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AuthorAzimim, Majid
AuthorMirjavadi, Seyed Sajad
AuthorHamouda, Abdel Magid Salem
AuthorMakki, Hesam
Available date2020-12-03T11:24:55Z
Publication Date2017
Publication NameMacromolecular Theory and Simulations
ResourceScopus
URIhttp://dx.doi.org/10.1002/mats.201600086
URIhttp://hdl.handle.net/10576/17185
AbstractThe effect of graphene (G) and graphene oxide (GO), used as the nanofiller in polymer nanocomposites (NC), on the structural and dynamic properties of polymer chains, has been studied by means of molecular dynamics (MD) simulations. Two polymers, i.e., poly(propylene) and poly(vinyl alcohol), are employed as matrices to cover a wider range of polymer�filler interactions. The local structural properties, e.g., density profile, average Rg, and end-to-end distance as well as dynamic properties, e.g., estimated translational and orientational relaxation times, of polymer chains are studied. In addition, the interaction energies are estimated between polymers and nanofillers for different hybrid systems using MD pullout simulations. Strong heterogeneities in polymer structural and dynamic properties have been observed such that chains are more oriented and exhibit slower dynamics in the vicinity of the nanofillers (G and GO) as compared to bulk. It is also found that the orientation of polymer chains at the interface is more influenced by the nanofiller in such a way that the more oriented polymer chains are observed in G-based NC for both polymers. However, the immobilization of polymer chains at the interface proves to be very much dependent on the polymer�filler interactions. (Figure presented.).
Languageen
PublisherWiley-VCH Verlag
Subjectgraphene
graphene oxide
molecular dynamics
polymer dynamics
polymer nanocomposites
TitleHeterogeneities in Polymer Structural and Dynamic Properties in Graphene and Graphene Oxide Nanocomposites: Molecular Dynamics Simulations
TypeArticle
Issue Number2
Volume Number26
dc.accessType Abstract Only


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