可结晶共聚物的分子建模及其应用  

Molecular modelingg and its applications in crystallizable copolymers

作　　者：胡文兵[1] Wenbing Hu(Department of Polymer Science and Engineering,School of Chemistry and Chemical Engineering,State Key Lab of Coordination Chemistry Nanjing University Naning210023.China)

机构地区：[1]南京大学化学化工学院高分子科学与工程系,配位化学国家重点实验室,南京210023

出　　处：《中国科学：化学》2023年第4期606-615,共10页SCIENTIA SINICA Chimica

基　　金：国家重点基础研究发展规划(编号:2020YFA0711504);国家自然科学基金(编号:21734005)资助项目。

摘　　要：共聚是调控高分子材料结晶性能的有效手段,因而共聚物链单元的序列结构对其结晶行为的影响机制是高分子结构与性能关系研究中的重要科学问题.本文从可结晶共聚物链单元序列化学结构的分子建模出发,围绕无规共聚物和嵌段共聚物序列结构对其结晶行为的调控机制,总结了近年来采用动态蒙特卡罗(Monte Carlo)分子模拟方法所开展的相关研究进展.以静态条件下温度调控结晶和动态条件下应变诱导结晶这两个方面为脉络,本文结合线型低密度聚乙烯结晶、两嵌段共聚物自组装受限结晶和热塑性弹性体取向诱导结晶等典型应用案例,旨在表明有效的分子建模有助于研究人员深入理解共聚物结晶的微观调控机制,从而更好地从事高分子材料的基础研究和应用开发.Copolymerization is an effective way to adjust the crystallization performance of polymer materials.The mechanism of how the sequence structures of copolymer units influence copolymer crystallization behaviors is thus an important scientific issue in the study of polymer structure-property relationships.This paper starts from an introduction of the molecular modeling on the chemical sequences of crystallizable copolymer units and summarizes the related development of dynamic Monte Carlo simulations in recent years to study the adjustment mechanisms of sequence structures of random copolymers and block copolymers on their crystallization behaviors.The applications of molecular modeling covered over two aspects:the temperature-controlled crystallization under quiescent conditions,and the straininduced crystallization under dynamic conditions.The applications also combined some typical practical cases such as linear low-density polyethylene crystallization,confined crystallization in self-assembled microdomains of diblock copolymers,and strain-induced crystallization of thermoplastic elastomers.The review aims to demonstrate that an effective molecular modeling could facilitate our deep understanding of microscopic mechanism on adjusting copolymer crystallization behaviors,so as for better fundamental research and exploitation of polymer materials.

关 键 词：分子模拟 结晶 自组装 聚乙烯 热塑性弹性体 

分 类 号：O631[理学—高分子化学]