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Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites

Güryel, S.; Walker, M.; Geerlings, P.; De Proft, F.; Wilson, M.R.

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites Thumbnail


Authors

S. Güryel

M. Walker

P. Geerlings

F. De Proft



Abstract

The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and polyvinylidene fluoride (PVDF). The structure of the polymer chains at the graphene surface has been investigated and characterized by pair correlation functions (PCF), g(r), g(θ) and g(r,θ). In addition, the influence of the temperature on the graphene/polymer interactions has been analysed for each of the three polymer/graphene nanocomposite systems. The results indicate that graphene induces order in both the PE and PVDF systems by providing a nucleation site for crystallisation, steering the growth of oligomer crystals according to the orientation of the graphene sheet, whereas the PS system remains disordered in the presence of graphene. The overall results are in line with the findings in a recent quantumchemical study by some of the present authors.

Journal Article Type Article
Acceptance Date Apr 28, 2017
Online Publication Date Apr 28, 2017
Publication Date Apr 28, 2017
Deposit Date May 18, 2017
Publicly Available Date Apr 28, 2018
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 19
Pages 12959-12969
DOI https://doi.org/10.1039/c7cp01552f
Public URL https://durham-repository.worktribe.com/output/1357993

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