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首页> 外文期刊>Macromolecular theory and simulations >A Molecular-Dynamics Study of Size and Chirality Effects on Glass-Transition Temperature and Ordering in Carbon Nanotube-Polymer Composites
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A Molecular-Dynamics Study of Size and Chirality Effects on Glass-Transition Temperature and Ordering in Carbon Nanotube-Polymer Composites

机译：碳纳米管-聚合物复合材料的尺寸和手性对玻璃化转变温度和有序性影响的分子动力学研究

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摘要

Molecular-dynamics simulations of single-walled carbon nanotubes (CNTs) embedded in a coarse-grained amorphous monodisperse polyethylene-like model system have been carried out. The roles of nanotube diameter and chirality on the physical and structural properties of the composite are thoroughly discussed for several CNTs with different diameter and chirality. It is shown that the glass-transition temperature of the polymer matrix increases with the diameter of the CNT while chirality effects are negligible. A denser and ordered layered region of polymer matrix is found in the vicinity of the nanotube surface. The density and ordering of this layer increases with the CNT diameter. All simulations indicate that chirality does not affect the atomic structure of the highly ordered layer surrounding the CNTs. Despite the simplicity of the polymer model, results of this study are qualitatively comparable with those obtained from experiments and numerical simulations that consider a chemically specific polymer matrix.
机译：已经进行了嵌入到粗粒状非晶单分散聚乙烯样模型系统中的单壁碳纳米管（CNT）的分子动力学模拟。对于几种具有不同直径和手性的碳纳米管，将详细讨论纳米管直径和手性对复合材料物理和结构性能的影响。结果表明，聚合物基质的玻璃化转变温度随CNT的直径而增加，而手性效应可忽略不计。在纳米管表面附近发现了聚合物基质的更致密且有序的分层区域。该层的密度和有序性随CNT直径的增加而增加。所有模拟表明，手性不会影响围绕CNT的高度有序层的原子结构。尽管聚合物模型简单，但本研究的结果与考虑化学特异性聚合物基质的实验和数值模拟在质量上可比。

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