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
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Keywords: | Molecular Dynamics, Simulation, Polymer Dynamics, CONTIN, PET, PBD, PP, Polyethylene Terephthalate, Polybutadiene, Polypropylene |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 15 Dec 2011 14:44 |
Last Modified: | 04 Nov 2016 02:43 |
Published Version: | http://dx.doi.org/10.1080/08927022.2011.606815 |
Status: | Published |
Publisher: | Taylor and Francis |
Identification Number: | 10.1080/08927022.2011.606815 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:43517 |