基于刚-柔多嵌段链模型发展高分子结晶的分子理论

Only by considering the long-chain characteristics of polymers can we understand the physics behind polymer crystallization. This project aims to construct the microscopic molecular theory to describe polymer crystallization based on the more accurate chain model, which can both consider the long-chain conformation entropy and the segment orientation. By developing the self-consistent field theory for multi-block rod-coil copolymers as a model system, we can investigate the effect of chain structure such as the comonomer composition, block sequence of polyolefins on the crystallization degree and crystal structures. We also expect to simulate the spherulite growth and morphologies as well as single crystal growth in dilute solution. The developed work will be helpful to understand the physical mechanism and essence of polymer crystallization and to guide the design of crystal structures.

只有考虑高分子长链特征的分子理论的建立，才能从根本上理解高分子结晶的物理本质。本项目拟从能够描述链刚性及长链构象性质的高分子链模型出发，考虑由于链刚性导致的取向相互作用对链构象及packing的影响，把刚-柔多嵌段链模型引入自洽场理论，以期建立能够描述高分子结晶的分子理论。由此分析分子链结构如聚烯烃中共聚单体的组成、序列长度及分布等对结晶度及晶体结构的影响；模拟球晶的生长、形态、尺寸等信息以及稀溶液中单晶的生长形貌。本项目的研究工作不仅有助于从本质上理解高分子结晶的实验现象，为高分子结晶结构的设计和调控提供思路，同时也使高分子相变理论得到进一步完善。

只有考虑高分子长链特征的分子理论的建立，才能从根本上理解高分子结晶的物理本质，从而建立结构与性能间的关系。本项目从能够描述链刚性及长链构象性质的刚-柔多嵌段高分子链模型出发，考虑由于链刚性导致的取向相互作用对链构象及packing的影响，基于自洽场理论建立了能够描述高分子结晶的分子理论。由此分析了分子链结构如聚烯烃中共聚单体的组成、序列长度及分布等对结晶度及晶体结构的影响；研究了刚-柔嵌段高分子的相变路径及临界核生成相关信息。本项目的研究工作不仅有助于从本质上理解高分子结晶的实验现象，为高分子结晶结构的设计和调控提供思路，同时也使高分子相变理论得到进一步完善。