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Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites

机译：聚合物/碳纳米管复合材料弹性特性的分子动力学模拟

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Carbon nanotubes (CNTs) are promising additives to polymeric materials due to the potential for their enhancement of the structural mechanical and electronic properties of the resulting composite. However, improvements in properties are by no means guaranteed, and the results are often sensitive to the particular polymer chosen, in addition to the quantity and quality of CNTs used in the composite. In this paper, we present classical molecular dynamics (MD) simulations of model polymer/CNT composites constructed by embedding a single wall (10,10) CNT into two different amorphous polymer matrices: poly(methyl methacrylate) (PMMA) and poly {(m-phenylene-vinylene)-co-[(2,5-dioctoxy-p-phenylene) vinylene]} (PmPV), respectively, with different volume fractions. A constant-strain energy minimization method was then applied to calculate the axial and transverse elastic moduli of the composite system. The simulation results support the idea that it is possible to use CNTs to mechanically reinforce an appropriate polymer matrix, especially in the longitudinal direction of the nanotube. In addition, the results show that detailed interfacial ordering effects cannot be ignored when interactions between the nanotube and polymer matrix are strong. The comparison of the simulation results with the macroscopic rule-of-mixtures for composite systems showed that for strong interfacial interactions, there can be large deviations of the results from the rule-of-mixtures. (c) 2006 Elsevier B.V. All rights reserved.
机译：碳纳米管（CNTs）是潜在的聚合物材料添加剂，因为它们可以增强所得复合材料的结构机械和电子性能。但是，绝不能保证性能的改善，并且结果通常对复合物中使用的CNT的数量和质量也对所选的特定聚合物敏感。在本文中，我们介绍了通过将单壁（10,10）CNT嵌入两种不同的非晶态聚合物基体：聚甲基丙烯酸甲酯（PMMA）和聚{{间苯撑-亚乙烯基）-共-[（2,5-二辛氧基-对苯撑）亚乙烯基]}（PmPV），具有不同的体积分数。然后应用恒应变能量最小化方法来计算复合系统的轴向和横向弹性模量。模拟结果支持这样的想法，即可以使用CNT机械增强适当的聚合物基体，特别是在纳米管的纵向方向上。此外，结果表明，当纳米管和聚合物基体之间的相互作用较强时，详细的界面有序作用不可忽视。模拟结果与复合系统宏观混合规则的比较表明，对于强界面相互作用，混合规则的结果可能会有较大偏差。 （c）2006 Elsevier B.V.保留所有权利。

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