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Reactive Molecular Dynamics of Fuel Oxidation and Catalytic Reactions

Feng, Muye; (2019) Reactive Molecular Dynamics of Fuel Oxidation and Catalytic Reactions. Doctoral thesis (Ph.D), UCL (University College London). Green open access

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Abstract

The present research employs the ReaxFF (a force field for reactive systems) molecular dynamics simulation method to investigate the detailed microscopic modelling for complex chemistry of fuel oxidation and catalytic reactions on graphenebased nanomaterials at the atomic level. Specifically, in total, four different systems are studied in detail. Firstly, the fundamental reaction mechanisms of hydrous ethanol oxidation in comparison with the ethanol oxidation under fuel-air condition is investigated. The results indicate that it is the addition of water that promotes the OH production due to the chemical effect of H2O leading to the enhancement of ethanol oxidation and reduction of CO production. Secondly, the fundamental study on mechanisms of thermal decomposition and oxidation of aluminium hydride is conducted. It is found that the thermal decomposition and oxidation of aluminium hydride proceed in three distinctive stages ((1) Pre-diffusion; (2) Core-shell integration; (3) Post-diffusion, and (I) Oxygen adsorption; (II) Fast dehydrogenation; (III) Al oxidation), respectively. Thirdly, the catalytic mechanisms and kinetics of methane oxidation assisted by Platinum/graphene-based catalysts are studied. Platinumdecorated functionalized graphene sheet is reported to be the most effective catalyst among all the involved nanoparticle candidates and it improves the catalytic activity by dramatically lowering the activation energy by approximately 73% compared with pure methane oxidation. Fourthly, the initiation mechanisms of JP-10 pyrolysis and oxidation with functionalized graphene sheets in comparison with normal JP-10 reactions are revealed. The results suggest that both pyrolysis and oxidation of JP-10 are advanced and enhanced in the presence of functionalized graphene sheets. Additionally, the functional groups also participate in various intermediate reactions to further enhance the pyrolysis and oxidation of JP-10. In summary, the new findings from the present research could contribute to the design and improvement of the future high-performance energy and propulsion systems, especially for the promising graphene-containing fuel/propellant formulations.

Type: Thesis (Doctoral)
Qualification: Ph.D
Title: Reactive Molecular Dynamics of Fuel Oxidation and Catalytic Reactions
Event: UCL (University College London)
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Copyright © The Author 2019. Original content in this thesis is licensed under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10084077
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