高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (10): 2410.

• 研究论文 • 上一篇    下一篇

遥爪型聚合物交联反应的耗散粒子动力学模拟

李慧, 张静, 刘鸿, 孙家锺   

  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
  • 收稿日期:2011-01-27 修回日期:2011-03-24 出版日期:2011-10-10 发布日期:2011-09-11
  • 通讯作者: 刘鸿 E-mail:hongliu@jlu.edu.cn
  • 基金资助:

    中国博士后科学基金(批准号: 201104091295)资助.

Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers

LI Hui, ZHANG Jing, LIU Hong*, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2011-01-27 Revised:2011-03-24 Online:2011-10-10 Published:2011-09-11
  • Contact: LIU Hong E-mail:hongliu@jlu.edu.cn
  • Supported by:

    中国博士后科学基金(批准号: 201104091295)资助.

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被引次数

5

摘要： 利用耗散粒子动力学(Dissipative particle dynamics, DPD)方法研究了稀溶液中遥爪型聚合物的交联反应过程. 考察了体系中交联度、 链长及浓度等因素对反应达到稳态时所形成的网络结构的影响, 并通过计算聚合物交联结合能(U), 统计达到稳态时特征交联结构的数量来判定各因素对体系的作用. 结果表明, 交联度决定体系的微观结构, 而聚合物链长决定交联结构的连通性. 另外, 特征环形结构数与遥爪型聚合物的浓度及链长均存在线性依赖关系.

关键词: 遥爪型聚合物, 耗散粒子动力学, 交联反应

Abstract: The process of association reaction in telechelic polymer solution was investigated by dissipative particle dynamics(DPD)simulation method. We studied the effect of some master factors such as the reaction degree, the length of telechelic polymers and the concentration of telechelic polymers on the product morphology. With a further investigation, we also studied the energy of association and the number of characteristic structures in steady state. The primary factors in association reaction include the reaction degree which controls the microstructure of this system, and the length of telechelic polymers which controls the connectivity of this system, and the length of telechelic polymers which controls the connectivity of the product. Besides, we find there is a linear dependence of the number of characteristic loop chains on the concentration of telechelic polymers, as well as on the length of telechelic polymers.

Key words: Telechelic polymer, Dissipative particle dynamics, Association reaction

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