Aluminum nanoparticles (ANPs) are considered energetic, economical, and eco-friendly additives. In this investigation, advanced ReaxFF molecular dynamics (MD) simulation has been used to discover the mechanism of coating ether and ethanol molecules on ANPs. Those MD results generally reveal the dynamics process of ethanol and ether adsorption. It is found that the adsorption of ethanol and ether molecules is not a physical adsorption process only. Newly generated aluminum-oxygen bonds are formed between oxygen atoms and aluminum atoms. Those oxygen atoms come from both ethanol and ether molecules. Moreover, ethanol and ether molecules generate ethyl and new ethanol molecules during the adsorption process. The radial distribution function curves and adsorption curves are used to describe the adsorption process. The results show that the adsorption amount of ethanol molecule is significantly higher than that of the ether molecule. It is observed that the outermost aluminum atoms form an organic-provided alumina layer, the inside of ANPs is active aluminum atoms, and the outside is the organic coating layer. Heating could eliminate the hydrogen-bonding between solution molecules. High pressure and high temperature destroy the external structure of aluminum particles, which makes atoms migrate to the interior of aluminum particles. Finally, the oxidation resistance test shows that at 300 K, the organic coating layer can maintain good stability and oxidation resistance.

铝纳米颗粒（ANP）被认为是高能，经济和环保的添加剂。在这项研究中，先进的ReaxFF分子动力学（MD）模拟已用于发现在ANP上包覆醚和乙醇分子的机理。那些MD结果通常揭示了乙醇和乙醚吸附的动力学过程。发现乙醇和醚分子的吸附不仅是物理吸附过程。在氧原子和铝原子之间形成新产生的铝-氧键。这些氧原子来自乙醇和醚分子。此外，乙醇和醚分子在吸附过程中会生成乙基和新的乙醇分子。径向分布函数曲线和吸附曲线用于描述吸附过程。结果表明，乙醇分子的吸附量明显高于醚分子。观察到最外面的铝原子形成有机提供的氧化铝层，ANP的内部是活性铝原子，而外部是有机涂层。加热可以消除溶液分子之间的氢键。高压和高温破坏了铝颗粒的外部结构，使原子迁移到铝颗粒的内部。最后，抗氧化性测试表明，在300 K下，有机涂层可以保持良好的稳定性和抗氧化性。ANP的内部是活性铝原子，外部是有机涂层。加热可以消除溶液分子之间的氢键。高压和高温破坏了铝颗粒的外部结构，使原子迁移到铝颗粒的内部。最后，抗氧化性测试表明，在300 K下，有机涂层可以保持良好的稳定性和抗氧化性。ANP的内部是活性铝原子，外部是有机涂层。加热可以消除溶液分子之间的氢键。高压和高温破坏了铝颗粒的外部结构，使原子迁移到铝颗粒的内部。最后，抗氧化性测试表明，在300 K下，有机涂层可以保持良好的稳定性和抗氧化性。