共聚物接枝纳米粒子体系受限自组装的模拟研究

项目名称： 共聚物接枝纳米粒子体系受限自组装的模拟研究

项目编号： No.21474107

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 崔杰

作者单位： 中国科学院长春应用化学研究所

项目金额： 87万元

中文摘要： 共聚物接枝纳米粒子体系在受限条件下展现出与在本体条件下截然不同的自组装行为。研究共聚物接枝纳米粒子体系的受限自组装不仅可以增加人们对该体系新颖结构形成与转变机理的认识，还能够为将受限条件作为加工手段实现聚合物纳米材料的结构调控与性能优化提供重要的指导。本项目拟采用计算机模拟研究共聚物接枝纳米粒子体系分别在一维平板、二维圆柱和三维球形受限条件下的自组装行为，探索受限边界对该体系自组装有序结构与纳米粒子定向有序排列方式的影响，揭示该体系微相结构形成与纳米粒子迁移的动力学过程，阐明形态结构形成与转变的物理机制以及纳米粒子在不同共聚物微区选择性分布的驱动机理,为共聚物接枝纳米粒子先进功能材料的设计与制备提供科学依据。同时本项目拟在平板和圆柱受限条件下研究共聚物接枝纳米粒子体系自组装行为的流场响应，为近年来快速发展的微流控技术在共聚物接枝纳米粒子体系自组装研究中的应用提供理论依据。

中文关键词： 共聚物；纳米粒子；自组装；流场；计算机模拟

英文摘要： The self-assembly behavior of copolymer-grafted nanoparticles under confinement is quite different from that in bulk. The study of the self-assembly behavior of the copolymer-grafted nanoparticles can not only provide the insights in the formation and transition of the self-assembly novel structures, but also can provide important guidance for structure control and performance optimization. In this proposal, we will study the self-assembly behavior of the copolymer-grafted nanoparticles under, respectively, 1D planar, 2D cylindrical and 3D spherical confinement through computer simulation. The purpose is to explore the effect of various boundaries of the confinement on the self-assembly structure of the system and on the ordered arrangement of the nanoparticles, to reveal the kinetic process for the formation of the structure and the migration of the nanoparticles, to elucidate the physical mechanism for the formation and transition of the structure, as well as the driving force for the selective distribution of the nanoparticles in different area, and to provide scientific basis for the design and preparation of the advanced materials with high performance. Meanwhile, we will study the response of the self-assembly behavior of the copolymer-grafted nanoparticles to the added flow field under planar and cylindrical confinement, respectively. The purpose is to provide theoretical basis for the utilization of microfluidic technique in the study of the self-assembly behavior of the copolymer-grafted nanoparticle system.

英文关键词： Copolymer;Nanoparticle;Self-assembly;Flow field;Computer simulation