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MOLECULAR DYNAMICS SIMULATION OF POLYMER/CARBON NANOTUBE COMPOSITES

机译:聚合物/碳纳米管复合材料的分子动力学模拟

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Molecular dynamics simulations of polymer/carbon nanotube (CNT) composites, composed of a single-wall (10,10) CNT in two different amorphous polymer matrices: poly(methyl methacrylate) and poly{(m-phenylene-vinylene)-co-[(2,5-diocioxy-p-phenylene) vinylene]} were performed with different volume fractions. 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. 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 results from the rule of mixtures. In order to verify the present study, the results obtained were compared with those given by Elliott and Han (2007) who have used Cerius software for predicting the mechanical properties.
机译:聚合物/碳纳米管(CNT)复合材料的分子动力学模拟,该复合物由单壁(10,10)CNT在两种不同的无定形聚合物基质中组成:聚甲基丙烯酸甲酯和聚{(间亚苯基-亚乙烯基)-co- [(2,5-二乙氧基-对亚苯基)亚乙烯基]}以不同的体积分数进行。仿真结果支持以下想法:可以使用CNT机械增强适当的聚合物基质,尤其是在纳米管的纵向上。模拟结果与复合系统混合物宏观规则的比较表明,对于强界面相互作用,结果可能与混合物规则有较大偏差。为了验证本研究,将获得的结果与Elliott和Han(2007)给出的结果进行了比较,后者使用Cerius软件预测了机械性能。

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