Kinetics and molecular design of Sustainable Aviation Fuels (SAFs). (L & T)

ΕΠΙΒΛΕΠΩΝ : ΕΙΡΗΝΗ ΓΟΥΔΕΛΗ, Αναπλ. Καθ. Χημ. Μηχ. Παν/μιο Πατρών (πληροφορίες: eirini.goudeli@unimelb.edu.au)

The aviation sector is a major contributor to anthropogenic climate change and among the most difficult sectors to decarbonize as it requires high-energy-density liquid fuels, strict safety and operation requirements, and long travel distances of aircraft fleets. Sustainable aviation fuels (SAFs) offer a realistic pathway for sustainable emission reductions, while being compatible with existing engines and infrastructure. So, bio-derived and synthetic jet fuels are being developed through a range of routes, including lipid-based pathways, alcohol upgrading, biomass-derived intermediates, and power-to-liquid processes. Even though demonstration of feasibility of SAFs (yield, selectivity, and basic fuel properties) has been largely explored, a mechanistic understanding of the effect of molecular structure, reaction pathways, and catalyst on final fuel composition and quality is limited. In addition, owing to the lack of kinetic information (activation energies, reaction rate constants, structure-activity relationships), catalyst development and pathway selection remains empirical.

Reactive atomistic simulations (ReaxFF) allow tracking of atomic position and velocities while explicitly accounting for chemical reactions. Recently, the catalytic combustion of p-menthane, a bio-derived isoprenoid fuel, over Pd and Pt nanocatalysts (Fig. 3), revealing that Pd-rich catalysts may require alloying or engineering to mitigate coke deposition, while Pt catalysts promote efficient low-temperature oxidation [1].

In this project, literature review will focus on existing and emerging jet biofuel pathways, identifying reaction classes and catalysts. Following the approach of Wang et al. [1], the catalytic conversion of selected jet-fuel-range hydrocarbons will be explored by ReaxFF simulations, and the effect of process conditions (temperature, pressure) and catalyst type and characteristics on catalytic performance and reaction pathways will be elucidated for different SAFs and blending ratios. The developed framework will support rational catalyst selection and discovery of new sustainable jet-fuel components.