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المؤلفAzimim, Majid
المؤلفMirjavadi, Seyed Sajad
المؤلفHamouda, Abdel Magid Salem
المؤلفMakki, Hesam
تاريخ الإتاحة2020-12-03T11:24:55Z
تاريخ النشر2017
اسم المنشورMacromolecular Theory and Simulations
المصدرScopus
معرّف المصادر الموحدhttp://dx.doi.org/10.1002/mats.201600086
معرّف المصادر الموحدhttp://hdl.handle.net/10576/17185
الملخصThe 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.).
اللغةen
الناشرWiley-VCH Verlag
الموضوعgraphene
graphene oxide
molecular dynamics
polymer dynamics
polymer nanocomposites
العنوانHeterogeneities in Polymer Structural and Dynamic Properties in Graphene and Graphene Oxide Nanocomposites: Molecular Dynamics Simulations
النوعArticle
رقم العدد2
رقم المجلد26
dc.accessType Abstract Only


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