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

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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.