A detailed chemical reaction mechanism for the oxidation of hydrocarbons and its application to the analysis of benzene formation in fuel-rich premixed laminar acetylene and propene flames

Abstract

On the basis of existing detailed kinetic schemes a general and consistent mechanism of the oxidation of hydrocarbons and the formation of higher hydrocarbons was compiled for computational studies covering the characteristic properties of a wide range of combustion processes. Computed ignition delay times of hydrocarbon–oxygen mixtures (CH₄-, C₂H₆-, C₃H₈-, n-C₄H₁₀-, CH₄ + C₂H₆-, C₂H₄, C₃H₆-O₂) match the experimental values. The calculated absolute flame velocities of laminar premixed flames (CH₄-, C₂H₆-, C₃H₈-, n-C₄H₁₀-, C₂H₄-, C₃H₆-, and C₂H₂-air) and the dependence on mixture strength agree with the latest experimental investigations reported in the literature. With the same model concentration profiles for major and intermediate species in fuel-rich, non-sooting, premixed C₂H₂-, C₃H₆- air flames and a mixed C₂H₂/C₃H₆ (1:1)-air flame at 50 mbar are predicted in good agreement with experimental data. An analysis of reaction pathways shows for all three flames that benzene formation can be described by propargyl combination.