284 lines
9.6 KiB
Text
284 lines
9.6 KiB
Text
#
|
|
# Generated from file h2o2.inp
|
|
# by ck2cti on Mon Aug 25 09:52:58 2003
|
|
#
|
|
# Transport data from file ../transport/gri30_tran.dat.
|
|
|
|
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) )
|
|
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
# Species data
|
|
#-------------------------------------------------------------------------------
|
|
|
|
species(name = "H2",
|
|
atoms = " H:2 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
|
|
-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
|
|
-9.179351730E+02, 6.830102380E-01] ),
|
|
NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
|
|
4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
|
|
-9.501589220E+02, -3.205023310E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "linear",
|
|
diam = 2.92,
|
|
well_depth = 38.00,
|
|
polar = 0.79,
|
|
rot_relax = 280.00),
|
|
note = "TPIS78"
|
|
)
|
|
|
|
species(name = "H",
|
|
atoms = " H:1 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
|
|
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
|
|
2.547365990E+04, -4.466828530E-01] ),
|
|
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
|
|
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
|
|
2.547365990E+04, -4.466829140E-01] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "atom",
|
|
diam = 2.05,
|
|
well_depth = 145.00),
|
|
note = "L 7/88"
|
|
)
|
|
|
|
species(name = "O",
|
|
atoms = " O:1 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
|
|
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
|
|
2.912225920E+04, 2.051933460E+00] ),
|
|
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
|
|
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
|
|
2.921757910E+04, 4.784338640E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "atom",
|
|
diam = 2.75,
|
|
well_depth = 80.00),
|
|
note = "L 1/90"
|
|
)
|
|
|
|
species(name = "O2",
|
|
atoms = " O:2 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
|
|
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
|
|
-1.063943560E+03, 3.657675730E+00] ),
|
|
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
|
|
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
|
|
-1.088457720E+03, 5.453231290E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "linear",
|
|
diam = 3.46,
|
|
well_depth = 107.40,
|
|
polar = 1.60,
|
|
rot_relax = 3.80),
|
|
note = "TPIS89"
|
|
)
|
|
|
|
species(name = "OH",
|
|
atoms = " O:1 H:1 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03,
|
|
4.617938410E-06, -3.881133330E-09, 1.364114700E-12,
|
|
3.615080560E+03, -1.039254580E-01] ),
|
|
NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04,
|
|
1.265052280E-07, -8.794615560E-11, 1.174123760E-14,
|
|
3.858657000E+03, 4.476696100E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "linear",
|
|
diam = 2.75,
|
|
well_depth = 80.00),
|
|
note = "RUS 78"
|
|
)
|
|
|
|
species(name = "H2O",
|
|
atoms = " H:2 O:1 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03,
|
|
6.520402110E-06, -5.487970620E-09, 1.771978170E-12,
|
|
-3.029372670E+04, -8.490322080E-01] ),
|
|
NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03,
|
|
-1.640725180E-07, -9.704198700E-11, 1.682009920E-14,
|
|
-3.000429710E+04, 4.966770100E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "nonlinear",
|
|
diam = 2.60,
|
|
well_depth = 572.40,
|
|
dipole = 1.84,
|
|
rot_relax = 4.00),
|
|
note = "L 8/89"
|
|
)
|
|
|
|
species(name = "HO2",
|
|
atoms = " H:1 O:2 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03,
|
|
2.115828910E-05, -2.427638940E-08, 9.292251240E-12,
|
|
2.948080400E+02, 3.716662450E+00] ),
|
|
NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03,
|
|
-6.336581500E-07, 1.142463700E-10, -1.079085350E-14,
|
|
1.118567130E+02, 3.785102150E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "nonlinear",
|
|
diam = 3.46,
|
|
well_depth = 107.40,
|
|
rot_relax = 1.00),
|
|
note = "L 5/89"
|
|
)
|
|
|
|
species(name = "H2O2",
|
|
atoms = " H:2 O:2 ",
|
|
thermo = (
|
|
NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04,
|
|
1.673357010E-05, -2.157708130E-08, 8.624543630E-12,
|
|
-1.770258210E+04, 3.435050740E+00] ),
|
|
NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03,
|
|
-1.901392250E-06, 3.711859860E-10, -2.879083050E-14,
|
|
-1.786178770E+04, 2.916156620E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "nonlinear",
|
|
diam = 3.46,
|
|
well_depth = 107.40,
|
|
rot_relax = 3.80),
|
|
note = "L 7/88"
|
|
)
|
|
|
|
species(name = "AR",
|
|
atoms = " Ar:1 ",
|
|
thermo = (
|
|
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
-7.453750000E+02, 4.366000000E+00] ),
|
|
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
-7.453750000E+02, 4.366000000E+00] )
|
|
),
|
|
transport = gas_transport(
|
|
geom = "atom",
|
|
diam = 3.33,
|
|
well_depth = 136.50),
|
|
note = "120186"
|
|
)
|
|
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
# Reaction data
|
|
#-------------------------------------------------------------------------------
|
|
|
|
# Reaction 1
|
|
three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
|
|
efficiencies = " AR:0.83 H2:2.4 H2O:15.4 ")
|
|
|
|
# Reaction 2
|
|
three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0],
|
|
efficiencies = " AR:0.7 H2:2 H2O:6 ")
|
|
|
|
# Reaction 3
|
|
reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260])
|
|
|
|
# Reaction 4
|
|
reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0])
|
|
|
|
# Reaction 5
|
|
reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000])
|
|
|
|
# Reaction 6
|
|
reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0])
|
|
|
|
# Reaction 7
|
|
reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0])
|
|
|
|
# Reaction 8
|
|
reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0])
|
|
|
|
# Reaction 9
|
|
reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041])
|
|
|
|
# Reaction 10
|
|
three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0],
|
|
efficiencies = " AR:0.63 H2:0 H2O:0 ")
|
|
|
|
# Reaction 11
|
|
reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0])
|
|
|
|
# Reaction 12
|
|
reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0])
|
|
|
|
# Reaction 13
|
|
three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0],
|
|
efficiencies = " AR:0.38 H2:0.73 H2O:3.65 ")
|
|
|
|
# Reaction 14
|
|
reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671])
|
|
|
|
# Reaction 15
|
|
reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068])
|
|
|
|
# Reaction 16
|
|
reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635])
|
|
|
|
# Reaction 17
|
|
reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200])
|
|
|
|
# Reaction 18
|
|
reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600])
|
|
|
|
# Reaction 19
|
|
reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430])
|
|
|
|
# Reaction 20
|
|
falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)",
|
|
kf = [7.40000E+13, -0.37, 0],
|
|
kf0 = [2.30000E+18, -0.9, -1700],
|
|
falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182),
|
|
efficiencies = " AR:0.7 H2:2 H2O:6 ")
|
|
|
|
# Reaction 21
|
|
reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110])
|
|
|
|
# Reaction 22
|
|
reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500],
|
|
options = 'duplicate')
|
|
|
|
# Reaction 23
|
|
reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427],
|
|
options = 'duplicate')
|
|
|
|
# Reaction 24
|
|
reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410],
|
|
options = 'duplicate')
|
|
|
|
# Reaction 25
|
|
reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630],
|
|
options = 'duplicate')
|
|
|
|
# Reaction 26
|
|
reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000],
|
|
options = 'duplicate')
|
|
|
|
# Reaction 27
|
|
reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330],
|
|
options = 'duplicate')
|