In this work we present a theoretical investigation to promote our understanding of the underlying processes of chabazite supported fuel treatment to improve thermal stability at the laboratory scale. It has been shown in prior work that zeolites can remove oxygenated heteroatomic species as well as molecular oxygen from fuel. This work investigates the molecular interaction of the aforementioned species with zeolite to provide a theoretical framework to robustly describe the experimentally observed behaviour. The ab initio quantum chemistry calculations show that a variety of interactions can occur. This work correlates observed enthalpy changes between different oxygenated species and oxygen to their propensity to be removed from the fuel during zeolite treatment which can act as a predictor for the propensity of contaminants to be removed by the zeolite.
Bibliographical noteFunding Information:
This work was supported by the Horizon 2020-Clean Sky 2 programme under research grant agreement 150089 .
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- Aviation fuel thermal oxidative stability
- Competitive adsorption
- Fuel treatment
- Quantum chemistry
ASJC Scopus subject areas
- Chemical Engineering(all)
- Fuel Technology
- Energy Engineering and Power Technology
- Organic Chemistry