A theoretical investigation into the comparative adsorption between dissolved oxygen and oxygenate species on zeolite 3.7 Å during aviation fuel treatment for thermal stability improvement

Ehsan Alborzi, Irina S. Flyagina, Detlev C. Mielczarek, Simon G. Blakey, Mohamed Pourkashanian

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number123451
Number of pages10
JournalFuel
Volume317
Early online date11 Feb 2022
DOIs
Publication statusE-pub ahead of print - 11 Feb 2022

Bibliographical note

Funding Information:
This work was supported by the Horizon 2020-Clean Sky 2 programme under research grant agreement 150089 .

Publisher Copyright:
© 2022 Elsevier Ltd

Keywords

  • 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

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