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 |
Smith, Grant D.; Borodin, Oleg |
Other Author |
Paul, Wolfgang |
Title |
Molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt |
Date |
2002 |
Description |
We have carried out atomistic molecular dynamics simulations of a melt of 1,4-poly(butadiene) from temperatures well above the experimentally observed merging of the primary a process and secondary b process down to temperatures approaching the experimentally observed bifurcation temperature. The relaxation strength and maximum loss frequency and its temperature dependence for the combined a-b dielectric relaxation process from simulations were in good agreement with experiment. The maximum loss frequency, melt viscosity, chain normal-mode relaxation times and torsional autocorrelation times were found to exhibit nearly identical non-Arrhenius temperature dependencies well represented by a Vogel-Fulcher fit with parameters in good agreement with experimental values obtained from dielectric and viscosity measurements. |
Type |
Text |
Publisher |
American Institute of Physics (AIP) |
Journal Title |
The Journal of Chemical Physics |
Volume |
117 |
Issue |
22 |
First Page |
10350 |
Last Page |
10359 |
DOI |
10.1063/1.1518684 |
citatation_issn |
219606 |
Subject |
Polymer melts; 1,4-polybutadiene; Chain dynamics; Conformational dynamics |
Subject LCSH |
Dielectric relaxation; Polymer melting; Molecular dynamics -- Computer simulation |
Language |
eng |
Bibliographic Citation |
Smith, G. D., Borodin, O., & Paul, W. (2002). Molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt. Journal of Chemical Physics, 117(22), 10350-9. |
Rights Management |
(c)American Institute of Physics. The following article appeared in Smith, G. D., Borodin, O., & Paul, W., Journal of Chemical Physics, 117(22), 2002. and may be found at http://dx.doi.org/10.1063/1.1518684. |
Format Medium |
application/pdf |
Format Extent |
164,333 bytes |
Identifier |
ir-main,6996 |
ARK |
ark:/87278/s6s4795n |
Setname |
ir_uspace |
ID |
703072 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6s4795n |