CIESC Journal

• THERMODYNAMICS AND CHEMICAL…… • 上一篇    下一篇

连接基团与尾链长度对阳离子Gemini表面活性剂与阴离子聚电解质复合物影响的分子动力学模拟

徐毅; 冯剑; 尚亚卓; 刘洪来   

  1. a State Key Laboratory of Chemical Engineering and Department of Chemistry, East China
    University of Science and Technology, Shanghai 200237, China
    b Department of Chemistry, Chuzhou University, Chuzhou 239012, China
  • 收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2007-08-28 发布日期:2007-08-28
  • 通讯作者: 徐毅

Molecular dynamics simulation for the effect of chain length of spacer and tail of cationic
gemini surfactant on the complex with anionic polyelectrolyte

XU Yi; FENG Jian; SHANG Yazhuo; LIU Honglai   

  1. a State Key Laboratory of Chemical Engineering and Department of Chemistry, East China
    University of Science and Technology, Shanghai 200237, China
    b Department of Chemistry, Chuzhou University, Chuzhou 239012, China
  • Received:1900-01-01 Revised:1900-01-01 Online:2007-08-28 Published:2007-08-28
  • Contact: XU Yi

摘要: Interaction of anionic polyelectrolyte with cationic gemini surfactant has been
investigated by coarse-grained molecular dynamics simulation. Polyelectrolyte facilitates
the oppositely charged ionic surfactants to aggregate by suppressing the electrostatic
repulsion between ionic head groups leading to the formation of micellar complex. With
addition of surfactant, the conformation of polyion chain changes from stretched to random
coiled to spherical, and at the same time more free micelles are formed by surfactants in
mixtures. Increasing the length of spacer or tail chain in gemini surfactant will weaken
its interaction with polyelectrolyte and simultaneously strengthen its tendency to self-
assemble. The simulation results are consistent with experimental observations and reveal
that the electrostatic interaction plays an important role in the interaction of
polyelectrolyte with gemini sur-factant.

关键词: interaction;polyelectrolyte;gemini surfactant;molecular dynamics

Abstract: Interaction of anionic polyelectrolyte with cationic gemini surfactant has been
investigated by coarse-grained molecular dynamics simulation. Polyelectrolyte facilitates
the oppositely charged ionic surfactants to aggregate by suppressing the electrostatic
repulsion between ionic head groups leading to the formation of micellar complex. With
addition of surfactant, the conformation of polyion chain changes from stretched to random
coiled to spherical, and at the same time more free micelles are formed by surfactants in
mixtures. Increasing the length of spacer or tail chain in gemini surfactant will weaken
its interaction with polyelectrolyte and simultaneously strengthen its tendency to self-
assemble. The simulation results are consistent with experimental observations and reveal
that the electrostatic interaction plays an important role in the interaction of
polyelectrolyte with gemini sur-factant.

Key words: interaction, polyelectrolyte, gemini surfactant, molecular dynamics