# # # Z66 C3H8-air mixture. # # N. Zettervall, K. Nordin-Bates, E. J. K. Nilsson, C. Fureby # "Large Eddy Simulation of a Premixed Bluff Body Stabilized Flame Using Global and Skeletal Reaction Mechanisms" # Combust. Flame 2017; 179, 1-22. # # units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O C N ", species = """ C3H8 C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH2 CH CH4 CH3 CH3O CH2O HCO CO CO2 O2 N2 H2O H O OH H2 HO2 H2O2""", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) species(name='C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1000.00], [ 9.28510930E-01, 2.64605660E-02, 6.03324460E-06, -2.19149530E-08, 9.49615440E-12, -1.40579070E+04, 1.92255380E+01]), NASA([1000.00, 5000.00], [ 7.52441520E+00, 1.88982820E-02, -6.29210410E-06, 9.21614570E-10, -4.86844780E-14, -1.65643940E+04, -1.78383750E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='000000') species(name = "C2H6", atoms = " C:2 H:6 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, -1.152220550E+04, 2.666823160E+00] ), NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, -1.142639320E+04, 1.511561070E+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.30, well_depth = 252.30, rot_relax = 1.50), note = "L 8/88" ) species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, 4.70720924E+00]), NASA([1000.00, 5000.00], [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, 1.34624343E+01])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='000000') species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([300.00, 1000.00], [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, 4.09733096E+00]), NASA([1000.00, 5000.00], [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, 1.03053693E+01])), transport=gas_transport(geom='nonlinear', diam=3.496, well_depth=238.4, rot_relax=1.5), note='000000') species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, 8.51054025E+00]), NASA([1000.00, 5000.00], [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, 7.78732378E+00])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=265.3, rot_relax=1.0), note='000000') species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, 1.39397051E+01]), NASA([1000.00, 5000.00], [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, -1.23028121E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='000000') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([300.00, 1000.00], [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, 6.22296438E+00]), NASA([1000.00, 5000.00], [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, 6.63589475E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='000000') species(name = "CH4", atoms = " C:1 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [ 7.787415000E-01, 1.747668000E-02, -2.783409000E-05, 3.049708000E-08, -1.223931000E-11, -9.825229000E+03, 1.372219000E+01] ), NASA( [ 1000.00, 5000.00], [ 1.683479000E+00, 1.023724000E-02, -3.875129000E-06, 6.785585000E-10, -4.503423000E-14, -1.008079000E+04, 9.623395000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.746, well_depth = 141.4, polar = 2.6, rot_relax = 13), note = "121286" ) species(name = "CH3O", atoms = " C:1 H:3 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, 5.338472000E-06, -7.377636000E-09, 2.075611000E-12, 9.786011000E+02, 1.315218000E+01] ), NASA( [ 1000.00, 3000.00], [ 3.770800000E+00, 7.871497000E-03, -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, 1.278325000E+02, 2.929575000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.69, well_depth = 417, dipole = 1.7, rot_relax = 2), note = "121686" ) species(name = "CO2", atoms = " C:1 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.275725000E+00, 