| EPSRC Reference: |
GR/T27112/01 |
| Title: |
Towrds the Complete Characterisation of Simple Models of Water: Ice/Ice and Ice/Water Equilibria and Interfaces |
| Principal Investigator: |
Anwar, Professor J |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Faculty of Life Sciences |
| Organisation: |
University of Bradford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 August 2005 |
Ends: |
28 February 2009 |
Value (£): |
244,982
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| EPSRC Research Topic Classifications: |
| Chemical Structure |
Condensed Matter Physics |
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| EPSRC Industrial Sector Classifications: |
| Environment |
Pharmaceuticals and Biotechnology |
| Water |
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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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Water is a pervasive medium that is involved in almost every activity on earth including life processes and technology. Consequently, it is of considerable scientific interest, both in its pure form and with respect to its interactions with other chemical entities. In this research effort, molecular simulations of simple molecular mechanical models of water are playing a significant role in underpinning the fundamental aspects. However, whilst simulation studies using such models abound, the actual models of water are still not fully characterised. Particularly lacking is the knowledge of the ice phases and the ice/water phase boundaries. The proposed study will attempt to determine the ice/water and ice/ice phase boundaries as a function of temperature and pressure for the SPC/E and TIP5P models of water. We will also explore how the potential parameters of the water model affect the phase boundaries with a view to developing a better model of water. Further, we intend to calculate the interfacial free energies of ice/water interfaces. Knowing the major discrepancies between the phase behaviour of the water models and real water will enhance our understanding of water itself and also aid the development of better models. The proposed characterisation of the water models will also enable simulation conditions (temperature, pressure, supercooling, superheating, and concentration) to be defined more rationally leading to more efficient and better designed simulation studies.
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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.brad.ac.uk |