| EPSRC Reference: |
GR/M94199/01 |
| Title: |
FIRST PRINCIPLES INVESTIGATION OF MOLECULAR CRYSTALS UNDER PRESSURE |
| Principal Investigator: |
Clark, Professor SJ |
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| Department: |
Physics |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 February 2000 |
Ends: |
31 October 2003 |
Value (£): |
55,597
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Accurate ab initio molecular dynamics calculations will be carried out on molecular crystals in order to compute their geometric and electronic structures. We will use density functional methods with a plane wave basis set which we have already show that it can be used to predict reliable properties of the materials under investigation. Of interest will be the response to pressure of the monoalcohol and carboxylic acid homologous series. The motive for performing crystallographic studies on very simple systems such as these is that they reveal structural properties that are applicable to a whole class of compound and there are few compounds as familiar as the simple organic acids and alcohols. In particular, we will investigate the response to pressure of the hydrogen bond networks of these molecules and also in fluorine substituted monoalcohols and small organic acids. The aim of this study is to explain the underlying physical principles which cause either crystallisation or vitrification in these molecular crystals.
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Key Findings |
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Potential use in non-academic contexts |
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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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| 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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