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cantera/data/inputs/h2o2.cti
Ray Speth ab6ae72e0d Add missing reaction to "h2o2" mechanism 
This mechanism, which is supposed to be the H2 mechanism extracted from GRI-3.0,
was actually missing the reaction H+O2+M <-> HO2+M. This updates the original
input file, regenerates h2o2.cti, and updates the blessed output file for one
test (which changed because the newer version of ck2cti actually retains the
given precision of the transport properties).
2014-09-23 02:20:49 +00:00

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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')
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