高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (5): 960.

• 研究论文 • 上一篇    下一篇

表面上锚定聚乙烯链聚集的分子动力学模拟

韩铭, 李霆, 杨小震   

  1. 中国科学院长春应用化学研究所, 高分子物理和化学国家重点实验室 长春130022
  • 收稿日期:2004-05-20 出版日期:2005-05-10 发布日期:2005-05-10
  • 通讯作者: 杨小震(1947年生),男,研究员,博士生导师,从事高分子的计算机模拟研究.E-mail:yangx@iccas.ac.cn E-mail:yangx@iccas.ac.cn
  • 基金资助:

    国家自然科学基金(批准号:20274057);国家“八六三”计划(批准号:G1999064807)资助.

Aggregation of Anchored Polymer Chain on Surface by Molecular Dynamics Simulation

HAN Ming, LI Ting, YANG Xiao-Zhen   

  1. State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2004-05-20 Online:2005-05-10 Published:2005-05-10

摘要: 利用分子动力学模拟方法研究了锚定于二维无限大表面上的聚乙烯分子链的聚集和有序化过程.聚乙烯链与表面的相互作用采用一个以平面法向距离为函数的势能表达式S(z).以均方回转半径垂直于表面的分量s2⊥作为指标,考察了模拟过程中表面势能函数的强度效应和模拟体系的温度效应.研究了锚定聚乙烯在表面上聚集的有序化过程,考察了锚定聚乙烯链的聚集成核的动力学过程,聚集体的形貌及分子量依赖性.发现锚定聚乙烯在300K时只在锚定点附近形成一个局部有序结构,然后以此为核进行生长.在模拟得到的有序程度不同的聚集体结构中,锚定点都位于聚集体链轴的端面.

关键词: 分子动力学模拟, 聚乙烯, 锚定高分子链

Abstract: The aggregation and ordering process of the anchored polyethylene on the infinite surface was stndied by molecular dynamics(MD) simulation. The surface potential function S(z) simulated here is relative to the distance z between the atom and the surface. Effect of the temperature and strength of the surface potential were characterized by the normal component of the mean square of the radius of gyration s2<sub>⊥. We studied the ordering process and nucleation of the anchored chain on the surface, the morphology of the globules and the process dependence on the molecular mass, in details. We found that the nucleation took place near the anchored point at 300 K. The anchored point lies in the side of the end-stems of the aggregation with various orientation degrees.

Key words: Molecular dynamics simulation, Polyethylene, Anchored polymer chain

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