In this work, it was proposed to employ the particle dispersion velocity (ν_D), pressure, heat release rate, delay time, and the numbers of Al-clusters and Al–O bonds derived from reactive molecular dynamics simulations to atomically identify the microexplosion of Al nanoparticles (ANPs), which is feasible to reduce agglomeration and promote the combustion efficiency in applications. The microexplosion is significantly different from common oxidation in terms of the evolution of morphology, reactivity, and energy, since it can be strengthened with an increase in O₂ content and temperature and a decrease in particle size. That is, the microexplosion causes the more rapid increase in ν_D, pressure, heat release, and the number of Al-clusters and Al–O bonds, and the decrease in delay time compared to common oxidation. Meanwhile, the methods for assessing the intensity of the microexplosion and the promotion effect of the microexplosion on ANP oxidation were successfully established in this work. Importantly, the promotion efficiency was ascertained using the heat release rate (0.05 ​kJ·g⁻¹·ps⁻¹) and the ratio of the number of Al–O bonds to the number of Al atoms at the early stage of oxidation (0–50 ps). This work is expected to present a comprehensive perspective of the oxidation of ANPs in O₂ under different O₂ content, temperatures, and particle sizes, which may be instructive for other violent oxidation of various metal-based fuel nanoparticles.

在这项工作中，有人提出使用粒子分散液速度（ν _d），压力，热释放速率，延迟时间，和Al-簇和Al-O键的衍生自编号反应性分子动力学模拟原子地识别微爆Al纳米颗粒（ANPs）的应用，可减少结块并提高应用中的燃烧效率。微爆炸在形态，反应性和能量的演变方面与普通氧化显着不同，因为可以通过增加O ₂含量和温度以及减小粒径来增强这种微爆炸。也就是说，微爆引起更多的迅速增加ν _d，压力，热量释放以及Al-团簇和Al-O键的数量，以及与普通氧化相比延迟时间的减少。同时，成功建立了微爆炸强度的评估方法和微爆炸对ANP氧化的促进作用。重要的是，使用热释放速率（0.05 kJ·g ^-1 ·ps ^-1）和氧化初期的Al–O键数与Al原子数之比来确定促进效率（0 –50 ps）。这项工作预计目前的ANPs的氧化的综合透视为O ₂不同o在₂ 含量，温度和粒径，可能对各种金属基燃料纳米粒子的其他剧烈氧化具有指导意义。