| EPSRC Reference: |
GR/L35775/01 |
| Title: |
USE OF NEUTRON & ADVANCED COMPUTATIONAL TECHNIQUESIN STUDY OF HYDROGEN BONDING IN ICES, WATER & CLATHRATE |
| Principal Investigator: |
Li, Dr J |
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| Department: |
Physics |
| Organisation: |
UMIST |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
07 January 1997 |
Ends: |
06 January 2000 |
Value (£): |
6,848
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Summary on Grant Application Form |
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This proposal originates in our rent 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 type of H-bonds is about 1:2 and is too large to be explained by any classical considerations. Our preliminary ab initio quantum mechanical calculations 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 dynamics 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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