GRI-Mech 1.2. improves on Release 1.1 in the following ways:
--the nominal rate coefficients for two reactions,
H + O2 --> OH + O and CH3 + H (+M) --> CH4 (+M),
were updated;
--the optimization variable for reaction CH3 + H (+M) --> CH4 (+M)
was switched from an overall multiplier (used in GRI_Mech 1.1)
to a multiplier for the low-pressure limit rate coefficient only;
--the list of optimization targets was substantially expanded.
The following files can be loaded into your computer by clicking:
(select a load to disk option in your Web browser)
These files may also be obtained by anonymous ftp from unix.sri.com,
the directory gri.
To cite GRI-Mech 1.2, please refer to this
Web page: M. Frenklach, H. Wang, C.-L. Yu, M. Goldenberg,
C.T. Bowman, R.K. Hanson, D.F. Davidson, E.J. Chang,
G.P. Smith, D.M. Golden, W.C. Gardiner and V. Lissianski,
http://www.me.berkeley.edu/gri_mech/;
and Gas Research Institute Topical Report:
M. Frenklach, H. Wang, M. Goldenberg,
G.P. Smith, D.M. Golden,
C.T. Bowman, R.K. Hanson,
W.C. Gardiner and V. Lissianski,
'GRI-Mech---An Optimized Detailed Chemical Reaction Mechanism for
Methane Combustion,'
Report No. GRI-95/0058, November 1, 1995.
We have tested the performance of GRI-Mech extensively.
In general we found that GRI-Mech 1.2
performs similarly or slightly better than its predecessor,
GRI-Mech 1.1, at conditions intended:
shock-tube ignition and laminar premixed flames of methane. For
some conditions removed from these, we found that
GRI-Mech 1.2 has
some notable disagreement with some experiments; for example: calculated
low-temperature high-pressure oxidation rates of methane are faster
than experiment by about 20-30 %; calculated low-temperature,
high-pressure oxidation rates of CO are faster than experiment;
ignition delay for CH2O are
underpredicted by a factor 2; and laminar flame speeds of ethane
are overpredicted by 10 %.
The following links will lead you to reports on testing of GRI-Mech
against experimental data; they include
For most of these tests you can look at the
results in graphical form. (You need to have a gif-format viewer
application on your computer to do that).
- Asaba, T., Gardiner, W.C. Jr., and Stubbeman, R.F., 10th
Symposium (International) on Combustion, p. 295 (1965).
Ignition delays in H2-O2-Ar mixtures.
- Burcat, A., Crossley, R.W., and Scheller, K. Combust. Flame 18,
115 (1972).
Ignition delays in 2% C2H6 - 7% O2 mixtures.
- Cheng, R.K. and Oppenheim, A.K. CF 58,125-139 (1984).
Ignition delays in H2-O2-Ar mixtures.
- Crossley, R.W., Dorko, E.A., Scheller, K., and Burcat, A.,
Combust. Flame 19, 373 (1972).
Ignition delays in CH4-C2H6
mixtures.
- Dean, A.M., Johnson, R.L., and Steiner, D.C.,
Combust. Flame 37, 41, 1980.
Ignition delays in
CH2O-O2-Ar and CH2O-CO-O2-Ar mixtures.
- Frenklach, M. and Bornside, D.E., Combust. Flame 56, 1 (1984).
Ignition delays in a
9.5% CH4 - 19.0 O2-Ar mixture.
- Gardiner, W.C. Jr., McFarland, M., Morinaga, K., Takeyama, T.,
and Walker, B.F. J. Phys. Chem. 75,1504-1509 (1971).
Ignition delays in H2-O2-CO-Ar mixtures.
- Hidaka, Y., Gardiner, W.C., and Eubank, C.S. J. of Mol. Sci.
(China) 2,141-153 (1982).
Ignition delays in C2H6-O2-Ar mixtures.
