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Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

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Abstract

The main goal of the present work is to examine the effect of graphene layers on the structural and dynamical properties of polymer systems. We study hybrid poly(methyl methacrylate) (PMMA)/graphene interfacial systems, through detailed atomistic molecular dynamics simulations. In order to characterize the interface, various properties related to density, structure and dynamics of polymer chains are calculated, as a function of the distance from the substrate. A series of different hybrid systems, with width ranging between 2.60 and 13.35 nm, are being modeled. In addition, we compare the properties of the macromolecular chains to the properties of the corresponding bulk system at the same temperature. We observe a strong effect of graphene layers on both structure and dynamics of the PMMA chains. Furthermore, the PMMA/graphene interface is characterized by different length scales, depending on the actual property we probe: density of PMMA polymer chains is larger than the bulk value, for polymer chains close to graphene layers up to distances of about 1.0–1.5 nm. Chain conformations are perturbed for distances up to about 2–3 radius of gyration from graphene. Segmental dynamics of PMMA is much slower close to the solid layers up to about 2–3 nm. Finally, terminal-chain dynamics is slower, compared to the bulk one, up to distances of about 5–7 radius of gyration.

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Acknowledgments

The authors would like to thank Costas Galiotis, Spiros Anastasiadis, as well as, Kostas Papagelis, Giorgos Kalosakas, George Konstantinidis, and George Deligeorgis for valuable discussions. Funding was provided by the Graphene Research Center. Partially supported by the European Union’s Seventh Framework Programme (FP7-REGPOT-2009-1) Project ‘‘Archimedes Center for Modeling, Analysis and Computation’’ under Grant Agreement 245749.

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Authors and Affiliations

  1. Department of Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece

    Anastassia N. Rissanou & Vagelis Harmandaris

  2. Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110, Heraklion, Crete, Greece

    Anastassia N. Rissanou & Vagelis Harmandaris

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  1. Anastassia N. Rissanou
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Correspondence to Anastassia N. Rissanou or Vagelis Harmandaris.

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Special Issue Editors: Juan Manuel Rojo, Vasileios Koutsos

This article is part of the topical collection on Nanostructured Materials 2012

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Rissanou, A.N., Harmandaris, V. Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations. J Nanopart Res 15, 1589 (2013). https://doi.org/10.1007/s11051-013-1589-2

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