448,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2435,39 +2456,39 @@ reactions un-named-reaction-85 { type reversibleArrheniusReaction; - reaction "2OH = O + H2O"; + reaction "2OH = H2O + O"; A 35.7; beta 2.4; - Ta -1061.73; + Ta -1061.79; } un-named-reaction-86 { type reversibleArrheniusReaction; - reaction "OH + HO2 = O2 + H2O"; + reaction "HO2 + OH = H2O + O2"; A 1.45e+10; beta 0; - Ta -251.596; + Ta -251.61; } un-named-reaction-87 { type reversibleArrheniusReaction; - reaction "OH + H2O2 = HO2 + H2O"; + reaction "H2O2 + OH = H2O + HO2"; A 2e+09; beta 0; - Ta 214.863; + Ta 214.875; } un-named-reaction-88 { type reversibleArrheniusReaction; - reaction "OH + H2O2 = HO2 + H2O"; + reaction "H2O2 + OH = H2O + HO2"; A 1.7e+15; beta 0; - Ta 14798.9; + Ta 14799.7; } un-named-reaction-89 { type reversibleArrheniusReaction; - reaction "OH + C = H + CO"; + reaction "C + OH = CO + H"; A 5e+10; beta 0; Ta 0; @@ -2475,7 +2496,7 @@ reactions un-named-reaction-90 { type reversibleArrheniusReaction; - reaction "OH + CH = H + HCO"; + reaction "CH + OH = H + HCO"; A 3e+10; beta 0; Ta 0; @@ -2483,7 +2504,7 @@ reactions un-named-reaction-91 { type reversibleArrheniusReaction; - reaction "OH + CH2 = H + CH2O"; + reaction "CH2 + OH = CH2O + H"; A 2e+10; beta 0; Ta 0; @@ -2491,15 +2512,15 @@ reactions un-named-reaction-92 { type reversibleArrheniusReaction; - reaction "OH + CH2 = CH + H2O"; + reaction "CH2 + OH = CH + H2O"; A 11300; beta 2; - Ta 1509.57; + Ta 1509.66; } un-named-reaction-93 { type reversibleArrheniusReaction; - reaction "OH + CH2(S) = H + CH2O"; + reaction "CH2(S) + OH = CH2O + H"; A 3e+10; beta 0; Ta 0; @@ -2507,18 +2528,18 @@ reactions un-named-reaction-94 { type reversibleArrheniusTroeFallOffReaction; - reaction "OH + CH3 = CH3OH"; + reaction "CH3 + OH = CH3OH"; k0 { A 4e+30; beta -5.92; - Ta 1580.02; + Ta 1580.11; } kInf { A 2.79e+15; beta -1.43; - Ta 669.244; + Ta 669.282; } F { @@ -2530,7 +2551,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2597,6 +2618,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2604,39 +2626,39 @@ reactions un-named-reaction-95 { type reversibleArrheniusReaction; - reaction "OH + CH3 = CH2 + H2O"; + reaction "CH3 + OH = CH2 + H2O"; A 56000; beta 1.6; - Ta 2727.3; + Ta 2727.45; } un-named-reaction-96 { type reversibleArrheniusReaction; - reaction "OH + CH3 = CH2(S) + H2O"; + reaction "CH3 + OH = CH2(S) + H2O"; A 6.44e+14; beta -1.34; - Ta 713.022; + Ta 713.062; } un-named-reaction-97 { type reversibleArrheniusReaction; - reaction "OH + CH4 = CH3 + H2O"; + reaction "CH4 + OH = CH3 + H2O"; A 100000; beta 1.6; - Ta 1569.96; + Ta 1570.05; } un-named-reaction-98 { type reversibleArrheniusReaction; - reaction "OH + CO = H + CO2"; + reaction "CO + OH = CO2 + H"; A 47600; beta 1.228; - Ta 35.2234; + Ta 35.2254; } un-named-reaction-99 { type reversibleArrheniusReaction; - reaction "OH + HCO = H2O + CO"; + reaction "HCO + OH = CO + H2O"; A 5e+10; beta 0; Ta 0; @@ -2644,15 +2666,15 @@ reactions un-named-reaction-100 { type reversibleArrheniusReaction; - reaction "OH + CH2O = HCO + H2O"; + reaction "CH2O + OH = H2O + HCO"; A 3.43e+06; beta 1.18; - Ta -224.926; + Ta -224.939; } un-named-reaction-101 { type reversibleArrheniusReaction; - reaction "OH + CH2OH = H2O + CH2O"; + reaction "CH2OH + OH = CH2O + H2O"; A 5e+09; beta 0; Ta 0; @@ -2660,7 +2682,7 @@ reactions un-named-reaction-102 { type reversibleArrheniusReaction; - reaction "OH + CH3O = H2O + CH2O"; + reaction "CH3O + OH = CH2O + H2O"; A 5e+09; beta 0; Ta 0; @@ -2668,23 +2690,23 @@ reactions un-named-reaction-103 { type reversibleArrheniusReaction; - reaction "OH + CH3OH = CH2OH + H2O"; + reaction "CH3OH + OH = CH2OH + H2O"; A 1440; beta 2; - Ta -422.681; + Ta -422.704; } un-named-reaction-104 { type reversibleArrheniusReaction; - reaction "OH + CH3OH = CH3O + H2O"; + reaction "CH3OH + OH = CH3O + H2O"; A 6300; beta 2; - Ta 754.787; + Ta 754.829; } un-named-reaction-105 { type reversibleArrheniusReaction; - reaction "OH + C2H = H + HCCO"; + reaction "C2H + OH = H + HCCO"; A 2e+10; beta 0; Ta 0; @@ -2692,39 +2714,39 @@ reactions un-named-reaction-106 { type reversibleArrheniusReaction; - reaction "OH + C2H2 = H + CH2CO"; + reaction "C2H2 + OH = CH2CO + H"; A 2.18e-07; beta 4.5; - Ta -503.191; + Ta -503.22; } un-named-reaction-107 { type reversibleArrheniusReaction; - reaction "OH + C2H2 = H + HCCOH"; + reaction "C2H2 + OH = H + HCCOH"; A 504; beta 2.3; - Ta 6793.08; + Ta 6793.46; } un-named-reaction-108 { type reversibleArrheniusReaction; - reaction "OH + C2H2 = C2H + H2O"; + reaction "C2H2 + OH = C2H + H2O"; A 33700; beta 2; - Ta 7044.68; + Ta 7045.07; } un-named-reaction-109 { type reversibleArrheniusReaction; - reaction "OH + C2H2 = CH3 + CO"; + reaction "C2H2 + OH = CH3 + CO"; A 4.83e-07; beta 4; - Ta -1006.38; + Ta -1006.44; } un-named-reaction-110 { type reversibleArrheniusReaction; - reaction "OH + C2H3 = H2O + C2H2"; + reaction "C2H3 + OH = C2H2 + H2O"; A 5e+09; beta 0; Ta 0; @@ -2732,47 +2754,47 @@ reactions un-named-reaction-111 { type reversibleArrheniusReaction; - reaction "OH + C2H4 = C2H3 + H2O"; + reaction "C2H4 + OH = C2H3 + H2O"; A 3600; beta 2; - Ta 1257.98; + Ta 1258.05; } un-named-reaction-112 { type reversibleArrheniusReaction; - reaction "OH + C2H6 = C2H5 + H2O"; + reaction "C2H6 + OH = C2H5 + H2O"; A 3540; beta 2.12; - Ta 437.776; + Ta 437.801; } un-named-reaction-113 { type reversibleArrheniusReaction; - reaction "OH + CH2CO = HCCO + H2O"; + reaction "CH2CO + OH = H2O + HCCO"; A 7.5e+09; beta 0; - Ta 1006.38; + Ta 1006.44; } un-named-reaction-114 { type reversibleArrheniusReaction; - reaction "2HO2 = O2 + H2O2"; + reaction "2HO2 = H2O2 + O2"; A 1.3e+08; beta 0; - Ta -820.202; + Ta -820.248; } un-named-reaction-115 { type reversibleArrheniusReaction; - reaction "2HO2 = O2 + H2O2"; + reaction "2HO2 = H2O2 + O2"; A 4.2e+11; beta 0; - Ta 6038.29; + Ta 6038.63; } un-named-reaction-116 { type reversibleArrheniusReaction; - reaction "HO2 + CH2 = OH + CH2O"; + reaction "CH2 + HO2 = CH2O + OH"; A 2e+10; beta 0; Ta 0; @@ -2780,7 +2802,7 @@ reactions un-named-reaction-117 { type reversibleArrheniusReaction; - reaction "HO2 + CH3 = O2 + CH4"; + reaction "CH3 + HO2 = CH4 + O2"; A 1e+09; beta 0; Ta 0; @@ -2788,7 +2810,7 @@ reactions un-named-reaction-118 { type reversibleArrheniusReaction; - reaction "HO2 + CH3 = OH + CH3O"; + reaction "CH3 + HO2 = CH3O + OH"; A 3.78e+10; beta 0; Ta 0; @@ -2796,31 +2818,31 @@ reactions un-named-reaction-119 { type reversibleArrheniusReaction; - reaction "HO2 + CO = OH + CO2"; + reaction "CO + HO2 = CO2 + OH"; A 1.5e+11; beta 0; - Ta 11875.3; + Ta 11876; } un-named-reaction-120 { type reversibleArrheniusReaction; - reaction "HO2 + CH2O = HCO + H2O2"; + reaction "CH2O + HO2 = H2O2 + HCO"; A 5600; beta 2; - Ta 6038.29; + Ta 6038.63; } un-named-reaction-121 { type reversibleArrheniusReaction; - reaction "C + O2 = O + CO"; + reaction "C + O2 = CO + O"; A 5.8e+10; beta 0; - Ta 289.838; + Ta 289.854; } un-named-reaction-122 { type reversibleArrheniusReaction; - reaction "C + CH2 = H + C2H"; + reaction "C + CH2 = C2H + H"; A 5e+10; beta 0; Ta 0; @@ -2828,7 +2850,7 @@ reactions un-named-reaction-123 { type reversibleArrheniusReaction; - reaction "C + CH3 = H + C2H2"; + reaction "C + CH3 = C2H2 + H"; A 5e+10; beta 0; Ta 0; @@ -2836,7 +2858,7 @@ reactions un-named-reaction-124 { type reversibleArrheniusReaction; - reaction "CH + O2 = O + HCO"; + reaction "CH + O2 = HCO + O"; A 6.71e+10; beta 0; Ta 0; @@ -2844,23 +2866,23 @@ reactions un-named-reaction-125 { type reversibleArrheniusReaction; - reaction "CH + H2 = H + CH2"; + reaction "CH + H2 = CH2 + H"; A 1.08e+11; beta 0; - Ta 1564.92; + Ta 1565.01; } un-named-reaction-126 { type reversibleArrheniusReaction; - reaction "CH + H2O = H + CH2O"; + reaction "CH + H2O = CH2O + H"; A 5.71e+09; beta 0; - Ta -379.909; + Ta -379.931; } un-named-reaction-127 { type reversibleArrheniusReaction; - reaction "CH + CH2 = H + C2H2"; + reaction "CH + CH2 = C2H2 + H"; A 4e+10; beta 0; Ta 0; @@ -2868,7 +2890,7 @@ reactions un-named-reaction-128 { type reversibleArrheniusReaction; - reaction "CH + CH3 = H + C2H3"; + reaction "CH + CH3 = C2H3 + H"; A 3e+10; beta 0; Ta 0; @@ -2876,7 +2898,7 @@ reactions un-named-reaction-129 { type reversibleArrheniusReaction; - reaction "CH + CH4 = H + C2H4"; + reaction "CH + CH4 = C2H4 + H"; A 6e+10; beta 0; Ta 0; @@ -2889,7 +2911,7 @@ reactions { A 2.69e+22; beta -3.74; - Ta 974.178; + Ta 974.233; } kInf { @@ -2907,7 +2929,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -2974,6 +2996,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -2981,23 +3004,23 @@ reactions un-named-reaction-131 { type reversibleArrheniusReaction; - reaction "CH + CO2 = HCO + CO"; + reaction "CH + CO2 = CO + HCO"; A 1.9e+11; beta 0; - Ta 7946.4; + Ta 7946.84; } un-named-reaction-132 { type reversibleArrheniusReaction; - reaction "CH + CH2O = H + CH2CO"; + reaction "CH + CH2O = CH2CO + H"; A 9.46e+10; beta 0; - Ta -259.143; + Ta -259.158; } un-named-reaction-133 { type reversibleArrheniusReaction; - reaction "CH + HCCO = CO + C2H2"; + reaction "CH + HCCO = C2H2 + CO"; A 5e+10; beta 0; Ta 0; @@ -3005,31 +3028,31 @@ reactions un-named-reaction-134 { type irreversibleArrheniusReaction; - reaction "CH2 + O2 = OH + H + CO"; + reaction "CH2 + O2 = CO + H + OH"; A 5e+09; beta 0; - Ta 754.787; + Ta 754.829; } un-named-reaction-135 { type reversibleArrheniusReaction; - reaction "CH2 + H2 = H + CH3"; + reaction "CH2 + H2 = CH3 + H"; A 500; beta 2; - Ta 3638.07; + Ta 3638.28; } un-named-reaction-136 { type reversibleArrheniusReaction; - reaction "2CH2 = H2 + C2H2"; + reaction "2CH2 = C2H2 + H2"; A 1.6e+12; beta 0; - Ta 6010.12; + Ta 6010.45; } un-named-reaction-137 { type reversibleArrheniusReaction; - reaction "CH2 + CH3 = H + C2H4"; + reaction "CH2 + CH3 = C2H4 + H"; A 4e+10; beta 0; Ta 0; @@ -3040,7 +3063,7 @@ reactions reaction "CH2 + CH4 = 2CH3"; A 2460; beta 2; - Ta 4161.39; + Ta 4161.63; } un-named-reaction-139 { @@ -3050,13 +3073,13 @@ reactions { A 2.69e+27; beta -5.11; - Ta 3570.14; + Ta 3570.34; } kInf { A 8.1e+08; beta 0.5; - Ta 2269.39; + Ta 2269.52; } F { @@ -3068,7 +3091,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -3135,6 +3158,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -3153,20 +3177,20 @@ reactions reaction "CH2(S) + N2 = CH2 + N2"; A 1.5e+10; beta 0; - Ta 301.915; + Ta 301.932; } un-named-reaction-142 { type reversibleArrheniusReaction; - reaction "CH2(S) + AR = CH2 + AR"; + reaction "AR + CH2(S) = AR + CH2"; A 9e+09; beta 0; - Ta 301.915; + Ta 301.932; } un-named-reaction-143 { type reversibleArrheniusReaction; - reaction "CH2(S) + O2 = H + OH + CO"; + reaction "CH2(S) + O2 = CO + H + OH"; A 2.8e+10; beta 0; Ta 0; @@ -3195,13 +3219,13 @@ reactions { A 1.88e+32; beta -6.36; - Ta 2536.08; + Ta 2536.23; } kInf { A 4.82e+14; beta -1.16; - Ta 576.154; + Ta 576.186; } F { @@ -3213,7 +3237,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -3280,6 +3304,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -3295,10 +3320,10 @@ reactions un-named-reaction-148 { type reversibleArrheniusReaction; - reaction "CH2(S) + CH3 = H + C2H4"; + reaction "CH2(S) + CH3 = C2H4 + H"; A 1.2e+10; beta 0; - Ta -286.819; + Ta -286.835; } un-named-reaction-149 { @@ -3306,7 +3331,7 @@ reactions reaction "CH2(S) + CH4 = 2CH3"; A 1.6e+10; beta 0; - Ta -286.819; + Ta -286.835; } un-named-reaction-150 { @@ -3327,7 +3352,7 @@ reactions un-named-reaction-152 { type reversibleArrheniusReaction; - reaction "CH2(S) + CO2 = CO + CH2O"; + reaction "CH2(S) + CO2 = CH2O + CO"; A 1.4e+10; beta 0; Ta 0; @@ -3335,34 +3360,34 @@ reactions un-named-reaction-153 { type reversibleArrheniusReaction; - reaction "CH2(S) + C2H6 = CH3 + C2H5"; + reaction "C2H6 + CH2(S) = C2H5 + CH3"; A 4e+10; beta 0; - Ta -276.755; + Ta -276.771; } un-named-reaction-154 { type reversibleArrheniusReaction; - reaction "CH3 + O2 = O + CH3O"; + reaction "CH3 + O2 = CH3O + O"; A 3.56e+10; beta 0; - Ta 15337.3; + Ta 15338.1; } un-named-reaction-155 { type reversibleArrheniusReaction; - reaction "CH3 + O2 = OH + CH2O"; + reaction "CH3 + O2 = CH2O + OH"; A 2.31e+09; beta 0; - Ta 10222.3; + Ta 10222.9; } un-named-reaction-156 { type reversibleArrheniusReaction; - reaction "CH3 + H2O2 = HO2 + CH4"; + reaction "CH3 + H2O2 = CH4 + HO2"; A 24.5; beta 2.47; - Ta 2606.53; + Ta 2606.68; } un-named-reaction-157 { @@ -3372,13 +3397,13 @@ reactions { A 3.4e+35; beta -7.03; - Ta 1389.81; + Ta 1389.89; } kInf { A 6.77e+13; beta -1.18; - Ta 329.087; + Ta 329.106; } F { @@ -3390,7 +3415,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -3457,6 +3482,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -3464,10 +3490,10 @@ reactions un-named-reaction-158 { type reversibleArrheniusReaction; - reaction "2CH3 = H + C2H5"; + reaction "2CH3 = C2H5 + H"; A 6.84e+09; beta 0.1; - Ta 5333.83; + Ta 5334.13; } un-named-reaction-159 { @@ -3480,10 +3506,10 @@ reactions un-named-reaction-160 { type reversibleArrheniusReaction; - reaction "CH3 + CH2O = HCO + CH4"; + reaction "CH2O + CH3 = CH4 + HCO"; A 3.32; beta 2.81; - Ta 2948.7; + Ta 2948.87; } un-named-reaction-161 { @@ -3491,7 +3517,7 @@ reactions reaction "CH3 + CH3OH = CH2OH + CH4"; A 30000; beta 1.5; - Ta 5001.72; + Ta 5002; } un-named-reaction-162 { @@ -3499,41 +3525,41 @@ reactions reaction "CH3 + CH3OH = CH3O + CH4"; A 10000; beta 1.5; - Ta 5001.72; + Ta 5002; } un-named-reaction-163 { type reversibleArrheniusReaction; - reaction "CH3 + C2H4 = C2H3 + CH4"; + reaction "C2H4 + CH3 = C2H3 + CH4"; A 227; beta 2; - Ta 4629.36; + Ta 4629.62; } un-named-reaction-164 { type reversibleArrheniusReaction; - reaction "CH3 + C2H6 = C2H5 + CH4"; + reaction "C2H6 + CH3 = C2H5 + CH4"; A 6140; beta 1.74; - Ta 5258.35; + Ta 5258.64; } un-named-reaction-165 { type reversibleArrheniusReaction; - reaction "HCO + H2O = H + CO + H2O"; + reaction "H2O + HCO = CO + H + H2O"; A 1.5e+15; beta -1; - Ta 8554.25; + Ta 8554.73; } un-named-reaction-166 { type reversiblethirdBodyArrheniusReaction; - reaction "HCO = H + CO"; + reaction "HCO = CO + H"; A 1.87e+14; beta -1; - Ta 8554.25; + Ta 8554.73; coeffs -65 +66 ( (H2 2) (H 1) @@ -3600,72 +3626,73 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-167 { type reversibleArrheniusReaction; - reaction "HCO + O2 = HO2 + CO"; + reaction "HCO + O2 = CO + HO2"; A 1.345e+10; beta 0; - Ta 201.276; + Ta 201.288; } un-named-reaction-168 { type reversibleArrheniusReaction; - reaction "CH2OH + O2 = HO2 + CH2O"; + reaction "CH2OH + O2 = CH2O + HO2"; A 1.8e+10; beta 0; - Ta 452.872; + Ta 452.898; } un-named-reaction-169 { type reversibleArrheniusReaction; - reaction "CH3O + O2 = HO2 + CH2O"; + reaction "CH3O + O2 = CH2O + HO2"; A 4.28e-16; beta 7.6; - Ta -1776.27; + Ta -1776.37; } un-named-reaction-170 { type reversibleArrheniusReaction; - reaction "C2H + O2 = HCO + CO"; + reaction "C2H + O2 = CO + HCO"; A 1e+10; beta 0; - Ta -379.909; + Ta -379.931; } un-named-reaction-171 { type reversibleArrheniusReaction; - reaction "C2H + H2 = H + C2H2"; + reaction "C2H + H2 = C2H2 + H"; A 5.68e+07; beta 0.9; - Ta 1002.86; + Ta 1002.92; } un-named-reaction-172 { type reversibleArrheniusReaction; - reaction "C2H3 + O2 = HCO + CH2O"; + reaction "C2H3 + O2 = CH2O + HCO"; A 4.58e+13; beta -1.39; - Ta 510.739; + Ta 510.768; } un-named-reaction-173 { type reversibleArrheniusTroeFallOffReaction; - reaction "C2H4 = H2 + C2H2"; + reaction "C2H4 = C2H2 + H2"; k0 { A 1.58e+48; beta -9.3; - Ta 49212.1; + Ta 49214.9; } kInf { A 8e+12; beta 0.44; - Ta 43661.9; + Ta 43664.4; } F { @@ -3677,7 +3704,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -3744,6 +3771,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -3751,23 +3779,23 @@ reactions un-named-reaction-174 { type reversibleArrheniusReaction; - reaction "C2H5 + O2 = HO2 + C2H4"; + reaction "C2H5 + O2 = C2H4 + HO2"; A 8.4e+08; beta 0; - Ta 1949.87; + Ta 1949.98; } un-named-reaction-175 { type reversibleArrheniusReaction; - reaction "HCCO + O2 = OH + 2CO"; + reaction "HCCO + O2 = 2CO + OH"; A 3.2e+09; beta 0; - Ta 429.725; + Ta 429.75; } un-named-reaction-176 { type reversibleArrheniusReaction; - reaction "2HCCO = 2CO + C2H2"; + reaction "2HCCO = C2H2 + 2CO"; A 1e+10; beta 0; Ta 0; @@ -3778,7 +3806,7 @@ reactions reaction "N + NO = N2 + O"; A 2.7e+10; beta 0; - Ta 178.633; + Ta 178.643; } un-named-reaction-178 { @@ -3786,15 +3814,15 @@ reactions reaction "N + O2 = NO + O"; A 9e+06; beta 1; - Ta 3270.74; + Ta 3270.93; } un-named-reaction-179 { type reversibleArrheniusReaction; - reaction "N + OH = NO + H"; + reaction "N + OH = H + NO"; A 3.36e+10; beta 0; - Ta 193.729; + Ta 193.74; } un-named-reaction-180 { @@ -3802,7 +3830,7 @@ reactions reaction "N2O + O = N2 + O2"; A 1.4e+09; beta 0; - Ta 5439.5; + Ta 5439.8; } un-named-reaction-181 { @@ -3810,23 +3838,23 @@ reactions reaction "N2O + O = 2NO"; A 2.9e+10; beta 0; - Ta 11648.9; + Ta 11649.5; } un-named-reaction-182 { type reversibleArrheniusReaction; - reaction "N2O + H = N2 + OH"; + reaction "H + N2O = N2 + OH"; A 3.87e+11; beta 0; - Ta 9500.25; + Ta 9500.79; } un-named-reaction-183 { type reversibleArrheniusReaction; - reaction "N2O + OH = N2 + HO2"; + reaction "N2O + OH = HO2 + N2"; A 2e+09; beta 0; - Ta 10597.2; + Ta 10597.8; } un-named-reaction-184 { @@ -3836,13 +3864,13 @@ reactions { A 6.37e+11; beta 0; - Ta 28500.8; + Ta 28502.4; } kInf { A 7.91e+10; beta 0; - Ta 28188.8; + Ta 28190.4; } F { @@ -3850,7 +3878,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -3917,6 +3945,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -3927,7 +3956,7 @@ reactions reaction "HO2 + NO = NO2 + OH"; A 2.11e+09; beta 0; - Ta -241.532; + Ta -241.545; } un-named-reaction-186 { @@ -3937,7 +3966,7 @@ reactions beta -1.41; Ta 0; coeffs -65 +66 ( (H2 2) (H 1) @@ -4004,6 +4033,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -4013,20 +4043,20 @@ reactions reaction "NO2 + O = NO + O2"; A 3.9e+09; beta 0; - Ta -120.766; + Ta -120.773; } un-named-reaction-188 { type reversibleArrheniusReaction; - reaction "NO2 + H = NO + OH"; + reaction "H + NO2 = NO + OH"; A 1.32e+11; beta 0; - Ta 181.149; + Ta 181.159; } un-named-reaction-189 { type reversibleArrheniusReaction; - reaction "NH + O = NO + H"; + reaction "NH + O = H + NO"; A 4e+10; beta 0; Ta 0; @@ -4034,15 +4064,15 @@ reactions un-named-reaction-190 { type reversibleArrheniusReaction; - reaction "NH + H = N + H2"; + reaction "H + NH = H2 + N"; A 3.2e+10; beta 0; - Ta 166.053; + Ta 166.062; } un-named-reaction-191 { type reversibleArrheniusReaction; - reaction "NH + OH = HNO + H"; + reaction "NH + OH = H + HNO"; A 2e+10; beta 0; Ta 0; @@ -4050,7 +4080,7 @@ reactions un-named-reaction-192 { type reversibleArrheniusReaction; - reaction "NH + OH = N + H2O"; + reaction "NH + OH = H2O + N"; A 2e+06; beta 1.2; Ta 0; @@ -4061,7 +4091,7 @@ reactions reaction "NH + O2 = HNO + O"; A 461; beta 2; - Ta 3270.74; + Ta 3270.93; } un-named-reaction-194 { @@ -4069,12 +4099,12 @@ reactions reaction "NH + O2 = NO + OH"; A 1280; beta 1.5; - Ta 50.3191; + Ta 50.322; } un-named-reaction-195 { type reversibleArrheniusReaction; - reaction "NH + N = N2 + H"; + reaction "N + NH = H + N2"; A 1.5e+10; beta 0; Ta 0; @@ -4082,10 +4112,10 @@ reactions un-named-reaction-196 { type reversibleArrheniusReaction; - reaction "NH + H2O = HNO + H2"; + reaction "H2O + NH = H2 + HNO"; A 2e+10; beta 0; - Ta 6969.2; + Ta 6969.59; } un-named-reaction-197 { @@ -4098,7 +4128,7 @@ reactions un-named-reaction-198 { type reversibleArrheniusReaction; - reaction "NH + NO = N2O + H"; + reaction "NH + NO = H + N2O"; A 3.65e+11; beta -0.45; Ta 0; @@ -4106,7 +4136,7 @@ reactions un-named-reaction-199 { type reversibleArrheniusReaction; - reaction "NH2 + O = OH + NH"; + reaction "NH2 + O = NH + OH"; A 3e+09; beta 0; Ta 0; @@ -4122,23 +4152,23 @@ reactions un-named-reaction-201 { type reversibleArrheniusReaction; - reaction "NH2 + H = NH + H2"; + reaction "H + NH2 = H2 + NH"; A 4e+10; beta 0; - Ta 1836.65; + Ta 1836.75; } un-named-reaction-202 { type reversibleArrheniusReaction; - reaction "NH2 + OH = NH + H2O"; + reaction "NH2 + OH = H2O + NH"; A 90000; beta 1.5; - Ta -231.468; + Ta -231.481; } un-named-reaction-203 { type reversibleArrheniusReaction; - reaction "NNH = N2 + H"; + reaction "NNH = H + N2"; A 3.3e+08; beta 0; Ta 0; @@ -4146,12 +4176,12 @@ reactions un-named-reaction-204 { type reversiblethirdBodyArrheniusReaction; - reaction "NNH = N2 + H"; + reaction "NNH = H + N2"; A 1.3e+11; beta -0.11; - Ta 2505.89; + Ta 2506.03; coeffs -65 +66 ( (H2 2) (H 1) @@ -4218,6 +4248,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -4232,7 +4263,7 @@ reactions un-named-reaction-206 { type reversibleArrheniusReaction; - reaction "NNH + O = OH + N2"; + reaction "NNH + O = N2 + OH"; A 2.5e+10; beta 0; Ta 0; @@ -4248,7 +4279,7 @@ reactions un-named-reaction-208 { type reversibleArrheniusReaction; - reaction "NNH + H = H2 + N2"; + reaction "H + NNH = H2 + N2"; A 5e+10; beta 0; Ta 0; @@ -4264,7 +4295,7 @@ reactions un-named-reaction-210 { type reversibleArrheniusReaction; - reaction "NNH + CH3 = CH4 + N2"; + reaction "CH3 + NNH = CH4 + N2"; A 2.5e+10; beta 0; Ta 0; @@ -4275,9 +4306,9 @@ reactions reaction "H + NO = HNO"; A 4.48e+13; beta -1.32; - Ta 372.362; + Ta 372.382; coeffs -65 +66 ( (H2 2) (H 1) @@ -4344,6 +4375,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -4358,18 +4390,18 @@ reactions un-named-reaction-213 { type reversibleArrheniusReaction; - reaction "HNO + H = H2 + NO"; + reaction "H + HNO = H2 + NO"; A 9e+08; beta 0.72; - Ta 332.106; + Ta 332.125; } un-named-reaction-214 { type reversibleArrheniusReaction; - reaction "HNO + OH = NO + H2O"; + reaction "HNO + OH = H2O + NO"; A 13000; beta 1.9; - Ta -478.032; + Ta -478.059; } un-named-reaction-215 { @@ -4377,7 +4409,7 @@ reactions reaction "HNO + O2 = HO2 + NO"; A 1e+10; beta 0; - Ta 6541.49; + Ta 6541.85; } un-named-reaction-216 { @@ -4390,7 +4422,7 @@ reactions un-named-reaction-217 { type reversibleArrheniusReaction; - reaction "CN + OH = NCO + H"; + reaction "CN + OH = H + NCO"; A 4e+10; beta 0; Ta 0; @@ -4401,7 +4433,7 @@ reactions reaction "CN + H2O = HCN + OH"; A 8e+09; beta 0; - Ta 3753.81; + Ta 3754.02; } un-named-reaction-219 { @@ -4409,20 +4441,20 @@ reactions reaction "CN + O2 = NCO + O"; A 6.14e+09; beta 0; - Ta -221.404; + Ta -221.417; } un-named-reaction-220 { type reversibleArrheniusReaction; - reaction "CN + H2 = HCN + H"; + reaction "CN + H2 = H + HCN"; A 295; beta 2.45; - Ta 1127.15; + Ta 1127.21; } un-named-reaction-221 { type reversibleArrheniusReaction; - reaction "NCO + O = NO + CO"; + reaction "NCO + O = CO + NO"; A 2.35e+10; beta 0; Ta 0; @@ -4430,7 +4462,7 @@ reactions un-named-reaction-222 { type reversibleArrheniusReaction; - reaction "NCO + H = NH + CO"; + reaction "H + NCO = CO + NH"; A 5.4e+10; beta 0; Ta 0; @@ -4438,7 +4470,7 @@ reactions un-named-reaction-223 { type reversibleArrheniusReaction; - reaction "NCO + OH = NO + H + CO"; + reaction "NCO + OH = CO + H + NO"; A 2.5e+09; beta 0; Ta 0; @@ -4446,7 +4478,7 @@ reactions un-named-reaction-224 { type reversibleArrheniusReaction; - reaction "NCO + N = N2 + CO"; + reaction "N + NCO = CO + N2"; A 2e+10; beta 0; Ta 0; @@ -4454,20 +4486,20 @@ reactions un-named-reaction-225 { type reversibleArrheniusReaction; - reaction "NCO + O2 = NO + CO2"; + reaction "NCO + O2 = CO2 + NO"; A 2e+09; beta 0; - Ta 10063.8; + Ta 10064.4; } un-named-reaction-226 { type reversiblethirdBodyArrheniusReaction; - reaction "NCO = N + CO"; + reaction "NCO = CO + N"; A 3.1e+11; beta 0; - Ta 27197.5; + Ta 27199; coeffs -65 +66 ( (H2 2) (H 1) @@ -4534,34 +4566,35 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-227 { type reversibleArrheniusReaction; - reaction "NCO + NO = N2O + CO"; + reaction "NCO + NO = CO + N2O"; A 1.9e+14; beta -1.52; - Ta 372.362; + Ta 372.382; } un-named-reaction-228 { type reversibleArrheniusReaction; - reaction "NCO + NO = N2 + CO2"; + reaction "NCO + NO = CO2 + N2"; A 3.8e+15; beta -2; - Ta 402.553; + Ta 402.576; } un-named-reaction-229 { type reversiblethirdBodyArrheniusReaction; - reaction "HCN = H + CN"; + reaction "HCN = CN + H"; A 1.04e+26; beta -3.3; - Ta 63704; + Ta 63707.6; coeffs -65 +66 ( (H2 2) (H 1) @@ -4628,24 +4661,25 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-230 { type reversibleArrheniusReaction; - reaction "HCN + O = NCO + H"; + reaction "HCN + O = H + NCO"; A 20.3; beta 2.64; - Ta 2505.89; + Ta 