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Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-07-07 , DOI: 10.1016/j.jmgm.2020.107667
Ruochen Sun 1 , Pingan Liu 2 , Hui Qi 1 , Wenchao Wang 1 , Fangwei Lv 1 , Junpeng Liu 1
Affiliation  

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.



中文翻译:

铝纳米颗粒建模与分子动力学模拟方法相结合,以比较退火速率对乙醚涂层和氧化行为的影响。

通过分子动力学(MD)模拟,研究了退火速率对铝(Al)纳米颗粒(ANP)涂层和氧化性能的影响。在熔化的ANP上使用四个级别的冷却速率以获得具有不同微观结构的退火ANP模型。然后将这些纳米颗粒放入纯乙醚或氧气环境中,分别进行涂层和氧化模拟。结果表明,对于ANP模型,存在一个相对最佳的退火条件,以尽可能地恢复其自身的初始微观结构。在此条件下,退火后的ANP模型的醚涂层行为优于其他模型。相反,所有不同模型的氧化几乎相同。所以,退火速率的因素对氧化效果影响很小。随着氧化层的生长,ANP的核心仍保持其退火的微观结构。

更新日期:2020-07-07
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