UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation

Chu, Q; Shi, B; Liao, L; Luo, KH; Wang, N; Huang, C; (2018) Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation. Journal of Physical Chemistry C , 122 (51) pp. 29620-29627. 10.1021/acs.jpcc.8b09858.

[img] Text
Luo 2018 JPCC Al combustion Accepted.pdf - ["content_typename_Accepted version" not defined]
Access restricted to UCL open access staff until 6 December 2019.

Download (1MB)

Abstract

This study employed the reactive force field molecular dynamics to capture atomic-level heat and mass transfer and reaction processes of an aluminum nanoparticle (ANP) oxidizing in a high temperature and pressure oxygen atmosphere, revealing detailed mechanisms for oxidation of ANPs. Temporal variations of temperature, density, mean square displacement, atom consumption rate, and heat release rate of ANPs have been systematically examined. In addition, the effects of environment on ANP oxidation were also evaluated. The results show that ANPs undergo four stages of preheating, melting, fast Al core, and moderate shell oxidations during the whole oxidation process. The Al core starts to melt from a core–shell interface with outward diffusion of core Al atoms into the shell. Intense reaction occurs between shell O and core Al atoms around the interface at the end of melting, leading to fast Al core oxidation. After complete oxidation of the Al core, the oxide shell continues to react with ambient O atoms. Both the initial environmental temperature and the equivalent pressure significantly influence the preheating. Conversely, the melting stage seems almost independent of any of them. However, fast Al core oxidation presents more sensitivity to the ambient equivalent pressure.

Type: Article
Title: Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation
DOI: 10.1021/acs.jpcc.8b09858
Publisher version: https://doi.org/10.1021/acs.jpcc.8b09858
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: Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Chemistry, Science & Technology - Other Topics, Materials Science, REACTIVE FORCE-FIELD, ALUMINUM, REAXFF, NANO, COMBUSTION, SIZE
UCL classification: 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 Mechanical Engineering
URI: http://discovery.ucl.ac.uk/id/eprint/10068832
Downloads since deposit
0Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item