Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours

被引:5
作者
Sun, Ruochen [1 ]
Liu, Pingan [1 ,2 ]
Qi, Hui [1 ]
Wang, Wenchao [1 ]
Lv, Fangwei [1 ]
Liu, Junpeng [1 ]
机构
[1] Harbin Engn Univ, Coll Aerosp & Civil Engn, Harbin, Heilongjiang, Peoples R China
[2] Hebei Hanguang Ind Co Ltd, Key Lab Dual Dielect Power Technol, Handan City, Hebei, Peoples R China
关键词
Molecular dynamic simulation; Coating; Oxidation; Ether; Aluminium nanoparticle; MECHANICAL-PROPERTIES; MICROSTRUCTURE; COMBUSTION; PARTICLES; IGNITION;
D O I
10.1016/j.jmgm.2020.107667
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
This study was conducted to examine the influence of annealing rates on coating and oxidation performances of Aluminium (Al) nanoparticle (ANP) by molecular dynamic (MD) simulations. Four levels of cooling rates were utilized on melted ANP to obtain annealed ANP models with different microstructures. Then those nanoparticles were placed into pure diethyl ether or oxygen gas environments to perform coating and oxidation simulations respectively. It was revealed that there was a relatively optimal annealing condition for ANP models to recover the initial microstructure of themselves as much as possible. The ether coating behaviour of annealed ANP model under this condition was better than other models. In contrast, the oxidation of all different models was almost the same. So, the factor of the annealing rate had little effect on the oxidation results. Along with the growth of the oxide layer, the core of ANP still kept its annealed microstructure. (C) 2020 Elsevier Inc. All rights reserved.
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页数:9
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