| EPSRC Reference: |
GR/N19229/01 |
| Title: |
MOLECULAR MODELLING STUDIES OF STRUCTURE AND DYNAMICS IN POROUS ORGANIC-INORGANIC HYBRID SOLIDS |
| Principal Investigator: |
Cox, Professor P |
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| Department: |
Sch of Pharmacy & Biomedical Sciences |
| Organisation: |
University of Portsmouth |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2000 |
Ends: |
30 September 2003 |
Value (£): |
54,304
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| EPSRC Research Topic Classifications: |
| Catalysis & Applied Catalysis |
Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
| Energy |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The aim of this work is to use molecular modelling methods to study the structure and dynamics of novel microporous organic/inorganic hybrid materials. We will model the effect of the arrangement and motion of the organic 'linings' of the internal surfaces of these solids on the mobility of adsorbed molecules. The work will focus on the study of phosphonate and dicarboxylates as well-defined solids of this kind. This work will complement a linked experimental investigation into these materials that will provide extensive structural and dynamical information on these systems, enabling the modelling approaches adopted to be validated. The results will be used to provide a physiochemical basis for the application and optimisation of these new types of materials in adsorption technologies (chromatography, natural gas storage, seperation) and choosing conditions for their use in catalytic applications. In particular we expect these solids to possess complementary properties to those of the more conventional zeolites, and consequently we are looking for novel selectivities in adsorption and catalysis.
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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.port.ac.uk |