Abstract The effects of Stone–Thrower–Wales defective carbon nanotubes on the glass transition temperature of polymer composites were investigated by molecular dynamics simulations. The simulation results indicated that the glass transition temperature of the polymer composites can be efficiently increased by the introduction of Stone–Thrower–Wales defects on the surface of the carbon nanotubes. It was also found that the glass transition temperature of the polymer composites increased with an increase in the number of defects. To understand the inherent mechanism of these effects, the interfacial interaction energy, radial distribution function, and density distributions in the reinforcing region between the defective carbon nanotubes and the polymer matrix were investigated.

中文翻译：

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使用分子动力学模拟研究投石器-威尔士缺陷碳纳米管对聚合物复合材料玻璃化转变温度的影响

摘要 通过分子动力学模拟研究了 Stone-Thrower-Wales 缺陷碳纳米管对聚合物复合材料玻璃化转变温度的影响。模拟结果表明，通过在碳纳米管表面引入 Stone-Thrower-Wales 缺陷，可以有效提高聚合物复合材料的玻璃化转变温度。还发现聚合物复合材料的玻璃化转变温度随着缺陷数量的增加而增加。为了理解这些效应的内在机制，研究了有缺陷的碳纳米管和聚合物基体之间增强区域的界面相互作用能、径向分布函数和密度分布。