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Local segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate via molecular dynamics simulations

Whitley, DM and Adolf, DB (2011) Local segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate via molecular dynamics simulations. Molecular Simulation, 38 (2). 119 - 123 . ISSN 0892-7022

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Abstract

The local segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate have been investigated via isothermal-isobaric molecular dynamics simulations. The simulation pressure was 1 atm for all systems, with all simulation temperatures being at least 150K above the polymer’s glass transition temperature. The trajectories have been analysed via autocorrelation functions (ACFs) of chord vectors spanning different number of chain backbone bonds. Inverse Laplace transformations of these ACFs using the CONTIN algorithm afforded the corresponding distribution of relaxation times (DRTs) for the simulated dynamics. All DRTs illustrated a peak on fast timescales corresponding to short length scale segmental motion and a peak at longer timescales corresponding to longer length scale relaxations. A third peak, intermediate between the fast and slow processes, appears as the relaxation of chord vectors spanning increasing number of backbone bonds is considered. The temperature dependence of the relaxation dynamics is also investigated.

Item Type: Article
Keywords: Molecular Dynamics, Simulation, Polymer Dynamics, CONTIN, PET, PBD, PP, Polyethylene Terephthalate, Polybutadiene, Polypropylene
Institution: The University of Leeds
Academic Units: The University of Leeds > Faculty of Maths and Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds)
Depositing User: Symplectic Publications
Date Deposited: 15 Dec 2011 14:44
Last Modified: 08 Feb 2013 17:36
Published Version: http://dx.doi.org/10.1080/08927022.2011.606815
Status: Published
Publisher: Taylor and Francis
Identification Number: 10.1080/08927022.2011.606815
URI: http://eprints.whiterose.ac.uk/id/eprint/43517

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