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

点击翻译按钮获取中文摘要

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.