""" ===================================================================== * Stanford H2/O2 Mechanism version 1.2 * * Zekai Hong, David F. Davidson, and Ronald K. Hanson * * October 31, 2010 * ===================================================================== ---------------------- How to cite ----------------------------- An Improved H2/O2 Mechanism based on Recent Shock Tube/Laser Absorption Measurements Zekai Hong, David F. Davidson, Ronald K. Hanson Combust. Flame (2010), doi:10.1016/j.combustflame.2010.10.002 ------------- To make suggestions: ----------------------- Zekai Hong: zekai.hong@gmail.com Dr. David Davidson: dfd@stanford.edu Prof. Ronald K. Hanson: rkhanson@stanford.edu ------------ Happy modeling! ----------------------- ===================================================================== * Stanford H2/O2 Mechanism version 1.2 * * Zekai Hong, David F. Davidson, and Ronald K. Hanson * * October 31, 2010 * ===================================================================== ---------------------- How to cite ----------------------------- An Improved H2/O2 Mechanism based on Recent Shock Tube/Laser Absorption Measurements Zekai Hong, David F. Davidson, Ronald K. Hanson Combust. Flame (2010), doi:10.1016/j.combustflame.2010.10.002 ------------- To make suggestions: ----------------------- Zekai Hong: zekai.hong@gmail.com Dr. David Davidson: dfd@stanford.edu Prof. Ronald K. Hanson: rkhanson@stanford.edu ------------ Happy modelling! ----------------------- """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="O H N Ar", species="""H2 H O O2 OH H2O HO2 H2O2 N2 AR""", reactions='all', transport='Mix', 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, 3.37227356E+03, -1.03925458E-01]), NASA([1000.00, 3500.00], [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, -8.79461556E-11, 1.17412376E-14, 3.61585000E+03, 4.47669610E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='RUS78') species(name='H2O', atoms='H:2 O:1', 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='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='T1/09') species(name='H2O2', atoms='H:2 O: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='N2', atoms='N:2', thermo=(NASA([300.00, 1000.00], [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, 3.95037200E+00]), NASA([1000.00, 5000.00], [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, 5.98052800E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='121286') 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 #------------------------------------------------------------------------------- # ----------- R 1 ----------- # Reaction 1 reaction('H + O2 <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # ----------- R 2 ----------- # Reaction 2 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[5.590000e+13, 0.2, 0.0], kf0=[2.650000e+19, -1.3, 0.0], efficiencies='H2O2:12.0 H2:2.5 AR:0.0 O2:0.0 H2O:0.0', falloff=Troe(A=0.7, T3=1e-30, T1=1e+30, T2=1e+30)) # Reaction 3 falloff_reaction('H + O2 (+ AR) <=> HO2 (+ AR)', kf=[5.590000e+13, 0.2, 0.0], kf0=[6.810000e+18, -1.2, 0.0], falloff=Troe(A=0.7, T3=1e-30, T1=1e+30, T2=1e+30)) # Reaction 4 falloff_reaction('H + O2 (+ O2) <=> HO2 (+ O2)', kf=[5.590000e+13, 0.2, 0.0], kf0=[5.690000e+18, -1.1, 0.0], falloff=Troe(A=0.7, T3=1e-30, T1=1e+30, T2=1e+30)) # Reaction 5 falloff_reaction('H + O2 (+ H2O) <=> HO2 (+ H2O)', kf=[5.590000e+13, 0.2, 