- Lifshitz, A., Scheller, K., Burcat, A., and Skinner, G.B.,
Combust. Flame 16, 311 (1971).
Ignition delays in several
CH4-O2-Ar mixtures.
- Seery, D.J. and Bowman, C.T., Combust. Flame 14, 37 (1970).
Ignition delays in several CH4-O2-Ar mixtures.
- Slack, M. and Grillo, A., Grumman Research Department Report RE-537,
Investigation of Hydrogen-Air Ignition Sensitized by Nitric
Oxide and by Nitrogen Dioxide, 1977.
H2-Air ignition delays.
- Snyder, A.D., Robertson, J., Zanders, D.L., and Skinner, G.B.,
Technical Report AFAPL-TR-65-93, Shock Tube Studies of Fuel-Air
Ignition Characteristics, 1965.
H2-Air ignition delays.
- Spadaccini, L.J. and Colket, M.B., III, Prog. Energy Combust. Sci.,
20, 431 (1994).
Ignition delays in CH4-O2 and
CH4-C2H6-O2 mixtures.
- Takahashi, K., Inomata, T., Moriwaki, T., and Okazaki, S.
Bull. Chem. Soc. Jpn. 62, 2138 (1989).
Ignition delays in C2H6-O2-Ar mixtures.
- Tsuboi, T. and Wagner, H.Gg., 15th Symposium (International) on
Combustion, p.883 (1974).
Ignition delays in 0.2% CH4 - 2% O2 shock waves.
- Chang, A.Y., Davidson, D.F., DiRosa, M., Hanson, R.K., and
Bowman, C.T., Shock Tube Experiments for Development and
Validation of Kinetic Models of Hydrocarbon Oxidation,
Work-in-Progress Poster 3-23, 25th Combustion Symposium.
CH3 and
OH profiles in CH4-O2-Ar,
C2H6-O2-Ar and CH4-C2H6-O2-Ar mixtures.
- Yu, C.-L., Wang, C., and Frenklach, M., 'Chemical Kinetics of
Methyl Oxidation by Molecular Oxygen,'
J. Phys. Chem. 99, 14377 (1995).
OH and CO profiles in CH4-O2 mixtures.
- E. L. Petersen, D. F. Davidson, M. Rohrig, R. K. Hanson, and
C. T. Bowman, 'A Shock Tube Study of High-Pressure Methane Oxidation,'
Paper 95F-153, Western States Section/Combustion Institute Fall Meeting, October
30-31, 1995.
Sample OH profile at 80 atm,
1780 K, 0.56% CH4 + 1.14% O2 + Argon.
- Egolfopoulos, F.N., Zhu, D.L., and Law, C.K., Twenty-third Symposium
(International) on Combustion, p.471,1990.
Laminar flame speeds at 1 atm in C2H6-air
mixtures.
- Just, Th., personal communication.
Laminar flame speeds of methane at 1,
5, and 20 atm,
phi=0.75-1.25, at different cold-gas temperatures.
- Laminar flame speeds of methane at phi=1
and a range of pressures from 0.25 to 20 atm. The sources are:
Egolfopoulos F.N., Cho, P. and Law, C.K., Combust. Flame 76,
375 (1989).
Garforth, A.M. and Rallis, C.J., Combust. Flame 31, 53 (1978).
Babkin, V.S., Kozachenko, L.S., and Kuznetsov, I.L., Zh. Prikl.
Mekhan. Tekn. Fiz. 145 (1964); Babkin, V.S. and Kozachenko, L.S.,
Combust. Explosion and Shock Waves 2(3), 46 (1966);
Babkin, V.S., V'yun, A.V. and Kozachenko, L.S., Combust. Explosion
and Shock Waves 2(2), 32 (1966).
Andrews, G.E. and Bradley, D., Combust. Flame 19, 275 (1972).
Lijima, T. and Takeno, T., Combust. Flame 65, 35 (1986).
