Adams, C., Alborzi, E. orcid.org/0000-0002-2585-0824, Meijer, A.J.H.M. orcid.org/0000-0003-4803-3488 et al. (2 more authors) (2023) Mechanistic investigation into the formation of insolubles in bulk fuel jet fuel using quantum chemical and experimental techniques. Fuel, 334 (Part 1). 126202. ISSN 0016-2361
Abstract
The SMORS mechanism describing the formation of insoluble material in bulk jet fuel was investigated using density functional and experimental techniques. The first part of the SMORS mechanism, the formation of quinones from the oxidation of indigenous fuel phenols, was shown to proceed via two possible pathways. First, a single-step pathway yielding two quinones and a hydrogen peroxide. Secondly, a two-step pathway yielding a quinone, p-chinole and singlet oxygen. The second step of the SMORS mechanism, the reaction of quinones with electron-rich heterocycles in fuels, was shown to proceed via a homolytic aromatic substitution pathway. These findings, allow us to propose a modified SMORS mechanism, built on our enhanced mechanistic understanding of fuel deposit formation.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 Elsevier Ltd. This is an author produced version of a paper subsequently published in Fuel. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
Keywords: | SMORS; Jet fuel thermal stability; DFT; Phenol oxidation; Coking |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > School of Mechanical, Aerospace and Civil Engineering The University of Sheffield > Faculty of Science (Sheffield) > School of Mathematical and Physical Sciences |
Funding Information: | Funder Grant number INNOVATE UK 110119 EUROPEAN COMMISSION - HORIZON 2020 755606 EUROPEAN COMMISSION - HORIZON 2020 UNSPECIFIED ROLLS-ROYCE PLC (UK) 1500-00413268 ROLLS-ROYCE PLC (UK) 1500-00383111 ROLLS-ROYCE PLC (UK) 1500-00367874 ROLLS-ROYCE PLC (UK) UNSPECIFIED TOYOTA MOTOR EUROPE UNSPECIFIED ROLLS-ROYCE CONTROLS AND DATA SERVICES RR/UTC 89/9 BPC 499 TOYOTA MOTOR EUROPE 24512212 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 07 Feb 2025 15:48 |
Last Modified: | 07 Feb 2025 15:48 |
Status: | Published |
Publisher: | Elsevier BV |
Refereed: | Yes |
Identification Number: | 10.1016/j.fuel.2022.126202 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:222998 |