0.0], kf0=[3.700000e+19, -1.0, 0.0], falloff=Troe(A=0.8, T3=1e-30, T1=1e+30, T2=1e+30)) # Bates et al. / Baulch review # ----------- R 3 ----------- # Reaction 6 falloff_reaction('H2O2 (+ M) <=> 2 OH (+ M)', kf=[8.590000e+14, 0.0, 48560.0], kf0=[9.550000e+15, 0.0, 42203.0], efficiencies='H2O2:15.0 H2:2.5 AR:1.0 N2:1.5 H2O:15.0', falloff=Troe(A=1.0, T3=1e-10, T1=10000000000.0, T2=10000000000.0)) # collider efficiency relative to Ar # high-pressure limit uses Sellevag's value # ----------- R 4 ----------- # Reaction 7 reaction('OH + H2O2 <=> HO2 + H2O', [7.586000e+13, 0.0, 7269.0], options='duplicate') # Reaction 8 reaction('OH + H2O2 <=> HO2 + H2O', [1.738000e+12, 0.0, 318.0], options='duplicate') # ----------- R 5 ----------- # Reaction 9 reaction('OH + HO2 <=> H2O + O2', [2.890000e+13, 0.0, -500.0]) # ----------- R 6 ----------- # Reaction 10 reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1603.0], options='duplicate') # Reaction 11 reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 11980.0], options='duplicate') # ----------- R 7 ----------- # Reaction 12 three_body_reaction('H2O + M <=> H + OH + M', [6.060000e+27, -3.31, 120770.0], efficiencies='H2:3.0 N2:2.0 O2:1.5 H2O:0.0') # relative to AR # Reaction 13 reaction('H2O + H2O <=> OH + H + H2O', [1.000000e+26, -2.44, 120160.0]) # ----------- R 8 ----------- # Reaction 14 reaction('OH + OH <=> H2O + O', [3.570000e+04, 2.4, -2111.0]) # Wooldridge et al. / Sutherland et al. / Hong et al. # ----------- R 9 ----------- # Reaction 15 reaction('O + H2 <=> H + OH', [3.820000e+12, 0.0, 7948.0], options='duplicate') # Reaction 16 reaction('O + H2 <=> H + OH', [8.790000e+14, 0.0, 19170.0], options='duplicate') # ----------- R10 ----------- # Reaction 17 reaction('OH + H2 <=> H + H2O', [2.170000e+08, 1.52, 3457.0]) # ----------- R11 ----------- # Li et al./O Conaire et al. # Reaction 18 reaction('H + HO2 <=> OH + OH', [7.080000e+13, 0.0, 300.0]) # ----------- R12 ----------- # Reaction 19 reaction('H + HO2 <=> H2O + O', [1.450000e+12, 0.0, 0.0]) # ----------- R13 ----------- # J.V. Michael et al. # Reaction 20 reaction('H + HO2 <=> H2 + O2', [3.660000e+06, 2.087, -1450.0]) # ----------- R14 ----------- # Reaction 21 reaction('O + HO2 <=> OH + O2', [1.630000e+13, 0.0, -445.0]) # ----------- R15 ----------- # Reaction 22 reaction('H2O2 + H <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) # ----------- R16 ----------- # Reaction 23 reaction('H2O2 + H <=> H2O + OH', [1.020000e+13, 0.0, 3577.0]) # ----------- R17 ----------- # Reaction 24 reaction('H2O2 + O <=> OH + HO2', [8.430000e+11, 0.0, 3970.0]) # ----------- R18 ----------- # Reaction 25 three_body_reaction('H2 + M <=> H + H + M', [5.840000e+18, -1.1, 104380.0], efficiencies='H2:0.0 AR:1.0 N2:0.0 H2O2:14.4 O2:0.0 H2O:14.4') # Reaction 26 reaction('H2 + H2 <=> H + H + H2', [9.030000e+14, 0.0, 96070.0]) # Reaction 27 reaction('H2 + N2 <=> H + H + N2', [4.580000e+19, -1.4, 104380.0]) # Reaction 28 reaction('H2 + O2 <=> H + H + O2', [4.580000e+19, -1.4, 104380.0]) # ----------- R19 ----------- # Reaction 29 three_body_reaction('O + O + M <=> O2 + M', [6.160000e+15, -0.5, 0.0], efficiencies='H2O2:12.0 H2:2.5 AR:0.0 H2O:12.0') # Reaction 30 reaction('O + O + AR <=> O2 + AR', [1.890000e+13, 0.0, -1788.0]) # ----------- R20 ----------- # Reaction 31 three_body_reaction('O + H + M <=> OH + M', [4.710000e+18, -1.0, 0.0], efficiencies='H2O2:12.0 H2:2.5 AR:0.75 H2O:12.0')