| EPSRC Reference: |
GR/N20836/01 |
| Title: |
UNDERSTANDING OXIDE SURFACE-AQUEOUS SOLUTION INTERFACES VIA FIRST-PRINCIPLES COMPUTER SIMULATIONS |
| Principal Investigator: |
Lindan, Dr P |
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| Department: |
Sch of Physical Sciences |
| Organisation: |
University of Kent |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 July 2001 |
Ends: |
30 June 2004 |
Value (£): |
129,361
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The basic physics & chemistry of interfaces between aqueous solutions and oxides will be computed from first principles. We anticipate new fundamental insights into surface hydroxylation and the microscopic character of surface complexes. By understanding the processes which govern the adsorption and desorption of solutes our research will illuminate a diversity of problems in numerous fields including electrochemistry, heterogeneous catalysis, gas sensing, mineral and soil science, geochemistry, corrosion and tribology. Processes at oxide - solution interfaces are inherently complex and difficult to unravel by experiment alone. The unique contribution of a first-principles approach is accurate microscopic detail not accessible by other means. This allows us to identify the key mechanisms which underlie interfacial processes. Therefore, a major contribution of the proposed work will be the assistance it will provide in interpretation of experimental data. On the technological front, there are excellent prospects for stimulating improvements in processes that rely on electrochemical theories and measurements. Finally, the core first-principles methodologies developed here will reach the UK scientific community through the widespread distribution of the CASTEP code. We believe this project will open up a new, challenging and strategically important field for first-principles research.
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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 |
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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.kent.ac.uk |