| EPSRC Reference: |
GR/R81510/01 |
| Title: |
A Computer Simulation Study of External Zeolite Surfaces |
| Principal Investigator: |
Slater, Professor B |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Davy Faraday Research Laboratory |
| Organisation: |
Royal Institution of Great Britain |
| Scheme: |
Fast Stream |
| Starts: |
31 December 2002 |
Ends: |
29 June 2004 |
Value (£): |
62,053
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| EPSRC Research Topic Classifications: |
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The characterisation of zeolite surfaces is a major challenge to current experimental techniques and yet deriving accurate surface structural data is of crucial technological importance and to our understanding of molecular transport, crystal growth and manipulation of pore mouth chemistry. This project focuses upon the usage of classical computer simulation techniques to construct accurate and realistic models of zeolite surfaces. Firstly, sophisticated models will be developed to determine the zeolite Y surface step and kink site structures, which will provide important energetic data for the interpretation of observed crystal growth rates. Using benzene to probe the absorption energetics of the surface and the transport barriers at apertures in the step and kink sites will facilitate a comprehensive interpretation of the adsorption behaviour for a real zeolite surface. Finally, investigation of the most morphologically important surfaces of silicalite will be undertaken, where experimental images of the surface structure have yet to be presented in the open literature. The findings of the project will be of fundamental importance to zeolite science and will provide a microscopic understanding of molecular transport at zeolite interfaces.
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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 |