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Details of Grant 

EPSRC Reference: GR/R57584/01
Title: Ionic Materials: Computer Simulation Studies
Principal Investigator: Madden, Professor PA
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Foreign Academic Institution University of Exeter
Department: Oxford Chemistry
Organisation: University of Oxford
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2001 Ends: 30 September 2004 Value (£): 179,575
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
Chemicals No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The research will involve electronic structure calculations for the further development of the AIM simulation method to oxides and also to develop a model for the dependence of the nuclear quadrupole coupling constant on the local co-ordination environment. Computer simulation studies will be usedto probe the structure and properties of molten salts as interfaces and also the effect of particle size on surface structure and on phase transformations in ionic nanoparticles.
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Further Information:  
Organisation Website: http://www.ox.ac.uk