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Details of Grant 

EPSRC Reference: GR/S84415/01
Title: Simulation on the Edge
Principal Investigator: Parker, Professor SC
Other Investigators:
Oliver, Dr P Grimes, Professor RW Willock, Dr DJ
Islam, Professor MS Harding, Professor J Allan, Professor NL
Jackson, Dr RA De Leeuw, Professor NH Sayle, Dr DC
Lewis, Dr DW Purton, Dr J
Researcher Co-Investigators:
Project Partners:
Curtin University Trinity College Dublin
Department: Chemistry
Organisation: University of Bath
Scheme: Standard Research (Pre-FEC)
Starts: 16 February 2005 Ends: 15 February 2008 Value (£): 522,535
EPSRC Research Topic Classifications:
Biomaterials Materials Characterisation
Materials Synthesis & Growth
EPSRC Industrial Sector Classifications:
Aerospace, Defence and Marine Chemicals
Electronics Manufacturing
Related Grants:
Panel History:  
Summary on Grant Application Form
Ceramic oxides have great commercial potential in an extensive range of products. In many applications, particularly those in nanoscience and nanotechnology, the interface is unavoidable. A nanoparticle with 1000 atoms has at least 10% of the atoms at the surface. This underestimates the importance of interfaces. Relaxation and restructuring can extend to a depth of several layers; the length-scale for electrostatic effects can be nanometres if not more. Most solid-state chemistry either happens at interfaces or creates them. Since interfaces are inevitable, can we take advantage of them - can interfaces be designed for specific purposes? Examples from biology suggest that this is indeed possible. However design implies control and, for control to be effective, understanding is essential. The complexity of interfaces can only be understood by a combination of experiment and simulation. This proposal will build a network of researchers with complementary interests who will develop and apply new simulation techniques to interfaces. Building on our previous successful collaboration as a group, we are requesting funding for a computer cluster to perform cutting edge research in this area of computational solid state chemistry.
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Organisation Website: http://www.bath.ac.uk