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A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel

Feng, M; Li, H; Luo, KH; (2020) A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel. Proceedings of the Combustion Institute 10.1016/j.proci.2020.09.023. Green open access

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Abstract

The Combustion Institute Aluminum hydride (AlH3) is a promising replacement for aluminum in hybrid and solid propellants, where hydroxyl-terminated polybutadiene (HTPB) is normally used as a binder. In this study, a reactive molecular dynamics simulation method is employed to investigate the fundamental oxidation mechanisms of AlH3/HTPB solid fuel using a core-shell nanoparticle configuration. The overall oxidation is found to proceed in three distinctive stages: (I) preheating, (II) acceleration and (III) oxidation. Furthermore, oxidation mechanisms of AlH3 and HTPB are separately studied to understand their different roles during the overall oxidation process. With respect to the oxidation of the AlH3 nanoparticle, the reaction is delayed compared with the oxidation of pure AlH3, due to the initial coverage of the nanoparticle surface by HTPB molecules. Additionally, decomposition of HTPB/HTPB intermediates is observed to occur on the nanoparticle surface and some of the decomposed products are integrated with the nanoparticle. In the meantime, the AlH3 nanoparticle facilitates the HTPB initiation by dehydroxylation or dehydrogenation. Moreover, the primary decomposition pathway of HTPB/HTPB intermediates is the continuous scission of carbon chain to form a large amount of C4 species, which are finally oxidized at a later stage of the reaction producing CO, CO2 and H2O. The new atomistic insights obtained from the present research could potentially benefit the design of AlH3/HTPB-based solid propellants.

Type: Article
Title: A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.proci.2020.09.023
Publisher version: http://dx.doi.org/10.1016/j.proci.2020.09.023
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: AlH3/HTPB solid fuel, Oxidation, Molecular dynamics, Reactive force field
UCL classification: UCL
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
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10115991
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