| EPSRC Reference: |
GR/K41625/01 |
| Title: |
A CONSORTIUM FOR MPP SUPERCOMPUTING IN MATERIALS CHEMISTRY |
| Principal Investigator: |
Catlow, Professor R |
| Other Investigators: |
| Islam, Professor MS |
Harris, Professor KDM |
Clarke, Professor J |
| Hillier, Professor I |
Allan, Dr N |
Jackson, Dr RA |
| Leslie, Dr M |
Turpin, Dr M |
Allan, Professor NL |
| Mackrodt, Dr W |
Harker, Professor A |
Gillan, Professor M |
| Rodger, Dr R |
Price, Professor D |
Parker, Professor SC |
| Gale, Dr J |
Saunders, Dr V |
Corish, Professor J |
| Carr, Dr S |
Tildesley, Professor D |
Price, Professor SL |
| Harding, Professor J |
Rodger, Professor PM |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Davy Faraday Research Laboratory |
| Organisation: |
Royal Institution of Great Britain |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 November 1994 |
Ends: |
31 December 1996 |
Value (£): |
93,837
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| Panel History: |
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Summary on Grant Application Form |
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The consortium will develop and apply computer simulation and electronic structure techniques to the study of key problems in the study of complex materials. Development and applications will focus on the codes DL, POLY, PHONON, MARVIN, CRYSTAL and EMBED. The scientific priorities will be the prediction of complex structures, the calculation of free energies, long time scale MD simulations, MD studies of friction and wear, sorption and diffusion on surfaces and electronic structure calculations on oxides in silicates.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.rigb.org |