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Projects: Projects for Investigator
Reference Number EP/G001723/1
Title Modelling of Advanced Functional Materials using Terascale Computing
Status Completed
Energy Categories Nuclear Fission and Fusion(Nuclear Fission, Nuclear supporting technologies) 5%;
Not Energy Related 85%;
Other Power and Storage Technologies(Energy storage) 5%;
Hydrogen and Fuel Cells(Fuel Cells) 5%;
Research Types Basic and strategic applied research 100%
Science and Technology Fields PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 50%;
PHYSICAL SCIENCES AND MATHEMATICS (Metallurgy and Materials) 50%;
UKERC Cross Cutting Characterisation Not Cross-cutting 100%
Principal Investigator Professor N Harrison
No email address given
Imperial College London
Award Type Standard
Funding Source EPSRC
Start Date 01 November 2008
End Date 31 October 2013
Duration 60 months
Total Grant Value £522,507
Industrial Sectors Manufacturing
Region London
Programme Physical Sciences
Investigators Principal Investigator Professor N Harrison , Chemistry, Imperial College London (100.000%)
Web Site
Objectives Linked to Grant EP/F067496/1
Abstract High Performance Computing offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and there will be a step change in these opportunities with the advent of the HECToR facility. This proposal will build on the expertise in the UK Materials Chemistry Consortium in order to exploit this world leading facility 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 seven main thematic areas. In the first, catalysis, we will develop realistic models of several key catalytic systems including those used in auto-exhaust catalysis. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations with HECToR offer unrivalled opportunities for 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. Nano-chemistry has wide-ranging applications in both catalysis and electronics and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science is emerging as a particularly challenging and exciting field and simulations will solve problems ranging from the properties of bone-materials composites to the fundamental processes of biomineralisation. Energy materials are clearly of key importance and simulations with HECToRoffer the opportunity of rapid progress especially in the fields of fuel cells, solid state batteries and materials for nuclear reactors. The field of quantum devices poses major challenges relating to the fundamental electronic structure of materials that can be solved using the large-scale simulations that HECToR will enable.To undertake these difficult and challenging simulations we willneed computer code that is optimised for performance on the HECToR facility, 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 04/06/08