Study of chemical interactions at the early stage of aviation fuel surface deposition using ab initio density functional theory

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Decarbonization in aviation sector in the UK requires the production and utilization of sustainable aviation fuels from renewable sources, as blend with petroleum based fuel/and or standalone replacements, in line with net zero emission target by 2050. However, due to the technical suitability concerns, sustainable aviation fuels require to go through more stringent criteria for their approval and certifications, with respect to the fit-for-purpose properties. One of these properties is the properties of these fuels is their propensity to react with dissolved oxygen and become thermally degraded via an auto oxidation reaction mechanism.The proposed research will explore the underlying physico-chemical interactions of sustainable aviation fuels in an autoxidative regime in order to identify/minimise the risk of fuel degradation. The proposed research requires the application of chemical kinetic codes such as Reaction Mechanism Generation(RMG) and Chemkin for the construction of predictive chemistry models. Computational chemistry codes such as Gaussian, ORCA and Vienna Ab-initio Simulation package will be used to ascertain the rate parameters of the thermal degradation reactions. Small scale test device such as petrooxy and fluidized bath reaction will be employed for the experimental part of the fuel thermal degradation. The chemical composition of sustainable aviation fuel and the thermally degraded products will be identified/quantifies with a Two Dimensional Gas Chromatography Times of Flight Mass Spectrometry.