GRI-Mech PROJECT

As part of this collaborative project, both experimental and computational studies are conducted in our laboratory. The experiments involve shock-tube determination of individual chemical reactions; thus far the following reactions have been studied:

H + O2 => OH + O

C.-L. Yu, M. Frenklach, D.A. Masten, R.K. Hanson, and C.T. Bowman, 'Reexamination of Shock-Tube Measurements of the Rate Coefficient of H + O2 -> OH + O,' J. Phys. Chem. 98:4770 (1994).

T. Yuan, C. Wang, C.-L. Yu, M. Frenklach, and M.J. Rabinowitz, 'Determination of the Rate Coefficient for Reaction H + O2 -> OH + O by Shock-Tube/Laser-Absorption/Detailed-Modeling Study,' J. Phys. Chem. 95:1258 (1991).

CO + OH => CO2 + H

C.-L. Yu, C. Wang, and M. Frenklach, 'Temperature and Pressure Dependence of Reaction CO + OH: Application of Unimolecular Theory with Solution Mapping Method,' Twenty-Fourth Fall Technical Meeting of the Eastern Section of the Combustion Institute, 1991, Paper 61.

C.-L. Yu, C. Wang, and M. Frenklach, 'Measurement of the Rate Coefficient of Reaction CO + OH -> CO2 + H,' Twenty-Third Fall Technical Meeting of the Eastern Section of the Combustion Institute, 1990, Paper 20.

CH3 + O2 => products

C.-L. Yu, C. Wang, and M. Frenklach, 'Chemical Kinetics of Methyl Oxidation by Molecular Oxygen,' J. Phys. Chem. 99:14377 (1995).

Modeling Methods

M. Goldenberg and M. Frenklach, 'A Post-Processing Method for Feature Sensitivity Coefficients,' Int. J. Chem. Kinet. 27:1135 (1995).

A. Kazakov, H. Wang, and M. Frenklach, 'Parametrization of Chemically-Activated Reactions Involving Isomerization,' J. Phys. Chem. 98:10598 (1994).

H. Wang and M. Frenklach, 'Modification of Troe's Falloff Broadening,' Chem. Phys. Lett. 205:271 (1993).

M. Frenklach, H. Wang, and M.J. Rabinowitz, 'Optimization and Analysis of Large Chemical Kinetic Mechanisms Using the Solution Mapping Method--Combustion of Methane,' Prog. Energy Combust. Sci. 18:47 (1992).

H. Wang and M. Frenklach, 'Detailed Reduction of Reaction Mechanisms for Flame Modeling,' Combust. Flame 87:365 (1991).

M. Frenklach, 'Reduction of Chemical Reaction Models,' in Numerical Approaches to Combustion Modeling, edited by E.S. Oran and J.P. Boris, Progress in Astronautics and Aeronautics, Vol. 135 (American Institute of Aeronautics and Astronautics, Washington, D.C., 1991) p. 129.

M. Frenklach, 'Development of Chemical Reaction Models,' in Chemical Reactions in Complex Systems, edited by A.V. Sapre and F.J. Krambeck (Van Nostrand Reinhold, 1991) p. 197.

M. Frenklach, 'Modeling of Large Reaction Systems,' in Complex Chemical Reaction Systems, Mathematical Modelling and Simulation, edited by J. Warnatz and W. Jager (Springer-Verlag, Berlin, 1987) p. 2.

M. Frenklach, K. Kailasanath, and E.S. Oran, 'Systematic Development of Reduced Reaction Mechanisms for Dynamic Modeling,' Progress in Astronautics and Aeronautics 105(2):365 (1986).

M. Frenklach and D. Miller, 'Statistically Rigorous Parameter Estimation in Dynamic Modeling Using Approximate Empirical Models,' AIChE Journal 31:498 (1985).

M. Frenklach, 'Systematic Optimization of a Detailed Kinetic Model Using a Methane Ignition Example,' Combust. Flame 58:69 (1984).

M. Frenklach, 'Modeling,' in Combustion Chemistry, edited by W.C. Gardiner, Jr. (Springer-Verlag, New York, 1984) Chap. 7, p. 423.

D. Miller and M. Frenklach, 'Sensitivity Analysis and Parameter Estimation in Dynamic Modeling of Chemical Kinetics,' Int. J. Chem. Kinet. 15:677 (1983).

Computer Simulations (and Experiments)

T.B. Hunter, H.Wang, T.A. Litzinger, and M. Frenklach, 'Ethane Oxidation at Elevated Pressures in the Intermediate Temperature Regime: Experiments and Modeling,' Combust. Flame 104:505 (1995).

Y. Yoshihara, H. Wang, and M. Frenklach, 'Modeling of NOx Formation in Natural Gas Fueled Diesel Combustion,' Proceedings of the Third International Symposium on Diagnostics and Modeling of Combustion in Internal Combustion Engines (COMODIA), The Japanese Society of Mechanical Engineers (JSME), Yokohama, Japan, 1994, p. 577.

Reduced reaction sets developed based on GRI-Mech 1.2

T.B. Hunter, H.Wang, T.A. Litzinger, and M. Frenklach, 'The Oxidation of Methane at Elevated Pressures: Experiments and Modeling,' Combust. Flame 97:201 (1994).

M.J. Rabinowitz and M.Y. Frenklach, 'Relationship Between Ignition Delay and Reaction Zone Energy Release,' Progress in Astronautics and Aeronautics 113(1):19 (1988).

S.M. Hwang, W.C. Gardiner, Jr., M. Frenklach and Y. Hidaka, 'Induction Zone Exothermicity of Acetylene Ignition,' Combust. Flame 67:65 (1987).

M. Frenklach and D.E. Bornside, 'Shock-Initiated Ignition in Methane-Propane Mixtures,' Combust. Flame 56:1 (1984).