| EPSRC Reference: |
GR/R00142/01 |
| Title: |
(Ropa) Modelling the Structure and Reactivity of Near-And Super-Critical Water |
| Principal Investigator: |
Hillier, Professor I |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
Victoria University of Manchester, The |
| Scheme: |
ROPA |
| Starts: |
31 August 2001 |
Ends: |
30 August 2003 |
Value (£): |
133,153
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| Chemicals |
Pharmaceuticals and Biotechnology |
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Summary on Grant Application Form |
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The reliable modelling of chemical processes in near-critical water is a major challenge. Quantum mechanics (QM) must be used for short-range solute-water interactions but one must also include the large fluctuations in density and dielectric constant present in all near-critical fluids. We aim to develop a novel reaction field that includes the effects of these fluctuations. We will also develop improved QM/MM (molecular mechanical) methods which treat the solute and the first solvating shell of water quantum mechanically. Applications will include a study of the ionic product, Kw, and the dehydration of tert-butanol to isobutylene.
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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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