高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (6): 1048.

• 论文 • 上一篇    下一篇

聚合物PVP与表面活性剂AOT相互作用的介观模拟

苑世领1,2, 刘成卜1, 徐桂英2, 蔡政亭1   

  1. 1. 山东大学理论化学研究所;
    2. 山东大学胶体与界面化学教育部重点实验室, 济南 250100
  • 收稿日期:2002-09-24 出版日期:2003-06-24 发布日期:2003-06-24
  • 通讯作者: 刘成卜(1948年出生),男,博士,教授,主要从事量子化学与分子模拟研究.E-mail:cbliu@sdu.edu.cn E-mail:cbliu@sdu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20173032);山东大学特聘教授科研启动资金资助

Mesoscopic Simulation on the Interaction Between Polymer PVP and Surfactant AOT

YUAN Shi-Ling1,2, LIU Cheng-Bu1, XU Gui-Ying2, CAI Zheng-Ting1   

  1. 1. Institute of Theoretical Chemistry, Shandong University;
    2. Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China
  • Received:2002-09-24 Online:2003-06-24 Published:2003-06-24

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被引次数

53

摘要： 用耗散颗粒动力学模拟(DPD)方法研究了聚乙烯吡咯烷酮(PVP)与2-乙基己基琥珀酸酯磺酸钠(AOT)之间的相互作用.在三维模拟格子中,聚合物链均方末端距〈r2〉随着表面活性剂浓度的增加呈现一种首先减小,接着增加,然后又减小的趋势.构型和结构分析表明,AOT的加入能够引起聚合物链的二面角分布发生改变,这意味着AOT与PVP产生了相互作用.同时表面活性剂/聚合物体系的聚集形态也可以在DPD三维模拟格子中直观显现出来.

关键词: 耗散颗粒动力学模拟, 聚合物, 表面活性剂, 相互作用

Abstract: The interaction between polyvinylpyrrolidone (PVP) with sodium bis(2-ethylhexyl) sulfosuccinate (AOT) has been studied by dissipative particle dynamics (DPD) simulation. With the increase of surfactant concentration, the mean square end-to-end distance <r2> of polymer chain firstlYINcreased, then reduced, and increased again. The analysis of structure shows that the dihedral of polymer chain changed if AOT was added in the polymer system. It indicates that the interaction between polymer and surfactant occurs. And the aggregates of polymer and surfactant can be shown bYUsing the DPD simulated cell. One conclusion is that molecular simulation can be considered as an adjunct to experiments.

Key words: Dissipative particle dynamics(DPD), Polymer, Surfactant, Interaction

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