Dynamics of various Polymer/Graphene Interfacial Systems through Atomistic Molecular Dynamics Simulations

Rissanou, Anastassia and Harmandaris, Vagelis (2013) Dynamics of various Polymer/Graphene Interfacial Systems through Atomistic Molecular Dynamics Simulations. Soft Matter, RSC Publishing. (In Press)

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Abstract

The current work refers to a simulation study on hybrid polymer/graphene interfacial systems. We explore the effect of graphene on the mobility of polymers, by studying three well known and widely used polymers, polyethylene (PE), polystyrene (PS) and poly(methyl-methacrylate) (PMMA). Qualitative and quantitative differences in the dynamic properties of the polymer chains in particular at the polymer/graphene interface are detected. Results concerning both the segmental and the terminal dynamics render PE much faster than the other two polymers, PS follows, while PMMA is the slowest one. Clear spatial dynamic heterogeneity has been observed for all model systems, with different dynamical behavior of the adsorbed polymer segments. The segmental relaxation time of polymer (τseg) as a function of the distance from graphene shows an abrupt decrease beyond the first adsorption layer for PE, as a result of its the well-ordered layered structure close to graphene, though a more gradual decay for PS and PMMA. The distribution of the relaxation times of adsorbed segments was also found to be broader than the bulk ones for all three polymer/graphene systems.

Item Type: Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Depositing User: Dr Anastassia Rissanou
Date Deposited: 08 Jan 2014 13:08
Last Modified: 09 May 2017 06:42
URI: http://preprints.acmac.uoc.gr/id/eprint/255

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