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  

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

作　　者：余翔[1] 韩铭 杨小震[1] 

机构地区：[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

出　　处：《高等学校化学学报》2011年第1期180-184,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20874107)资助

摘　　要：将电荷平衡(QEq)方法应用于线型聚乙烯链(PE)的电荷分布计算,发现非极性高分子PE链上电荷分布具有不均匀性,且端基带有较多的负电荷,分子动力学(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.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.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.The single PE chain was found to be able to reorient in the high electric field by the molecular dynamics（MD） simulation.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 could be reoriented.The original reason for this reorientation phenomenon was the asymmetry of the charge distribution along the chains.

关 键 词：电荷平衡法 聚乙烯 电场 取向 

分 类 号：O631.23[理学—高分子化学]