介观模拟方法研究手性聚合物的多级自组装行为

项目名称： 介观模拟方法研究手性聚合物的多级自组装行为

项目编号： No.21304035

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 王立权

作者单位： 华东理工大学

项目金额： 25万元

中文摘要： 聚合物从小尺度到大尺度的手性传递是一个涉及不对称化学和不对称物理的基础科学问题，其研究对于理解手性超分子结构的形成具有重要的意义。然而，聚合物的手性传递是一个复杂的过程，其规律尚不明确。本申请拟结合基于自由结合链的自洽场理论和畸变自由能理论，发展一种能够描述手性聚合物的介观模拟方法，用于研究手性聚合物形成手性超分子结构的自组装行为，探讨组分比例、聚合度和作用强度等因素对手性超分子结构及其弹性性能的影响，以期重现相关实验现象，并揭示聚合物手性传递的普适性规律及相关机理。

中文关键词： 自洽场理论；多级结构；自组装；手性聚合物；非共价键

英文摘要： In polymer fields, chirality transfer from one length scale to another is an interdisciplinary problem associated with the asymmetric chemistry and asymmetric physics. Study on this issue is of crucial importance to understand the formation of chiral supramolecular structures. However, chirality transfer is neither automatic nor necessary, and its rule is not clear. In this proposal, we will first develop a mesoscopic simulation method that combines self-consistent field theory based on freely jointed chain model with theory of distortion energy. This developed method will then be applied to study the self-assembly behavior of chiral polymers. Influences of the compositions, polymerization degrees, and interaction strengths on the chiral supramolecular structures as well as their elastic properties will be investigated. The ultimate aim of the proposal is to reproduce the available experimental phenomena and reveal the universal rules and physical mechanisms behind the chirality transfer in polymer systems.

英文关键词： self-consistent field theory；hierarchical structure；self-assembly；chiral polymer；noncovalent bond