| EPSRC Reference: |
GR/T23268/01 |
| Title: |
Sumulation of Ionic Materials and the Electrochemical Interface |
| Principal Investigator: |
Madden, Professor PA |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Sch of Chemistry |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 July 2005 |
Ends: |
30 September 2008 |
Value (£): |
163,126
|
| EPSRC Research Topic Classifications: |
| Electrochemical Science & Eng. |
Materials Characterisation |
|
| EPSRC Industrial Sector Classifications: |
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
The proposal is concerned with the accurate representation of phenomena which occur in ionic materials, both solid and liquid. In one branch of the proposal we seek a realistic and transferable representation of the interactions between ions and of their physical properties, such as polarizabilities an nmr shielding. The methodology seeks to use the output from ab initio (planeware DFT) calculations on condensed phases to parameterise these representations. By such means, large-scale simulations, with ab initio accuracy, of the properties and phase behaviour of complex materials become possible. This will enable the examination of these properties for materials which cannot be studied experimentally or under conditions which cannot be reached in laboratory experiments.In the second branch, we will continue a detailed examination of the electrochemical interface in molten salts. Despite its technological importance, there is no model of this interface comparable to the double-layer theory of electrolyte solutions, and we seek to characterise the properties of the melt which influence screening, transport and the formation of complex ions in the interfacial layer.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.ed.ac.uk |