9.922072000E-03, -1.040911000E-05, 6.866687000E-09, -2.117280000E-12, -4.837314000E+04, 1.018849000E+01] ), NASA( [ 1000.00, 5000.00], [ 4.453623000E+00, 3.140169000E-03, -1.278411000E-06, 2.393997000E-10, -1.669033000E-14, -4.896696000E+04, -9.553959000E-01] ) ), transport = gas_transport( geom = "linear", diam = 3.763, well_depth = 244, polar = 2.65, rot_relax = 2.1), note = "121286" ) species(name = "CO", atoms = " C:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.262452000E+00, 1.511941000E-03, -3.881755000E-06, 5.581944000E-09, -2.474951000E-12, -1.431054000E+04, 4.848897000E+00] ), NASA( [ 1000.00, 5000.00], [ 3.025078000E+00, 1.442689000E-03, -5.630828000E-07, 1.018581000E-10, -6.910952000E-15, -1.426835000E+04, 6.108218000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.65, well_depth = 98.1, polar = 1.95, rot_relax = 1.8), note = "121286" ) species(name = "HCO", atoms = " H:1 C:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.898330000E+00, 6.199147000E-03, -9.623084000E-06, 1.089825000E-08, -4.574885000E-12, 4.159922000E+03, 8.983614000E+00] ), NASA( [ 1000.00, 5000.00], [ 3.557271000E+00, 3.345573000E-03, -1.335006000E-06, 2.470573000E-10, -1.713851000E-14, 3.916324000E+03, 5.552299000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.59, well_depth = 498), note = "121286" ) species(name = "CH2O", atoms = " C:1 H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.652731000E+00, 1.263144000E-02, -1.888168000E-05, 2.050031000E-08, -8.413237000E-12, -1.486540000E+04, 1.378482000E+01] ), NASA( [ 1000.00, 5000.00], [ 2.995606000E+00, 6.681321000E-03, -2.628955000E-06, 4.737153000E-10, -3.212517000E-14, -1.532037000E+04, 6.912572000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.59, well_depth = 498, rot_relax = 2), note = "121286" ) species(name = "CH3", atoms = " C:1 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.430443000E+00, 1.112410000E-02, -1.680220000E-05, 1.621829000E-08, -5.864953000E-12, 1.642378000E+04, 6.789794000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.844052000E+00, 6.137974000E-03, -2.230345000E-06, 3.785161000E-10, -2.452159000E-14, 1.643781000E+04, 5.452697000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.8, well_depth = 144), note = "121286" ) species(name = "CH2", atoms = " C:1 H:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, 4.600404010E+04, 1.562531850E+00] ), NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, 4.626360400E+04, 6.171193240E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.80, well_depth = 144.00), note = "L S/93" ) species(name = "CH", atoms = " C:1 H:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, 7.079729340E+04, 2.084011080E+00] ), NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, 7.101243640E+04, 5.484979990E+00] ) ), transport = gas_transport( geom = "linear", diam = 2.75, well_depth = 80.00), note = "TPIS79" ) species(name = "O2", atoms = " O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.212936000E+00, 1.127486000E-03, -5.756150000E-07, 1.313877000E-09, -8.768554000E-13, -1.005249000E+03, 6.034738000E+00] ), NASA( [ 1000.00, 5000.00], [ 3.697578000E+00, 6.135197000E-04, -1.258842000E-07, 1.775281000E-11, -1.136435000E-15, -1.233930000E+03, 3.189166000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.458, well_depth = 107.4, polar = 1.6, rot_relax = 3.8), note = "121386" ) species(name = "N2", atoms = " N:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240000E-03, -3.963222000E-06, 5.641515000E-09, -2.444855000E-12, -1.020900000E+03, 3.950372000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487977000E-03, -5.684761000E-07, 1.009704000E-10, -6.753351000E-15, -9.227977000E+02, 