Next Article in Journal
Facile Synthesis of Well-Defined MDMO-PPV Containing (Tri)Block—Copolymers via Controlled Radical Polymerization and CuAAC Conjugation
Next Article in Special Issue
Study on the Effect of Silanization and Improvement in the Tensile Behavior of Graphene-Chitosan-Composite
Previous Article in Journal
Characterization and Properties of Hydrogels Made from Neutral Soluble Chitosans
Previous Article in Special Issue
Effects of Graphene Nanoplatelets and Reduced Graphene Oxide on Poly(lactic acid) and Plasticized Poly(lactic acid): A Comparative Study
Article Menu

Export Article

Open AccessArticle
Polymers 2015, 7(3), 390-417; doi:10.3390/polym7030390

Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations

1
Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), Heraklion GR-71110, Crete, Greece
2
Department of Mathematics and Applied Mathematics, University of Crete, Heraklion GR-71409, Crete, Greece
3
Department of Materials Science and Technology, University of Crete, Heraklion GR-71003, Crete, Greece
These authors contributed equally to this work.
*
Authors to whom correspondence should be addressed.
Academic Editor: Joong Hee Lee
Received: 28 November 2014 / Accepted: 9 February 2015 / Published: 23 February 2015
(This article belongs to the Special Issue Graphene-based Polymer Composites)
View Full-Text   |   Download PDF [1350 KB, uploaded 26 February 2015]   |  

Abstract

Detailed atomistic (united atoms) molecular dynamics simulations of several graphene based polymer (polyethylene, PE) nanocomposite systems have been performed. Systems with graphene sheets of different sizes have been simulated at the same graphene concentration (~3%). In addition, a periodic graphene layer (“infinite sheet”) has been studied. Results concerning structural and dynamical properties of PE chains are presented for the various systems and compared to data from a corresponding bulk system. The final properties of the material are the result of a complex effect of the graphene’s sheet size, mobility and fluctuations. A detailed investigation of density, structure and dynamics of the hybrid systems has been conducted. Particular emphasis has been given in spatial heterogeneities due to the PE/graphene interfaces, which were studied through a detailed analysis based on radial distances form the graphene’s center-of-mass. Chain segmental dynamics is found to be slower, compared to the bulk one, at the PE/graphene interface by a factor of 5 to 10. Furthermore, an analysis on the graphene sheets characteristics is presented in terms of conformational properties (i.e., wrinkling) and mobility. View Full-Text
Keywords: molecular dynamics simulations; nanocomposites; graphene size; structural and dynamical properties of polymer; wrinkling of graphene molecular dynamics simulations; nanocomposites; graphene size; structural and dynamical properties of polymer; wrinkling of graphene
Figures

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Rissanou, A.N.; Power, A.J.; Harmandaris, V. Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations. Polymers 2015, 7, 390-417.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Polymers EISSN 2073-4360 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top