| EPSRC Reference: |
GR/K57121/01 |
| Title: |
AB INITIO QUANTUM MECHANICAL CALCULATIONS OF HYDROGEN BONDING IN ICE |
| Principal Investigator: |
Li, Dr J |
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| Department: |
Pure and Applied Physics |
| Organisation: |
University of Salford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 July 1995 |
Ends: |
30 September 1995 |
Value (£): |
1,444
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Summary on Grant Application Form |
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Water/ice is one of the most studied and least understood material. The lack of progress in this field is largely due to our poor understanding of the H-bond interaction. This proposal originates from our recent discovery of two distinct types of H-bonds in ices which are differentiated by the local proton configurations or by dipole arrangements of adjacent molecules. The ratio of the force constants associated with these two types of H-bonds is about 1:2 and is too large to be explained by any classical considerations. Our preliminary ab initio quantum mechanical calcuations show a large cooperative effect due to different dipole configurations of adjacent molecules. In this proposal, we combine the uses of quantum mechanics, molecular dynamics and lattice dynamic calculations with neutron scattering data in extensions of our investigations of the two types of H-bonds in solid and liquid water clathrates and water in biological systems. The work is original, and is of enormous interest to a large segment of the scientific community for which water is important.
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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.salford.ac.uk |