A compact chemical kinetic mechanism for modelling isocetane

Developing a compact chemical kinetic mechanism for heavy hydrocarbons to facilitate their use within combustion simulation tools is an important contribution to the practical investigation of the fuels. Regarding the importance of isocetane for cetane number rating and as a candidate component of jet and diesel surrogates, the present work proposes a single simplified kinetic mechanism that can mimic the ignition behaviour, laminar burning velocity, and the concentration of the main oxidation products of this reference fuel with a good agreement compared to the empirical data. An initial lumped sub-mechanism of isocetane available from the literature was coupled to an available core mechanism. The performance of the mechanism in predicting the key combustion parameters was investigated with the aid of the Chemkin-Pro software package and the available empirical data in the literature. Since the initial raw mechanism need to be optimized, modifications including adding missing reactions were applied to improve the developed model performance. The final compact mechanism includes 179 species and 1325 reactions and demonstrates an improved performance over existing larger mechanisms in terms of predicting the ignition delay data for a wide range of temperatures covering low and high limits. Laminar burning velocity simulation at 443 K was conducted for isocetane and the result was compared with the available experiment data. It was found that there was good agreement between the modelling results and the experimental data. It was also found that the developed model can predict the main oxidation products of isocetane at lean and stoichiometric conditions with a close agreement, compared to the available experimental data.