| EPSRC Reference: |
GR/S41562/01 |
| Title: |
Atomistic simulation of processes leading to greener chemistry |
| Principal Investigator: |
Kohanoff, Professor J |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Sch of Mathematics and Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
17 October 2003 |
Ends: |
31 March 2005 |
Value (£): |
196,543
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| Energy |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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We shall extend the use of atomistic computer simulation to problems of particular interest to the ionic liquids community. The first line of research involve: understanding of the influence of ionic solvents on reaction pathways and rates. The second line of research concerns the role of ionic liquids as charge screening media in Dye sensitized Nanocrystalline Solar Cells (DYSC).We shall extend hybrid quantum/classical simulation codes for the reaction pathway problem, and explore the methods of characterising the solvation of the transition state and the reaction path. To investigate the charge screening we shall simulate ionic liquids between positive and negatively charged ceramic slabs. In the longer run we hope to investigate further aspects of the electron transfer process.
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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.qub.ac.uk |