2506.03; } un-named-reaction-231 { type reversibleArrheniusReaction; - reaction "HCN + O = NH + CO"; + reaction "HCN + O = CO + NH"; A 5.07; beta 2.64; - Ta 2505.89; + Ta 2506.03; } un-named-reaction-232 { @@ -4653,31 +4687,31 @@ reactions reaction "HCN + O = CN + OH"; A 3.91e+06; beta 1.58; - Ta 13384.9; + Ta 13385.6; } un-named-reaction-233 { type reversibleArrheniusReaction; - reaction "HCN + OH = HOCN + H"; + reaction "HCN + OH = H + HOCN"; A 1100; beta 2.03; - Ta 6727.67; + Ta 6728.05; } un-named-reaction-234 { type reversibleArrheniusReaction; - reaction "HCN + OH = HNCO + H"; + reaction "HCN + OH = H + HNCO"; A 4.4; beta 2.26; - Ta 3220.42; + Ta 3220.61; } un-named-reaction-235 { type reversibleArrheniusReaction; - reaction "HCN + OH = NH2 + CO"; + reaction "HCN + OH = CO + NH2"; A 0.16; beta 2.56; - Ta 4528.72; + Ta 4528.98; } un-named-reaction-236 { @@ -4687,7 +4721,7 @@ reactions { A 1.4e+20; beta -3.4; - Ta 956.063; + Ta 956.117; } kInf { @@ -4701,7 +4735,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -4768,6 +4802,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -4775,10 +4810,10 @@ reactions un-named-reaction-237 { type reversibleArrheniusReaction; - reaction "H2CN + N = N2 + CH2"; + reaction "H2CN + N = CH2 + N2"; A 6e+10; beta 0; - Ta 201.276; + Ta 201.288; } un-named-reaction-238 { @@ -4786,7 +4821,7 @@ reactions reaction "C + N2 = CN + N"; A 6.3e+10; beta 0; - Ta 23156.9; + Ta 23158.2; } un-named-reaction-239 { @@ -4794,7 +4829,7 @@ reactions reaction "CH + N2 = HCN + N"; A 3.12e+06; beta 0.88; - Ta 10129.2; + Ta 10129.8; } un-named-reaction-240 { @@ -4804,7 +4839,7 @@ reactions { A 1.3e+19; beta -3.16; - Ta 372.362; + Ta 372.382; } kInf { @@ -4822,7 +4857,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -4889,6 +4924,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -4899,15 +4935,15 @@ reactions reaction "CH2 + N2 = HCN + NH"; A 1e+10; beta 0; - Ta 37236.2; + Ta 37238.2; } un-named-reaction-242 { type reversibleArrheniusReaction; - reaction "CH2(S) + N2 = NH + HCN"; + reaction "CH2(S) + N2 = HCN + NH"; A 1e+08; beta 0; - Ta 32707.4; + Ta 32709.3; } un-named-reaction-243 { @@ -4944,7 +4980,7 @@ reactions un-named-reaction-247 { type reversibleArrheniusReaction; - reaction "CH + NO = N + HCO"; + reaction "CH + NO = HCO + N"; A 2.46e+10; beta 0; Ta 0; @@ -4955,15 +4991,15 @@ reactions reaction "CH2 + NO = H + HNCO"; A 3.1e+14; beta -1.38; - Ta 639.053; + Ta 639.089; } un-named-reaction-249 { type reversibleArrheniusReaction; - reaction "CH2 + NO = OH + HCN"; + reaction "CH2 + NO = HCN + OH"; A 2.9e+11; beta -0.69; - Ta 382.425; + Ta 382.447; } un-named-reaction-250 { @@ -4971,7 +5007,7 @@ reactions reaction "CH2 + NO = H + HCNO"; A 3.8e+10; beta -0.36; - Ta 291.851; + Ta 291.867; } un-named-reaction-251 { @@ -4979,15 +5015,15 @@ reactions reaction "CH2(S) + NO = H + HNCO"; A 3.1e+14; beta -1.38; - Ta 639.053; + Ta 639.089; } un-named-reaction-252 { type reversibleArrheniusReaction; - reaction "CH2(S) + NO = OH + HCN"; + reaction "CH2(S) + NO = HCN + OH"; A 2.9e+11; beta -0.69; - Ta 382.425; + Ta 382.447; } un-named-reaction-253 { @@ -4995,15 +5031,15 @@ reactions reaction "CH2(S) + NO = H + HCNO"; A 3.8e+10; beta -0.36; - Ta 291.851; + Ta 291.867; } un-named-reaction-254 { type reversibleArrheniusReaction; - reaction "CH3 + NO = HCN + H2O"; + reaction "CH3 + NO = H2O + HCN"; A 9.6e+10; beta 0; - Ta 14491.9; + Ta 14492.7; } un-named-reaction-255 { @@ -5011,7 +5047,7 @@ reactions reaction "CH3 + NO = H2CN + OH"; A 1e+09; beta 0; - Ta 10944.4; + Ta 10945; } un-named-reaction-256 { @@ -5032,7 +5068,7 @@ reactions un-named-reaction-258 { type reversibleArrheniusReaction; - reaction "HCNN + O2 = O + HCO + N2"; + reaction "HCNN + O2 = HCO + N2 + O"; A 1.2e+10; beta 0; Ta 0; @@ -5048,7 +5084,7 @@ reactions un-named-reaction-260 { type reversibleArrheniusReaction; - reaction "HCNN + H = CH2 + N2"; + reaction "H + HCNN = CH2 + N2"; A 1e+11; beta 0; Ta 0; @@ -5056,18 +5092,18 @@ reactions un-named-reaction-261 { type reversibleArrheniusReaction; - reaction "HNCO + O = NH + CO2"; + reaction "HNCO + O = CO2 + NH"; A 98000; beta 1.41; - Ta 4277.13; + Ta 4277.37; } un-named-reaction-262 { type reversibleArrheniusReaction; - reaction "HNCO + O = HNO + CO"; + reaction "HNCO + O = CO + HNO"; A 150000; beta 1.57; - Ta 22140.4; + Ta 22141.7; } un-named-reaction-263 { @@ -5075,49 +5111,49 @@ reactions reaction "HNCO + O = NCO + OH"; A 2200; beta 2.11; - Ta 5736.38; + Ta 5736.7; } un-named-reaction-264 { type reversibleArrheniusReaction; - reaction "HNCO + H = NH2 + CO"; + reaction "H + HNCO = CO + NH2"; A 22500; beta 1.7; - Ta 1912.13; + Ta 1912.23; } un-named-reaction-265 { type reversibleArrheniusReaction; - reaction "HNCO + H = H2 + NCO"; + reaction "H + HNCO = H2 + NCO"; A 105; beta 2.5; - Ta 6692.44; + Ta 6692.82; } un-named-reaction-266 { type reversibleArrheniusReaction; - reaction "HNCO + OH = NCO + H2O"; + reaction "HNCO + OH = H2O + NCO"; A 33000; beta 1.5; - Ta 1811.49; + Ta 1811.59; } un-named-reaction-267 { type reversibleArrheniusReaction; - reaction "HNCO + OH = NH2 + CO2"; + reaction "HNCO + OH = CO2 + NH2"; A 3300; beta 1.5; - Ta 1811.49; + Ta 1811.59; } un-named-reaction-268 { type reversiblethirdBodyArrheniusReaction; - reaction "HNCO = NH + CO"; + reaction "HNCO = CO + NH"; A 1.18e+13; beta 0; - Ta 42630.4; + Ta 42632.8; coeffs -65 +66 ( (H2 2) (H 1) @@ -5184,45 +5220,46 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } un-named-reaction-269 { type reversibleArrheniusReaction; - reaction "HCNO + H = H + HNCO"; + reaction "H + HCNO = H + HNCO"; A 2.1e+12; beta -0.69; - Ta 1434.1; + Ta 1434.18; } un-named-reaction-270 { type reversibleArrheniusReaction; - reaction "HCNO + H = OH + HCN"; + reaction "H + HCNO = HCN + OH"; A 2.7e+08; beta 0.18; - Ta 1066.77; + Ta 1066.83; } un-named-reaction-271 { type reversibleArrheniusReaction; - reaction "HCNO + H = NH2 + CO"; + reaction "H + HCNO = CO + NH2"; A 1.7e+11; beta -0.75; - Ta 1454.22; + Ta 1454.3; } un-named-reaction-272 { type reversibleArrheniusReaction; - reaction "HOCN + H = H + HNCO"; + reaction "H + HOCN = H + HNCO"; A 20000; beta 2; - Ta 1006.38; + Ta 1006.44; } un-named-reaction-273 { type reversibleArrheniusReaction; - reaction "HCCO + NO = HCNO + CO"; + reaction "HCCO + NO = CO + HCNO"; A 9e+09; beta 0; Ta 0; @@ -5230,34 +5267,34 @@ reactions un-named-reaction-274 { type reversibleArrheniusReaction; - reaction "CH3 + N = H2CN + H"; + reaction "CH3 + N = H + H2CN"; A 6.1e+11; beta -0.31; - Ta 145.925; + Ta 145.934; } un-named-reaction-275 { type reversibleArrheniusReaction; - reaction "CH3 + N = HCN + H2"; + reaction "CH3 + N = H2 + HCN"; A 3.7e+09; beta 0.15; - Ta -45.2872; + Ta -45.2898; } un-named-reaction-276 { type reversibleArrheniusReaction; - reaction "NH3 + H = NH2 + H2"; + reaction "H + NH3 = H2 + NH2"; A 540; beta 2.4; - Ta 4989.14; + Ta 4989.42; } un-named-reaction-277 { type reversibleArrheniusReaction; - reaction "NH3 + OH = NH2 + H2O"; + reaction "NH3 + OH = H2O + NH2"; A 50000; beta 1.6; - Ta 480.548; + Ta 480.575; } un-named-reaction-278 { @@ -5265,15 +5302,15 @@ reactions reaction "NH3 + O = NH2 + OH"; A 9400; beta 1.94; - Ta 3250.62; + Ta 3250.8; } un-named-reaction-279 { type reversibleArrheniusReaction; - reaction "NH + CO2 = HNO + CO"; + reaction "CO2 + NH = CO + HNO"; A 1e+10; beta 0; - Ta 7220.79; + Ta 7221.2; } un-named-reaction-280 { @@ -5281,28 +5318,28 @@ reactions reaction "CN + NO2 = NCO + NO"; A 6.16e+12; beta -0.752; - Ta 173.601; + Ta 173.611; } un-named-reaction-281 { type reversibleArrheniusReaction; - reaction "NCO + NO2 = N2O + CO2"; + reaction "NCO + NO2 = CO2 + N2O"; A 3.25e+09; beta 0; - Ta -354.75; + Ta -354.77; } un-named-reaction-282 { type reversibleArrheniusReaction; - reaction "N + CO2 = NO + CO"; + reaction "CO2 + N = CO + NO"; A 3e+09; beta 0; - Ta 5686.06; + Ta 5686.38; } un-named-reaction-283 { type irreversibleArrheniusReaction; - reaction "O + CH3 = H + H2 + CO"; + reaction "CH3 + O = CO + H + H2"; A 3.37e+10; beta 0; Ta 0; @@ -5310,15 +5347,15 @@ reactions un-named-reaction-284 { type reversibleArrheniusReaction; - reaction "O + C2H4 = H + CH2CHO"; + reaction "C2H4 + O = CH2CHO + H"; A 6700; beta 1.83; - Ta 110.702; + Ta 110.708; } un-named-reaction-285 { type reversibleArrheniusReaction; - reaction "O + C2H5 = H + CH3CHO"; + reaction "C2H5 + O = CH3CHO + H"; A 1.096e+11; beta 0; Ta 0; @@ -5326,18 +5363,18 @@ reactions un-named-reaction-286 { type reversibleArrheniusReaction; - reaction "OH + HO2 = O2 + H2O"; + reaction "HO2 + OH = H2O + O2"; A 5e+12; beta 0; - Ta 8720.3; + Ta 8720.8; } un-named-reaction-287 { type irreversibleArrheniusReaction; - reaction "OH + CH3 = H2 + CH2O"; + reaction "CH3 + OH = CH2O + H2"; A 8e+06; beta 0.5; - Ta -883.101; + Ta -883.15; } un-named-reaction-288 { @@ -5347,13 +5384,13 @@ reactions { A 4.82e+19; beta -2.8; - Ta 296.883; + Ta 296.9; } kInf { A 1.97e+09; beta 0.43; - Ta -186.181; + Ta -186.191; } F { @@ -5365,7 +5402,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -5432,6 +5469,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -5439,106 +5477,106 @@ reactions un-named-reaction-289 { type irreversibleArrheniusReaction; - reaction "CH2 + O2 = 2H + CO2"; + reaction "CH2 + O2 = CO2 + 2H"; A 5.8e+09; beta 0; - Ta 754.787; + Ta 754.829; } un-named-reaction-290 { type reversibleArrheniusReaction; - reaction "CH2 + O2 = O + CH2O"; + reaction "CH2 + O2 = CH2O + O"; A 2.4e+09; beta 0; - Ta 754.787; + Ta 754.829; } un-named-reaction-291 { type irreversibleArrheniusReaction; - reaction "CH2 + CH2 = 2H + C2H2"; + reaction "2CH2 = C2H2 + 2H"; A 2e+11; beta 0; - Ta 5529.57; + Ta 5529.88; } un-named-reaction-292 { type irreversibleArrheniusReaction; - reaction "CH2(S) + H2O = H2 + CH2O"; + reaction "CH2(S) + H2O = CH2O + H2"; A 6.82e+07; beta 0.25; - Ta -470.484; + Ta -470.51; } un-named-reaction-293 { type reversibleArrheniusReaction; - reaction "C2H3 + O2 = O + CH2CHO"; + reaction "C2H3 + O2 = CH2CHO + O"; A 3.03e+08; beta 0.29; - Ta 5.5351; + Ta 5.53542; } un-named-reaction-294 { type reversibleArrheniusReaction; - reaction "C2H3 + O2 = HO2 + C2H2"; + reaction "C2H3 + O2 = C2H2 + HO2"; A 1337; beta 1.61; - Ta -193.225; + Ta -193.236; } un-named-reaction-295 { type reversibleArrheniusReaction; - reaction "O + CH3CHO = OH + CH2CHO"; + reaction "CH3CHO + O = CH2CHO + OH"; A 2.92e+09; beta 0; - Ta 909.77; + Ta 909.821; } un-named-reaction-296 { type irreversibleArrheniusReaction; - reaction "O + CH3CHO = OH + CH3 + CO"; + reaction "CH3CHO + O = CH3 + CO + OH"; A 2.92e+09; beta 0; - Ta 909.77; + Ta 909.821; } un-named-reaction-297 { type irreversibleArrheniusReaction; - reaction "O2 + CH3CHO = HO2 + CH3 + CO"; + reaction "CH3CHO + O2 = CH3 + CO + HO2"; A 3.01e+10; beta 0; - Ta 19699.9; + Ta 19701; } un-named-reaction-298 { type reversibleArrheniusReaction; - reaction "H + CH3CHO = CH2CHO + H2"; + reaction "CH3CHO + H = CH2CHO + H2"; A 2.05e+06; beta 1.16; - Ta 1210.17; + Ta 1210.24; } un-named-reaction-299 { type irreversibleArrheniusReaction; - reaction "H + CH3CHO = CH3 + H2 + CO"; + reaction "CH3CHO + H = CH3 + CO + H2"; A 2.05e+06; beta 1.16; - Ta 1210.17; + Ta 1210.24; } un-named-reaction-300 { type irreversibleArrheniusReaction; - reaction "OH + CH3CHO = CH3 + H2O + CO"; + reaction "CH3CHO + OH = CH3 + CO + H2O"; A 2.343e+07; beta 0.73; - Ta -560.052; + Ta -560.083; } un-named-reaction-301 { type irreversibleArrheniusReaction; - reaction "HO2 + CH3CHO = CH3 + H2O2 + CO"; + reaction "CH3CHO + HO2 = CH3 + CO + H2O2"; A 3.01e+09; beta 0; - Ta 5999.55; + Ta 5999.89; } un-named-reaction-302 { @@ -5546,23 +5584,23 @@ reactions reaction "CH3 + CH3CHO = CH3 + CH4 + CO"; A 2720; beta 1.77; - Ta 2978.89; + Ta 2979.06; } un-named-reaction-303 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + CH2CO = CH2CHO"; + reaction "CH2CO + H = CH2CHO"; k0 { A 1.012e+36; beta -7.63; - Ta 1939.3; + Ta 1939.41; } kInf { A 4.865e+08; beta 0.422; - Ta -883.101; + Ta -883.15; } F { @@ -5574,7 +5612,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -5641,6 +5679,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -5648,7 +5687,7 @@ reactions un-named-reaction-304 { type