Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00079 : Local segmental dynamics of cis-1,4-polybutadiene, polypropylene, and polyethylene terephthalate via molecular dynamics simulations
Author:
NPT molecular dynamics simulations of cis-1,4-polybutadiene,
polypropylene, and polyethylene terephthalate have been
performed. The simulation pressure was 1 atmosphere for all
systems, with all simulation temperatures being well above each
polymer's glass transition temperature. The trajectories have
been analysed via autocorrelation functions (ACFs) of chord
vectors spanning different numbers of chain backbone bonds.
Inverse Laplace transformations of these ACFs using the CONTIN
algorithm afforded the corresponding distributions of relaxation
times (DRTs) for the simulated dynamics. All DRTs illustrated a
peak on fast time scales corresponding to short length scale
segmental motion and a peak at longer time scales corresponding
to longer length scale relaxations. An intermediate peak between
the fast and slow peaks appears as the relaxation dynamics of
longer chord vectors are analysed. The temperature dependence of
the relaxation dynamics has also been investigated.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.79
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