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

Research Paper

DOI: 10.1007/s11051-013-1589-2

Cite this article as:
Rissanou, A.N. & Harmandaris, V. J Nanopart Res (2013) 15: 1589. doi:10.1007/s11051-013-1589-2
Part of the following topical collections:
  1. Nanostructured Materials 2012. Special Issue Editors: Juan Manuel Rojo, Vasileios Koutsos


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.


Graphene nanocomposites Polymer Simulations Structure Dynamics 

Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  1. 1.Department of Applied MathematicsUniversity of CreteHeraklion, CreteGreece
  2. 2.Institute of Applied and Computational Mathematics (IACM)Foundation for Research and Technology Hellas (FORTH)Heraklion, CreteGreece

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