A molecular dynamics study of polymer/graphene interfacial systems

Journal Article · Thu May 15 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4876805· OSTI ID:22280331

Rissanou, Anastassia N.; Harmandaris, Vagelis ^[1]

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1. Department of Mathematics and Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece and Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110, Heraklion, Cret (Greece)

Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.

• OSTI ID: 22280331
• Journal Information: AIP Conference Proceedings, Vol. 1599, Issue 1; Conference: 7. international conference on times of polymers (TOP) and composites, Ischia (Italy), 22-26 Jun 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
CARRIER MOBILITY
COMPARATIVE EVALUATIONS
COMPOSITE MATERIALS
COMPUTERIZED SIMULATION
DENSITY
GRAPHENE
METHACRYLIC ACID ESTERS
MOLECULAR DYNAMICS METHOD
NANOSTRUCTURES
POLYETHYLENES
POLYSTYRENE