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Details of Grant 

EPSRC Reference: GR/S13422/01
Title: Materials Chemistry Using Terascale Computing
Principal Investigator: Catlow, Professor R
Other Investigators:
Slater, Professor B Harrison, Professor N
Researcher Co-Investigators:
Project Partners:
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2003 Ends: 31 March 2005 Value (£): 204,847
EPSRC Research Topic Classifications:
Condensed Matter Physics Materials Characterisation
Surfaces & Interfaces
EPSRC Industrial Sector Classifications:
Chemicals No relevance to Underpinning Sectors
Manufacturing
Related Grants:
Panel History:  
Summary on Grant Application Form
We will exploit the opportunities opened up by teraflops computing to model a new range of systems and problems of prominence in the field of materials chemistry, the complexity of which has hitherto prevented realistic simulation. Our study will be built round the use of large scale interatomic potential based simulations and electronic structure methods (employing both cluster and periodic technology); and will employ codes optimised by our consortium and others for use on MPP high performance computers. Our applications programme will emphasise five themes: first, reactivity and catalysis, where a major thrust will be the identification of transition states in complex reactions on surfaces and in microporous materials; secondly, surface and interfacial science, with emphasis on multicomponent, multiphase systems of industrial importance; thirdly, nucleation and crystal growth of framework, catalytic materials, pharmaceutical crystals and clathrate hydrates; fourthly, nanotechnology, in particular the properties of nanoparticles in confined conditions, and self assembly of nanoparticles; and finally, defect and transport properties of complex materials. All simulation studies will be coupled with experimental work, both in the UK and abroad.
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Organisation Website: http://www.rigb.org