| EPSRC Reference: |
GR/S30290/01 |
| Title: |
Atomistic simulations of liquid crystals and the design of new crystalline materials for the 21st century |
| Principal Investigator: |
Wilson, Professor MR |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
12 January 2004 |
Ends: |
11 January 2007 |
Value (£): |
73,059
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| EPSRC Research Topic Classifications: |
| Chemical Structure |
Co-ordination Chemistry |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| Electronics |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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The research will involve state-of-the-art molecular dynamics simulations of liquid crystalline materials at a fully atomistic level, and provide predictions for key materials properties (rotational viscosities and flexoelectric coefficients) in the liquid crystal phase. The simulations will use accurate force fields to describe the liquid crystal molecules, which will be developed from a combination of ab intio quantum mechanical calculations and Monte Carlo/molecular dynamics studies of mesogenic fragment molecules. The studies will develop and test parallel tempering methods to speed up the slow equilibration times that exist for liquid crystal phases, using Hamiltonian softening as a technique to improve phase space sampling. Rotational viscosities will be calculated using equilibrium (EMD) and non-equlibrium molecular dynamics (NEMD) methods. In the EMD case, the rotational viscosity will be calculated from the angular correlation function of the liquid crystalline director. In the NEMD case, the liquid crystals will be coupled to an external orienting field and the rotational viscosity will be obtained by monitoring relaxation of the liquid crystalline director. The first atomistic prediction for flexoelectric coefficents will be carried out using calculations of the polarization and orientational stress tensor in the nematic phase.
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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 |
| Summary |
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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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| Project URL: |
http://www.dur.ac.uk/mark.wilson/grants/GR-S30290-01_report.doc |
| Further Information: |
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| Organisation Website: |
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