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

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.

The proposed Centre will benefit the following groups

1. Students - develop their professional skills, a broad technical and societal knowledge of the sector and a wider appreciation of the role decarbonised fuel systems will play in the UK and internationally. They will develop a strong network of peers who they can draw on in their professional careers. We will continue to offer our training to other Research Council PhD students and cross-fertilise our training with that offered under other CDT programmes, and similar initiatives where that develops mutual benefit. We will further enhance this offering by encouraging industrialists to undertake some of our training as Professional Development ensuring a broadening of the training cohort beyond academe. Students will be very employable due to their knowledge, skills and broad industrial understanding.
2. Industrial partners - Companies identify research priorities that underpin their long-term business goals and can access state of the art facilities within the HEIs involved to support that research. They do not need to pre-define the scope of their work at the outset, so that the Centre can remain responsive to their developing research needs. They may develop new products, services or models and have access to a potential employee cohort, with an advanced skill base. We have already established a track record in our predecessor CDTs, with graduates now acting as research managers and project supervisors within industry
3. Academic partners - accelerating research within the Energy research community in each HEI. We will develop the next generation of researchers and research leaders with a broader perspective than traditional PhD research and create a bedrock of research expertise within each HEI, developing supervisory skills across a broad range of topics and faculties and supporting HEIs' goals of high quality publications leading to research impacts and an informed group of educators within each HEI. .
4. Government and regulators - we will liaise with national and regional regulators and policy makers. We will conduct research directly aligned with the Government's Clean Growth Strategy, Mission Innovation and with the Industrial Strategy Challenge Fund's theme Prosper from the Energy Revolution, to help meet emission, energy security and affordability targets and we will seek to inform developing energy policy through new findings and impartial scientific advice. We will help to provide the skills base and future innovators to enable growth in the decarbonised energy sector.
5. Wider society and the publics - developing technologies to reduce carbon emissions and reduce the cost of a transition to a low carbon economy. Need to ascertain the publics' views on the proposed new technologies to ensure we are aligned with their views and that there will be general acceptance of the new technologies. Public engagement will be a two-way conversation where researchers will listen to the views of different publics, acknowledging that there are many publics and not just one uniform group. We will actively engage with public from including schools, our local communities and the 'interested' public, seeking to be honest providers of unbiased technical information in a way that is correct yet accessible.