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: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=569515
• 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). The work of my research group will continue to build on the leadership we have established in several exciting areas. We will continue to investigate new models and new methodologies enabling studies not previously possible. The heterogeneous growth of molecular crystals, both from pure liquids and from solutions will be examined, and the local structures and dynamics probed, where a key aspect will be interface properties and processes. The homogeneous nucleation of crystals will also be an area of study, where significant advances in our understanding now appear possible. Water and ice continuing to be a focus of our attention, although systems such as metal organic framework materials will begin to be investigated. We will probe quantum effects as they impact the dynamics of ice nucleation and growth. Another area we will begin to explore is the surface of ice as a reactive environment, with the initial focus being on the behaviour of the OH radical in various aqueous environments.

分子模拟已经成为一种非常强大的计算工具，极大地影响了目前在分子水平上对物质的理解。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索这些系统的微观行为，并进一步了解它的关系，各种性质的真实的液体和固体，和他们的转变。成核（在液体或溶液中最初形成固相）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。然而，这些过程对于化学科学来说是如此基础，以至于通过这项研究获得的见解将影响这一学科的许多领域，以及大气和材料科学到分子生物学和食品科学等广泛领域（例如，能够从第一原理预测云中冰川的程度，或了解抗冻蛋白的功能）。 我的研究小组的工作将继续建立在我们在几个令人兴奋的领域建立的领导地位上。我们将继续研究新的模型和新的方法，使以前不可能的研究。分子晶体的非均质生长，无论是从纯液体和溶液将被检查，和局部结构和动力学探测，其中一个关键方面将是界面特性和过程。晶体的均匀成核也将是一个研究领域，在我们的理解中，现在似乎有可能取得重大进展。水和冰继续是我们关注的焦点，尽管诸如金属有机框架材料之类的系统将开始被研究。我们将探测量子效应，因为它们影响冰成核和生长的动力学。我们将开始探索的另一个领域是作为反应环境的冰表面，最初的重点是OH自由基在各种水环境中的行为。