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Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation
Chu Q; Shi B; Liao LJ(廖丽涓); Luo KH; Wang N; Huang CG(黄晨光)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2018-12-05
Volume122Issue:51Pages:29620–29627
ISSN1932-7447
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.

Indexed BySCI ; EI
Language英语
WOS IDWOS:000454751000057
Classification二类
Ranking1
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/78251
Collection流固耦合系统力学重点实验室
Recommended Citation
GB/T 7714
Chu Q,Shi B,Liao LJ,et al. Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(51):29620–29627.
APA Chu Q,Shi B,Liao LJ,Luo KH,Wang N,&Huang CG.(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),29620–29627.
MLA Chu Q,et al."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(2018):29620–29627.
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