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h2.cti
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h2.cti
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"""
Modified from Dryer's mechanism
By Ramanan Sankaran - 02/08/05
chem.inp for CO/H2 combustion
Authors: J. Li, Z. Zhao, A. Kazakov, F.L. Dryer,
Address: Dept. of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544
modified by evatt - started from CO, and ripped out all carbon
"""
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='chem',
elements="H O N",
species="""H2 O2 O OH H2O H HO2 H2O2 N2""",
reactions='all',
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name='H2',
atoms='H:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29812400E+00, 8.24944200E-04, -8.14301500E-07,
-9.47543400E-11, 4.13487200E-13, -1.01252100E+03,
-3.29409400E+00]),
NASA([1000.00, 5000.00],
[ 2.99142300E+00, 7.00064400E-04, -5.63382900E-08,
-9.23157800E-12, 1.58275200E-15, -8.35034000E+02,
-1.35511000E+00])),
note='121286')
species(name='O2',
atoms='O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.21293600E+00, 1.12748600E-03, -5.75615000E-07,
1.31387700E-09, -8.76855400E-13, -1.00524900E+03,
6.03473800E+00]),
NASA([1000.00, 5000.00],
[ 3.69757800E+00, 6.13519700E-04, -1.25884200E-07,
1.77528100E-11, -1.13643500E-15, -1.23393000E+03,
3.18916600E+00])),
note='121386')
species(name='O',
atoms='O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.94642900E+00, -1.63816600E-03, 2.42103200E-06,
-1.60284300E-09, 3.89069600E-13, 2.91476400E+04,
2.96399500E+00]),
NASA([1000.00, 5000.00],
[ 2.54206000E+00, -2.75506200E-05, -3.10280300E-09,
4.55106700E-12, -4.36805200E-16, 2.92308000E+04,
4.92030800E+00])),
note='120186')
species(name='OH',
atoms='H:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06,
-5.79853643E-09, 2.06237379E-12, 3.34630913E+03,
-6.90432960E-01]),
NASA([1000.00, 6000.00],
[ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07,
3.05218674E-11, -1.33195876E-15, 3.68362875E+03,
5.70164073E+00])),
note='S9/01')
species(name='H2O',
atoms='H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.38684200E+00, 3.47498200E-03, -6.35469600E-06,
6.96858100E-09, -2.50658800E-12, -3.02081100E+04,
2.59023300E+00]),
NASA([1000.00, 5000.00],
[ 2.67214600E+00, 3.05629300E-03, -8.73026000E-07,
1.20099600E-10, -6.39161800E-15, -2.98992100E+04,
6.86281700E+00])),
note='20387')
species(name='H',
atoms='H:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01])),
note='120186')
species(name='HO2',
atoms='H:1 O:2',
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])),
note='L5/89')
species(name='H2O2',
atoms='H:2 O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.38875400E+00, 6.56922600E-03, -1.48501300E-07,
-4.62580600E-09, 2.47151500E-12, -1.76631500E+04,
6.78536300E+00]),
NASA([1000.00, 5000.00],
[ 4.57316700E+00, 4.33613600E-03, -1.47468900E-06,
2.34890400E-10, -1.43165400E-14, -1.80069600E+04,
5.01137000E-01])),
note='120186')
species(name='N2',
atoms='N:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29867700E+00, 1.40824000E-03, -3.96322200E-06,
5.64151500E-09, -2.44485500E-12, -1.02090000E+03,
3.95037200E+00]),
NASA([1000.00, 5000.00],
[ 2.92664000E+00, 1.48797700E-03, -5.68476100E-07,
1.00970400E-10, -6.75335100E-15, -9.22797700E+02,
5.98052800E+00])),
note='121286')
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# ************ H2-O2 Chain Reactions **********************
# Hessler, J. Phys. Chem. A, 102:4517 (1998)
# REACTION 1
# Reaction 1
reaction('H + O2 <=> O + OH', [3.547000e+15, -0.406, 16599.0])
