Unrevelling the Mysteries of the Water-Solid Interface with Statistical Mechanics and Ab Initio Simulations

通过统计力学和从头算模拟揭开水-固界面的神秘面纱

• 批准号: EP/E503969/1
• 负责人: Angelos Michaelides
• 金额: $ 80.01万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Fellowship
• 财政年份: 2006
• 资助国家: 英国
• 起止时间: 2006 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FE503969%2F1
• 关键词: Unrevelling; Mysteries; Water; Solid; Interface

There are few molecules more important than water. Yet remarkably little is known about how it interacts with solid surfaces, particularly at the all important atomic-level. This is true despite widespread general interest and compelling environmental and economic incentives. For example, water-solid interactions play a crucial role in the activity of fuel cells, the chemistry of the troposphere, global warming, corrosion, catalysis, the operation of so-called 'nanomachines', and so on. Here we aim to develop the necessary theoretical tools with which this crucial knowledge gap can be addressed and an unprecedented understanding of the properties of aqueous-solid interfaces obtained. Novel quantum-, molecular-, and statistical-mechanics techniques will be developed and applied to probe the properties of water-solid interfaces and enable the first accurate and reliable predictions of the structures and thermodynamics of water-solid interfaces. By gaining atomic-level insight we aim to determine how the structure, solubility, and electronic characteristics of solids conspire to render a surface hydrophobic or hydrophilic and to determine the mechanisms of basic physical processes such as ice nucleation in clouds and salt dissolution. This 'science-driven' project will rely heavily on high performance computing. Through close interaction with experimental and theoretical partners in several European countries it will aid in the building of a European Research Area and help to increase the competitiveness of European research in an area of ever increasing importance. Indeed as we move away from fossil fuels, as the planet gets hotter, and as devices get smaller, it is critical that our lack of understanding of water-solid interfaces be addressed. This project will help Europe to lead the way.

很少有分子比水更重要。然而，人们对它如何与固体表面相互作用知之甚少，特别是在重要的原子水平上。尽管存在广泛的普遍兴趣和令人信服的环境和经济激励措施，但情况确实如此。例如，水-固体相互作用在燃料电池的活动，对流层的化学，全球变暖，腐蚀，催化，所谓的“纳米机器”的操作等方面发挥着至关重要的作用。在这里，我们的目标是开发必要的理论工具，可以解决这一关键的知识差距，并获得前所未有的理解水-固体界面的属性。新的量子，分子和热力学技术将被开发和应用于探测水-固体界面的性质，并使水-固体界面的结构和热力学的第一个准确和可靠的预测。通过获得原子级的洞察力，我们的目标是确定固体的结构，溶解度和电子特性如何共同使表面疏水或亲水，并确定基本物理过程的机制，如云和盐溶解中的冰成核。这个“科学驱动”的项目将严重依赖高性能计算。通过与几个欧洲国家的实验和理论合作伙伴的密切互动，它将有助于建立一个欧洲研究区，并有助于提高欧洲研究在一个日益重要的领域的竞争力。事实上，随着我们远离化石燃料，随着地球变得越来越热，随着设备变得越来越小，我们对水-固体界面缺乏了解的问题得到解决至关重要。这个项目将帮助欧洲走在前面。

项目成果

The kaolinite (001) polar basal plane

• DOI: 10.1016/j.susc.2009.10.026
• 发表时间: 2010-01-15
• 期刊: SURFACE SCIENCE
• 影响因子: 1.9
• 作者: Hu, Xiao Liang;Michaelides, Angelos
• 通讯作者: Michaelides, Angelos

Water-hydroxyl phases on an open metal surface: breaking the ice rules

• DOI: 10.1039/c1sc00355k
• 发表时间: 2012-01-01
• 期刊: CHEMICAL SCIENCE
• 影响因子: 8.4
• 作者: Forster, Matthew;Raval, Rasmita;Hodgson, Andrew
• 通讯作者: Hodgson, Andrew