Self-organization of small organic molecules in liquids, solutions and crystals: static and dynamic calculations

Abstract

The phase behaviour of organic compounds is at the same time rich, appealing and complicated. From the properties of the pure liquid, to molecular recognition, aggregation and nucleation, both as a liquid and in solution, a number of different paths can be followed whose thermodynamics and kinetics are still to a large extent a mystery. Very little is known at a molecular level about the selective process that causes some nuclei to grow into crystals, while other aggregates are unproductive; similarly, the molecular details of the melting and dissolution processes are missing. Since the dimensions of objects and the timescale of events are scarcely or not at all accessible to experiment, computational simulation seems a viable alternative for the investigation of these phenomena.