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Combustion Kinetics Laboratory

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Professor Hai Wang

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PAH Formation and Growth in Laminar Premixed Ethylene and Acetylene Flames

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Authors

Hai Wang
Department of
Mechanical Engineering 
University
of Delaware
Newark, DE 19716-3140

Michael Frenklach
Department of
Mechanical Engineering 
University
of California at Berkeley
Berkeley, CA 94720-1740

Abstract

"A detailed kinetic modeling study of aromatics formation, growth and oxidation in laminar premixed ethylene and acetylene flames." Combustion and Flame vol. 110, pp. 173-221 (1997).

A computational study was performed for the formation and growth of polycyclic aromatic hydrocarbons (PAHs) in laminar premixed acetylene and ethylene flames. A new detailed reaction mechanism describing fuel pyrolysis and oxidation, benzene formation, and PAH mass growth and oxidation is presented and critically tested. It is shown that the reaction model predicts reasonably well the concentration profiles of major and intermediate species and aromatic molecules in a number of acetylene and ethylene flames reported in the literature. It is demonstrated that reactions of n-C4Hx + C2H2 leading to the formation of one-ring aromatics are as important as the propargyl recombination, and hence must be included in kinetic modeling of PAH formation in hydrocarbon flames. It is further demonstrated that the mass growth of PAHs can be accounted for by the previously proposed H-abstraction-C2H2-addition mechanism. 

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Related
Publications

                      H. Wang and M. Frenklach, "Enthalpies of Formation of Benzenoid Aromatic Molecules and Radicals." Journal of Physical Chemistry 97: 3867-3874 (1993). 

                      H. Wang and M. Frenklach, "Calculation of Rate Coefficients for the Chemically Activated Reactions of Acetylene with Vinylic and Aromatic Radicals." Journal of Physical Chemistry 96: 11465-11468 (1994). 

                      H. Wang and M. Frenklach, "Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling." Combustion and Flame 96: 163-170 (1994). 


Created May 2000, by Hai Wang