Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene

The Journal of Chemical Physics
Georgia TsolouVlasis G Mavrantzas

Abstract

The dynamics of cis-1,4-polybutadiene (cis-1,4-PB) over a wide range of temperature and pressure conditions is explored by conducting atomistic molecular dynamics (MD) simulations with a united atom model on a 32-chain C128 cis-1,4-PB system. The local or segmental dynamics is analyzed in terms of the dipole moment time autocorrelation function (DACF) of the simulated polymer and its temperature and pressure variations, for temperatures as low as 195 K and pressures as high as 3 kbars. By Fourier transforming the DACF, the dielectric spectrum, epsilon* = epsilon' + i epsilon" = epsilon*omega, is computed and the normalized epsilon"/epsilon(max)" vs omega/omega(max) plot is analyzed on the basis of the time-temperature and time-pressure superposition principles. The relative contribution of thermal energy and volume to the segmental and chain relaxation processes are also calculated and evaluated in terms of the ratio of the activation energy at constant volume to the activation energy at constant pressure, Q(V)/Q(P). Additional results for the temperature and pressure dependences of the Rouse times describing terminal relaxation in the two polymers show that, in the regime of the temperature and pressure conditions covered here...Continue Reading

References

Jul 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·R ZornU Buchenau
Oct 1, 1996·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·A ArbeB Farago
Aug 15, 1995·Physical Review. B, Condensed Matter·R D Deegan, S R Nagel
Mar 15, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A CailliauxI Goncharenko
Jun 6, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·B FrickL Willner
Oct 4, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·K Mpoukouvalas, G Floudas
Jul 13, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·R Casalini, C M Roland

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Citations

Dec 3, 2008·The Journal of Chemical Physics·Jun LiuLiqun Zhang
Oct 4, 2006·The Journal of Chemical Physics·C M RolandR Casalini
Jan 15, 2009·The Journal of Chemical Physics·D Coslovich, C M Roland
Feb 2, 2011·The Journal of Chemical Physics·D Fragiadakis, C M Roland
Jan 7, 2014·The Journal of Chemical Physics·Joanne BudzienJohn D McCoy
Aug 12, 2014·The Journal of Chemical Physics·Arno A VeldhorstThomas B Schrøder
Nov 23, 2015·The Journal of Chemical Physics·Arno A VeldhorstThomas B Schrøder
Oct 31, 2018·Physical Chemistry Chemical Physics : PCCP·K L NgaiCristian Rodríguez-Tinoco
Dec 18, 2016·The Journal of Chemical Physics·F PuosiD Leporini
Oct 10, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·W PaulG D Smith
Jan 12, 2008·The Journal of Physical Chemistry. B·D Coslovich, C M Roland

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