############################################################## # # Z24 H2-air mechanism # # Develop by N. Zettervall, FOI, 2021 # # Report No: FOI-D-1153--SE # ############################################################## units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O C N ", species = """ O2 N2 H2O H O OH HO2 H2 H2O2""", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #################################################################################### # # Thermodata from GOOS BURCAT # #################################################################################### 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, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L6/94') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='HYDROXYLRADIIU3/03') 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, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='REFELEMENTtpis78') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L5/89') 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], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='T8/03') species(name='N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='REFELEMENTG8/02') 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, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='REFELEMENTRUS89') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- ####################### Fuel Breakdown #################### reaction('H2 + O2 => H + HO2', [7.400000e+05, 2.43, 53500.0]) three_body_reaction( ' H2 + M => H + H + M', [4.57E+19, -1.40, 105100], efficiencies='H2:2.5 H2O:12.0 H:1.0 O:1.0 OH:1.0 O2:1.0 N2:1.0 HO2:1.0 H2O2:1.0') reaction( "HO2 + H2 => H2O2 + H", [3.0e+06, 2, 21000]) ########################## H/O ######################## reaction( "H + O2 => OH + O", [1.8E+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", [1.8E+18, -0.8, 0], efficiencies = " H2:1 H2O:6.5 N2:0.4 O2:0.4 ") reaction( "H + HO2 => OH + OH", [0.4E+14, 0, 0]) reaction( "H + HO2 => H2 + O2", [2.50000E+13, 0, 700]) reaction( "OH + HO2 => H2O + O2", [2.00000E+13, 0, 1000]) reaction( "HO2 + HO2 => H2O2 + O2", [8.0E+13, 0, 0]) three_body_reaction( "H2O2 + M => OH + OH + M", [1.30E+17, 0.0, 45500]) pdep_arrhenius('H2O2 + N2 => OH + OH + N2', [(1.0, 'atm'), 1.30000E+17, 0, 34500], [(5.0, 'atm'), 1.30000E+17, 0, 34500], [(10.0, 'atm'), 1.30000E+17, 0, 42500], [(30.0, 'atm'), 1.30000E+17, 0, 45500]) pdep_arrhenius('H2O2 + O2 => OH + OH + O2', [(1.0, 'atm'), 1.30000E+17, 0, 34500], [(5.0, 'atm'), 1.30000E+17, 0, 34500], [(10.0, 'atm'), 1.30000E+17, 0, 42500], [(30.0, 'atm'), 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])