Combustion chemistry of propane: A case study of detailed reaction mechanism optimization

Detailed chemical reaction mechanisms describing hydrocarbon combustion chemistry are conceptually structured in a hierarchical manner with H 2 and CO chemistry at the base, supplemented as needed by elementary reactions of larger chemical species. While this structure gives a logical organization t...

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Bibliographic Details
Published in:Proceedings of the Combustion Institute 2000, Vol.28 (2), p.1663-1669
Main Authors: Qin, Zhiwei, Lissianski, Vitali V., Yang, Huixing, Gardiner, William C., Davis, Scott G., Wang, Hai
Format: Article
Language:English
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Summary:Detailed chemical reaction mechanisms describing hydrocarbon combustion chemistry are conceptually structured in a hierarchical manner with H 2 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 C 3 combustion chemistry mechanism that was added to a previously optimized 205-reaction C
ISSN:1540-7489
1873-2704
DOI:10.1016/S0082-0784(00)80565-2