Publication Type |
Journal Article |
School or College |
College of Engineering |
Department |
Materials Science & Engineering |
Program |
Center for the Simulation of Accidental Fires and Explosions (C-SAFE) |
Creator |
Bedrov, Dmitro; Smith, Grant D. |
Title |
Exploration of conformational phase space in polymer melts: a comparison of parallel tempering and conventional molecular dynamics simulations |
Date |
2001 |
Description |
Parallel tempering molecular dynamics simulations have been performed for 1,4-polybutadiene polymer melts in the 323 K-473 K temperature domain at atmospheric pressure. The parallel tempering approach provides a vast improvement in the equilibration and sampling of conformational phase space for the atomistic melt chains in comparison with conventional molecular dynamics simulations even for molecular weights and temperatures considered to be routinely accessible via the latter technique. |
Type |
Text |
Publisher |
American Institute of Physics (AIP) |
Journal Title |
The Journal of Chemical Physics |
Volume |
115 |
Issue |
3 |
First Page |
1121 |
Last Page |
1124 |
DOI |
10.1063/1.1386781 |
citatation_issn |
219606 |
Subject |
Polymer melts; 1,4-polybutadiene; Conformational phase space; Parallel tempering |
Subject LCSH |
Polymer melting; Molecular dynamics -- Computer simulation |
Language |
eng |
Bibliographic Citation |
Bedrov, D., & Smith, G. D. (2001). Exploration of conformational phase space in polymer melts: a comparison of parallel tempering and conventional molecular dynamics simulations. Journal of Chemical Physics, 115(3), 1121-4. |
Rights Management |
(c)American Institute of Physics. The following article appeared in Bedrov, D., & Smith, G. D., Journal of Chemical Physics, 115(3), 2001 and may be found at http://dx.doi.org/10.1063/1.1386781. |
Format Medium |
application/pdf |
Format Extent |
80,830 bytes |
Identifier |
ir-main,7006 |
ARK |
ark:/87278/s6d79vzz |
Setname |
ir_uspace |
ID |
706272 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6d79vzz |