- Laminar flame speeds at 1 atm in H2-air
mixtures. The sources are:
Egolfopoulos, F.N., Zhu, D.L., and Law, C.K., Twenty-third Symposium
(International) on Combustion, p.471,1990.
Laminar flame speeds at 1 atm in C2H6-air mixtures.
Dowdy, D.R., Smith, D.B., Taylor, S.C., and Williams, A., Twenty-third
Symposium (International) on Combustion, 325, 1990.
Edmondson, H. and Heap, M.P., Combust. Flame, 16, 161 (1971).
Egolfopoulos, F.N. and Law, C.K., Twenty-third Symposium (International)
on Combustion, 333, 1990. (corrected in Vagelopouplos et al., 1994)
Gunther, R. and Janish, G., Combust. Flame, 19, 49 (1972).
Koroll, G.W., Kumar, R.K., and Bowles, E.M., Combust. Flame 94, 330
(1993).
Liu, D.S. and MacFarlane, Combust. Flame, 49, 59 (1983).
Scholte, T.G. and Vaags, D.B., Combust. Flame, 2, 495 (1959).
- McLean, I.C., Smith, D.B., and Taylor, S.B., Combust. Flame, in
press, 1994.
Laminar flame speeds at 1 atm in
CO-H2.
- Vagelopoulas C.M., Egolfopoulos F.N., and Law, C.K., Paper 25-303,
Presented at the 25th Symposium (International) on Combustion, 1994.
Laminar flame speeds of methane at 1 atm, phi=0.4-1.7, with
three bath gases: Ar, N2, and CO2.
- Bernstein, J.S., Fein, A., Choi, J.B., Cool, T.A., Sousa, R.C.,
Howard, S.L., Locke, R.J., and Miziolek, A.W., Combust. Flame 82, 85
(1993).
OH, CH, H, O, CO, CH3, and HCO profiles in a 20 torr CH4-O2-Ar
flame.
- Fleming, J.W., Burton, K.A., and Ladouceur, H.D., Chem. Phys.
Lett. 175, 395 (1990).
OH and CH profiles in a 10 torr CH4-O2 flame.
- Heard, D.E., Jeffries, J.B., Smith, G.P., and Crosley, D.R.,
Combust. Flame 88, 137 (1922).
OH, CH, and H profiles in a 30 torr CH4-air flame.
- Williams, B.A., and Fleming, J.W., Combust. Flame 98, 93 (1994).
OH and CH profiles in a 10 torr CH4-O2-Ar flame.
- Hunter, T.B, Ph.D. Thesis, Pennsylvania State University, 1994;
Hunter, T.B., Wang, H., Litzinger, T.A., and Frenklach, M.
Combust. Flame 97:201 (1994).
The experimental data on methane combustion were obtained
in the Penn State High Pressure Optically Accessible Flow Reactor
facility. Numerical tests were performed on three sets of data:
The calculations were performed by Thomas B. Hunter, Sandia
National Laboratories, P.O.Box 969, MS 9052, Livermore,
CA 94550-0969. E-mail: hunter@california.sandia.gov
- Kim, T.J., Yetter, R.A. and Dryer, F.L., Paper 25-240, 25th
Combustion Symposium, 1994.
A flow reator study of
moist CO oxidation at moderate
temperatures and pressures from 1-10 atmospheres.
- Kristensen, P.G., Glarborg, P., and Dam-Johansen, unpublished data.
A 9-mm quartz flow reactor study of methane oxidation;
the initial conditions are: [CH4]=1473 ppm, [O2]=2996 ppm,
[H2O]=0.019, N2 carrier, P=1.07 atm,
residence time=127/T (T in K, constant mass flow).
Numerical tests were performed for the combustion of
methane,
ethane, and
ethylene.
The calculations were performed by Peter Glarborg, Department of
Chemical Engineering, Technical University of Denmark, Bldg. 229,
DK-2800, Lyngby, Denmark. E-mail: ketpg294@vm.uni-c.dk
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