Coil to globule transition of homo- and block-copolymer with different topological constraint and chain stiffness

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• 作者：Wei Wang ; Yanchun Li ; Zhongyuan Lu
• 关键词：coil ; to ; globule transition ; topological constraint ; chain stiffness ; molecular dynamics
• 刊名：SCIENCE CHINA Chemistry
• 出版年：2015
• 出版时间：September 2015
• 年：2015
• 卷：58
• 期：9
• 页码：1471-1477
• 全文大小：1,563 KB
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• 作者单位：Wei Wang (1)
  Yanchun Li (1)
  Zhongyuan Lu (1)
  
  1. State Key Laboratory of Supramolecular Structure and Materials; Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chinese Library of Science
  Chemistry
  
• 出版者：Science China Press, co-published with Springer
• ISSN：1869-1870

文摘

In this paper, we present the coil-to-globule (CG) transitions of homopolymers and multiblock copolymers with different topology and stiffness by using molecular dynamics with integrated tempering sampling method. The sampling method was a novel enhanced method that efficiently sampled the energy space with low computational costs. The method proved to be efficient and precise to study the structural transitions of polymer chains with complex topological constraint, which may not be easily done by using conventional Monte Carlo method. The topological constraint affects the globule shape of the polymer chain, thus further influencing the CG transition. We found that increasing the topological constraint generally decreased CG transition temperature for homopolymers. For semiflexible chains, an additional first-order like symmetry-broken transition emerged. For block copolymers, the topological constraint did not obviously change the transition temperature, but greatly reduced the energy signal of the CG transition. Keywords coil-to-globule transition topological constraint chain stiffness molecular dynamics