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高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (5): 838-841.

• Articles • 上一篇    下一篇

Influence of Solvent Size on Structural Properties of Bottle-brush Polymers

LIU Ying-tao, LIU Hong, LIU Yu-hua and LÜ Zhong-yuan*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China
  • 收稿日期:2009-10-26 修回日期:2009-12-31 出版日期:2010-09-25 发布日期:2010-11-26
  • 通讯作者: Lü Zhong-yuan. E-mail: luzhy@jlu.edu.cn
  • 基金资助:

    Supported by the National Science Foundation of China(Nos.20774036, 50930001), the Program for New Century Excellent Talents in University and Fok Ying Tung Education Foundation(No.114018).

Influence of Solvent Size on Structural Properties of Bottle-brush Polymers

LIU Ying-tao, LIU Hong, LIU Yu-hua and LÜ Zhong-yuan*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China
  • Received:2009-10-26 Revised:2009-12-31 Online:2010-09-25 Published:2010-11-26
  • Contact: Lü Zhong-yuan. E-mail: luzhy@jlu.edu.cn
  • Supported by:

    Supported by the National Science Foundation of China(Nos.20774036, 50930001), the Program for New Century Excellent Talents in University and Fok Ying Tung Education Foundation(No.114018).

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摘要： We proposed a modified dissipative particle dynamics simulation model by which one can effectively avoid the bond-crossing problem, and investigated the effect of solvent size on the structural properties of bottle-brush polymers in dilute solution on the basis of this model. It was found that with the increase of solvent size, the radius of the gyration of the bottle-brush polymer decreases considerably in the athermal solvent but increases in the selective solvent favoring the backbone, respectively.

关键词: Dissipative particle dynamics, Bottle-brush polymer, Solvent size, Bond-crossing

Abstract: We proposed a modified dissipative particle dynamics simulation model by which one can effectively avoid the bond-crossing problem, and investigated the effect of solvent size on the structural properties of bottle-brush polymers in dilute solution on the basis of this model. It was found that with the increase of solvent size, the radius of the gyration of the bottle-brush polymer decreases considerably in the athermal solvent but increases in the selective solvent favoring the backbone, respectively.

Key words: Dissipative particle dynamics, Bottle-brush polymer, Solvent size, Bond-crossing