Molecular simulation studies of liquids and solutions, interfaces and crystallization

液体和溶液、界面和结晶的分子模拟研究

• 批准号: 157029-2006
• 负责人: Kusalik, Peter
• 金额: $ 4.04万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2007
• 资助国家: 加拿大
• 起止时间: 2007-01-01 至 2008-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=363792
• 关键词: Molecular; simulation; studies; liquids; solutions

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.

我们在微观（分子）水平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可用性。这些计算工具使人们能够检查物质，作为单个分子或作为分子的集合，以使用当前实验技术非常困难或不可能的方式。我建议的研究计划侧重于凝相（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，并进一步了解它与物质凝聚态及其转化的宏观（体积）性质的关系。由于溶剂化和结晶等基本重要的物理现象的许多方面在分子水平上仍然知之甚少，因此通过我们的研究获得的见解将影响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。所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地提供药物。我的研究小组的工作将在几个令人兴奋的领域继续进行。我们将继续探索新的模型和新的方法来进行以前不可能的研究或解决这些系统所带来的一些独特的挑战。分子液体和溶液中的局部结构和动力学将被探索，以进一步我们对微观行为的理解。工作在液-固相变的分子建模的最前沿，我们将探索异质晶体生长，从纯液体和溶液。晶体的（均质）成核也将继续作为一个研究领域。在这项工作的大部分时间里，水将继续是我们关注的焦点。我们将继续建立在我们在水溶液体系中建立的领导地位上，我们的兴趣现在已经扩展到包括量子化对分子运动的影响及其对整体性质的影响。