| EPSRC Reference: |
GR/R60164/01 |
| Title: |
A new parallel program for Monte Carlo simulation of small molecules, liquid crystals, polymers and dendrimers |
| Principal Investigator: |
Wilson, Professor MR |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
17 November 2001 |
Ends: |
16 November 2003 |
Value (£): |
110,119
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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A state-of-the-art parallel molecular Monte Carlo program will be developed that incorporates the following features, a) commonly used anisotropic potentials - Gay-Berne, soft repulsive spherocylinder and hard spherocylinder solvents; b) standard molecular mechanics-type force fields and site-site multipoles with long range contributions to the energy; c) normal and twisted periodic boundary conditons for simulation of molecular fluids in the NVT, NpT and Gibbs ensembles; d) internal coordinate Monte Carlo moves including concerted moves of several dihedral angles, crankshaft MC moves, conventional configurational-bias (CB) Monte-Carlo methods, and advanced CB methods including rebridging Monte Carlo and self-adapting fixed-endpoint configurational-bias (SAFE-CBMC).The program will be suitable for the simulation of small molecule fluids, polymer melts, amphiphilic polymers, liquid crystal dendrimers, chiral molecules in twisted nematic fluids and liquid crystal phases, and used extensively in a range of applications in Durham and in other research groups in the UK.Crucially, the program will be designed from scratch to be suitable for use on the next generation of parallel distributed memory computers.
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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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