高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (1): 180.

• 研究论文 • 上一篇    下一篇

分子动力学模拟研究线型聚乙烯链在强电场中的取向行为

余翔1,韩铭2,杨小震1   

  1. 1. 北京分子科学国家实验室, 高分子物理与化学国家重点实验室, 中国科学院化学研究所, 北京 100190;
    2. 密歇根理工大学物理系, 霍顿 49931
  • 收稿日期:2010-03-12 修回日期:2010-07-08 出版日期:2011-01-10 发布日期:2010-12-11
  • 通讯作者: 杨小震 E-mail:yangx@iccas.ac.cn
  • 基金资助:

    国家自然科学基金(批准号: 20874107)资助.

Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field

YU Xiang1, HAN Ming2, YANG Xiao-Zhen1*   

  1. 1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
    2. Department of Physics, Michigan Technological University, Houghton 49931, USA
  • Received:2010-03-12 Revised:2010-07-08 Online:2011-01-10 Published:2010-12-11
  • Contact: YANG Xiao-Zhen E-mail:yangx@iccas.ac.cn
  • Supported by:

    国家自然科学基金(批准号: 20874107)资助.

PDF (PC)

被引次数

27

摘要： 本文将电荷平衡法(Charge Equilibration, QEq)方法应用于线型聚乙烯链(PE)的电荷分布计算，发现了非极性高分子PE链上电荷分布具有不均匀性，且端基带有较多的负电荷，随后通过MD模拟发现PE单链可在强电场中发生取向.通过QEq方法对达到临界缠结分子量的PE多链体系进行电荷分配，并模拟其在真空和本体条件下的取向行为，发现PE多链体系在强电场中也可发生取向.最后通过分析得出PE在强电场中发生取向的可能原因是分子链上电荷分布的不均匀性.

关键词: 电荷平衡法, QEq, 聚乙烯, 电场, 取向

Abstract: The charge equilibration (QEq) method was adopted to calculate the charge distribution along the linear polyethylene (PE) chains. It was found that the CH3 and CH2 groups in the non-polar PE chain have non-zero charges. Then the single PE chain was found to be able to reorient in the high electric field by the MD simulation. At last, the QEq method was applied in calculating the charge distribution in the multi-chain PE systems both in vacuum and in bulk condition, and the MD simulation revealed that the PE systems in both conditions can be reoriented. The original reason for this reorientation phenomenon was the asymmetry of the charge distribution along the chains.

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