MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Completed

Renewable Energy Sources(Solar Energy, Photovoltaics)
Not Energy Related
Other Power and Storage Technologies(Energy storage)
Hydrogen and Fuel Cells(Fuel Cells)
Fossil Fuels: Oil Gas and Coal(Oil and Gas)

Basic and strategic applied research

PHYSICAL SCIENCES AND MATHEMATICS (Chemistry)
PHYSICAL SCIENCES AND MATHEMATICS (Applied Mathematics)
PHYSICAL SCIENCES AND MATHEMATICS (Computer Science and Informatics)

Not Cross-cutting

Professor R Catlow
Chemistry
University College London

Standard

EPSRC

01 November 2013

31 October 2018

60 months

£384,733

Materials sciences

London

NC : Infrastructure

Professor R Catlow, Chemistry, University College London

Dr GM Day, School of Chemistry, University of Southampton
Dr NH De Leeuw, Chemistry, University College London
Professor JH Harding, Engineering Materials, University of Sheffield
Professor N Harrison, Chemistry, Imperial College London
Professor S Islam, Materials, University of Oxford
Professor A Shluger, Physics and Astronomy, University College London
Dr B Slater, Chemistry, University College London
Dr DJ Willock, Chemistry, Cardiff University
Dr SM Woodley, Chemistry, University College London

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

16/12/13