A general set of order parameters for molecular crystals

摘要: Crystallization is fundamental to many aspects of physics and chemistry in addition being technological relevance, for example, the chemical, food, pharmaceutical industries. However, design crystalline materials crystallization processes often challenging due variables that can influence process. As a part an effort gain molecular-level understanding way molecules aggregate organize themselves into crystal structures, this work we present new method construct order parameters suitable study polymorph transformations molecular systems. Our be systematically defined complex systems using information obtained from simple dynamics simulations crystals. We show how three different systems: formation α-glycine crystals solution, benzene melt, transformation terephthalic acid. Finally, suggest these could used order–disorder transitions