Volume 37, Issue 3 (Journal of Advanced Materials-Fall 2018)                   jame 2018, 37(3): 25-47 | Back to browse issues page


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Pishevarz G, Erfan Niya H, Zaminpayma E. A study on the Adsorption of Graphene/Graphene Oxide–reinforced Polymer ‎Nanocomposites using Reactive Molecular Dynamics. jame. 2018; 37 (3) :25-47
URL: http://jame.iut.ac.ir/article-1-959-en.html
1. Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran.
Abstract:   (2037 Views)
Abstract: In this work, the amounts of the adsorption of conjugated polymers onto graphene/ graphene oxide were examined by reactive force-field molecular dynamics simulation. The polymers were poly(3-hexylthiophene) (P3HT) and poly(phenothiazine vinylene-polythiophene)(PTZV-PT). The length and width of the graphene sheet were 95.19 Å and 54.16 Å, respectively. The graphene oxide sheets with different oxidation percentages were considered. The molecular dynamics simulation results demonstrated a higher amount of adsorption onto graphene oxide sheets in comparison to graphene; furthermore, poly(phenothiazine vinylene-polythiophene) revealed a larger amount of adsorption in comparison with poly(3-hexylthiophene) in both functionalized groups of hydroxyl and epoxy. Also, some structural properties of polymers, such as radius of gyration of polymer and radial distribution function, were calculated at different reactive sites.
Full-Text [PDF 1967 kb]   (386 Downloads)    
Type of Study: Research | Subject: Nanomaterials
Received: 2018/02/11 | Accepted: 2018/06/13

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