Horizontal Combinations

Combustion Kinetics Laboratory

Aerospace and Mechanical Engineering

Professor Hai Wang

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An Optimized Reaction Model of C1-C3 Combustion

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Z. Qin, V.V. Lissianski, H. Yang, W.C. Gardiner
University of Texas at Austin
Austin, TX 78712, USA

S.G. Davis
Marseille Cedex 20 

H. Wang
University of Delaware
Newark, DE 19716-3140, USA


"Combustion chemistry of propane: A case study of detailed reaction mechanism optimization" Proceedings of the Combustion Institute, 28, pp. 1663-1669 (2000).

Detailed chemical reaction mechanisms describing hydrocarbon combustion chemistry are conceptually structured in a hierarchical manner with H2 and CO chemistry at the base, supplemented as needed by elementary reactions of larger chemical species.  While this structure gives a logical organization to combustion chemistry, the degree to which this organization reflects actual reactive fluxes in flames is not known.  Moreover, it has not been tested whether sets of rate parameters derived by optimizing fits to small-hydrocarbon combustion data are secure foundations upon which to optimize the rate parameters needed for modeling the combustion of larger hydrocarbons.  In this work, a computer modeling study was undertaken to discover whether optimizing the rate parameters of a 258-reaction C3 combustion chemistry mechanism added to a previously optimized 205-reaction C<3 mechanism would provide satisfactory accounting for C3 flame speed and ignition data.  The optimization was done with 21 optimization targets, of which 9 were ignition delays and 12 were atmospheric pressure laminar flame speeds; 2 of the ignition delays and 2 of the flame speeds, all for methane fuel, had served as optimization targets for the C<3 rate parameters.  It was found in sensitivity studies that the coupling between the C3 and the C<3 chemistry was much stronger than anticipated.  Not set of C3 rate parameters could account for the C3 combustion data as long as the previously optimized, against C<3 optimization targets only, C<3 rate parameters remained fixed.  A reasonable match to the C3 targets could be obtained, without degrading the match between experiment and calculation for the C<3 optimization targets, by reoptimizing six of the previously optimized and three additional C<3 rate parameters.


Preprint PDF




Thermochemical Data



Transport Data

The files can be viewed by your Web browser and downloaded to you computer by saving it as a file 


1.   S. G. Davis, C. K. Law and H. Wang, "Propene pyrolysis and oxidation kinetics in flow reactor and in laminar premixed flames." Combustion and Flame 119: 375-399 (1999).

2.   S. G. Davis, C. K. Law and H. Wang, "An experimental and kinetic modeling study of propyne oxidation." Twenty-Seventh Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1999, pp. 305-312.

3.   S. G. Davis, C. K. Law and H. Wang, "Propyne pyrolysis in a flow reactor: An experimental, RRKM, and detailed kinetic modeling study." Journal of Physical Chemistry A 103: 5889-5899(1999).

4.   M. Frenklach, H. Wang, and M. J. Rabinowitz, "Optimization and analysis of large chemical kinetic mechanisms using the solution mapping methodócombustion of methane," Progress inEnergy and Combustion Science 18: 47-73 (1992). 

5.   G.P. Smith, D.M. Golden, M. Frenklach, N.W. Moriarty, B. Eiteneer, M. Goldenberg, C.T. Bowman, R.K. Hanson, S. Song, W.C. Gardiner, Jr., V.V. Lissianski, and Z. Qin, GRI-MECH 3.0,http://www.me.berkeley.edu/gri_mech/.

Created May 2000, by Hai Wang