# # # Z42 CH4-air mixture. # # A. Larsson, N. Zettervall, T. Hurtig, E. J. K. Nilsson, A. Ehn, P. Petersson, M. Alden, J. Larfeldt, C. Fureby # "Skeletal Methane-Air Reaction Mechanism for Large Eddy Simulation of Turbulent Microwave-Assisted Combustion" # Energy & Fuels 2017; 31 (2): 1904-1926. # # units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O C N ", species = """ CH4 O2 N2 H2O CO2 H O OH HO2 H2 CO H2O2 HCO CH2O CH3 CH3O CH2 CH""", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- 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 = "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 = "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 = "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 = "HO2", atoms = " H:1 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.979963000E+00, 4.996697000E-03, -3.790997000E-06, 2.354192000E-09, -8.089024000E-13, 1.762274000E+02, 9.222724000E+00] ), NASA( [ 1000.00, 5000.00], [ 4.072191000E+00, 2.131296000E-03, -5.308145000E-07, 6.112269000E-11, -2.841165000E-15, -1.579727000E+02, 3.476029000E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.458, well_depth = 107.4, rot_relax = 1), note = "20387" ) 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 = "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 = "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" ) 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 = "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 = "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" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- reaction( "H + O2 => OH + O", [1.55E+14, 0, 16800]) reaction( "OH + O => H + O2", [1.2E+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", [5.09000E+09, 1.3, 18588]) reaction( "OH + OH => O + H2O", [6.00000E+08, 1.3, 0]) reaction( "O + H2O => OH + OH", [5.90000E+09, 1.3, 17029]) three_body_reaction( "H + O2 + M => HO2 + M", [1.6E+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", [1.57E+09, 1.3, 21000]) falloff_reaction( "CH4 (+ M) => CH3 + H (+ M)", kf = [6.30000E+14, 0, 104000], kf0 = [1.00000E+17, 0, 86000], efficiencies = " 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 = " 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", [3.00000E+13, 0, 1195]) 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+13, 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+13, 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 ", [8.4E+13, 0, 200])