Chem. J. Chinese Universities ›› 2004, Vol. 25 ›› Issue (1): 179.

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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

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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