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Issue 43, 2019
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Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

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Abstract

The dynamical behavior of nanographene sheets dispersed in polymer matrices is investigated through united-atom molecular dynamics simulations. The Brownian motion of the sheet and the anisotropy in its translational and orientational diffusion are the topics of the current study. Different polymer matrices and pristine and functionalized graphene constitute various nanocomposite systems. Interactions between the nanographene flake and the matrix determine the dynamics of the systems. The dynamics is reduced in polyethylene oxide compared to polyethylene matrix, whereas carboxylated sheets move considerably slower than the pristine nanographene in any matrix. Diffusion is anisotropic for short times, while it becomes isotropic in the long time limit. The in-plane motion of the nanographene sheet is faster than the out-of-plane component, in agreement with the diffusion of perfectly oblate ellipsoids. In functionalized graphene, the anisotropy is suppressed. By exploring the temperature effect on both the nanographene sheet and polymer close to the surface, indications for coupling in the motion of the two components are revealed. The strong effect of edge functional groups on the dynamics can be used as a way to control the Brownian motion of nanographene sheets in polymer nanocomposites and consequently tailor the properties of the materials.

Graphical abstract: Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

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Supplementary files

Article information


Submitted
12 Apr 2019
Accepted
11 Jul 2019
First published
11 Jul 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 23843-23854
Article type
Paper

Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

A. N. Rissanou, P. Bačová and V. Harmandaris, Phys. Chem. Chem. Phys., 2019, 21, 23843
DOI: 10.1039/C9CP02074H

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