Structure and dynamics in liquids and solids, their interfaces and their transformations: insights from molecular simulations

分子模拟已经成为一种非常强大的计算工具，在分子水平上极大地影响了当前对物质的理解。使用这样的方法，我们将检查代表固体或液体系统的分子集合，以提供新的科学见解。这项工作的主要目的是探索这些系统的微观行为，并进一步了解其与实际液体和固体的各种性质及其转化的关系。诸如成核（液体或溶液中固相的初始形成）和结晶等基本重要物理现象的许多方面在分子水平上仍然知之甚少。然而，这些过程对于化学科学来说是如此的基础，以至于通过这项研究获得的见解将影响该学科的许多领域，以及从大气和材料科学到分子生物学和食品科学等广泛的领域（例如，能够从第一性原理预测云中的冰川程度，或了解防冻蛋白的功能）。

Molecular simulations have become a very powerful computational tool that is dramatically impacting current understanding of matter at the molecular level. Using such approaches, we will examine collections of molecules representing solid or liquid systems to provide new scientific insights. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of its relationship to various properties of real liquids and solids, and their transformations. Many aspects of such fundamentally important physical phenomenon as nucleation (initial formation of a solid phase in a liquid or solution) and crystallization have remained poorly understood at the molecular level. Yet, such processes are so basic to the science of chemistry that the insights gained through this research will impact upon many areas of this discipline, as well as on such far ranging fields as atmospheric and materials sciences to molecular biology and food science (e.g. being able to predict - from first principles - the extent of glaciation in a cloud, or understand the functioning of an antifreeze protein).