| EPSRC Reference: |
GR/M21676/01 |
| Title: |
COMPUTER SIMULATION OF LIQUID CRYSTAL PHASES USING ATOMISTIC POTENTIALS |
| Principal Investigator: |
Wilson, Professor MR |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Chemistry |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 1999 |
Ends: |
30 September 2002 |
Value (£): |
61,934
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
| Chemicals |
Electronics |
| No relevance to Underpinning Sectors |
|
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
Molecular dynamics simulations of liquid crystal systems will be carried out using atomistic potentials to model detailed molecular structure. Two basic models will be used. In model 1, molecules will be represented by Lennard-Jones 12:6 united-atoms. In model 2, molecules will be composed of Gay-Berne particles and Lennard-Jones sites. Both models will use data from large scale density functional theory calculations to determine intramolecular potentials. Model 1 will be used to determine accurate data for structural and dynamical properties of molecules in nematic liquid crystals, and to produce the first accurate predictions for elastic constants of a realistic representation of a nematic phase. Model 2 will be used to carry out the first stimulations of a surface-stabilised smectic-C* liquid crystal in a slab sandwiched between two surfaces, and provide measurements of the temperature dependence of the spontaneous polarisation. Stimulations of a chiral dopant molecule in a Gay-Berne solvent will also be carried out. These calculations will be used to study the remarkable phenomenon of temperature-induced twist inversion, and provide reliable predictions for the helical twisting power of chiral dopants.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
|