Molecular simulation studies of liquids and solutions, interfaces and crystallization

我们在微观(分子)层面上对物质的理解正在经历一场革命，这在一定程度上是由于非常强大的计算机的出现。这些计算工具允许人们以目前的实验技术非常困难或不可能的方式，将物质作为单个分子或作为分子的集合进行研究。我建议的研究计划侧重于凝聚相(固体、液体或溶液)系统的模型研究，其中分子模拟将是主要的研究工具。这项工作的主要目的是探索这些系统的微观行为，并加深我们对其与物质凝聚态及其转变的宏观(整体)性质的关系的理解。由于溶剂化和结晶等基本物理现象的许多方面在分子水平上仍然知之甚少，我们通过研究获得的见解将影响到化学学科的许多领域，以及大气科学、材料科学和分子生物学等广泛领域。获得的知识可能产生的影响非常广泛，例如可能包括更好的天气预报和更有效的药物输送。我的研究小组将在几个令人兴奋的领域继续工作。我们将继续探索新的模型和新的方法，以进行以前不可能进行的研究，或者解决这些系统带来的一些独特的挑战。我们将探索分子液体和溶液中的局部结构和动力学，以加深我们对微观行为的理解。在液-固相变分子建模的前沿，我们将探索从纯液体和从溶液中生长异质晶体。晶体的(均相)成核也将继续作为一个研究领域。在这项工作的大部分过程中，水将继续是我们关注的焦点。我们将继续建立在我们在水体系中建立的领导地位，我们在这方面的兴趣现已扩大到包括量子化对分子运动的影响及其对整体性质的影响。

Our understanding of matter at the microscopic (molecular) level is undergoing a revolution made possible, in part, through the availability of very powerful computers. These computational tools allow one to examine matter, as individual molecules or as collections of molecules, in ways that would be very difficult or impossible using current experimental techniques. My proposed research program focuses on model studies of condensed-phase (solid, liquid or solution) systems, where molecular simulation will be the primary research tool. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of its relationship to the macroscopic (bulk) properties of the condensed states of matter and their transformations. Since many aspects of such fundamentally important physical phenomenon as solvation and crystallization have remained poorly understood at the molecular level, the insights gained through our research will impact upon many areas of the discipline of chemistry, as well as on such far ranging fields as atmospheric science, materials science and molecular biology. The possible implications of the knowledge gained are very broad and could include, for example, better weather forecasts and more effectively delivered drugs. The work of my research group will continue in several exciting areas. We will continue to explore new models and new methodologies to perform studies not previously possible or to address some of the unique challenges posed by these systems.  The local structure and dynamics in molecular liquids and solutions will be probed to further our understanding of microscopic behaviour. Working at the forefront of the molecular modeling of liquid-solid phase transitions, we will explore heterogeneous crystal growth, both from pure liquids and from solution. The (homogeneous) nucleation of crystals will also remain as an area of study.  Throughout much of this work, water will continue to be a focus of our attention.  We will continue to build on the leadership we have established in aqueous systems, where our interests have now expanded to include effects of quantization on molecular motion and their implications to bulk properties.