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

DOI: 10.29252/jame.37.3.25

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1. Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran. , herfan@tabrizu.ac.ir
Abstract:   (3101 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.
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Type of Study: Research | Subject: Nanomaterials
Received: 2018/02/11 | Accepted: 2018/06/13