高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (6): 1454.doi: 10.7503/cjcu20121054

• 物理化学 • 上一篇    下一篇

PEO-PPO-PEO水溶液体系胶束化及凝胶化行为的耗散粒子动力学模拟

谢宇1, 吕中元1, 孙昭艳2, 安立佳2   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130021;
    2. 中国科学院长春应用化学研究所, 高分子物理与化学国家重点实验室, 长春 130022
  • 收稿日期:2012-11-20 出版日期:2013-06-10 发布日期:2013-05-15
  • 通讯作者: 吕中元,男,博士,教授,博士生导师,主要从事聚合物结构与动力学模拟研究.E-mail:luzhy@jlu.edu.cn E-mail:luzhy@jlu.edu.cn
  • 基金资助:

    国家"九七三"计划项目(批准号: 2012CB821500)和国家自然科学基金(批准号: 21074137)资助.

Dissipative Particle Dynamics Simulation Study on the Micellization and Gelation Behavior of PEO-PPO-PEO Solution

XIE Yu1, LÜ Zhong-Yuan1, SUN Zhao-Yan2, AN Li-Jia2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
    2. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:2012-11-20 Online:2013-06-10 Published:2013-05-15

PDF (PC)

被引次数

10

摘要：

采用耗散粒子动力学(Dissipative particle dynamics, DPD)模拟方法研究了三嵌段共聚物聚氧乙烯-聚氧丙烯-聚氧乙烯(PEO-PPO-PEO)的胶束化和凝胶化行为. 通过模拟得到了F127(EO99PO65EO99)水溶液的临界胶束浓度和临界凝胶浓度. 结果发现, 在298 K、 质量分数低于40%时, F127水溶液中形成的胶束形状均为球形. 此外,进一步研究了亲水嵌段长度对胶束结构及凝胶形成浓度的影响, 结果发现, 亲水嵌段越短, 越有利于长椭球状胶束的形成, 而临界凝胶浓度随着亲水嵌段PEO长度的增加而降低.

关键词: 胶束化, 凝胶化, 聚氧乙烯-聚氧丙烯-聚氧乙烯, 耗散粒子动力学

Abstract:

Dissipative particle dynamics(DPD) simulation was used to study the micellization and gelation behavior of triblock copolymer poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide)(PEO-PPO-PEO) in solution. The critical micellization concentration and the critical gelation concentration were obtained for the system at 298 K. The shape of the micelles was spherical as the concentration was below 40%(mass fraction), in accordance with experimental results. Furthermore, the effect of the length of PEO block on micelle shape and gelation behavior was studied. For block copolymer with short length of PEO block, the prolate ellipsoid micelles formed more easily. Moreover, the critical gelation concentration decreased with increa-sing the length of PEO block.

Key words: Micellization, Gelation, Poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide)(PEO-PPO-PEO), Dissipative particle dynamics

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