物理化学学报 >> 2006, Vol. 22 >> Issue (01): 16-21.doi: 10.3866/PKU.WHXB20060104

研究论文 上一篇    下一篇

双嵌段共聚物薄膜介观结构的耗散粒子动力学模拟

徐俊波; 吴昊; 陆冬云; 何险峰; 温浩   

  1. 中国科学院过程工程研究所多相反应重点实验室, 北京 100080; 中国科学院研究生院, 北京 100049
  • 收稿日期:2005-06-03 修回日期:2005-06-29 发布日期:2006-01-15
  • 通讯作者: 温浩 E-mail:hwen@home.ipe.ac.cn

Dissipative Particle Dynamics Simulation on the Meso-scale Structure of Diblock Copolymer Film

XU Jun-bo; WU Hao; LU Dong-yun; HE Xian-feng; WEN Hao   

  1. Multi-Phase Reaction Laboratory, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, P. R. China; Graduate School of the Chinese Academy of Sciences, Beijing 100049, P. R. China
  • Received:2005-06-03 Revised:2005-06-29 Published:2006-01-15
  • Contact: WEN Hao E-mail:hwen@home.ipe.ac.cn

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摘要： 采用耗散粒子动力学(Dissipative Particle Dynamics, DPD)方法模拟两平行平板间的双嵌段共聚物体系的介观结构. 模拟结果表明, 随板间距的增大, 体系分层数量的增加是不连续的, 在分层数量的增加过程中, 出现不规则结构的过渡区；聚合物链末端距随板间距的增大呈周期性振荡, 振荡幅度逐渐减小. 对模拟结果的分析表明：层状结构转变点与分层数量之间存在近似线性关系；层状结构转变点近似与共聚物链长的2/3次方成正比.

关键词: 嵌段共聚物, 耗散粒子动力学, 固体边界条件, 介观模拟

Abstract: Simulation of the meso-scale structures of diblock copolymers between two parallel plates is performed using dissipative particle dynamics (DPD). The simulation results show that the discontinuous increase of number of layers appears in meso-scale sandwich structure with an existence of atactic transition, when the plate-to-plate distance increases. An approximately linear relationship exists between the sandwich structure conversion, which is approximately in proportion to the 2/3th power of the chain length of copolymer, and number of layers. The end-to-end distance of copolymer chain presents a periodic oscillation behavior, and the amplitude decreases gradually, when the plate-to-plate distance increases.

Key words: Block copolymer, Dissipative particle dynamics, Solid boundary condition, Meso-scale simulation