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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers >Molecular Dynamics Simulation of Magnetic Field Induced Orientation of Nanotube-Polymer Composite
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Molecular Dynamics Simulation of Magnetic Field Induced Orientation of Nanotube-Polymer Composite

机译：纳米管-聚合物复合材料磁场诱导取向的分子动力学模拟

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摘要

Molecular dynamics simulations are carried out to study the reorientation of single wall carbon nanotubes in a polyethylene matrix under the influence of a 25 T magnetic field. The simulations are based on a variant of velocity Verlet algorithm, which relaxes the Larmor time-step restriction while preserving second-order accuracy. Simulations reveal that the unfolding and reorganization of the polyethylene (PE) chain facilitates the reorientation of the single wall carbon nanotubes closer to the direction of the applied magnetic field. Also, they bring out the difference between the behavior of the carbon nanotubes of zigzag chirality and that of armchair chirality.
机译：进行分子动力学模拟以研究在25 T磁场影响下聚乙烯基体中单壁碳纳米管的重新取向。仿真基于速度Verlet算法的一种变体，该算法放松了Larmor时步限制，同时保留了二阶精度。模拟表明，聚乙烯（PE）链的展开和重组促进了单壁碳纳米管的重新定向，使其更接近施加磁场的方向。而且，它们揭示了曲折手性的碳纳米管的行为与扶手椅手性的碳纳米管的行为之间的差异。

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