irreversibleArrheniusReaction; - reaction "O + CH2CHO = H + CH2 + CO2"; + reaction "CH2CHO + O = CH2 + CO2 + H"; A 1.5e+11; beta 0; Ta 0; @@ -5656,7 +5695,7 @@ reactions un-named-reaction-305 { type irreversibleArrheniusReaction; - reaction "O2 + CH2CHO = OH + CO + CH2O"; + reaction "CH2CHO + O2 = CH2O + CO + OH"; A 1.81e+07; beta 0; Ta 0; @@ -5664,7 +5703,7 @@ reactions un-named-reaction-306 { type irreversibleArrheniusReaction; - reaction "O2 + CH2CHO = OH + 2HCO"; + reaction "CH2CHO + O2 = 2HCO + OH"; A 2.35e+07; beta 0; Ta 0; @@ -5672,7 +5711,7 @@ reactions un-named-reaction-307 { type reversibleArrheniusReaction; - reaction "H + CH2CHO = CH3 + HCO"; + reaction "CH2CHO + H = CH3 + HCO"; A 2.2e+10; beta 0; Ta 0; @@ -5680,7 +5719,7 @@ reactions un-named-reaction-308 { type reversibleArrheniusReaction; - reaction "H + CH2CHO = CH2CO + H2"; + reaction "CH2CHO + H = CH2CO + H2"; A 1.1e+10; beta 0; Ta 0; @@ -5688,7 +5727,7 @@ reactions un-named-reaction-309 { type reversibleArrheniusReaction; - reaction "OH + CH2CHO = H2O + CH2CO"; + reaction "CH2CHO + OH = CH2CO + H2O"; A 1.2e+10; beta 0; Ta 0; @@ -5696,7 +5735,7 @@ reactions un-named-reaction-310 { type reversibleArrheniusReaction; - reaction "OH + CH2CHO = HCO + CH2OH"; + reaction "CH2CHO + OH = CH2OH + HCO"; A 3.01e+10; beta 0; Ta 0; @@ -5704,12 +5743,12 @@ reactions un-named-reaction-311 { type reversibleArrheniusTroeFallOffReaction; - reaction "CH3 + C2H5 = C3H8"; + reaction "C2H5 + CH3 = C3H8"; k0 { A 2.71e+68; beta -16.82; - Ta 6574.19; + Ta 6574.56; } kInf { @@ -5727,7 +5766,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -5794,6 +5833,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -5801,58 +5841,58 @@ reactions un-named-reaction-312 { type reversibleArrheniusReaction; - reaction "O + C3H8 = OH + C3H7"; + reaction "C3H8 + O = C3H7 + OH"; A 193; beta 2.68; - Ta 1869.86; + Ta 1869.96; } un-named-reaction-313 { type reversibleArrheniusReaction; - reaction "H + C3H8 = C3H7 + H2"; + reaction "C3H8 + H = C3H7 + H2"; A 1320; beta 2.54; - Ta 3399.56; + Ta 3399.75; } un-named-reaction-314 { type reversibleArrheniusReaction; - reaction "OH + C3H8 = C3H7 + H2O"; + reaction "C3H8 + OH = C3H7 + H2O"; A 31600; beta 1.8; - Ta 469.981; + Ta 470.007; } un-named-reaction-315 { type reversibleArrheniusReaction; - reaction "C3H7 + H2O2 = HO2 + C3H8"; + reaction "C3H7 + H2O2 = C3H8 + HO2"; A 0.378; beta 2.72; - Ta 754.787; + Ta 754.829; } un-named-reaction-316 { type reversibleArrheniusReaction; - reaction "CH3 + C3H8 = C3H7 + CH4"; + reaction "C3H8 + CH3 = C3H7 + CH4"; A 0.000903; beta 3.65; - Ta 3599.83; + Ta 3600.03; } un-named-reaction-317 { type reversibleArrheniusTroeFallOffReaction; - reaction "CH3 + C2H4 = C3H7"; + reaction "C2H4 + CH3 = C3H7"; k0 { A 3e+57; beta -14.6; - Ta 9142.98; + Ta 9143.5; } kInf { A 2550; beta 1.6; - Ta 2868.19; + Ta 2868.35; } F { @@ -5864,7 +5904,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -5931,6 +5971,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -5938,7 +5979,7 @@ reactions un-named-reaction-318 { type reversibleArrheniusReaction; - reaction "O + C3H7 = C2H5 + CH2O"; + reaction "C3H7 + O = C2H5 + CH2O"; A 9.64e+10; beta 0; Ta 0; @@ -5946,12 +5987,12 @@ reactions un-named-reaction-319 { type reversibleArrheniusTroeFallOffReaction; - reaction "H + C3H7 = C3H8"; + reaction "C3H7 + H = C3H8"; k0 { A 4.42e+55; beta -13.545; - Ta 5714.74; + Ta 5715.06; } kInf { @@ -5969,7 +6010,7 @@ reactions thirdBodyEfficiencies { coeffs -65 +66 ( (H2 2) (H 1) @@ -6036,6 +6077,7 @@ reactions (O- 1) (CH3CO 1) (CHO3- 1) +(C2H5OH 1) ) ; } @@ -6043,15 +6085,15 @@ reactions un-named-reaction-320 { type reversibleArrheniusReaction; - reaction "H + C3H7 = CH3 + C2H5"; + reaction "C3H7 + H = C2H5 + CH3"; A 4060; beta 2.19; - Ta 447.84; + Ta 447.865; } un-named-reaction-321 { type reversibleArrheniusReaction; - reaction "OH + C3H7 = C2H5 + CH2OH"; + reaction "C3H7 + OH = C2H5 + CH2OH"; A 2.41e+10; beta 0; Ta 0; @@ -6059,15 +6101,15 @@ reactions un-named-reaction-322 { type reversibleArrheniusReaction; - reaction "HO2 + C3H7 = O2 + C3H8"; + reaction "C3H7 + HO2 = C3H8 + O2"; A 2.55e+07; beta 0.255; - Ta -474.509; + Ta -474.536; } un-named-reaction-323 { type irreversibleArrheniusReaction; - reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; + reaction "C3H7 + HO2 = C2H5 + CH2O + OH"; A 2.41e+10; beta 0; Ta 0; @@ -6075,7 +6117,7 @@ reactions un-named-reaction-324 { type reversibleArrheniusReaction; - reaction "CH3 + C3H7 = 2C2H5"; + reaction "C3H7 + CH3 = 2C2H5"; A 1.927e+10; beta -0.32; Ta 0; @@ -6083,15 +6125,15 @@ reactions un-named-reaction-325 { type reversibleArrheniusReaction; - reaction "CH + O = HCO+ + E-"; - A 2.51e+08; + reaction "CH + O = E- + HCO+"; + A 2.512e+08; beta 0; - Ta 855.425; + Ta 855.976; } un-named-reaction-326 { type reversibleArrheniusReaction; - reaction "HCO+ + E- = CO + H"; + reaction "E- + HCO+ = CO + H"; A 7.4e+15; beta -0.68; Ta 0; @@ -6099,383 +6141,383 @@ reactions un-named-reaction-327 { type reversibleArrheniusReaction; - reaction "HCO+ + H2O = H3O+ + CO"; - A 1.51e+12; + reaction "H2O + HCO+ = CO + H3O+"; + A 1.506e+12; beta 0; Ta 0; } un-named-reaction-328 { type reversibleArrheniusReaction; - reaction "H3O+ + E- = H2O + H"; - A 2.29e+15; - beta -0.5; + reaction "C2H5OH + HCO+ = C2H4 + CO + H3O+"; + A 6e+11; + beta 0; Ta 0; } un-named-reaction-329 { type reversibleArrheniusReaction; - reaction "H3O+ + E- = OH + H + H"; - A 7.95e+18; - beta -1.37; + reaction "E- + H3O+ = H + H2O"; + A 2.291e+15; + beta -0.5; Ta 0; } un-named-reaction-330 { type reversibleArrheniusReaction; - reaction "H3O+ + E- = H2 + OH"; - A 1.25e+16; - beta -0.5; + reaction "E- + H3O+ = 2H + OH"; + A 7.949e+18; + beta -1.37; Ta 0; } un-named-reaction-331 { type reversibleArrheniusReaction; - reaction "H3O+ + E- = O + H2 + H"; - A 6e+14; - beta -0.3; + reaction "E- + H3O+ = H2 + OH"; + A 1.253e+16; + beta -0.5; Ta 0; } un-named-reaction-332 { type reversibleArrheniusReaction; - reaction "H3O+ + C = HCO+ + H2"; - A 6.02e+09; - beta 0; + reaction "E- + H3O+ = H + H2 + O"; + A 6e+14; + beta -0.3; Ta 0; } un-named-reaction-333 { type reversibleArrheniusReaction; - reaction "HCO+ + CH2CO = C2H3O+ + CO"; - A 1.26e+12; - beta -0.05; + reaction "C + H3O+ = H2 + HCO+"; + A 6.022e+09; + beta 0; Ta 0; } un-named-reaction-334 { type reversibleArrheniusReaction; - reaction "HCO+ + CH3 = C2H3O+ + H"; - A 7.76e+11; - beta -0.01; + reaction "CH2CO + HCO+ = C2H3O+ + CO"; + A 1.259e+12; + beta -0.048; Ta 0; } un-named-reaction-335 { type reversibleArrheniusReaction; - reaction "C2H3O+ + E- = CH2CO + H"; - A 2.29e+15; - beta -0.5; + reaction "CH3 + HCO+ = C2H3O+ + H"; + A 7.763e+11; + beta -0.006; Ta 0; } un-named-reaction-336 { type reversibleArrheniusReaction; - reaction "H3O+ + CH2CO = C2H3O+ + H2O"; - A 1.2e+12; - beta 0; + reaction "C2H3O+ + E- = CH2CO + H"; + A 2.291e+15; + beta -0.5; Ta 0; } un-named-reaction-337 { type reversibleArrheniusReaction; - reaction "C2H3O+ + E- = CO + CH3"; - A 2.4e+14; - beta -0.05; + reaction "CH2CO + H3O+ = C2H3O+ + H2O"; + A 1.204e+12; + beta 0; Ta 0; } un-named-reaction-338 { type reversibleArrheniusReaction; - reaction "C2H3O+ + O = HCO+ + CH2O"; - A 2e+11; - beta 0; + reaction "C2H3O+ + E- = CH3 + CO"; + A 2.403e+14; + beta -0.05; Ta 0; } un-named-reaction-339 { type reversibleArrheniusReaction; - reaction "HCO+ + CH3OH = CH5O+ + CO"; - A 8.71e+11; - beta -0.06; + reaction "C2H3O+ + O = CH2O + HCO+"; + A 2e+11; + beta 0; Ta 0; } un-named-reaction-340 { type reversibleArrheniusReaction; - reaction "H3O+ + CH3OH = CH5O+ + H2O"; - A 1.51e+12; - beta 0; + reaction "CH3OH + HCO+ = CH5O+ + CO"; + A 8.71e+11; + beta -0.056; Ta 0; } un-named-reaction-341 { type reversibleArrheniusReaction; - reaction "CH5O+ + E- = CH3OH + H"; - A 2.4e+14; - beta -0.05; + reaction "CH3OH + H3O+ = CH5O+ + H2O"; + A 1.506e+12; + beta 0; Ta 0; } un-named-reaction-342 { type reversibleArrheniusReaction; - reaction "CH5O+ + CH2CO = C2H3O+ + CH3OH"; - A 1.49e+12; - beta -0.08; - Ta -42.093; + reaction "CH5O+ + E- = CH3OH + H"; + A 2.403e+14; + beta -0.05; + Ta 0; } un-named-reaction-343 { type reversibleArrheniusReaction; - reaction "O2- + H2 = H2O2 + E-"; - A 6.02e+11; - beta 0; - Ta 0; + reaction "CH2CO + CH5O+ = C2H3O+ + CH3OH"; + A 1.486e+12; + beta -0.077; + Ta -41.7345; } un-named-reaction-344 { type reversibleArrheniusReaction; - reaction "O2- + H = HO2 + E-"; - A 7.23e+11; + reaction "H2 + O2- = E- + H2O2"; + A 6.022e+11; beta 0; Ta 0; } un-named-reaction-345 { type reversibleArrheniusReaction; - reaction "O2- + OH = OH- + O2"; - A 6.02e+10; + reaction "H + O2- = E- + HO2"; + A 7.226e+11; beta 0; Ta 0; } un-named-reaction-346 { type reversibleArrheniusReaction; - reaction "O2- + H = OH- + O"; - A 1.08e+12; + reaction "O2- + OH = O2 + OH-"; + A 6.022e+10; beta 0; Ta 0; } un-named-reaction-347 { type reversibleArrheniusReaction; - reaction "OH- + O = HO2 + E-"; - A 1.2e+11; + reaction "H + O2- = O + OH-"; + A 1.084e+12; beta 0; Ta 0; } un-named-reaction-348 { type reversibleArrheniusReaction; - reaction "OH- + H = H2O + E-"; - A 1.08e+12; + reaction "O + OH- = E- + HO2"; + A 1.204e+11; beta 0; Ta 0; } un-named-reaction-349 { type reversibleArrheniusReaction; - reaction "OH- + C = HCO + E-"; - A 3e+11; + reaction "H + OH- = E- + H2O"; + A 1.084e+12; beta 0; Ta 0; } un-named-reaction-350 { type reversibleArrheniusReaction; - reaction "OH- + CH = CH2O + E-"; - A 3e+11; + reaction "C + OH- = E- + HCO"; + A 3.001e+11; beta 0; Ta 0; } un-named-reaction-351 { type reversibleArrheniusReaction; - reaction "OH- + CH3 = CH3OH + E-"; - A 6.02e+11; + reaction "CH + OH- = CH2O + E-"; + A 3.001e+11; beta 0; Ta 0; } un-named-reaction-352 { type reversibleArrheniusReaction; - reaction "CO3- + H = OH- + CO2"; - A 1.02e+11; + reaction "CH3 + OH- = CH3OH + E-"; + A 6.022e+11; beta 0; Ta 0; } un-named-reaction-353 { type reversibleArrheniusReaction; - reaction "CO3- + O = O2- + CO2"; - A 4.6e+10; + reaction "CO3- + H = CO2 + OH-"; + A 1.02e+11; beta 0; Ta 0; } un-named-reaction-354 { type reversibleArrheniusReaction; - reaction "CHO2- + H = CO2 + H2 + E-"; - A 1.16e+11; + reaction "CO3- + O = CO2 + O2-"; + A 4.6e+10; beta 0; Ta 0; } un-named-reaction-355 { type reversibleArrheniusReaction; - reaction "OH- + HCO = CHO2- + H"; - A 2.96e+12; - beta -0.14; - Ta -52.9156; + reaction "CHO2- + H = CO2 + E- + H2"; + A 1.159e+11; + beta 0; + Ta 0; } un-named-reaction-356 { type reversibleArrheniusReaction; - reaction "O- + C = CO + E-"; - A 3.01e+11; - beta 0; - Ta 0; + reaction "HCO + OH- = CHO2- + H"; + A 2.959e+12; + beta -0.14; + Ta -53.0393; } un-named-reaction-357 { type reversibleArrheniusReaction; - reaction "O- + H2 = OH- + H"; - A 1.99e+10; + reaction "C + O- = CO + E-"; + A 3.011e+11; beta 0; Ta 0; } un-named-reaction-358 { type reversibleArrheniusReaction; - reaction "O- + CH4 = OH- + CH3"; - A 6.02e+10; + reaction "H2 + O- = H + OH-"; + A 1.987e+10; beta 0; Ta 0; } un-named-reaction-359 { type reversibleArrheniusReaction; - reaction "O- + H2O = OH- + OH"; - A 8.43e+11; + reaction "CH4 + O- = CH3 + OH-"; + A 6.022e+10; beta 0; Ta 0; } un-named-reaction-360 { type reversibleArrheniusReaction; - reaction "O- + CH2O = OH- + HCO"; - A 5.6e+11; + reaction "H2O + O- = OH + OH-"; + A 8.431e+11; beta 0; Ta 0; } un-named-reaction-361 { type reversibleArrheniusReaction; - reaction "O- + CH2O = CHO2- + H"; - A 1.31e+12; + reaction "CH2O + O- = HCO + OH-"; + A 5.601e+11; beta 0; Ta 0; } un-named-reaction-362 { type reversibleArrheniusReaction; - reaction "O- + C2H6 = C2H5 + OH-"; - A 6.13e+12; - beta -0.5; + reaction "CH2O + O- = CHO2- + H"; + A 1.307e+12; + beta 0; Ta 0; } un-named-reaction-363 { type reversibleArrheniusReaction; - reaction "O- + H = OH + E-"; - A 3.01e+11; - beta 0; + reaction "C2H6 + O- = C2H5 + OH-"; + A 6.13e+12; + beta -0.5; Ta 0; } un-named-reaction-364 { type reversibleArrheniusReaction; - reaction "O- + H2 = H2O + E-"; - A 4.22e+11; + reaction "H + O- = E- + OH"; + A 3.011e+11; beta 0; Ta 0; } un-named-reaction-365 { type reversibleArrheniusReaction; - reaction "O- + CH = HCO + E-"; - A 3.01e+11; + reaction "H2 + O- = E- + H2O"; + A 4.215e+11; beta 0; Ta 0; } un-named-reaction-366 { type reversibleArrheniusReaction; - reaction "O- + CH2 = CH2O + E-"; - A 3.01e+11; + reaction "CH + O- = E- + HCO"; + A 3.011e+11; beta 0; Ta 0; } un-named-reaction-367 { type reversibleArrheniusReaction; - reaction "O- + CO = CO2 + E-"; - A 3.91e+11; + reaction "CH2 + O- = CH2O + E-"; + A 3.011e+11; beta 0; Ta 0; } un-named-reaction-368 { type reversibleArrheniusReaction; - reaction "O- + O = O2 + E-"; - A 8.43e+10; + reaction "CO + O- = CO2 + E-"; + A 3.914e+11; beta 0; Ta 0; } un-named-reaction-369 { type reversibleArrheniusReaction; - reaction "O- + C2H2 = CH2CO + E-"; - A 7.23e+11; + reaction "O + O- = E- + O2"; + A 8.431e+10; beta 0; Ta 0; } un-named-reaction-370 { type reversibleArrheniusReaction; - reaction "O- + H2O = H2O2 + E-"; - A 3.61e+08; + reaction "C2H2 + O- = CH2CO + E-"; + A 7.226e+11; beta 0; Ta 0; } un-named-reaction-371 { type reversibleArrheniusReaction; - reaction "O2- + O = O- + O2"; - A 1.99e+11; + reaction "H2O + O- = E- + H2O2"; + A 3.613e+08; beta 0; Ta 0; } un-named-reaction-372 { type reversibleArrheniusReaction; - reaction "O2- + C2H3O+ = O2 + CH3CO"; - A 2.09e+15; - beta -0.5; + reaction "O + O2- = O- + O2"; + A 1.987e+11; + beta 0; Ta 0; } un-named-reaction-373 { type reversibleArrheniusReaction; - reaction "O2- + C2H3O+ = O2 + CH2CO + H"; - A 1e+15; - beta 0; + reaction "C2H3O+ + O2- = CH3CO + O2"; + A 2.09e+15; + beta -0.5; Ta 0; } un-named-reaction-374 { type reversibleArrheniusReaction; - reaction "O2- + CH5O+ = O2 + CH3 + H2O"; + reaction "C2H3O+ + O2- = CH2CO + H + O2"; A 1e+15; beta 0; Ta 0; @@ -6483,23 +6525,23 @@ reactions un-named-reaction-375 { type reversibleArrheniusReaction; - reaction "O- + C2H3O+ = O + CH3CO"; - A 2.09e+15; - beta -0.5; + reaction "CH5O+ + O2- = CH3 + H2O + O2"; + A 1e+15; + beta 0; Ta 0; } un-named-reaction-376 { type reversibleArrheniusReaction; - reaction "O- + C2H3O+ = O + CH2CO + H"; - A 1e+15; - beta 0; + reaction "C2H3O+ + O- = CH3CO + O"; + A 2.09e+15; + beta -0.5; Ta 0; } un-named-reaction-377 { type reversibleArrheniusReaction; - reaction "O- + C2H3O+ = O + CH2CHO"; + reaction "C2H3O+ + O- = CH2CO + H + O"; A 1e+15; beta 0; Ta 0; @@ -6507,7 +6549,7 @@ reactions un-named-reaction-378 { type reversibleArrheniusReaction; - reaction "O- + CH5O+ = O + CH3 + H2O"; + reaction "C2H3O+ + O- = CH2CHO + O"; A 1e+15; beta 0; Ta 0; @@ -6515,15 +6557,15 @@ reactions un-named-reaction-379 { type reversibleArrheniusReaction; - reaction "CHO3- + C2H3O+ = CH3CO + CO2 + OH"; - A 2e+15; + reaction "CH5O+ + O- = CH3 + H2O + O"; + A 1e+15; beta 0; Ta 0; } un-named-reaction-380 { type reversibleArrheniusReaction; - reaction "CHO3- + CH5O+ = CH3OH + H2O + CO2"; + reaction "C2H3O+ + CHO3- = CH3CO + CO2 + OH"; A 2e+15; beta 0; Ta 0; @@ -6531,150 +6573,159 @@ reactions un-named-reaction-381 { type reversibleArrheniusReaction; - reaction "O2 + E- + O = O2- + O"; - A 3.63e+10; + reaction "CH5O+ + CHO3- = CH3OH + CO2 + H2O"; + A 2e+15; beta 0; Ta 0; } un-named-reaction-382 { type reversibleArrheniusReaction; - reaction "O2 + E- + O2 = O2- + O2"; - A 1.52e+15; - beta -1; - Ta 600.307; + reaction "E- + O + O2 = O + O2-"; + A 3.627e+10; + beta 0; + Ta 0; } un-named-reaction-383 { type reversibleArrheniusReaction; - reaction "O2 + E- + H2O = O2- + H2O"; - A 5.08e+12; - beta 0; - Ta 0; + reaction "E- + 2O2 = O2 + O2-"; + A 1.523e+15; + beta -1; + Ta 600.039; } un-named-reaction-384 { type reversibleArrheniusReaction; - reaction "O2 + E- + N2 = O2- + N2"; - A 3.59e+15; - beta -2; - Ta 69.7021; + reaction "E- + H2O + O2 = H2O + O2-"; + A 5.077e+12; + beta 0; + Ta 0; } un-named-reaction-385 { - type reversiblethirdBodyArrheniusReaction; - reaction "E- + OH = OH-"; - A 1.09e+11; - beta 0; - Ta 0; - coeffs -65 -( -(H2 1) -(H 1) -(O 1) -(O2 0.4) -(OH 1) -(H2O 6.5) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 3) -(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) -(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 0.4) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -(HCO+ 1) -(H3O+ 1) -(E- 1) -(C2H3O+ 1) -(CH5O+ 1) -(O2- 1) -(OH- 1) -(CO3- 1) -(CHO2- 1) -(O- 1) -(CH3CO 1) -(CHO3- 1) -) -; + type reversibleArrheniusReaction; + reaction "E- + N2 + O2 = N2 + O2-"; + A 3.59e+15; + beta -2; + Ta 69.9978; } un-named-reaction-386 { - type reversibleArrheniusReaction; - reaction "OH- + CO2 + O2 = CHO3- + O2"; - A 2.76e+14; + type reversiblethirdBodyArrheniusReaction; + reaction "E- + OH = OH-"; + A 1.088e+11; beta 0; Ta 0; + coeffs +66 +( +(H2 1) +(H 0) +(O 0) +(O2 0.4) +(OH 0) +(H2O 6.5) +(HO2 0) +(H2O2 0) +(C 0) +(CH 0) +(CH2 0) +(CH2(S) 0) +(CH3 0) +(CH4 3) +(CO 0.75) +(CO2 1.5) +(HCO 0) +(CH2O 0) +(CH2OH 0) +(CH3O 0) +(CH3OH 0) +(C2H 0) +(C2H2 0) +(C2H3 0) +(C2H4 0) +(C2H5 0) +(C2H6 0) +(HCCO 0) +(CH2CO 0) +(HCCOH 0) +(N 0) +(NH 0) +(NH2 0) +(NH3 0) +(NNH 0) +(NO 0) +(NO2 0) +(N2O 0) +(HNO 0) +(CN 0) +(HCN 0) +(H2CN 0) +(HCNN 0) +(HCNO 0) +(HOCN 0) +(HNCO 0) +(NCO 0) +(N2 0.4) +(AR 0.35) +(C3H7 0) +(C3H8 0) +(CH2CHO 0) +(CH3CHO 0) +(HCO+ 0) +(H3O+ 0) +(E- 0) +(C2H3O+ 0) +(CH5O+ 0) +(O2- 0) +(OH- 0) +(CO3- 0) +(CHO2- 0) +(O- 0) +(CH3CO 0) +(CHO3- 0) +(C2H5OH 0) +) +; } un-named-reaction-387 { type reversibleArrheniusReaction; - reaction "OH- + CO2 + H2O = CHO3- + H2O"; - A 1.1e+15; + reaction "CO2 + O2 + OH- = CHO3- + O2"; + A 2.76e+14; beta 0; Ta 0; } un-named-reaction-388 { type reversibleArrheniusReaction; - reaction "E- + O + O2 = O- + O2"; - A 3.63e+10; + reaction "CO2 + H2O + OH- = CHO3- + H2O"; + A 1.104e+15; beta 0; Ta 0; } un-named-reaction-389 { type reversibleArrheniusReaction; - reaction "E- + O + O = O- + O"; - A 3.02e+11; + reaction "E- + O + O2 = O- + O2"; + A 3.627e+10; beta 0; Ta 0; } un-named-reaction-390 { type reversibleArrheniusReaction; - reaction "O- + CO2 + O2 = CO3- + O2"; - A 1.12e+14; + reaction "E- + 2O = O + O-"; + A 3.021e+11; + beta 0; + Ta 0; + } + un-named-reaction-391 + { + type reversibleArrheniusReaction; + reaction "CO2 + O- + O2 = CO3- + O2"; + A 1.123e+14; beta 0; Ta 0; } diff --git a/GRI30-Prager/thermo30.dat b/GRI30-Prager/thermo30.dat index e2c9c91..599c913 100644 --- a/GRI30-Prager/thermo30.dat +++ b/GRI30-Prager/thermo30.dat @@ -263,4 +263,8 @@ CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1 0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2 -0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3 -0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4 +C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000.00 1 + 0.65624365e+01 0.15204222e-01-0.53896795e-05 0.86225011e-09-0.51289787e-13 2 +-0.31525621e+05-0.94730202e+01 0.48586957e+01-0.37401726e-02 0.69555378e-04 3 +-0.88654796e-07 0.35168835e-10-0.29996132e+05 0.48018545e+01-0.28257829e+05 4 END diff --git a/GRI30-Prager/thermo30.foam b/GRI30-Prager/thermo30.foam index e1e28d5..14abf1d 100644 --- a/GRI30-Prager/thermo30.foam +++ b/GRI30-Prager/thermo30.foam @@ -1,779 +1,9 @@ -CO3- -{ - specie - { - nMoles 1; - molWeight 60.0099; - nCharges -1; - } - thermodynamics - { - Tlow 150; - Thigh 3500; - Tcommon 339.08; - highCpCoeffs ( 0.940856 0.0190454 -1.7014e-05 7.08746e-09 -1.13505e-12 -75559.1 19.2203 ); - lowCpCoeffs ( 4.90334 -0.0169939 0.000102391 -1.63537e-07 8.82058e-11 -75898.8 3.41191 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HCO+ -{ - specie - { - nMoles 1; - molWeight 29.018; - nCharges 1; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.47397 0.00867156 -1.00315e-05 6.71705e-09 -1.78727e-12 99146.6 8.17571 ); - lowCpCoeffs ( 3.74119 0.00334415 -1.23971e-06 2.11894e-10 -1.37042e-14 98884.1 2.07861 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -OH -{ - specie - { - nMoles 1; - molWeight 17.0074; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 ); - lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CN -{ - specie - { - nMoles 1; - molWeight 26.0179; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.74598 4.34508e-05 2.9706e-07 -6.86518e-11 4.41342e-15 51536.2 2.78676 ); - lowCpCoeffs ( 3.61294 -0.000955513 2.1443e-06 -3.15163e-10 -4.64304e-13 51708.3 3.9805 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H3 -{ - specie - { - nMoles 1; - molWeight 27.0462; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.01672 0.0103302 -4.68082e-06 1.01763e-09 -8.62607e-14 34612.9 7.78732 ); - lowCpCoeffs ( 3.21247 0.00151479 2.59209e-05 -3.57658e-08 1.47151e-11 34859.8 8.51054 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -N2 -{ - specie - { - nMoles 1; - molWeight 28.0134; - nCharges 0; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 ); - lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HOCN -{ - specie - { - nMoles 1; - molWeight 43.0252; - nCharges 0; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1368; - highCpCoeffs ( 5.89785 0.00316789 -1.11801e-06 1.77243e-10 -1.04339e-14 -3706.53 -6.18168 ); - lowCpCoeffs ( 3.78605 0.00688668 -3.21488e-06 5.17196e-10 1.19361e-14 -2826.98 5.63292 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -N -{ - specie - { - nMoles 1; - molWeight 14.0067; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.41594 0.000174891 -1.19024e-07 3.02262e-11 -2.0361e-15 56133.8 4.64961 ); - lowCpCoeffs ( 2.5 0 0 0 0 56104.6 4.19391 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H -{ - specie - { - nMoles 1; - molWeight 25.0303; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.16781 0.00475222 -1.83787e-06 3.0419e-10 -1.77233e-14 67121.1 6.63589 ); - lowCpCoeffs ( 2.88966 0.01341 -2.8477e-05 2.94791e-08 -1.09332e-11 66839.4 6.22296 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H3O+ -{ - specie - { - nMoles 1; - molWeight 43.0451; - nCharges 1; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 5.31372 0.00917378 -3.32204e-06 5.39475e-10 -3.24524e-14 76901.9 -1.67576 ); - lowCpCoeffs ( 4.03587 0.000877295 3.071e-05 -3.92476e-08 1.52969e-11 77864.8 7.86177 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CHO2- -{ - specie - { - nMoles 1; - molWeight 45.0185; - nCharges -1; - } - thermodynamics - { - Tlow 298.15; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 5.97792 0.00324248 -1.46666e-06 2.91809e-10 -2.10705e-14 -58181.3 -7.12854 ); - lowCpCoeffs ( -30.1937 0.254607 -0.000643485 6.92944e-07 -2.65872e-10 -53679.1 147.959 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HNO -{ - specie - { - nMoles 1; - molWeight 31.0141; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.97925 0.00349441 -7.85498e-07 5.74796e-11 -1.93359e-16 11750.6 8.60637 ); - lowCpCoeffs ( 4.53349 -0.00566962 1.84732e-05 -1.71371e-08 5.54546e-12 11548.3 1.74984 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CH2CO -{ - specie - { - nMoles 1; - molWeight 42.0376; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.5113 0.0090036 -4.1694e-06 9.23346e-10 -7.94838e-14 -7551.05 0.632247 ); - lowCpCoeffs ( 2.13584 0.0181189 -1.73947e-05 9.34398e-09 -2.01458e-12 -7042.92 12.2156 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CH3 -{ - specie - { - nMoles 1; - molWeight 15.0351; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.28572 0.0072399 -2.98714e-06 5.95685e-10 -4.67154e-14 16775.6 8.48007 ); - lowCpCoeffs ( 3.67359 0.00201095 5.73022e-06 -6.87117e-09 2.54386e-12 16445 1.60456 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H5 -{ - specie - { - nMoles 1; - molWeight 29.0622; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.95466 0.0173973 -7.98207e-06 1.75218e-09 -1.49642e-13 12857.5 13.4624 ); - lowCpCoeffs ( 4.30647 -0.00418659 4.97143e-05 -5.99127e-08 2.30509e-11 12841.6 4.70721 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H4 -{ - specie - { - nMoles 1; - molWeight 28.0542; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.03611 0.0146454 -6.71078e-06 1.47223e-09 -1.25706e-13 4939.89 10.3054 ); - lowCpCoeffs ( 3.9592 -0.00757052 5.7099e-05 -6.91589e-08 2.69884e-11 5089.78 4.09733 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C3H8 -{ - specie - { - nMoles 1; - molWeight 44.0972; - nCharges 0; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.53414 0.0188722 -6.27185e-06 9.14756e-10 -4.78381e-14 -16467.5 -17.8923 ); - lowCpCoeffs ( 0.933554 0.0264246 6.10597e-06 -2.19775e-08 9.51493e-12 -13958.5 19.2017 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HCN -{ - specie - { - nMoles 1; - molWeight 27.0258; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.80224 0.00314642 -1.06322e-06 1.66198e-10 -9.79976e-15 14407.3 1.57546 ); - lowCpCoeffs ( 2.25899 0.0100512 -1.33518e-05 1.00923e-08 -3.0089e-12 14712.6 8.91644 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H6 -{ - specie - { - nMoles 1; - molWeight 30.0701; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.07188 0.0216853 -1.00256e-05 2.21412e-09 -1.90003e-13 -11426.4 15.1156 ); - lowCpCoeffs ( 4.29142 -0.00550154 5.99438e-05 -7.08466e-08 2.68686e-11 -11522.2 2.66682 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -NH3 -{ - specie - { - nMoles 1; - molWeight 17.0306; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.63445 0.00566626 -1.72787e-06 2.38672e-10 -1.25788e-14 -6544.7 6.56629 ); - lowCpCoeffs ( 4.28603 -0.00466052 2.17185e-05 -2.28089e-08 8.2638e-12 -6741.73 -0.625373 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CO2 -{ - specie - { - nMoles 1; - molWeight 44.01; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.85746 0.00441437 -2.21481e-06 5.2349e-10 -4.72084e-14 -48759.2 2.27164 ); - lowCpCoeffs ( 2.35677 0.0089846 -7.12356e-06 2.45919e-09 -1.437e-13 -48372 9.90105 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CH5O+ -{ - specie - { - nMoles 1; - molWeight 33.0499; - nCharges 1; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 4.02906 0.00937659 -3.05025e-06 4.35879e-10 -2.22472e-14 68531 2.37819 ); - lowCpCoeffs ( 2.66011 0.00734151 7.17005e-06 -8.79319e-09 2.39057e-12 69335.5 11.2326 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -C2H2 -{ - specie - { - nMoles 1; - molWeight 26.0382; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.14757 0.00596167 -2.37295e-06 4.67412e-10 -3.61235e-14 25936 -1.23028 ); - lowCpCoeffs ( 0.808681 0.0233616 -3.55172e-05 2.80152e-08 -8.50073e-12 26429 13.9397 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CH2OH -{ - specie - { - nMoles 1; - molWeight 31.0345; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.69267 0.00864577 -3.75101e-06 7.87235e-10 -6.48554e-14 -3242.51 5.81043 ); - lowCpCoeffs ( 3.86389 0.00559672 5.93272e-06 -1.04532e-08 4.36967e-12 -3193.91 5.47302 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -H2CN -{ - specie - { - nMoles 1; - molWeight 28.0338; - nCharges 0; - } - thermodynamics - { - Tlow 300; - Thigh 4000; - Tcommon 1000; - highCpCoeffs ( 5.2097 0.00296929 -2.85559e-07 -1.63555e-10 3.04326e-14 27677.1 -4.44448 ); - lowCpCoeffs ( 2.85166 0.00569523 1.07114e-06 -1.62261e-09 -2.35111e-13 28637.8 8.99275 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HCCOH -{ - specie - { - nMoles 1; - molWeight 42.0376; - nCharges 0; - } - thermodynamics - { - Tlow 300; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 5.92383 0.00679236 -2.56586e-06 4.49878e-10 -2.99401e-14 7264.63 -7.60177 ); - lowCpCoeffs ( 1.24237 0.0310722 -5.08669e-05 4.31371e-08 -1.40146e-11 8031.61 13.8743 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -H2O2 -{ - specie - { - nMoles 1; - molWeight 34.0147; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.165 0.00490832 -1.90139e-06 3.71186e-10 -2.87908e-14 -17861.8 2.91616 ); - lowCpCoeffs ( 4.27611 -0.000542822 1.67336e-05 -2.15771e-08 8.62454e-12 -17702.6 3.43505 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -HCO -{ - specie - { - nMoles 1; - molWeight 29.0185; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.77217 0.00495696 -2.48446e-06 5.89162e-10 -5.33509e-14 4011.92 9.79834 ); - lowCpCoeffs ( 4.22119 -0.00324393 1.37799e-05 -1.33144e-08 4.33769e-12 3839.56 3.39437 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -NNH -{ - specie - { - nMoles 1; - molWeight 29.0214; - nCharges 0; - } - thermodynamics - { - Tlow 200; - 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; - } -} -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; - } -} -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; - } -} -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; - } -} -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; - } -} -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; - } -} -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; - } -} H2 { specie { nMoles 1; - molWeight 2.01594; + molWeight 2.01588; nCharges 0; } thermodynamics @@ -781,87 +11,21 @@ H2 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 ); + highCpCoeffs ( 3.3372792000E+00 -4.9402473100E-05 4.9945677800E-07 -1.7956639400E-10 2.0025537600E-14 -9.5015892200E+02 -3.2050233100E+00 ); + lowCpCoeffs ( 2.3443311200E+00 7.9805207500E-03 -1.9478151000E-05 2.0157209400E-08 -7.3761176100E-12 -9.1793517300E+02 6.8301023800E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 7.0848e-07; + Ts 109.045; } } -CH3CO +H { specie { nMoles 1; - molWeight 43.0456; - nCharges 0; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 5.31372 0.00917378 -3.32204e-06 5.39475e-10 -3.24524e-14 -3645.04 -1.67576 ); - lowCpCoeffs ( 4.03587 0.000877295 3.071e-05 -3.92476e-08 1.52969e-11 -2682.07 7.86177 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -OH- -{ - specie - { - nMoles 1; - molWeight 17.0079; - nCharges -1; - } - thermodynamics - { - Tlow 298.15; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.83406 0.00107058 -2.62459e-07 3.08376e-11 -1.31384e-15 -18018.7 4.49465 ); - lowCpCoeffs ( 3.4328 0.000619656 -1.89931e-06 2.37366e-09 -8.55104e-13 -18261.3 1.06054 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -CH4 -{ - specie - { - nMoles 1; - molWeight 16.043; + molWeight 1.00794; nCharges 0; } thermodynamics @@ -869,255 +33,13 @@ CH4 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 ); + highCpCoeffs ( 2.5000000100E+00 -2.3084297300E-11 1.6156194800E-14 -4.7351523500E-18 4.9819735700E-22 2.5473659900E+04 -4.4668291400E-01 ); + lowCpCoeffs ( 2.5000000000E+00 7.0533281900E-13 -1.9959196400E-15 2.3008163200E-18 -9.2773233200E-22 2.5473659900E+04 -4.4668285300E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -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; - } -} -E- -{ - specie - { - nMoles 1; - molWeight 0.000545; - nCharges -1; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.5 0 0 0 0 -745.375 -11.7247 ); - lowCpCoeffs ( 2.5 0 0 0 0 -745.375 -11.7247 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -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; - } -} -O2- -{ - specie - { - nMoles 1; - molWeight 31.9993; - nCharges -1; - } - thermodynamics - { - Tlow 298.15; - Thigh 6000; - Tcommon 2008.7; - highCpCoeffs ( 4.25929 0.000224681 -5.1398e-08 7.3546e-12 -3.85587e-16 -7242.63 0.475997 ); - lowCpCoeffs ( 3.10217 0.00279809 -2.26511e-06 8.69165e-10 -1.27219e-13 -6807.48 6.7609 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -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; - } -} -H3O+ -{ - specie - { - nMoles 1; - molWeight 19.0228; - nCharges 1; - } - thermodynamics - { - Tlow 298.15; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.79295 -0.000910854 1.16364e-05 -1.21365e-08 4.2616e-12 70751.2 1.47157 ); - lowCpCoeffs ( 2.49648 0.00572845 -1.83953e-06 2.73577e-10 -1.54094e-14 70972.9 7.45851 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -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; + As 8.74233e-07; + Ts 177.95; } } O @@ -1133,87 +55,21 @@ O 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 ); + highCpCoeffs ( 2.5694207800E+00 -8.5974113700E-05 4.1948458900E-08 -1.0017779900E-11 1.2283369100E-15 2.9217579100E+04 4.7843386400E+00 ); + lowCpCoeffs ( 3.1682671000E+00 -3.2793188400E-03 6.6430639600E-06 -6.1280662400E-09 2.1126597100E-12 2.9122259200E+04 2.0519334600E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 2.04663e-06; + Ts 127.828; } } -O- +O2 { specie { nMoles 1; - molWeight 15.9999; - nCharges -1; - } - thermodynamics - { - Tlow 298.15; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.54475 -4.66695e-05 1.84912e-08 -3.18159e-12 1.98963e-16 11482.3 4.52131 ); - lowCpCoeffs ( 2.90806 -0.00169805 2.9807e-06 -2.43835e-09 7.61229e-13 11413.8 2.80339 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } -} -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; - } -} -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; - } -} -CH2 -{ - specie - { - nMoles 1; - molWeight 14.0271; + molWeight 31.9988; nCharges 0; } thermodynamics @@ -1221,57 +77,35 @@ CH2 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 ); + highCpCoeffs ( 3.2825378400E+00 1.4830875400E-03 -7.5796666900E-07 2.0947055500E-10 -2.1671779400E-14 -1.0884577200E+03 5.4532312900E+00 ); + lowCpCoeffs ( 3.7824563600E+00 -2.9967341600E-03 9.8473020100E-06 -9.6812950900E-09 3.2437283700E-12 -1.0639435600E+03 3.6576757300E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 1.77488e-06; + Ts 146.524; } } -HCNO +OH { 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; - } -} -NH2 -{ - specie - { - nMoles 1; - molWeight 16.0226; + molWeight 17.0073; nCharges 0; } thermodynamics { Tlow 200; - Thigh 6000; + Thigh 3500; 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 ); + highCpCoeffs ( 3.0928876700E+00 5.4842971600E-04 1.2650522800E-07 -8.7946155600E-11 1.1741237600E-14 3.8586570000E+03 4.4766961000E+00 ); + lowCpCoeffs ( 3.9920154300E+00 -2.4013175200E-03 4.6179384100E-06 -3.8811333300E-09 1.3641147000E-12 3.6150805600E+03 -1.0392545800E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 2.11011e-06; + Ts 127.828; } } H2O @@ -1287,35 +121,563 @@ H2O 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 ); + highCpCoeffs ( 3.0339924900E+00 2.1769180400E-03 -1.6407251800E-07 -9.7041987000E-11 1.6820099200E-14 -3.0004297100E+04 4.9667701000E+00 ); + lowCpCoeffs ( 4.1986405600E+00 -2.0364341000E-03 6.5204021100E-06 -5.4879706200E-09 1.7719781700E-12 -3.0293726700E+04 -8.4903220800E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 2.02409e-06; + Ts 745.739; } } -CHO3- +HO2 { specie { nMoles 1; - molWeight 61.0179; - nCharges -1; + molWeight 33.0067; + nCharges 0; } thermodynamics { - Tlow 150; - Thigh 3500.5; - Tcommon 244.14; - highCpCoeffs ( 0.858986 0.0224174 -1.90573e-05 7.92867e-09 -1.30687e-12 -90747.3 20.2318 ); - lowCpCoeffs ( 8.87177 -0.100013 0.000737936 -2.23146e-06 2.62892e-09 -91194 -7.9641 ); + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.0172109000E+00 2.2398201300E-03 -6.3365815000E-07 1.1424637000E-10 -1.0790853500E-14 1.1185671300E+02 3.7851021500E+00 ); + lowCpCoeffs ( 4.3017980100E+00 -4.7491205100E-03 2.1158289100E-05 -2.4276389400E-08 9.2922512400E-12 2.9480804000E+02 3.7166624500E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 1.80261e-06; + Ts 146.524; + } +} +H2O2 +{ + specie + { + nMoles 1; + molWeight 34.0147; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.1650028500E+00 4.9083169400E-03 -1.9013922500E-06 3.7118598600E-10 -2.8790830500E-14 -1.7861787700E+04 2.9161566200E+00 ); + lowCpCoeffs ( 4.2761126900E+00 -5.4282241700E-04 1.6733570100E-05 -2.1577081300E-08 8.6245436300E-12 -1.7702582100E+04 3.4350507400E+00 ); + } + transport + { + As 1.82993e-06; + Ts 146.524; + } +} +C +{ + specie + { + nMoles 1; + molWeight 12.011; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.4926688800E+00 4.7988928400E-05 -7.2433502000E-08 3.7429102900E-11 -4.8727789300E-15 8.5451295300E+04 4.8015037300E+00 ); + lowCpCoeffs ( 2.5542395500E+00 -3.2153772400E-04 7.3379224500E-07 -7.3223488900E-10 2.6652144600E-13 8.5443883200E+04 4.5313084800E+00 ); + } + transport + { + As 1.24937e-06; + Ts 122.91; + } +} +CH +{ + specie + { + nMoles 1; + molWeight 13.0189; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.8784647300E+00 9.7091368100E-04 1.4444565500E-07 -1.3068784900E-10 1.7607938300E-14 7.1012436400E+04 5.4849799900E+00 ); + lowCpCoeffs ( 3.4898166500E+00 3.2383554100E-04 -1.6889906500E-06 3.1621732700E-09 -1.4060906700E-12 7.0797293400E+04 2.0840110800E+00 ); + } + transport + { + As 1.84618e-06; + Ts 127.828; + } +} +CH2 +{ + specie + { + nMoles 1; + molWeight 14.0269; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.8741011300E+00 3.6563929200E-03 -1.4089459700E-06 2.6017954900E-10 -1.8772756700E-14 4.6263604000E+04 6.1711932400E+00 ); + lowCpCoeffs ( 3.7626786700E+00 9.6887214300E-04 