高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (11): 2179-2188.doi: 10.7503/cjcu20150552

• 物理化学 • 上一篇    下一篇

耗散粒子动力学与可极化ABEEM力场结合模拟嵌段共聚物自组装形态调控

刘林林, 杨忠志()   

  1. 辽宁师范大学化学化工学院, 大连 116029
  • 收稿日期:2015-07-17 出版日期:2015-11-10 发布日期:2015-10-10
  • 作者简介:联系人简介: 杨忠志, 男, 博士, 教授, 博士生导师, 主要从事理论与计算化学研究. E-mail:zzyang@lnnu.edu.cn
  • 基金资助:
    国家自然科学基金(批准号: 21133005, 21073083)资助

Self-assembly Morphological Control of Block Copolymers Simulated via the Combination of Dissipative Particle Dynamics and ABEEM Polarizable Force Field

LIU Linlin, YANG Zhongzhi*()   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China
  • Received:2015-07-17 Online:2015-11-10 Published:2015-10-10
  • Contact: YANG Zhongzhi E-mail:zzyang@lnnu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21133005, 21073083)

摘要:

本文采用介观尺度上的耗散粒子动力学与基于ABEEM可极化力场的全原子分子动力学相结合的方式, 从理论上探究了嵌段共聚物结构、 对称性、 分子组成及温度等对嵌段共聚物最终自组装结构形态的影响. 模拟结果表明, 这些因素均会对嵌段共聚物在选择性溶剂中的最终自组装结构产生一定影响. 这一理论研究为实现可控操纵自组装结构, 提供了有意义的参考.

关键词: 耗散粒子动力学, ABEEM力场, 嵌段共聚物, 囊泡, 胶束, 自组装结构调控

Abstract:

Mesoscopic dissipative particle dynamics(DPD) simulations and all-atom molecular dynamics simulations were combined to investigate the influence of the architecture, symmetry, molecular composition of block copolymers and temperature on final assembled structures of block copolymers. From the simulation results, these factors have an influence on the final assembled structures. This theoretical investigation provides a reference for experiments and practice to manipulate self-assembled structures.

Key words: Dissipative particle dynamics, ABEEM force field, Block copolymer, Vesicle, Micelle, Self-assembly structure control

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