| EPSRC Reference: |
GR/R39870/01 |
| Title: |
Systematic enumeration of crystalline networks: the complete database of possible molecular sieve structures. |
| Principal Investigator: |
Bell, Dr R |
| Other Investigators: |
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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 October 2001 |
Ends: |
30 September 2003 |
Value (£): |
95,799
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| EPSRC Research Topic Classifications: |
| Materials Synthesis & Growth |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| Pharmaceuticals and Biotechnology |
No relevance to Underpinning Sectors |
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| Panel History: |
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Summary on Grant Application Form |
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Support is requested for a computational project aimed at producing the complete library of hypothetical zeolite frameworks, in the form of a search database of well-characterised structures. From the results of mathematical tiling theory, atomistic modelling methods will allow accurate models of frameworks to be built, and key properties relating to structure and sorption to be simulated.Together with the known zeolite structures, the database will provide a unique opportunity to examine correlations between structural parameters ar the various simulated quantities. We also propose a novel method of structural characterisation based on analysis of internal wid shape.The project will be of immense benefit to those working in the fields of catalysis, sorption and ion-exchange, and synthesis of microporous materials enabling candidate structures for synthesis to be selected on the basis of their predicted properties, as well as affording a deeper insight into structure/activity relationships in microporous materials.
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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 |