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

Güryel, S. and Walker, M. and Geerlings, P. and De Proft, F. and Wilson, M. R. (2017) 'Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.', Physical chemistry chemical physics., 19 . pp. 12959-12969.


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.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Date accepted:28 April 2017
Date deposited:19 May 2017
Date of first online publication:28 April 2017
Date first made open access:28 April 2018

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