| EPSRC Reference: |
GR/K54717/02 |
| Title: |
USE OF NEUTRON/ADVANCED COMPUTATIONAL TECHNIQUES IN TH STUDY OF HYDROGEN BONDING IN ICES, WATER AND HYDRATES |
| Principal Investigator: |
Li, Dr J |
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| Department: |
Physics |
| Organisation: |
UMIST |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 1996 |
Ends: |
28 February 1999 |
Value (£): |
108,716
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Summary on Grant Application Form |
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Water/ice is one of the most studied and least understood of materials. The lack of progress in this field is largely due to our poor understanding of the H-bond interaction. This proposal originates in our recent discovery of two distinct types of H-bonds in various phases of ice. These H-bonds are differentiated by the local proton configurations or by dipole arrangements of adjacent molecules. The ratio of forece 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 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 lattic 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 of water in biological systems. The work is original and is of enormous interest to a large segment of the scientific community for which the properties of water are 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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