| EPSRC Reference: |
GR/R24937/01 |
| Title: |
Synthesis of Microporous Solids: Modelling Gel Chemistry and Nucleation |
| Principal Investigator: |
Lewis, Dr DW |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Fast Stream |
| Starts: |
26 March 2001 |
Ends: |
25 March 2004 |
Value (£): |
59,616
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| EPSRC Research Topic Classifications: |
| Chemical Synthetic Methodology |
Complex fluids & soft solids |
| Materials Synthesis & Growth |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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A computational study of the synthesis of microporous solids is proposed. These fundamental studies of aluminosilicate gel chemistry will provide clear insights into the synthesis of microporous solids leading to a deeper understanding of the chemistry of their preparation and lead, in conjunction with our other work, to the synthesis of new materials.We will study the dynamics of the gel phase and elucidate the key mechanisms by which gel species polymerise to give crystallisation nuclei. Quantum chemistry methods will be used to determine reaction barriers and mechanisms with an accurate treatments of solvation. A new methodology will then be developed to allow these reaction profiles to be included in a classical molecular dynamic simulation of the gel. Long-timescale molecular dynamic simulations will then be undertaken to study the evolution of the gel as polymerisation takes place, leading to the formation of crystallisation nuclei. A particular focus will be on the role of organic template molecules during this pre-nucleation phase and how they modify the species formed and kinetics of the initial stages of crystallisation.
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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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