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Projects: Projects for Investigator
Reference Number EP/L000202/1
Status Completed
Energy Categories Renewable Energy Sources(Solar Energy, Photovoltaics) 5%;
Not Energy Related 80%;
Other Power and Storage Technologies(Energy storage) 5%;
Hydrogen and Fuel Cells(Fuel Cells) 5%;
Fossil Fuels: Oil Gas and Coal(Oil and Gas) 5%;
Research Types Basic and strategic applied research 100%
Science and Technology Fields PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 80%;
PHYSICAL SCIENCES AND MATHEMATICS (Computer Science and Informatics) 10%;
UKERC Cross Cutting Characterisation Not Cross-cutting 100%
Principal Investigator Professor R Catlow
No email address given
University College London
Award Type Standard
Funding Source EPSRC
Start Date 01 November 2013
End Date 31 October 2018
Duration 60 months
Total Grant Value £384,733
Industrial Sectors Chemicals
Region London
Programme NC : Infrastructure
Investigators Principal Investigator Professor R Catlow , Chemistry, University College London (99.991%)
  Other Investigator Dr GM Day , School of Chemistry, University of Southampton (0.001%)
Professor N Harrison , Chemistry, Imperial College London (0.001%)
Professor S Islam , Materials, University of Oxford (0.001%)
Dr DJ Willock , Chemistry, Cardiff University (0.001%)
Professor JH Harding , Engineering Materials, University of Sheffield (0.001%)
Dr NH De Leeuw , Chemistry, University College London (0.001%)
Dr B Slater , Chemistry, University College London (0.001%)
Dr SM Woodley , Chemistry, University College London (0.001%)
Professor A Shluger , Physics and Astronomy, University College London (0.001%)
Web Site
Abstract High End Computing (HEC) offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and the scope and power of the techniques continues to expand as the capability of the hardware grows. This project will build on the expertise in the UK Materials Chemistry High End Computing Consortium, in order to exploit the world-leading UK HEC facilities in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have eight main thematic areas. Energy materials are clearly of key importance, and simulations with HEC offer the opportunity of rapid progress both in modelling and predicting the properties of materials used in energy storage devices, including both batteries and fuel cells; and in materials employed in energy generation technologies. In catalytic science, we will develop realistic models of several key catalytic systems including those used in selective oxidation of hydrocarbons. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations are now vital in developing detailed and realistic models. Research into environmental materials is developing rapidly, and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals and the encapsulation of radioactive waste. Defect and nano-chemistry have extensive applications in both catalysis and electronics, and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science has developed into an exciting and challenging field, and simulations will provide insights into the properties of composites and the fundamental processes of biomineralisation. "Soft Matter" poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels of importance in biological systems. To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities
Publications (none)
Final Report (none)
Added to Database 16/12/13