5.980528000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.621, well_depth = 97.53, polar = 1.76, rot_relax = 4), note = "121286" ) species(name = "H2O", atoms = " H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.386842000E+00, 3.474982000E-03, -6.354696000E-06, 6.968581000E-09, -2.506588000E-12, -3.020811000E+04, 2.590233000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.672146000E+00, 3.056293000E-03, -8.730260000E-07, 1.200996000E-10, -6.391618000E-15, -2.989921000E+04, 6.862817000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.605, well_depth = 572.4, dipole = 1.844, rot_relax = 4), note = "20387" ) species(name = "H", atoms = " H:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.547163000E+04, -4.601176000E-01] ), NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.547163000E+04, -4.601176000E-01] ) ), transport = gas_transport( geom = "atom", diam = 2.05, well_depth = 145), note = "120186" ) species(name = "O", atoms = " O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.946429000E+00, -1.638166000E-03, 2.421032000E-06, -1.602843000E-09, 3.890696000E-13, 2.914764000E+04, 2.963995000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.542060000E+00, -2.755062000E-05, -3.102803000E-09, 4.551067000E-12, -4.368052000E-16, 2.923080000E+04, 4.920308000E+00] ) ), transport = gas_transport( geom = "atom", diam = 2.75, well_depth = 80), note = "120186" ) species(name = "OH", atoms = " O:1 H:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.637266000E+00, 1.850910000E-04, -1.676165000E-06, 2.387203000E-09, -8.431442000E-13, 3.606782000E+03, 1.358860000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.882730000E+00, 1.013974000E-03, -2.276877000E-07, 2.174684000E-11, -5.126305000E-16, 3.886888000E+03, 5.595712000E+00] ) ), transport = gas_transport( geom = "linear", diam = 2.75, well_depth = 80), note = "121286" ) species(name = "H2", atoms = " H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.298124000E+00, 8.249442000E-04, -8.143015000E-07, -9.475434000E-11, 4.134872000E-13, -1.012521000E+03, -3.294094000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04, -5.633829000E-08, -9.231578000E-12, 1.582752000E-15, -8.350340000E+02, -1.355110000E+00] ) ), transport = gas_transport( geom = "linear", diam = 2.92, well_depth = 38, polar = 0.79, rot_relax = 280), note = "121286" ) species(name='HO2', atoms='H:1 O:2', thermo=(NASA([300.00, 1000.00], [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, 3.71666245E+00]), NASA([1000.00, 5000.00], [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, 3.78510215E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='000000') species(name = "H2O2", atoms = " H:2 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.388754000E+00, 6.569226000E-03, -1.485013000E-07, -4.625806000E-09, 2.471515000E-12, -1.766315000E+04, 6.785363000E+00] ), NASA( [ 1000.00, 5000.00], [ 4.573167000E+00, 4.336136000E-03, -1.474689000E-06, 2.348904000E-10, -1.431654000E-14, -1.800696000E+04, 5.011370000E-01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.458, well_depth = 107.4, rot_relax = 3.8), note = "120186" ) ########################################################################################## #C3H8 reaction( 'C3H8 => CH3 + C2H5 ', [1.7e+16, 0, 54840]) reaction( 'C3H8 + H => 3 CH3 ', [1e+09, 0, 3000]) #C2H6 reaction( ' C2H6 + H => C2H5 + H2 ', [537, 3.5, 5200]) reaction( 'CH3 + CH3 => C2H6', [1e12, 0, 5000]) reaction( 'C2H6 => CH3 + CH3', [2.239e19, -1, 88310]) #C2H5 three_body_reaction( ' C2H5 + M => C2H4 + H + M ', [2e+15, 0, 39000]) three_body_reaction( ' C2H4 + H + M => C2H5 + M ', [4.17e+10, 0, 11030]) reaction( ' C2H5 + H => CH3 + CH3 ', [3.16e+13, 0, 0]) #C2H4 reaction( ' C2H4 + O => HCO + CH3 ', [3.31e+12, 0, 1130]) reaction( ' HCO + CH3 => C2H4 + O', [1.58e+11, 0, 31180]) reaction( ' C2H4 + OH => C2H3 + H2O ', [4.79e+12, 0, 1230]) reaction( ' C2H3 + H2O => C2H4 + OH', [1.2e+12, 0, 14000]) reaction( ' C2H4 + CH3 => C2H3 + CH4', [1e+13, 0, 13000]) reaction( ' C2H3 + CH4 => C2H4 + CH3', [3.02e+13, 0, 12580]) #C2H3 three_body_reaction( ' C2H2 + H + M => C2H3 + M ', [1.23e+11, 1, 10360]) reaction( ' C2H3 + H => C2H2 + H2 ', [2e+13, 0, 2500]) #C2H2 three_body_reaction( ' C2H + H + M => C2H2 + M ', [1.1e+09, 1, 770]) reaction( ' C2H2 + H => C2H + H2 ', [2e+14, 0, 19000]) reaction( ' C2H2 + OH => C2H + H2O ', [6.03e+12, 0, 7000]) reaction( ' C2H + H2O => C2H2 + OH ', [5.37e+12, 0, 16360]) reaction( ' C2H2 + O => C2H + OH ', [3.24e+15, 0.6, 17000]) reaction( ' C2H + OH => C2H2 + O ', [2.95e+14, 0.6, 910]) #C2H reaction( ' C2H + O2 => HCO + CO ', [1e+13, 0, 7000]) reaction( ' HCO + CO => C2H + O2 ', [8.51e+12, 0, 138400]) #H/C/O reaction( "H + O2 => OH + O", [2.65E+14, 0, 16800]) reaction( "OH + O => H + O2", [1.5E+13, 0, 690]) reaction( "O + H2 => OH + H", [1.80000E+10, 1, 8826]) reaction( "OH + H => O + H2", [8.00000E+09, 1, 6760]) reaction( "H2 + OH => H2O + H", [1.17000E+09, 1.3, 3626]) reaction( "H2O + H => H2 + OH", [6.0E+09, 1.3, 18200]) reaction( "OH + OH => O + H2O", [6.00000E+08, 1.3, 0]) reaction( "O + H2O => OH + OH", [5.0E+09, 1.3, 15000]) three_body_reaction( "H + O2 + M => HO2 + M", [1.1E+18, -0.8, 0], efficiencies = " CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") reaction( "H + HO2 => OH + OH", [1.50000E+14, 0, 1004]) reaction( "H + HO2 => H2 + O2", [2.50000E+13, 0, 700]) reaction( "OH + HO2 => H2O + O2", [2.00000E+13, 0, 1000]) reaction( "CO + OH => CO2 + H", [1.51000E+07, 1.3, -758]) reaction( "CO2 + H => CO + OH", [1.57000E+09, 1.3, 18200]) falloff_reaction( "CH4 (+ M) => CH3 + H (+ M)", kf = [6.30000E+14, 0, 104000], kf0 = [1.00000E+17, 0, 86000], efficiencies = " C3H8:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") falloff_reaction( "CH3 + H (+ M) => CH4 (+ M)", kf = [5.20000E+12, 0, -1310], kf0 = [8.25000E+14, 0, -19310], efficiencies = " C3H8:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 ") reaction( "CH4 + H => CH3 + H2", [2.20000E+04, 3, 8750]) reaction( "CH3 + H2 => CH4 + H", [9.57000E+02, 3, 8750]) reaction( "CH4 + OH => CH3 + H2O", [1.60000E+06, 2.1, 2460]) reaction( "CH3 + H2O => CH4 + OH", [3.02000E+05, 2.1, 17422]) reaction( "CH3 + O => CH2O + H", [6.80000E+13, 0, 0]) reaction( "CH2O + H => HCO + H2", [9.0E+13, 0, 3991]) reaction( "CH2O + OH => HCO + H2O", [6.0E+13, 0, 1050]) reaction( "HCO + H => CO + H2", [4.00000E+13, 0, 0]) three_body_reaction( "HCO + M => CO + H + M", [1.60000E+14, 0, 14700]) reaction( "CH3 + O2 => CH3O + O", [5.0E+12, 0, 25652]) reaction( "CH3O + H => CH2O + H2", [2.00000E+13, 0, 0]) three_body_reaction( "CH3O + M => CH2O + H + M", [2.40000E+13, 0, 28812]) reaction( "HO2 + HO2 => H2O2 + O2", [8.0E+12, 0, 0]) three_body_reaction( "H2O2 + M => OH + OH + M", [1.30000E+17, 0, 45500]) three_body_reaction( "OH + OH + M => H2O2 + M", [9.86000E+14, 0, -5070]) reaction( "H2O2 + OH => H2O + HO2", [1.00000E+13, 0, 1800]) reaction( "H2O + HO2 => H2O2 + OH", [2.86000E+13, 0, 32790]) three_body_reaction( "OH + H + M => H2O + M", [2.20000E+22, -2, 0]) three_body_reaction( "H + H + M => H2 + M", [1.80000E+18, -1, 0]) reaction( " CH3 + OH => CH2 + H2O ", [7.6E+06, 2.0, 5000]) reaction( " CH2 + O => CO + H2 ", [3.0E+13, 0, 0]) reaction( " CH2 + OH => CH + H2O ", [1.13E+07, 2.0, 3000]) reaction( " CH + O => CO + H ", [5.7E+13, 0, 0]) reaction( " CH + OH => HCO + H ", [3.0E+13, 0, 0]) reaction( " CH + O2 => HCO + O ", [3.3E+13, 0, 0]) reaction( " CH + CO2 => HCO + CO ", [2.5E+14, 0, 50])