JP‐900 Hydroperoxidation and Decomposition

Abstract

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 noticeably higher peroxide concentrations exist in fuels, which have been severely hydrotreated. Hydroperoxide concentration was considered to be a parameter in fuel instability. Presently, Density functional theory (DFT) calculations were carried out to investigate the mechanisms of oxidation of JP‐900 through hydroperoxidation. The total electronic energies of JP‐900, and certain radicals and hydroperoxides originated from JP‐900 were calculated. Their thermodynamic stabilities were discussed. The most feasible “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 including carboxylic acid (ester)‐alkane, alcohol‐aldehyde and ketone‐alcohol decomposition mechanism were questioned. The probable decomposition products were determined and confirmed by thermodynamic calculations.

A detailed chemical kinetic modeling and experimental investigation of the low‐ and high‐temperature chemistry of n‐butylcyclohexane

“…Cycloalkanes are an important class of compounds in transportation fuels. They have important properties for gas turbine applications where bicyclic cycloalkanes absorb significant quantities of heat to cool aircraft 1 . For oil sand‐derived fuels, they are in much higher concentrations than present in conventionally derived fossil fuels 2 .…”

Bio‐Based Cycloalkanes: The Missing Link to High‐Performance Sustainable Jet Fuels

“…Decalin, which is obtained by hydrogenation of coal-derived naphthalene, is an important component of JP-900, an advanced jet fuel developed for high speed flight. [180,181] In addition, C 10 À C 12 decalin mixtures have high densities (0 .88 g mL À 1 ) and acceptable low-temperature properties (freezing point of À 43°C and viscosity of~2.84 mm 2 s À 1 at 20°C). [64,182] Decalins have also been reported to be one of the most thermally stable and endothermic components of advanced jet fuels.…”

“…[64,182] Decalins have also been reported to be one of the most thermally stable and endothermic components of advanced jet fuels. [181,183] High thermal stability is critical for the prevention of deposits generated by high temperature pyrolysis. [184] Cold jet fuel flows through heat exchangers to transfer heat from the aircraft parts to the hydrocarbon fuel.…”

“…Thermally stable cycloalkanes, including decalin, have been investigated for this application. Decalin, which is obtained by hydrogenation of coal‐derived naphthalene, is an important component of JP‐900, an advanced jet fuel developed for high speed flight [180,181] . In addition, C 10 −C 12 decalin mixtures have high densities (∼0.88 g mL −1 ) and acceptable low‐temperature properties (freezing point of −43 °C and viscosity of ∼2.84 mm 2 s −1 at 20 °C) [64,182] .…”

“…In addition, C 10 −C 12 decalin mixtures have high densities (∼0.88 g mL −1 ) and acceptable low‐temperature properties (freezing point of −43 °C and viscosity of ∼2.84 mm 2 s −1 at 20 °C) [64,182] . Decalins have also been reported to be one of the most thermally stable and endothermic components of advanced jet fuels [181,183] . High thermal stability is critical for the prevention of deposits generated by high temperature pyrolysis [184] .…”