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

没有比水更重要的分子了。然而，令人惊讶的是，人们对它如何与固体表面相互作用知之甚少，特别是在最重要的原子水平上。尽管存在广泛的普遍关注和令人信服的环境和经济激励措施，但情况的确如此。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、所谓的纳米机器的运行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，用来填补这一关键的知识鸿沟，并获得对水-固界面性质的前所未有的理解。新的量子力学、分子力学和统计力学技术将被开发和应用于探测水-固界面的性质，并使第一次准确和可靠地预测水-固界面的结构和热力学成为可能。通过获得原子水平的洞察，我们的目标是确定固体的结构、溶解性和电子特征如何协同作用使表面疏水或亲水，并确定基本物理过程的机制，如云中的冰核和盐溶。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伙伴的密切互动，它将有助于建设欧洲研究区，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，解决我们对水-固界面的缺乏理解是至关重要的。这个项目将帮助欧洲发挥带头作用。

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.