ABSTRACT Carbon Nanotubes (CNTs) are potential additives to polymeric materials as they can enhance the mechanical, structural, and electronic properties of the resulting polymeric composite. However, the improvement of different properties is not always guaranteed and the results usually depend on the specific polymer used, along with the quality and quantity of CNTs used in the polymer composite. In this work, a reactive force field (ReaxFF) is applied to perform molecular dynamics (MD) simulation to determine the change in mechanical properties of single-walled carbon nanotube (SWCNT)-reinforced Polyoxymethylene (POM) composite. We have varied the diameter of CNTs from 0.542 to 1.08 nm keeping the temperature constant at room temperature (300 K) and observed a significant change in the resulting mechanical property. Volume fraction of CNT and temperature are also varied and the results are presented through a stress–strain plot. After that, our Molecular Dynamics (MD) simulation result of CNT is compared with existing literature for code validation. Dependence of mechanical property on the interaction energy, fracture mechanism, and reasons behind it are discussed elaborately. It is clear from the results that the use of SWCNT in the polymer matrix of POM significantly improves the mechanical property of SWCNT-reinforced POM composite.

中文翻译：

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具有反应力场的CNT-聚甲醛复合材料力学性能的分子动力学模拟

摘要 碳纳米管 (CNT) 是聚合物材料的潜在添加剂，因为它们可以增强所得聚合物复合材料的机械、结构和电子性能。然而，不同性能的改进并不总是得到保证，结果通常取决于所使用的特定聚合物，以及聚合物复合材料中使用的碳纳米管的质量和数量。在这项工作中，应用反应力场 (ReaxFF) 进行分子动力学 (MD) 模拟，以确定单壁碳纳米管 (SWCNT) 增强的聚甲醛 (POM) 复合材料的机械性能变化。我们将碳纳米管的直径从 0.542 纳米改变到 1.08 纳米，在室温 (300 K) 下保持温度恒定，并观察到所得机械性能的显着变化。CNT 的体积分数和温度也发生变化，结果通过应力-应变图呈现。之后，我们将 CNT 的分子动力学 (MD) 模拟结果与现有文献进行比较以进行代码验证。详细讨论了机械性能对相互作用能的依赖性、断裂机制及其背后的原因。结果表明，在POM聚合物基体中使用SWCNT显着提高了SWCNT增强POM复合材料的力学性能。并详细讨论了其背后的原因。结果表明，在POM聚合物基体中使用SWCNT显着提高了SWCNT增强POM复合材料的力学性能。并详细讨论了其背后的原因。结果表明，在POM聚合物基体中使用SWCNT显着提高了SWCNT增强POM复合材料的力学性能。