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.
Organisations
Publications
Klimeš J
(2010)
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
in Journal of physics. Condensed matter : an Institute of Physics journal
Carrasco J
(2009)
A one-dimensional ice structure built from pentagons.
in Nature materials
Liu L
(2008)
Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics.
in Journal of the American Chemical Society
Davidson E
(2010)
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)
in Physical Review B
Michaelides A
(2007)
Ice nanoclusters at hydrophobic metal surfaces.
in Nature materials
Li X
(2012)
Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
in Physical Review B
Carrasco J
(2014)
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.
in The Journal of chemical physics
Klimeš J
(2012)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
in The Journal of chemical physics
Hu X
(2010)
The kaolinite (001) polar basal plane
in Surface Science
Carrasco J
(2013)
The role of van der Waals forces in water adsorption on metals.
in The Journal of chemical physics
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 | Belgium |
Start | 03/2014 |
End | 03/2019 |
Description | Royal Society Wolfs Merit Award |
Amount | £75,000 (GBP) |
Organisation | The Royal Society |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 03/2012 |
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 |