Abstract In this study, the influence of interphase characteristics on thermal conductivity of carbon nanotube (CNT)-reinforced polymer composites was investigated using a thermal resistance theory-based analytical model. Pristine, nitrogen doped, and carboxyl functionalized CNTs were used to verify the effect of surface modifications. Interfacial thermal conductivities of nanocomposites containing three different CNTs were calculated from non-equilibrium molecular dynamics (NEMD) simulations, to analyze the influence of functionalization on the interphase characteristics. Equilibrium molecular dynamics (EMD) simulations of three different CNTs and epoxy matrix were performed to estimate their effective thermal conductivities. The thermal conductivities of the nanocomposites were predicted by applying the results obtained from the MD simulations in the analytical model. The results predicted by the analytical model show that while thermal conduction in the longitudinal direction of the nanocomposites depends on thermal conductive performance of the CNTs, transverse thermal conductivity could be significantly influenced by the interphase characteristics.

中文翻译：

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使用分析模型分析界面特性对表面改性碳纳米管增强复合材料热传导的影响

摘要 在这项研究中，使用基于热阻理论的分析模型研究了界面特性对碳纳米管 (CNT) 增强聚合物复合材料的热导率的影响。使用原始的、氮掺杂的和羧基功能化的 CNT 来验证表面改性的效果。通过非平衡分子动力学 (NEMD) 模拟计算含有三种不同 CNT 的纳米复合材料的界面热导率，以分析功能化对界面特性的影响。对三种不同的碳纳米管和环氧树脂基体进行了平衡分子动力学 (EMD) 模拟，以估计它们的有效热导率。通过在分析模型中应用从 MD 模拟获得的结果来预测纳米复合材料的热导率。分析模型预测的结果表明，虽然纳米复合材料纵向的热传导取决于碳纳米管的导热性能，但横向热导率可能受界面特性的显着影响。