Reaction Mechanism for Arornatics Formation in a Low Pressure, Premixed Acetylene-Oxygene/Argon Flame

Abstract

This paper is aimed at validating a detailed reaction mechanism for the formation of the first aromatic rings (benzene and phenyl radical) in a rich premixed acetylene-oxygen-argon flame. Validation has been carried out by confrontation of computed mole fraction profiles of stable and labile species against experimental results. With only specific changes in kinetic data of a few reactions a good agreement was obtained for the mole fraction profiles of C₄ species. Distinction between singlet and triplet methylene radical was a more profound change brought to the mechanism and needed to obtain a good modelling of C₃H₃. These changes result in a marked improvement in the modelling of C₄H₂, C₄H₃, C₄H₄, C₄H₅, C₃H₃, C₃H₄ and C₆H₆, accompanied by a better coherence of the mechanism with recent kinetic data measurements. Pathways analyses of bemiene formation show that acetylene addition to C₄H₅ takes place close to the burner and is rapidly superseded by addition of propargyl radicals to allene.

Key Words:

• Arornatics formation
• modelling
• laminar flames