| EPSRC Reference: |
GR/R58673/01 |
| Title: |
Simulation Of Glassy State Relaxations in Polymers. |
| Principal Investigator: |
Davies, Dr G |
| Other Investigators: |
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| Department: |
Physics and Astronomy |
| Organisation: |
University of Leeds |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
18 February 2002 |
Ends: |
17 March 2005 |
Value (£): |
232,906
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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Glassy state relaxations in polymers occur on time scales too long for simulation by direct molecular dynamics techniques. This work will develop and compare different techniques for the study of such relaxations with particular reference to side group rotation and to backbone conformational changes in linear polymers. The 'quasi static' technique in which a system is successive values which take the system over an energy barrier and the umbrella sampling technique in which molefular dynamics are performed in the presence of a forcing potential are readily applicable to side group rotation. For linear polymers, however, the approapriate transition co-ordinate is not obvious. Forcing techniques based on normal co-ordinate analysis of short sections of chain will therefore be developed. in addition, the use of a new transition state search routine which does not require evaluation of the Hessian and is hence applicable to large systems will be investigated. The distribution of energy barriers for relaxation will result and this will be compared with experimental results derived from dielectric or other data. If a rapid method of identifying transition states is identified then this may form the basis of global update Monte-Carlo moves for equilibriation in the glassy state.
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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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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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| Further Information: |
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| Organisation Website: |
http://www.leeds.ac.uk |