Effect of particle size on ignition and oxidation of single aluminum: molecular dynamics study

Q3 Engineering
Mahros Darsin, B. Fachri, Haidzar Nurdiansyah
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引用次数: 0

Abstract

Alumina nanoparticle is one of the attractive nanoparticles synthesized by the plasma method. The oxidation step in this method is challenging to explain experimentally. This work was to perform a molecular dynamics simulation to determine the oxidation mechanism of aluminum nanoparticles with different sizes and oxidation levels in the oxide layer. This work was to perform a molecular dynamics simulation to determine the oxidation mechanism of aluminum nanoparticles with different sizes and oxidation levels in the oxide layer. The simulation method employed the ReaxFF potential. The material used is aluminum nanoparticles in three different sizes (8, 12, and 16 nm) with an oxide layer thickness of 0.5 nm. Aluminum nanoparticles were given a relaxation treatment of 300 K for 1 ps and then heated to a temperature of 3250 K with a heating rate of 5×1013 K/s and cooled to 300 K. The ensemble used is a canonical ensemble with the Nose/Hoover thermostat method. The result shows that the higher the temperature applied to the system, the more oxygen molecules adsorption occurs on the surface of the oxide layer and the diffusion of oxygen to the particle core. The higher temperature applied also causes gaps, or void spaces, between the core and the shell. The reaction barrier for diffusion of oxygen also decreased significantly due to void space, and the surface of the aluminum core dissociates to the surface (alumina shell). Particles with a smaller size have a shorter ignition delay time. In addition, the smaller the particle size, the more oxygen molecules' reacted with aluminum particles in the particle core
颗粒大小对单铝点火氧化的影响:分子动力学研究
氧化铝纳米粒子是等离子体法合成的具有吸引力的纳米粒子之一。这种方法中的氧化步骤很难用实验来解释。本工作是通过分子动力学模拟来确定不同尺寸和氧化层氧化水平的铝纳米颗粒的氧化机理。本工作是通过分子动力学模拟来确定不同尺寸和氧化层氧化水平的铝纳米颗粒的氧化机理。模拟方法采用ReaxFF电位。所使用的材料是三种不同尺寸(8、12和16纳米)的铝纳米颗粒,氧化层厚度为0.5纳米。铝纳米粒子经300 K弛豫处理1 ps后,以5×1013 K/s的升温速率加热至3250 K,冷却至300 K。所使用的集成是带有Nose/Hoover恒温器方法的标准集成。结果表明,系统温度越高,氧化层表面的氧分子吸附越多,氧向颗粒核扩散越多。较高的温度也会在核心和外壳之间产生空隙。由于存在空隙,氧扩散的反应势垒也显著降低,铝芯表面解离到表面(氧化铝壳)。颗粒尺寸越小,滞燃时间越短。此外,颗粒尺寸越小,颗粒核中与铝颗粒反应的氧分子越多
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
EUREKA: Physics and Engineering
EUREKA: Physics and Engineering Engineering-Engineering (all)
CiteScore
1.90
自引率
0.00%
发文量
78
审稿时长
12 weeks
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