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

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

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.

Publications

10 25 50
 
Description A better understanding of the structure and properties of water at interfaces and new computer simulation methodology.
Exploitation Route The improved computer algorithms developed are being used by many research groups around the world.
Sectors Aerospace, Defence and Marine,Education,Energy,Environment

URL http://www.chem.ucl.ac.uk/ice
 
Description Research presented at Royal Society (2010) exhibition and BigBang Fair (2011). Amongst other things ipod/iphone/ipad education game developed now available on iTunes ("waterfall")
First Year Of Impact 2010
Sector Leisure Activities, including Sports, Recreation and Tourism,Culture, Heritage, Museums and Collections
Impact Types Cultural,Societal

 
Description ERC Consolidator Grant
Amount € 1,000,000 (EUR)
Organisation European Research Council (ERC) 
Sector Public
Country European Union (EU)
Start 04/2014 
End 03/2019
 
Description Royal Society Wolfs Merit Award
Amount £75,000 (GBP)
Organisation The Royal Society 
Sector Academic/University
Country United Kingdom
Start 04/2012 
End 03/2017
 
Description Royal Society Summer Science Exhibition 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Schools
Results and Impact An exhibition on research related to water at UCL aimed at children and the general public
Year(s) Of Engagement Activity 2010