| EPSRC Reference: |
GR/S43054/01 |
| Title: |
HPC development project: parallel programs for the simulation of complex fluids |
| Principal Investigator: |
Wilson, Professor MR |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 November 2003 |
Ends: |
31 October 2004 |
Value (£): |
45,327
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| EPSRC Research Topic Classifications: |
| Chemical Structure |
Condensed Matter Physics |
| Materials Characterisation |
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Summary on Grant Application Form |
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This proposal seeks a one year PDRA and computer time to develop state-of-the-art molecular dynamics and Monte Carlo simulation codes on the new HPC(X) facility and to carry out a trial study. The programs will be designed to provide efficient parallelisation across the full machine, using new techniques to speed up equilibration and phase space sampling. Both programs will combine powerful parallelisation methods. In the case of the molecular dynamics work, domain decomposition and parallel tempering methods will be combined. In the case of the Monte Carlo program, a parallel configurational bias algorithm will be combined with parallel tempering, domain decomposition and replicated data techniques. As a result of the proposal two powerful and complementary simulation programs will be made available to the UK HPC community. The programs will allow the efficient study of many complex fluids, including liquid crystals, polymers, polyphilic and amphiphilic molecules and liquid mixtures at length scales ranging from coarse-grained to atomistic. The new molecular dynamics program will be used to carry out a state-of-the-art study of the phase behaviour of a carbosilane liquid crystalline dendrimer using a coarse-grained model, combining both spherical and anisotropic potentials.
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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: |
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