IMECH-IR  > 流固耦合系统力学重点实验室
A molecular dynamics simulation on the oxidation of core-shell aluminum nanoparticles in oxygen and water environments
Chu QZ1; Liao LJ(廖丽涓)2; Shi BL1; Luo KH3; Wang NF1
Source Publication12th Asia-Pacific Conference on Combustion, ASPACC 2019
2019
Conference Name12th Asia-Pacific Conference on Combustion, ASPACC 2019
Conference DateJuly 1, 2019 - July 5, 2019
Conference PlaceFukuoka, Japan
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. © Asia-Pacific Conference on Combustion, ASPACC 2019.All right reserved.

KeywordAluminum nanoparticles Concentration distributions Heat and mass transfer process Heat transfer efficiency Molecular dynamics simulations Oxidation mechanisms Particle temperature Structure evolution
Funding OrganizationThis work was supported by the Equipment Advance Research Field Foundation (Grant No. 61407200201) and National Natural Science Foundation of China (No. 11672314 and 51676016).
Indexed ByEI
Language英语
Document Type会议论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/80467
Collection流固耦合系统力学重点实验室
Affiliation1.School of Aerospace Engineering, Beijing Institute of Technology, No.5 Zhong Guan Cun South Street, Beijing; 100081, China;
2.Key Laboratory for Mechanics in Fluid Solid Coupling Systems, Institute of Mechanics, Chinese Academy of Sciences, No. 15 Bei Sihuan West Road, Beijing; 100190, China;
3.Department of Mechanical Engineering, University College London, Torrington Place, London; WC1E 7JE, United Kingdom
Recommended Citation
GB/T 7714
Chu QZ,Liao LJ,Shi BL,et al. A molecular dynamics simulation on the oxidation of core-shell aluminum nanoparticles in oxygen and water environments[C]12th Asia-Pacific Conference on Combustion, ASPACC 2019,2019.
Files in This Item: Download All
File Name/Size DocType Version Access License
CP2019043.pdf(850KB)会议论文 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chu QZ]'s Articles
[Liao LJ(廖丽涓)]'s Articles
[Shi BL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chu QZ]'s Articles
[Liao LJ(廖丽涓)]'s Articles
[Shi BL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chu QZ]'s Articles
[Liao LJ(廖丽涓)]'s Articles
[Shi BL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: CP2019043.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.