The modification of aluminum nanoparticles (Al NPs) by polyvinylidene fluoride (PVDF) can significantly enhance their reaction characteristics and reduce combustion agglomeration. However, the impact and underlying mechanisms of changes in interfacial binding methods between them on the reaction process remain unclear. In this study, the oxidation and combustion processes, as well as the agglomeration behavior of Al NPs under three different interfacial binding methods (mixing, with oxygenation layer coating, and without oxygenation layer coating) between Al NPs and PVDF were investigated by utilizing ReaxFF molecular dynamics simulations, density functional theory calculations, and ignition experiments. The results indicate that changes in the interfacial binding method significantly affect the oxidation behavior of Al NPs, and PVDF molecules exhibit different decomposition pathways on the surfaces of Al and AlO. During the combustion stage, different interfacial binding methods determine distinct reaction modes between Al NPs and PVDF. Based on these findings, a reaction mechanism for Al NPs and PVDF is proposed. This study addresses the gap in the field of the impact of interfacial binding methods on the reaction processes between Al NPs and PVDF, laying a theoretical foundation for future research and providing guidance for the practical application of Al-based modified fuels.

中文翻译：

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不同界面结合方式PVDF改性纳米铝抑制团聚促进燃烧的机理研究


聚偏二氟乙烯（PVDF）对纳米铝颗粒（Al NPs）的改性可以显着增强其反应特性并减少燃烧团聚。然而，它们之间界面结合方式的变化对反应过程的影响和潜在机制仍不清楚。本研究利用ReaxFF分子筛研究了Al NPs与PVDF在三种不同界面结合方式（混合、有氧化层包覆和无氧化层包覆）下的氧化和燃烧过程以及Al NPs的团聚行为。动力学模拟、密度泛函理论计算和点火实验。结果表明，界面结合方式的变化显着影响Al NPs的氧化行为，并且PVDF分子在Al和Al2O3表面表现出不同的分解途径。在燃烧阶段，不同的界面结合方法决定了Al NPs和PVDF之间不同的反应模式。基于这些发现，提出了 Al NPs 和 PVDF 的反应机理。该研究填补了界面结合方法对Al NPs和PVDF反应过程影响领域的空白，为未来研究奠定了理论基础，并为铝基改性燃料的实际应用提供了指导。