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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.
J Mol Graph Model. 2020 Jul 07; 100:107667.JM

Abstract

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.

Authors+Show Affiliations

College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China.College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China; Key Laboratory of Dual Dielectric Power Technology, Hebei Hanguang Industry Co. Ltd., Handan City, Hebei Province, China. Electronic address: liupingan631@163.com.College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China.College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China.College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China.College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32653525

Citation

Sun, Ruochen, et al. "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 & Modelling, vol. 100, 2020, p. 107667.
Sun R, Liu P, Qi H, et al. Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours. J Mol Graph Model. 2020;100:107667.
Sun, R., Liu, P., Qi, H., Wang, W., Lv, F., & Liu, J. (2020). 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 & Modelling, 100, 107667. https://doi.org/10.1016/j.jmgm.2020.107667
Sun R, et al. Aluminium Nanoparticle Modelling Coupled With Molecular Dynamic Simulation Method to Compare the Effect of Annealing Rates On Diethyl Ether Coating and Oxidation Behaviours. J Mol Graph Model. 2020 Jul 7;100:107667. PubMed PMID: 32653525.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours. AU - Sun,Ruochen, AU - Liu,Pingan, AU - Qi,Hui, AU - Wang,Wenchao, AU - Lv,Fangwei, AU - Liu,Junpeng, Y1 - 2020/07/07/ PY - 2020/03/14/received PY - 2020/05/24/revised PY - 2020/06/08/accepted PY - 2020/7/13/pubmed PY - 2020/7/13/medline PY - 2020/7/13/entrez KW - Aluminium nanoparticle KW - Coating KW - Ether KW - Molecular dynamic simulation KW - Oxidation SP - 107667 EP - 107667 JF - Journal of molecular graphics & modelling JO - J. Mol. Graph. Model. VL - 100 N2 - 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. SN - 1873-4243 UR - https://www.unboundmedicine.com/medline/citation/32653525/Aluminium_nanoparticle_modelling_coupled_with_molecular_dynamic_simulation_method_to_compare_the_effect_of_annealing_rates_on_diethyl_ether_coating_and_oxidation_behaviours L2 - https://linkinghub.elsevier.com/retrieve/pii/S1093-3263(20)30456-3 DB - PRIME DP - Unbound Medicine ER -
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