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A molecular dynamics simulation on the oxidation of core-shell aluminum nanoparticles in oxygen and water environments

Chu, Q; Liao, L; Shi, B; Luo, KH; Wang, N; (2019) A molecular dynamics simulation on the oxidation of core-shell aluminum nanoparticles in oxygen and water environments. In: Proceedings of the 12th Asia-Pacific Conference on Combustion (ASPACC 2019). Asia-Pacific Conference on Combustion (ASPACC): Fukuoka, Japan. Green open access

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Abstract

The oxidation mechanisms of core-shell aluminum nanoparticles (ANPs) in high-temperature steam and oxygen are investigated by ReaxFF molecular dynamics (MD) simulation. The details concerning reaction heat release, heat transfer, atomic diffusion process, and ANP structure evolution are studied by examining the temporal variations of temperature, energy, atoms concentration distributions and particle structure, respectively. The atomic-level heat and mass transfer processes reveal that for both ANP/H2O and ANP/O2 systems, at the initial stage of oxidation, the heat transfer between ANP and environmental oxidizer is dominant. Thereafter, the reaction plays an increasingly significant role. The heat transfer efficiency of ANP/H2O is higher than that of ANP/O2, while the reaction exotherm of ANP/H2O is lower than ANP/O2. The final particle temperature for ANP/O2 system is much higher than that of ANP/H2O. The diameter of the former is also larger. During the oxidation of ANP, the core Al atoms diffuse outward into the oxide shell, which pushes the shell Al atoms outward and results in the expansion of ANP. The shell O atoms diffuse inward and left a vacant lattice site, through which the ambient H and O atoms diffuse into the oxide shell.

Type: Proceedings paper
Title: A molecular dynamics simulation on the oxidation of core-shell aluminum nanoparticles in oxygen and water environments
Event: 12th Asia-Pacific Conference on Combustion (ASPACC 2019)
Open access status: An open access version is available from UCL Discovery
Publisher version: http://www.combustionsociety.jp/aspacc19/
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.
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 Mechanical Engineering
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10085637
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