2.7948984100E-06 -3.8509115300E-09 1.6874171900E-12 4.6004040100E+04 1.5625318500E+00 ); + } + transport + { + As 9.49616e-07; + Ts 177.057; + } +} +CH2(S) +{ + specie + { + nMoles 1; + molWeight 14.0269; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.2920384200E+00 4.6558863700E-03 -2.0119194700E-06 4.1790600000E-10 -3.3971636500E-14 5.0925999700E+04 8.6265016900E+00 ); + lowCpCoeffs ( 4.1986041100E+00 -2.3666141900E-03 8.2329622000E-06 -6.6881598100E-09 1.9431473700E-12 5.0496816300E+04 -7.6911896700E-01 ); + } + transport + { + As 9.49616e-07; + Ts 177.057; + } +} +CH3 +{ + specie + { + nMoles 1; + molWeight 15.0348; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.2857177200E+00 7.2399003700E-03 -2.9871434800E-06 5.9568464400E-10 -4.6715439400E-14 1.6775584300E+04 8.4800717900E+00 ); + lowCpCoeffs ( 3.6735904000E+00 2.0109517500E-03 5.7302185600E-06 -6.8711742500E-09 2.5438573400E-12 1.6444998800E+04 1.6045643300E+00 ); + } + transport + { + As 9.83143e-07; + Ts 177.057; + } +} +CH4 +{ + specie + { + nMoles 1; + molWeight 16.0428; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 7.4851495000E-02 1.3390946700E-02 -5.7328580900E-06 1.2229253500E-09 -1.0181523000E-13 -9.4683445900E+03 1.8437318000E+01 ); + lowCpCoeffs ( 5.1498761300E+00 -1.3670978800E-02 4.9180059900E-05 -4.8474302600E-08 1.6669395600E-11 -1.0246647600E+04 -4.6413037600E+00 ); + } + transport + { + As 1.04644e-06; + Ts 174.74; + } +} +CO +{ + specie + { + nMoles 1; + molWeight 28.0104; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.7151856100E+00 2.0625274300E-03 -9.9882577100E-07 2.3005300800E-10 -2.0364771600E-14 -1.4151872400E+04 7.8186877200E+00 ); + lowCpCoeffs ( 3.5795334700E+00 -6.1035368000E-04 1.0168143300E-06 9.0700588400E-10 -9.0442449900E-13 -1.4344086000E+04 3.5084092800E+00 ); + } + transport + { + As 1.50375e-06; + Ts 139.68; + } +} +CO2 +{ + specie + { + nMoles 1; + molWeight 44.0098; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.8574602900E+00 4.4143702600E-03 -2.2148140400E-06 5.2349018800E-10 -4.7208416400E-14 -4.8759166000E+04 2.2716380600E+00 ); + lowCpCoeffs ( 2.3567735200E+00 8.9845967700E-03 -7.1235626900E-06 2.4591902200E-09 -1.4369954800E-13 -4.8371969700E+04 9.9010522200E+00 ); + } + transport + { + As 1.67089e-06; + Ts 276.956; + } +} +HCO +{ + specie + { + nMoles 1; + molWeight 29.0183; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.7721743800E+00 4.9569552600E-03 -2.4844561300E-06 5.8916177800E-10 -5.3350871100E-14 4.0119181500E+03 9.7983449200E+00 ); + lowCpCoeffs ( 4.2211858400E+00 -3.2439253200E-03 1.3779944600E-05 -1.3314409300E-08 4.3376886500E-12 3.8395649600E+03 3.3943724300E+00 ); + } + transport + { + As 1.41754e-06; + Ts 492.739; + } +} +CH2O +{ + specie + { + nMoles 1; + molWeight 30.0263; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.7606900800E+00 9.2000008200E-03 -4.4225881300E-06 1.0064121200E-09 -8.8385564000E-14 -1.3995832300E+04 1.3656323000E+01 ); + lowCpCoeffs ( 4.7937231500E+00 -9.9083336900E-03 3.7322000800E-05 -3.7928526100E-08 1.3177265200E-11 -1.4308956700E+04 6.0281290000E-01 ); + } + transport + { + As 1.44195e-06; + Ts 492.739; + } +} +CH2OH +{ + specie + { + nMoles 1; + molWeight 31.0342; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.6926656900E+00 8.6457679700E-03 -3.7510112000E-06 7.8723463600E-10 -6.4855420100E-14 -3.2425062700E+03 5.8104321500E+00 ); + lowCpCoeffs ( 3.8638891800E+00 5.5967230400E-03 5.9327179100E-06 -1.0453201200E-08 4.3696727800E-12 -3.1939136700E+03 5.4730224300E+00 ); + } + transport + { + As 1.39549e-06; + Ts 444.65; + } +} +CH3O +{ + specie + { + nMoles 1; + molWeight 31.0342; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 3000; + Tcommon 1000; + highCpCoeffs ( 3.7707990000E+00 7.8714970000E-03 -2.6563840000E-06 3.9444310000E-10 -2.1126160000E-14 1.2783252000E+02 2.9295750000E+00 ); + lowCpCoeffs ( 2.1062040000E+00 7.2165950000E-03 5.3384720000E-06 -7.3776360000E-09 2.0756100000E-12 9.7860110000E+02 1.3152177000E+01 ); + } + transport + { + As 1.39549e-06; + Ts 444.65; + } +} +CH3OH +{ + specie + { + nMoles 1; + molWeight 32.0422; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.7897079100E+00 1.4093829200E-02 -6.3650083500E-06 1.3817108500E-09 -1.1706022000E-13 -2.5374874700E+04 1.4502362300E+01 ); + lowCpCoeffs ( 5.7153958200E+00 -1.5230912900E-02 6.5244115500E-05 -7.1080688900E-08 2.6135269800E-11 -2.5642765600E+04 -1.5040982300E+00 ); + } + transport + { + As 1.46748e-06; + Ts 483.211; + } +} +C2H +{ + specie + { + nMoles 1; + molWeight 25.0299; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.1678065200E+00 4.7522190200E-03 -1.8378707700E-06 3.0419025200E-10 -1.7723277000E-14 6.7121065000E+04 6.6358947500E+00 ); + lowCpCoeffs ( 2.8896573300E+00 1.3409961100E-02 -2.8476950100E-05 2.9479104500E-08 -1.0933151100E-11 6.6839393200E+04 6.2229643800E+00 ); + } + transport + { + As 1.06745e-06; + Ts 240.535; + } +} +C2H2 +{ + specie + { + nMoles 1; + molWeight 26.0379; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.1475696400E+00 5.9616666400E-03 -2.3729485200E-06 4.6741217100E-10 -3.6123521300E-14 2.5935999200E+04 -1.2302812100E+00 ); + lowCpCoeffs ( 8.0868109400E-01 2.3361562900E-02 -3.5517181500E-05 2.8015243700E-08 -8.5007297400E-12 2.6428980700E+04 1.3939705100E+01 ); + } + transport + { + As 1.08873e-06; + Ts 240.535; + } +} +C2H3 +{ + specie + { + nMoles 1; + molWeight 27.0458; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.0167240000E+00 1.0330229200E-02 -4.6808234900E-06 1.0176328800E-09 -8.6260704100E-14 3.4612873900E+04 7.7873237800E+00 ); + lowCpCoeffs ( 3.2124664500E+00 1.5147916200E-03 2.5920941200E-05 -3.5765784700E-08 1.4715087300E-11 3.4859846800E+04 8.5105402500E+00 ); + } + transport + { + As 1.1096e-06; + Ts 240.535; + } +} +C2H4 +{ + specie + { + nMoles 1; + molWeight 28.0538; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.0361111600E+00 1.4645415100E-02 -6.7107791500E-06 1.4722292300E-09 -1.2570606100E-13 4.9398861400E+03 1.0305369300E+01 ); + lowCpCoeffs ( 3.9592014800E+00 -7.5705224700E-03 5.7099029200E-05 -6.9158875300E-08 2.6988437300E-11 5.0897759300E+03 4.0973309600E+00 ); + } + transport + { + As 1.19242e-06; + Ts 315.159; + } +} +C2H5 +{ + specie + { + nMoles 1; + molWeight 29.0617; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.9546564200E+00 1.7397272200E-02 -7.9820666800E-06 1.7521768900E-09 -1.4964157600E-13 1.2857520000E+04 1.3462434300E+01 ); + lowCpCoeffs ( 4.3064656800E+00 -4.1865889200E-03 4.9714280700E-05 -5.9912660600E-08 2.3050900400E-11 1.2841626500E+04 4.7072092400E+00 ); + } + transport + { + As 1.03772e-06; + Ts 285.608; + } +} +C2H6 +{ + specie + { + nMoles 1; + molWeight 30.0696; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 1.0718815000E+00 2.1685267700E-02 -1.0025606700E-05 2.2141200100E-09 -1.9000289000E-13 -1.1426393200E+04 1.5115610700E+01 ); + lowCpCoeffs ( 4.2914249200E+00 -5.5015427000E-03 5.9943828800E-05 -7.0846628500E-08 2.6868577100E-11 -1.1522205500E+04 2.6668231600E+00 ); + } + transport + { + As 1.05556e-06; + Ts 285.608; + } +} +HCCO +{ + specie + { + nMoles 1; + molWeight 41.0293; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 4000; + Tcommon 1000; + highCpCoeffs ( 5.6282058000E+00 4.0853401000E-03 -1.5934547000E-06 2.8626052000E-10 -1.9407832000E-14 1.9327215000E+04 -3.9302595000E+00 ); + lowCpCoeffs ( 2.2517214000E+00 1.7655021000E-02 -2.3729101000E-05 1.7275759000E-08 -5.0664811000E-12 2.0059449000E+04 1.2490417000E+01 ); + } + transport + { + As 3.74144e-06; + Ts 182.436; + } +} +CH2CO +{ + specie + { + nMoles 1; + molWeight 42.0373; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 4.5112973200E+00 9.0035974500E-03 -4.1693963500E-06 9.2334588200E-10 -7.9483820100E-14 -7.5510531100E+03 6.3224720500E-01 ); + lowCpCoeffs ( 2.1358363000E+00 1.8118872100E-02 -1.7394747400E-05 9.3439756800E-09 -2.0145761500E-12 -7.0429180400E+03 1.2215648000E+01 ); + } + transport + { + As 1.42053e-06; + Ts 453.172; + } +} +HCCOH +{ + specie + { + nMoles 1; + molWeight 42.0373; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 5.9238291000E+00 6.7923600000E-03 -2.5658564000E-06 4.4987841000E-10 -2.9940101000E-14 7.2646260000E+03 -7.6017742000E+00 ); + lowCpCoeffs ( 1.2423733000E+00 3.1072201000E-02 -5.0866864000E-05 4.3137131000E-08 -1.4014594000E-11 8.0316143000E+03 1.3874319000E+01 ); + } + transport + { + As 1.42053e-06; + Ts 453.172; + } +} +N +{ + specie + { + nMoles 1; + molWeight 14.0067; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.4159429000E+00 1.7489065000E-04 -1.1902369000E-07 3.0226245000E-11 -2.0360982000E-15 5.6133773000E+04 4.6496096000E+00 ); + lowCpCoeffs ( 2.5000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6104637000E+04 4.1939087000E+00 ); + } + transport + { + As 1.34918e-06; + Ts 122.91; } } NH @@ -1331,57 +693,79 @@ NH 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 ); + highCpCoeffs ( 2.7836928000E+00 1.3298430000E-03 -4.2478047000E-07 7.8348501000E-11 -5.5044470000E-15 4.2120848000E+04 5.7407799000E+00 ); + lowCpCoeffs ( 3.4929085000E+00 3.1179198000E-04 -1.4890484000E-06 2.4816442000E-09 -1.0356967000E-12 4.1880629000E+04 1.8483278000E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 2.1351e-06; + Ts 127.828; } } -H +NH2 { specie { nMoles 1; - molWeight 1.00797; + molWeight 16.0226; nCharges 0; } thermodynamics { Tlow 200; - Thigh 3500; + Thigh 6000; 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 ); + highCpCoeffs ( 2.8347421000E+00 3.2073082000E-03 -9.3390804000E-07 1.3702953000E-10 -7.9206144000E-15 2.2171957000E+04 6.5204163000E+00 ); + lowCpCoeffs ( 4.2040029000E+00 -2.1061385000E-03 7.1068348000E-06 -5.6115197000E-09 1.6440717000E-12 2.1885910000E+04 -1.4184248000E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 2.2056e-06; + Ts 127.828; } } -AR +NH3 { specie { nMoles 1; - molWeight 39.948; + molWeight 17.0306; nCharges 0; } thermodynamics { - Tlow 300; - Thigh 5000; + Tlow 200; + Thigh 6000; Tcommon 1000; - highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); - lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + highCpCoeffs ( 2.6344521000E+00 5.6662560000E-03 -1.7278676000E-06 2.3867161000E-10 -1.2578786000E-14 -6.5446958000E+03 6.5662928000E+00 ); + lowCpCoeffs ( 4.2860274000E+00 -4.6605230000E-03 2.1718513000E-05 -2.2808887000E-08 8.2638046000E-12 -6.7417285000E+03 -6.2537277000E-01 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 1.60775e-06; + Ts 502.141; + } +} +NNH +{ + specie + { + nMoles 1; + molWeight 29.0214; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.7667544000E+00 2.8915082000E-03 -1.0416620000E-06 1.6842594000E-10 -1.0091896000E-14 2.8650697000E+04 4.4705067000E+00 ); + lowCpCoeffs ( 4.3446927000E+00 -4.8497072000E-03 2.0059459000E-05 -2.1726464000E-08 7.9469539000E-12 2.8791973000E+04 2.9779410000E+00 ); + } + transport + { + As 1.46438e-06; + Ts 122.91; } } NO @@ -1397,34 +781,672 @@ NO 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 ); + highCpCoeffs ( 3.2606056000E+00 1.1911043000E-03 -4.2917048000E-07 6.9457669000E-11 -4.0336099000E-15 9.9209746000E+03 6.3693027000E+00 ); + lowCpCoeffs ( 4.2184763000E+00 -4.6389760000E-03 1.1041022000E-05 -9.3361354000E-09 2.8035770000E-12 9.8446230000E+03 2.2808464000E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 1.58238e-06; + Ts 139.283; } } -CH +NO2 { specie { nMoles 1; - molWeight 13.0191; + molWeight 46.0055; nCharges 0; } thermodynamics { Tlow 200; - Thigh 3500; + Thigh 6000; 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 ); + highCpCoeffs ( 4.8847542000E+00 2.1723956000E-03 -8.2806906000E-07 1.5747510000E-10 -1.0510895000E-14 2.3164983000E+03 -1.1741695000E-01 ); + lowCpCoeffs ( 3.9440312000E+00 -1.5854290000E-03 1.6657812000E-05 -2.0475426000E-08 7.8350564000E-12 2.8966179000E+03 6.3119917000E+00 ); } transport { - As 1.67212e-06; - Ts 170.672; + As 1.98953e-06; + Ts 231.294; + } +} +N2O +{ + specie + { + nMoles 1; + molWeight 44.0129; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 4.8230729000E+00 2.6270251000E-03 -9.5850874000E-07 1.6000712000E-10 -9.7752303000E-15 8.0734048000E+03 -2.2017207000E+00 ); + lowCpCoeffs ( 2.2571502000E+00 1.1304728000E-02 -1.3671319000E-05 