A theoretical study of JP-10 hydroperoxidation

JP-10 (C10H16) is one of cyclic, high-energy-density fuels being used in aircrafts. This single component fuel takes the advantage of increased energy storage available through its strained cyclic geometry. In recent years, the quality of petroleum feedstocks used by refineries has decreased. Examination of fuels refined by different processes has indicated that significantly higher peroxide concentrations exist in fuels which have been severely hydrotreated. Hydroperoxide concentration has been found to be a factor in fuel instability. Presently, Density Functional Theory (DFT) calculations have been carried out to investigate the mechanisms of oxidation of JP-10 through hydroperoxidation. The total electronic energies of JP-10, its related radicals and hydroperoxides produced from JP-10 have been calculated. Their thermodynamic stabilities have been discussed. The most feasible "C center" that would be oxidized through hydroperoxidation has been determined. It has been found that the hydroperoxides may decompose to different products having less total electronic energies.