# Sutherland et al., 21st Symposium, p. 929 (1986)
# REACTION 2
# Reaction 2
reaction('O + H2 <=> H + OH', [5.080000e+04, 2.67, 6290.0])
# Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)
# REACTION 3
# Reaction 3
reaction('H2 + OH <=> H2O + H', [2.160000e+08, 1.51, 3430.0])
# Sutherland et al., 23rd Symposium, p. 51 (1990)
# REACTION 4
# Reaction 4
reaction('O + H2O <=> OH + OH', [2.970000e+06, 2.02, 13400.0])
# *************** H2-O2 Dissociation Reactions ******************
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# REACTION 5
# Reaction 5
three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104380.0],
efficiencies='H2:2.5 H2O:12.0')
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# REACTION 6
# Reaction 6
three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0],
efficiencies='H2:2.5 H2O:12.0')
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# REACTION 7
# Reaction 7
three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0],
efficiencies='H2:2.5 H2O:12.0')
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# H+OH+M=H2O+M 2.212E+22 -2.00 0.000E+00
# REACTION 8
# Reaction 8
three_body_reaction('H + OH + M <=> H2O + M', [3.800000e+22, -2.0, 0.0],
efficiencies='H2:2.5 H2O:12.0')
# ************** Formation and Consumption of HO2******************
# Cobos et al., J. Phys. Chem. 89:342 (1985) for kinf
# Michael, et al., J. Phys. Chem. A, 106:5297 (2002) for k0
# ******************************************************************************
# MAIN BATH GAS IS N2 (comment this reaction otherwise)
# Reaction 9
falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)',
kf=[1.475000e+12, 0.6, 0.0],
kf0=[6.366000e+20, -1.72, 524.8],
efficiencies='H2:2.0 H2O:11.0 O2:0.78',
falloff=Troe(A=0.8, T3=1e-30, T1=1e+30))
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
# Reaction 10
reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 823.0])
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
# Reaction 11
reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0])
# Baulch et al., J. Phys. Chem. Ref Data, 21:411 (1992)
# Reaction 12
reaction('HO2 + O <=> O2 + OH', [3.250000e+13, 0.0, 0.0])
# Keyser, J. Phys. Chem. 92:1193 (1988)
# Reaction 13
reaction('HO2 + OH <=> H2O + O2', [2.890000e+13, 0.0, -497.0])
# ***************Formation and Consumption of H2O2******************
# Hippler et al., J. Chem. Phys. 93:1755 (1990)
# Reaction 14
reaction('HO2 + HO2 <=> H2O2 + O2', [4.200000e+14, 0.0, 11982.0],
options='duplicate')
# Reaction 15
reaction('HO2 + HO2 <=> H2O2 + O2', [1.300000e+11, 0.0, -1629.3],
options='duplicate')
# Brouwer et al., J. Chem. Phys. 86:6171 (1987) for kinf
# Warnatz, J. in Combustion chemistry (1984) for k0
# Reaction 16
falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)',
kf=[2.951000e+14, 0.0, 48430.0],
kf0=[1.202000e+17, 0.0, 45500.0],
efficiencies='H2:2.5 H2O:12.0',
falloff=Troe(A=0.5, T3=1e-30, T1=1e+30))
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# Reaction 17
reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0])
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# Reaction 18
reaction('H2O2 + H <=> HO2 + H2', [4.820000e+13, 0.0, 7950.0])
# Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
# Reaction 19
reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0])
# Hippler and Troe, J. Chem. Phys. Lett. 192:333 (1992)
# Reaction 20
reaction('H2O2 + OH <=> HO2 + H2O', [1.000000e+12, 0.0, 0.0],
options='duplicate')
# Reaction 21
reaction('H2O2 + OH <=> HO2 + H2O', [5.800000e+14, 0.0, 9557.0],
options='duplicate')