| EPSRC Reference: |
GR/N23837/01 |
| Title: |
(ROPA) SIMULATION STUDIES OF CONFINED IONIC SYSTEMS |
| Principal Investigator: |
quirke, Professor N |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
Imperial College London |
| Scheme: |
ROPA |
| Starts: |
01 December 2000 |
Ends: |
31 March 2002 |
Value (£): |
59,373
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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Summary on Grant Application Form |
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The ultimate goal of this project is to explore the possibilities of extending a non-equilibrium molecular dynamics (NEMD) method, developed in this laboratory, to the study of ion transport in confined aqueous solutions. A preliminary step is to establish a viable grand ensemble Monte Carlo simulation procedure for of ions in confined spaces, with explicitly modelled water molecules, since this is a necessary part of the NEMD technique. A by-product will be data on equilibrium partitioning (adsorption from solution). Equilibrium molecular dynamics simulations will also be made. No simulations of this type have been reported to our knowledge.
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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.imperial.ac.uk |