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

液体和固体的结构和动力学、它们的界面及其转变：分子模拟的见解

• 批准号: 157029-2011
• 负责人: Kusalik, Peter
• 金额: $ 3.28万
• 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: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=545756
• 关键词: Structure; dynamics; liquids; solids; their

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).

分子模拟已成为一种非常强大的计算工具，它在分子水平上极大地影响了当前对物质的理解。使用这种方法，我们将研究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究这些系统的微观行为，并进一步理解它与真实液体和固体及其转换的各种特性的关系。这种根本重要的物理现象（如成核（液体或溶液中的固相的初始形成）和结晶的许多方面在分子水平上都保持不足。 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).