Reduced kinetic mechanism of -heptane oxidation in modeling polycyclic aromatic hydrocarbon formation in opposed-flow diffusion flames

Abstract

A reduced mechanism, which could couple with the multidimensional computational fluid dynamics code for quantitative description of a reacting flow, was developed for chemical kinetic modeling of polycyclic aromatic hydrocarbon formation in an opposed-flow diffusion flame. The complete kinetic mechanism, which comprises 572 reactions and 108 species, was reduced to a simplified mechanism that includes only 83 reactions and 56 species through sensitivity analysis. The results computed via this reduced mechanism are nearly indistinguishable from those via the detailed mechanism, which demonstrate that the model based on this reduced mechanism can properly describe n-heptane oxidation chemistry and quantitatively predict polycyclic aromatic hydrocarbon (such as benzene, naphthalene, phenanthrene and pyrene) formation in opposed-flow diffusion flames.

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