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Nanorod Diffusion in Polymer Nanocomposites by Molecular Dynamics Simulations
journal contribution
posted on 2019-03-14, 18:48 authored by Argyrios Karatrantos, Russell J. Composto, Karen I. Winey, Nigel ClarkeNanorod diffusion
and polymer dynamics in nanocomposites were investigated
by means of molecular dynamics simulations. We show that thin nanorods
(spherocylinders) can diffuse much faster than that predicted by a
Stokes–Einstein continuum model, similar to experiments, in
the dilute nanorod regime. In entangled polymer matrices, nanorod
diffusion reaches a plateau region. Increase of the nanorod diameter
or aspect ratio (AR) slows its diffusion. The nanorod diffusion, at
long time scales, displays a non-Gaussian behavior as is depicted
by the several Gaussian peaks present in the self-part of the van
Hove function. We also show that the unentangled polymer dynamics
decreases in the nanocomposite due to the nanorods interfacial area.