| Popis: |
JP-900 (C10H18) is a bicyclic, high-energy-density fuel being employed in aircrafts. In recent years, inspection of fuels refined by different processes has showed that no- ticeably higher peroxide concentrations exist in fuels, which have been severely hydrotreated. Hydroperoxide concentration was considered to be a parameter in fuel in- stability. Presently, Density functional theory (DFT) calcula- tions were carried out to investigate the mechanisms of ox- idation of JP-900 through hydroperoxidation. The total electronic energies of JP-900, and certain radicals and hy- droperoxides originated from JP-900 were calculated. Their thermodynamic stabilities were discussed. The most feasi- ble "carbon center" of JP-900 that would be oxidized through hydroperoxidation was assigned. It has been found that the hydroperoxides may decompose to different products having greater stability (possessing more negative total electronic energies). A variety of mechanisms includ- ing carboxylic acid (ester)-alkane, alcohol-aldehyde and ketone-alcohol decomposition mechanism were ques- tioned. The probable decomposition products were deter- mined and confirmed by thermodynamic calculations. |
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