Abstract

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我们深入理解共聚物结晶的微观调控机制，以便更好地从事高分子材料的基础研究和应用开发.

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