Detailed kinetic mechanism of the multistep oxidation and combustion of isopentane and isohexane

Abstract

A detailed kinetic mechanism was developed for the oxidation and combustion of isopentane (2-methylbutane) and isohexane (2-methylpentane), which describes both high-temperature reactions and a multistep process in the region of low temperatures. These hydrocarbons were chosen because they, together with isobutane, are the first members in the homologous series of isomerized alkanes and a higher member of this series—isooctane (2,2,4-trimethylpentane)—exhibited multistep self-ignition in experiments; in this case, the above isomers can be important intermediate products. The process of the multistep self-ignition of the above hydrocarbons under specific conditions occurs in three sequential steps (in the form of cold and blue flames and hot explosion) characteristic of normal alkanes. The calculations of self-ignition and flame propagation were performed by the developed mechanism; the results of the calculations were compared with the experimental data and their satisfactory qualitative and quantitative agreement was obtained.