! *******************************************************
! LIST OF ELEMENTS CONTAINED IN SPECIES
! *******************************************************
ELEMENTS
H O
END
! *******************************************************
! LIST OF SPECIES IN REACTIONS
! *******************************************************
SPECIES
H2 O2 H2O H2O2
H O OH HO2
END
! *******************************************************
! NASA POLYNOMIAL FITS OF THERMOCHEMICAL DATA FOR SPECIES
! NOTE: THIS SECTION MUST BE INCLUDED SO THAT STOICHIOMETRY OF EACH SPECIES CAN BE COMPUTED
! If you dont have fits, use dummy fits with correct composition
! *******************************************************
THERMO
O L 1/90O 1 G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
END
! *******************************************************
! Reaction_String A b E !RefNote !Datatype !ReactionClass
! *******************************************************
! First comment field is reference notation (strongly suggested, bad practice to leave out, numbers without references are of little use)
! Second comment field is datatype (optional, but would be nice)
! Third comment field is reaction class (optional)
! *******************************************************
REACTIONS
H+H+m=H2+m 1.00E+18 -1.00 0.00 !92 IUPAC !review ! H-H (-)
O+O+m=O2+m 1.20E+17 -1.00 0.00 !84 Warnatz !review ! O-O [Od/Od]
O+H+m=OH+m 5.00E+17 -1.00 0.00 !86 Tsang !review ! O.-H
OH+H+m=H2O+m 2.20E+22 -2.00 0.00 !86 Tsang !review ! O-H [OH-H] (-)
OH+OH(+m)=H2O2(+m) 7.40E+13 -0.37 0.00 !92 IUPAC !review ! O-O [OH/OH] (-)
LOW/2.30E+18 -0.90 -1700.00/
O2+H+m=HO2+m 2.80E+18 -0.86 0.00 !92 IUPAC !review ! O.O-H (-)
H2+OH=H2O+H 2.16E+08 1.51 3430.00 !88 Michael !review ! H-H+O
H2O2+H=HO2+H2 1.21E+07 2.00 5200.00 !need ! ! O-H+H
H2O2+OH=HO2+H2O 1.75E+12 0.00 320.00 !86 Tsang !review ! O-H+O
HO2+H=O2+H2 2.80E+13 0.00 1068.00 !need ! ! O.O-H+H
OH+OH=H2O+O 3.57E+04 2.40 -2110.00 !94 Wooldridge !review ! ? O:-OH
O+H2=OH+H 5.00E+04 2.67 6290.00 !88 Michael-b !review ! O-HH//O-H
H2O2+H=OH+H2O 1.00E+13 0.00 3600.00 !84 Warnatz !review ! ? need
HO2+H=OH+OH 1.34E+14 0.00 635.00 !92 IUPAC !review ! O-H//O-O
HO2+H=O+H2O 3.97E+12 0.00 671.00 !need ! ! O-H//O-OH
H2O2+O=HO2+OH 9.63E+06 2.00 4000.00 !86 Tsang !review ! O-OO/O-O
O2+H=O+OH 8.30E+13 0.00 14413.00 !94 Yu !review ! O.-O//O.O-H (-)
HO2+OH=O2+H2O 2.90E+13 0.00 -500.00 !92 IUPAC !review ! O-O//OO-OH
HO2+O=O2+OH 2.00E+13 0.00 0.00 !84 Warnatz !review ! O-O//O.O-O
HO2+HO2=O2+H2O2 1.30E+11 0.00 -1630.00 !92 IUPAC !review ! O-O//OO-OH
END
! *******************************************************
! STOICHIOMETRY OF EACH SPECIES
! This feature is for where THERMO block is not present.
! However, this feature has NOT been implemented yet. So MUST include THERMO block to provide element counts
! *******************************************************
STOICH
H H 1
H2 H 2
O O 1
OH O 1 H 1
H2O O 1 H 2
O2 O 2
HO2 O 2 H 1
H2O2 O 2 H 2
END
! *******************************************************
! LIST OF REFERENCES FOR EACH RATE EXPRESSION
! *******************************************************
! Format is
! First Line RefNote (whatever notation you want to use to identify a reference above)
! Second Line Authors (must be in semi-colon delimited format, else wont parse correctly)
! Third Line Source (must be in format JOURNAL VOLUME, PAGEBEG - PAGEEND (YEAR) or wont parse correctly)
! Next Line Title (this line is optional, but try to include it. Title line should be left out, NOT blank)
! Last Line BLANK (need to provide a blank line between records)
! *******************************************************
! References will be added to database, if not already in database. Duplicates are simply ignored.
! *******************************************************
REFERENCES
84 Warnatz
Warnatz, J.
Combustion Chemistry [ed. W.C. Gardiner, Jr.], 197 (New York: Springer-Verlage, 1984)
Rate coefficients in the C/H/O system
!EXAMPLE FOR WHERE TITLE LINE IS LEFT OUT
86 Tsang-a
Tsang, W.; Hampson, R.F.
J. Phys. Chem. Ref. Data 15, 1087 (1986)
88 Michael-a
Michael, J.V.; Sutherland, J.W.
J. Phys. Chem. 92, 3853 (1988)
Rate constant for the reaction of H with H2O and OH with H2 by the flash photolysis-shock tube technique over the temperature range 1246-2297 K
88 Michael-b
Sutherland, J.W.; Michael, J.V.; Pirraglia, A.N.; Nesbitt, F.L.; Klemm, R.B.
Symp. Int. Combust. Proc. 21, 929 (1988)
Rate constant for the reaction of O(3P) with H2 by the flash photolysis-shock tube and flash photolysis-resonance fluorescence techniques; 504K leq T leq 2495K
92 IUPAC
Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.
J. Phys. Chem. Ref. Data 21, 411-429 (1992)
Evaluated kinetic data for combustion modelling
94 Yu
Yu, E.-L.; Frenklach, M.; Masten, D.A.; Hanson, R.K.; Bowman, C.T.
J. Phys. Chem. 98, 4770-4771 (1994)
Reexamination of shock-tube measurements of the rate coefficient of H + O2 rarrow OH + O
94 Wooldridge
Wooldridge, M.S.; Hanson, R.K.; Bowman, C.T.
Int. J. Chem. Kinet. 26, 389-401 (1994)
A shock tube study of the OH + OH rarrow H2O + O reaction
END
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