ABSTRACT

In this study, the structure and thermal behaviour of lauric acid (LA) confined in carbon nanotube (CNT) were analysed by the molecular dynamics (MD) method with filling ratios from 10% to 60%. The results showed that LA molecules exhibited a concentric structure from outside to inside. Under the hydrogen bond action, the confined LA molecules moved as a whole cluster and travelled much faster than the bulk. The diffusion ability of confined molecules decreased with the increase of filling ratios under the crowded environment. The thermal conductivity of LA/CNT composites was 116–131 times higher than that of bulk LA.

中文翻译：

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高导热碳纳米管中月桂酸的分子动力学模拟

摘要

在这项研究中，通过分子动力学 (MD) 方法以 10% 到 60% 的填充率分析了限制在碳纳米管 (CNT) 中的月桂酸 (LA) 的结构和热行为。结果表明，LA分子从外到内呈现同心圆结构。在氢键作用下，受限的 LA 分子作为一个整体移动，并且比整体移动得快得多。在拥挤的环境下，受限分子的扩散能力随着填充率的增加而降低。LA/CNT 复合材料的热导率是块状 LA 的 116-131 倍。