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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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Publication details

The article was received on 12 Apr 2019, accepted on 11 Jul 2019 and first published on 11 Jul 2019


Article type: Paper
DOI: 10.1039/C9CP02074H
Phys. Chem. Chem. Phys., 2019, Advance Article

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    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, Advance Article , DOI: 10.1039/C9CP02074H

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