9.6819806000E-09 -2.9307182000E-12 8.7417744000E+03 1.0757992000E+01 ); + } + transport + { + As 1.61741e-06; + Ts 264.864; + } +} +HNO +{ + specie + { + nMoles 1; + molWeight 31.0141; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.9792509000E+00 3.4944059000E-03 -7.8549778000E-07 5.7479594000E-11 -1.9335916000E-16 1.1750582000E+04 8.6063728000E+00 ); + lowCpCoeffs ( 4.5334916000E+00 -5.6696171000E-03 1.8473207000E-05 -1.7137094000E-08 5.5454573000E-12 1.1548297000E+04 1.7498417000E+00 ); + } + transport + { + As 1.70043e-06; + Ts 153.722; + } +} +CN +{ + specie + { + nMoles 1; + molWeight 26.0177; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.7459805000E+00 4.3450775000E-05 2.9705984000E-07 -6.8651806000E-11 4.4134173000E-15 5.1536188000E+04 2.7867601000E+00 ); + lowCpCoeffs ( 3.6129351000E+00 -9.5551327000E-04 2.1442977000E-06 -3.1516323000E-10 -4.6430356000E-13 5.1708340000E+04 3.9804995000E+00 ); + } + transport + { + As 1.33729e-06; + Ts 124.865; + } +} +HCN +{ + specie + { + nMoles 1; + molWeight 27.0257; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.8022392000E+00 3.1464228000E-03 -1.0632185000E-06 1.6619757000E-10 -9.7997570000E-15 1.4407292000E+04 1.5754601000E+00 ); + lowCpCoeffs ( 2.2589886000E+00 1.0051170000E-02 -1.3351763000E-05 1.0092349000E-08 -3.0089028000E-12 1.4712633000E+04 8.9164419000E+00 ); + } + transport + { + As 1.3049e-06; + Ts 526.585; + } +} +H2CN +{ + specie + { + nMoles 1; + molWeight 28.0336; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 4000; + Tcommon 1000; + highCpCoeffs ( 5.2097030000E+00 2.9692911000E-03 -2.8555891000E-07 -1.6355500000E-10 3.0432589000E-14 2.7677109000E+04 -4.4444780000E+00 ); + lowCpCoeffs ( 2.8516610000E+00 5.6952331000E-03 1.0711400000E-06 -1.6226120000E-09 -2.3511081000E-13 2.8637820000E+04 8.9927511000E+00 ); + } + transport + { + As 1.32901e-06; + Ts 526.585; + } +} +HCNN +{ + specie + { + nMoles 1; + molWeight 41.0324; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 5.8946362000E+00 3.9895959000E-03 -1.5982380000E-06 2.9249395000E-10 -2.0094686000E-14 5.3452941000E+04 -5.1030502000E+00 ); + lowCpCoeffs ( 2.5243194000E+00 1.5960619000E-02 -1.8816354000E-05 1.2125540000E-08 -3.2357378000E-12 5.4261984000E+04 1.1675870000E+01 ); + } + transport + { + As 3.74158e-06; + Ts 182.436; + } +} +HCNO +{ + specie + { + nMoles 1; + molWeight 43.0251; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1382; + highCpCoeffs ( 6.5986045600E+00 3.0277862600E-03 -1.0770434600E-06 1.7166652800E-10 -1.0143939100E-14 1.7966133900E+04 -1.0330659900E+01 ); + lowCpCoeffs ( 2.6472798900E+00 1.2750534200E-02 -1.0479423600E-05 4.4143283600E-09 -7.5752146600E-13 1.9299025200E+04 1.0733297200E+01 ); + } + transport + { + As 1.59916e-06; + Ts 264.864; + } +} +HOCN +{ + specie + { + nMoles 1; + molWeight 43.0251; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1368; + highCpCoeffs ( 5.8978488500E+00 3.1678939300E-03 -1.1180106400E-06 1.7724314400E-10 -1.0433917700E-14 -3.7065333100E+03 -6.1816782500E+00 ); + lowCpCoeffs ( 3.7860495200E+00 6.8866792200E-03 -3.2148786400E-06 5.1719576700E-10 1.1936078800E-14 -2.8269840000E+03 5.6329216200E+00 ); + } + transport + { + As 1.59916e-06; + Ts 264.864; + } +} +HNCO +{ + specie + { + nMoles 1; + molWeight 43.0251; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1478; + highCpCoeffs ( 6.2239513400E+00 3.1786400400E-03 -1.0937875500E-06 1.7073516300E-10 -9.9502195500E-15 -1.6659934400E+04 -8.3822474100E+00 ); + lowCpCoeffs ( 3.6309631700E+00 7.3028235700E-03 -2.2805000300E-06 -6.6127129800E-10 3.6223575200E-13 -1.5587363600E+04 6.1945772700E+00 ); + } + transport + { + As 1.59916e-06; + Ts 264.864; + } +} +NCO +{ + 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nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.5000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -7.4537500000E+02 4.3660000000E+00 ); + lowCpCoeffs ( 2.5000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -7.4537500000E+02 4.3660000000E+00 ); + } + transport + { + As 2.09517e-06; + Ts 170.441; + } +} +C3H7 +{ + specie + { + nMoles 1; + molWeight 43.0886; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 7.7026987000E+00 1.6044203000E-02 -5.2833220000E-06 7.6298590000E-10 -3.9392284000E-14 8.2984336000E+03 -1.5480180000E+01 ); + lowCpCoeffs ( 1.0515518000E+00 2.5991980000E-02 2.3800540000E-06 -1.9609569000E-08 9.3732470000E-12 1.0631863000E+04 2.1122559000E+01 ); + } + transport + { + As 9.40481e-07; + Ts 300.719; + } +} +C3H8 +{ + specie + { + nMoles 1; + molWeight 44.0965; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 7.5341368000E+00 1.8872239000E-02 -6.2718491000E-06 9.1475649000E-10 -4.7838069000E-14 -1.6467516000E+04 -1.7892349000E+01 ); + lowCpCoeffs ( 9.3355381000E-01 2.6424579000E-02 6.1059727000E-06 -2.1977499000E-08 9.5149253000E-12 -1.3958520000E+04 1.9201691000E+01 ); + } + transport + { + As 9.51417e-07; + Ts 300.719; + } +} +CH2CHO +{ + specie + { + nMoles 1; + molWeight 43.0452; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 5.9756700000E+00 8.1305910000E-03 -2.7436240000E-06 4.0703040000E-10 -2.1760170000E-14 4.9032180000E+02 -5.0452510000E+00 ); + lowCpCoeffs ( 3.4090620000E+00 1.0738574000E-02 1.8914920000E-06 -7.1585830000E-09 2.8673850000E-12 1.5214766000E+03 9.5582900000E+00 ); + } + transport + { + As 1.43746e-06; + Ts 453.172; + } +} +CH3CHO +{ + specie + { + nMoles 1; + molWeight 44.0532; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 5.4041108000E+00 1.1723059000E-02 -4.2263137000E-06 6.8372451000E-10 -4.0984863000E-14 -2.2593122000E+04 -3.4807917000E+00 ); + lowCpCoeffs ( 4.7294595000E+00 -3.1932858000E-03 4.7534921000E-05 -5.7458611000E-08 2.1931112000E-11 -2.1572878000E+04 4.1030159000E+00 ); + } + transport + { + As 1.4542e-06; + Ts 453.172; + } +} +HCO+ +{ + specie + { + nMoles 1; + molWeight 29.0178; + nCharges 1; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.4739736000E+00 8.6715590000E-03 -1.0031500000E-05 6.7170527000E-09 -1.7872674000E-12 9.9146608000E+04 8.1757118700E+00 ); + lowCpCoeffs ( 3.7411880000E+00 3.3441517000E-03 -1.2397121000E-06 2.1189388000E-10 -1.3704150000E-14 9.8884078000E+04 2.0786135700E+00 ); + } + transport + { + As 1.41753e-06; + Ts 492.739; + } +} +H3O+ +{ + specie + { + nMoles 1; + molWeight 19.0227; + nCharges 1; + } + thermodynamics + { + Tlow 298.15; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.7929527000E+00 -9.1085400000E-04 1.1636354900E-05 -1.2136488700E-08 4.2615966300E-12 7.0751240100E+04 1.4715685600E+00 ); + lowCpCoeffs ( 2.4964771600E+00 5.7284492000E-03 -1.8395328100E-06 2.7357743900E-10 -1.5409398500E-14 7.0972911300E+04 7.4585077900E+00 ); + } + transport + { + As 2.07991e-06; + Ts 745.739; + } +} +E- +{ + specie + { + nMoles 1; + molWeight 0.000545; + nCharges -1; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.5000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -7.4537500000E+02 -1.1724690200E+01 ); + lowCpCoeffs ( 2.5000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -7.4537500000E+02 -1.1724690200E+01 ); + } + transport + { + As 6.14325e-09; + Ts 492.739; + } +} +C2H3O+ +{ + specie + { + nMoles 1; + molWeight 43.0447; + nCharges 1; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 5.3137165000E+00 9.1737793000E-03 -3.3220386000E-06 5.3947456000E-10 -3.2452368000E-14 7.6901865000E+04 -1.6757558000E+00 ); + lowCpCoeffs ( 4.0358705000E+00 8.7729487000E-04 3.0710010000E-05 -3.9247565000E-08 1.5296869000E-11 7.7864832000E+04 7.8617682000E+00 ); + } + transport + { + As 1.35467e-06; + Ts 256.799; + } +} +CH5O+ +{ + specie + { + nMoles 1; + molWeight 33.0496; + nCharges 1; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 4.0290610000E+00 9.3765930000E-03 -3.0502540000E-06 4.3587930000E-10 -2.2247230000E-14 6.8531037000E+04 2.3781950000E+00 ); + lowCpCoeffs ( 2.6601150000E+00 7.3415080000E-03 7.1700500000E-06 -8.7931940000E-09 2.3905700000E-12 6.9335467000E+04 1.1232631000E+01 ); + } + transport + { + As 1.44009e-06; + Ts 444.65; + } +} +O2- +{ + specie + { + nMoles 1; + molWeight 31.9993; + nCharges -1; + } + thermodynamics + { + Tlow 298.15; + Thigh 6000; + Tcommon 2008.71; + highCpCoeffs ( 4.2592867000E+00 2.2468072000E-04 -5.1397955000E-08 7.3545978000E-12 -3.8558652000E-16 -7.2426252000E+03 4.7599697000E-01 ); + lowCpCoeffs ( 3.1021718000E+00 2.7980875000E-03 -2.2651126000E-06 8.6916517000E-10 -1.2721884000E-13 -6.8074793000E+03 6.7609020000E+00 ); + } + transport + { + As 1.77489e-06; + Ts 146.524; + } +} +OH- +{ + specie + { + nMoles 1; + molWeight 17.0079; + nCharges -1; + } + thermodynamics + { + Tlow 298.15; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.8340570100E+00 1.0705802300E-03 -2.6245939800E-07 3.0837643500E-11 -1.3138386200E-15 -1.8018697400E+04 4.4946476200E+00 ); + lowCpCoeffs ( 3.4327995600E+00 6.1965631000E-04 -1.8993099200E-06 2.3736594600E-09 -8.5510375500E-13 -1.8261308600E+04 1.0605367000E+00 ); + } + transport + { + As 2.11014e-06; + Ts 127.828; + } +} +CO3- +{ + specie + { + nMoles 1; + molWeight 60.0097; + nCharges -1; + } + thermodynamics + { + Tlow 150; + Thigh 3500; + Tcommon 339.08; + highCpCoeffs ( 9.4085556000E-01 1.9045372000E-02 -1.7014037000E-05 7.0874622000E-09 -1.1350500000E-12 -7.5559146000E+04 1.9220308000E+01 ); + lowCpCoeffs ( 4.9033350000E+00 -1.6993906000E-02 1.0239114000E-04 -1.6353731000E-07 8.8205784000E-11 -7.5898841000E+04 3.4119054000E+00 ); + } + transport + { + As 1.69725e-06; + Ts 453.172; + } +} +CHO2- +{ + specie + { + nMoles 1; + molWeight 45.0183; + nCharges -1; + } + thermodynamics + { + Tlow 298.15; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 4.6405335400E+00 5.1424382500E-03 -1.9366055600E-06 3.2241646300E-10 -1.9712267400E-14 -5.8743310900E+04 6.5102197600E-01 ); + lowCpCoeffs ( 3.4884565000E+00 -2.9189092400E-04 2.0196863700E-05 -2.3791001400E-08 8.5466424500E-12 -5.7936808900E+04 8.8731000100E+00 ); + } + transport + { + As 1.68993e-06; + Ts 276.956; + } +} +O- +{ + specie + { + nMoles 1; + molWeight 15.9999; + nCharges -1; + } + thermodynamics + { + Tlow 298.15; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.5447486800E+00 -4.6669541900E-05 1.8491231000E-08 -3.1815913100E-12 1.9896289400E-16 1.1482271300E+04 4.5213101800E+00 ); + lowCpCoeffs ( 2.9080592100E+00 -1.6980490700E-03 2.9806995600E-06 -2.4383512700E-09 7.6122931300E-13 1.1413834100E+04 2.8033909700E+00 ); + } + transport + { + As 2.04666e-06; + Ts 127.828; + } +} +CH3CO +{ + specie + { + nMoles 1; + molWeight 43.0452; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 5.3137165000E+00 9.1737793000E-03 -3.3220386000E-06 5.3947456000E-10 -3.2452368000E-14 -3.6450414000E+03 -1.6757558000E+00 ); + lowCpCoeffs ( 4.0358705000E+00 8.7729487000E-04 3.0710010000E-05 -3.9247565000E-08 1.5296869000E-11 -2.6820738000E+03 7.8617682000E+00 ); + } + transport + { + As 1.43746e-06; + Ts 453.172; + } +} +CHO3- +{ + specie + { + nMoles 1; + molWeight 61.0177; + nCharges -1; + } + thermodynamics + { + Tlow 150; + Thigh 3500.5; + Tcommon 244.14; + highCpCoeffs ( 8.5898553000E-01 2.2417430000E-02 -1.9057265000E-05 7.9286650000E-09 -1.3068742000E-12 -9.0747270000E+04 2.0231833000E+01 ); + lowCpCoeffs ( 8.8717739000E+00 -1.0001250000E-01 7.3793575000E-04 -2.2314617000E-06 2.6289221000E-09 -9.1194014000E+04 -7.9640994000E+00 ); + } + transport + { + As 1.71144e-06; + Ts 453.172; + } +} +C2H5OH +{ + specie + { + nMoles 1; + molWeight 46.069; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 6.5624365000E+00 1.5204222000E-02 -5.3896795000E-06 8.6225011000E-10 -5.1289787000E-14 -3.1525621000E+04 -9.4730202000E+00 ); + lowCpCoeffs ( 4.8586957000E+00 -3.7401726000E-03 6.9555378000E-05 -8.8654796000E-08 3.5168835000E-11 -2.9996132000E+04 4.8018545000E+00 ); + } + transport + { + As 1.70048e-06; + Ts 444.104; } } diff --git a/GRI30-Prager/transport.dat b/GRI30-Prager/transport.dat index 505d90c..5a5ddc6 100644 --- a/GRI30-Prager/transport.dat +++ b/GRI30-Prager/transport.dat @@ -119,3 +119,4 @@ CH5O+ 2 417 3.69 1.7 0 2 ! APPROX CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2 CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho +C2H5OH 2 417.000 3.690 1.690 5.110 2.000 ! APPROX to o2cho