高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (1): 179.

• 研究论文 • 上一篇    下一篇

嵌段高分子尾形链构象性质的Monte Carlo研究

黄建花1, 蒋文华2, 韩世钧2   

  1. 1. 浙江工程学院应用化学系, 杭州 310033;
    2. 浙江大学化学系, 杭州 310027
  • 收稿日期:2002-11-04 出版日期:2004-01-24 发布日期:2004-01-24
  • 通讯作者: 黄建花(1966年出生),女,博士,讲师,从事物理化学实验和计算机模拟研究.E-mail:hjhchem@yahoo.com.cn E-mail:hjhchem@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(批准号:20204014和20076038);浙江省自然科学基金(批准号:202030)资助

Monte Carlo Study on Conformation Properties of Tail-like Chain of Block Copolymer

HUANG Jian-Hua1, JIANG Wen-Hua2, HAN Shi-Jun2   

  1. 1. Department of Applied Chemistry, Zhejiang Institute of Science and Technology, Hangzhou 310033, China;
    2. Department of Chemistry, Zhejiang University, Hangzhou 310027, China
  • Received:2002-11-04 Online:2004-01-24 Published:2004-01-24

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被引次数

16

摘要： 基于简立方格点模型对AB两嵌段高分子尾形链的构象性质及其链节的空间分布进行了MonteCarlo模拟.结果表明,链的尺寸、形状和链节的空间分布等统计性质和B链节与平面壁之间的相互吸引能有关.随着B链节与壁之间的吸引能的增加,链的尺寸和形状均呈现出先下降后升高的变化趋势,而且B链节的比例越大,这种变化越明显.

关键词: 尾形链, 嵌段共聚物, 构象, Monte Carlo模拟

Abstract: The conformation properties and the spatial segment distribution of AB tail-like block copolymer are studied by means of dynamic Monte Carlo simulations based on the Metropolis method. The chain is self-avoiding on the simple cubic lattice, and the flat surface is located at z=0. An attractive energy -ε(ε>0) is assumed between segment B and the flat surface when segment B is at z=1. It is found that the chain dimension, shape and spatial segment distribution are dependent on the attraction energy -ε. At small ε, the sub-chain A contracts at first, while with increasing ε farther, the sub-chain B extends along the surface. In conclusion, we find that both the mean-square radius of gyration 〈S2〉 and the mean asphericity parameter 〈A〉 drop firstly and then go up with the increase of the energy ε. The spatial segment distribution also shows that both the segments A and B shift to the surface with increasing ε. At large ε, roughly all segments B are at the first layer z=1. The dependence of the conformation properties on the proportion of segment B is also investigated. With the increase of the attractive segment B, the variation of conformation properties with the energy ε becomes much more obvious.

Key words: Tail-like chain, Block copolymer, Conformation, Monte Carlo simulation

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