units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name = "ohmech", elements = " O H Ar ", species = """ H2 H O O2 OH H2O HO2 H2O2 AR """, reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) ideal_gas(name = "ohmech-multi", elements = " O H Ar ", species = """ H2 H O O2 OH H2O HO2 H2O2 AR """, reactions = "all", transport = "Multi", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 3500.00], [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, -3.20502331E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='TPIS78') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, -4.46682853E-01]), NASA([1000.00, 3500.00], [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, -4.46682914E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L7/88') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 3500.00], [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, 4.78433864E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 3500.00], [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, 5.45323129E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='TPIS89') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06, -3.88113333E-09, 1.36411470E-12, 3.61508056E+03, -1.03925458E-01]), NASA([1000.00, 3500.00], [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, -8.79461556E-11, 1.17412376E-14, 3.85865700E+03, 4.47669610E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='RUS78') species(name='H2O', atoms='O:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, -8.49032208E-01]), NASA([1000.00, 3500.00], [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, 4.96677010E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L8/89') species(name='HO2', atoms='O:2 H:1', thermo=(NASA([200.00, 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, 3500.00], [ 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='L5/89') species(name='H2O2', atoms='O:2 H:2', thermo=(NASA([200.00, 1000.00], [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, 3.43505074E+00]), NASA([1000.00, 3500.00], [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, 2.91615662E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='L7/88') species(name='AR', atoms='Ar:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='120186') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], efficiencies='AR:0.83 H2:2.4 H2O:15.4') # Reaction 2 three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], efficiencies='AR:0.7 H2:2.0 H2O:6.0') # Reaction 3 reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) # Reaction 4 reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) # Reaction 5 reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) # Reaction 6 three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], efficiencies='AR:0.0 H2O:0.0 O2:0.0') # Reaction 7 reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) # Reaction 8 reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) # Reaction 9 reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) # Reaction 10 reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) # Reaction 11 three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], efficiencies='AR:0.63 H2:0.0 H2O:0.0') # Reaction 12 reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) # Reaction 13 reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) # Reaction 14 three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], efficiencies='AR:0.38 H2:0.73 H2O:3.65') # Reaction 15 reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) # Reaction 16 reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) # Reaction 17 reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) # Reaction 18 reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) # Reaction 19 reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) # Reaction 20 reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) # Reaction 21 falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=[7.400000e+13, -0.37, 0.0], kf0=[2.300000e+18, -0.9, -1700.0], efficiencies='AR:0.7 H2:2.0 H2O:6.0', falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) # Reaction 22 reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) # Reaction 23 reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], options='duplicate') # Reaction 24 reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], options='duplicate') # Reaction 25 reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0], options='duplicate') # Reaction 26 reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], options='duplicate') # Reaction 27 reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0], options='duplicate') # Reaction 28 reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], options='duplicate')