| EPSRC Reference: |
GR/K90005/01 |
| Title: |
ROPA: DERIVATION OF INTERATOMIC POTENTIALS FOR POLAR ORGANIC SOLIDS AND COMPLEXES |
| Principal Investigator: |
Roberts, Professor KJ |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Mechanical & Chemical Engineering |
| Organisation: |
Heriot-Watt University |
| Scheme: |
ROPA |
| Starts: |
01 October 1996 |
Ends: |
31 March 1998 |
Value (£): |
36,054
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| EPSRC Research Topic Classifications: |
| Electrochemical Science & Eng. |
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Summary on Grant Application Form |
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This application seeks to derive interatomic potentials for a range of organic speciality solid materials for which reliable data does not currently exist, such as halogenated materials, hydrates, solvates, complexes, etc. Computational modelling will be correlated with crystallographic and physical data together with accurate thermodynamic measurements. The proposed work would greatly improve the scope and quality of intermolecular potentials used in particle engineering modelling techniques, which in turn would allow the extension of current predictive approaches to a wider range of material systems.
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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.hw.ac.uk |