有机晶体多晶型调控研究进展

Progress on controlling organic crystal polymorphs

近些年涌现出许多新型的多晶型调控方法,其中利用添加剂和界面组装对有机晶体多晶型进行调控已成为研究热点。分子模拟可以在分子水平上研究晶体结构形貌及异相成核中的界面作用机理,因此被广泛应用于揭示晶体成核和生长过程中的关键问题。文中综述了近些年来国内外利用添加剂和界面组装技术调控有机晶体多晶型的实验研究进展,以及利用分子模拟方法预测晶体形貌进而探索界面分子作用调控多晶型机理的研究进展。最后,对多晶型实验和模拟方面的研究手段进行了总结和展望。

Most recent literatures focus on the polymorphism adjustment through macromolecule additives and self- assembled monolayers. The fundamental scientific and industrial interest in controlling crystallization also promotes the development of computational methods of polymorphism research. Exploring crystal nucleation and growth process by molecular simulation provides a mechanistic understanding at atomic level and also enables crystal habits and interracial molecular mechanism for heterogeneous nucleation to be uncovered. It summarizes the research progress on experimentally controlling organic crystal polymorph with additives and interface, and the interracial molecular mechanism tc adjust the crystal polymorph disclosed by using molecular simulation. The future of polymorphism research with experimental techniques and molecular simulation was discussed and outlooked.