| EPSRC Reference: |
GR/L81758/01 |
| Title: |
PREDICTION OF MOLECULAR CRYSTAL STRUCTURES AND POLYMORPHISM |
| Principal Investigator: |
Price, Professor SL |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 1998 |
Ends: |
31 March 2001 |
Value (£): |
55,318
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Recently proposed methods of predicting the crystal structure of an organic molecule from its molecular structure, search for the global minimum in the lattice energy, assuming that any other low energy structures are possible polymorphs. Preliminary applications show that many molecules have a variety of alternative crystal structures within the energy range of possible polymorphs, and thus other thermodynamic, kinetic or mechanical properties determine which crystal structures are observed. This proposal seeks further understanding of the factors which determine which crystalline forms of organic molecules could be produced experimentally to give a method of predicting polymorphism. This will be done by calculating and contrasting various properties of the observed and hypothetical energy minimum structures of a range of important polymorphic molecular materials, including energetic, non-linear optic, pigment and pharmaceutical materials. This study will use exceptionally realistic models for the intermolecular forces, derived from the molecular charge density, to give confidence in the relative lattice energies and calculated properties. The phonon modes, thermodynamic and elastic properties and morphologies of the known and hypothetical structures will be contrasted, and some room temperature molecular dynamics simulations performed, in order to establish which of the lattice energy minima are likely to be found experimentally.
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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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| 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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