高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

聚苯乙烯在石墨表面吸附的分子动力学模拟

赵莉; 杨华; 李卓; 李泽生; 孙家锺   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2005-08-30 修回日期:1900-01-01 出版日期:2006-07-10 发布日期:2006-07-10
  • 通讯作者: 李泽生

Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface

ZHAO Li; YANG Hua; LI Zhuo; LI Ze-Sheng*; SUN Chia-Chung   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and
    Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2005-08-30 Revised:1900-01-01 Online:2006-07-10 Published:2006-07-10
  • Contact: LI Ze-Sheng

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被引次数

12

摘要： 采用分子动力学(MD)模拟方法研究了单链聚苯乙烯(PS)在石墨表面的吸附. 模拟结果表明, 吸附后PS在平行于石墨表面的方向可视为准二维椭圆结构, 并且在此方向上的均方回转半径值(R2∥)与其所含单体数目(N)具有指数关系R2∥-N2v, 指数2v约等于1.04; 最后指出PS吸附过程的主要驱动力为PS链段与表面之间的范德华作用力.

关键词: 聚苯乙烯, 石墨表面, 吸附, 分子动力学模拟

Abstract:

A molecular dynamics simulation was used to investigate the adsorption of
single-chain polystyrene on the graphite surface. The results show that the structures of the adsorbed PS are usually elongated in shape rather than circular from the top view; there is an exponent relationship between the component of the mean square radius of gyration parallel to the surface and the number of monomers, and the exponent obtained is about 1.04; the main
driving force is the van der Waals force between chain segment and surface.

Key words: Polystyrene, Graphite surface, Adsorption, Molecular dynamics simulation

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