A detailed chemical mechanism for low to high temperature oxidation of n-butylcyclohexane and its validation.

A good knowledge of the reaction kinetics of n-butylcyclohexane, a widely used surrogate component for jet fuels and diesel, is crucial for understanding the combustion chemistry of practical fuels. This paper proposes a detailed kinetic model consisting of 1802 species and 7246 reactions to describe from low to high temperature chemistry of n-butylcyclohexane. The autoignition and oxidation of this fuel were investigated over a wide range of conditions. Ignition delay times were measured at 10, 15 and 20 bar for equivalence ratios of 1 and 1.5 under highly diluted conditions in a heated rapid compression machine. Oxidation experiments were performed in a flow reactor for equivalence ratios of 1 and 1.5 over the temperature range of 650–1075 K at 1 atm. Several oxidation products were identified and their mole fraction profiles were measured as a function of temperature. The model was evaluated with respect to the new experimental data. Additionally, the model was compared to experimental data in the literature, including ignition delay times in both rapid compression machine and shock tube, speciation profiles in jet-stirred reactor. Good agreement was achieved with all the data. Reaction flux analyses and sensitivity analyses were performed in order to provide insight into the combustion kinetics of n-butylcyclohexane. The present model can be used to construct the kinetic models for surrogates of jet fuels or diesel, as well as to work as the starting mechanism for the development of kinetic models of larger alkylcyclohexane and bicyclic cyclohexane fuels. [ABSTRACT FROM AUTHOR]