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Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites

机译：聚合物-碳纳米管复合材料弹性模量的分子动力学模拟

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The elastic moduli of polymer-carbon nanotube composites are examined by molecular dynamics simulations of a single-walled carbon nanotube embedded in polyethylene. The overall system is modeled with a many-bond order potential due to Brenner. Alternatively, only the carbon nanotube is modeled with Brenner's potential and the polyethylene matrix is modeled by a united-atom potential. For these systems we perform molecular dynamics simulations to derive stress-strain curves. Here, we use the Parrinello-Rahman approach to apply external stress to a periodic system. To compare the elastic moduli of the composite with rule-of-mixtures predictions, we study three periodic systems, an infinite carbon nanotube, a finite carbon nanotube embedded in polyethylene and the polyethylene matrix itself. The results show an excellent agreement with the macroscopic rule-of-mixtures in the case of the very long nanotube and with an extended rule-of-mixtures in the case of the short nanotube.
机译：通过嵌入聚乙烯中的单壁碳纳米管的分子动力学模拟，检查了聚合物-碳纳米管复合材料的弹性模量。由于Brenner的影响，整个系统的建模具有很多潜在的订单潜力。可替代地，仅碳纳米管用布伦纳势来建模，而聚乙烯基体通过联合原子势来建模。对于这些系统，我们执行分子动力学模拟以得出应力-应变曲线。在这里，我们使用Parrinello-Rahman方法将外部应力施加到周期系统。为了将复合材料的弹性模量与混合规则预测进行比较，我们研究了三个周期系统：无限碳纳米管，嵌入聚乙烯的有限碳纳米管和聚乙烯基体本身。结果表明，在非常长的纳米管的情况下，与宏观的混合规则非常吻合；在短纳米管的情况下，与扩展的混合规则非常吻合。

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