Construction of a reduced chemical kinetic mechanism for autoxidation of n-paraffinic solvent – a model for aviation fuel

An optimised pseudo-detailed mechanism for autoxidation of liquid hydrocarbons, in the range of aviation fuel, is presented. The kinetic parameters of this mechanism were calculated using Density Functional Theory(DFT) with the B3LYP functional and cc-pVTZ basis set. A polar-free solvent composed of five normal alkanes in the range of Jet-A1 (C10 to C14) was used in a near-isothermal tube reactor to explore the kinetics of autoxidation, over a narrow range of temperature from 135 °C to 150 °C. The results of numerical integration of the optimised mechanism were in good agreement with the experimental data for the thermal autoxidation of the polar-free solvent. Furthermore, the mechanism was examined for prediction of cumulative amount of products of primary and secondary phase of autoxidation of polar-free solvent, over a period of 180 mins, obtained in a PetrOxy device. These species include hydroperoxides, alcohols, aldehydes and ketones.