A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames☆

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Abstract

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-addiction mechanism.

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    ☆

    This work was supported by the Air Force Office of Scientific Research, Air Force Systems Command, UASF, under grant nos. 91-0129 and F49620-94-1-0226, and the Technology Development of the Engine Division of Caterpillar Inc.

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