Volume 37, Issue 3 (Journal of Advanced Materials-Fall 2018)
2018, 37(3): 25-47 |
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1. Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran. , herfan@tabrizu.ac.ir
Abstract: (6475 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.
Type of Study: Research |
Subject:
Nanomaterials
Received: 2018/02/11 | Accepted: 2018/06/13 | Published: 2018/12/15
Received: 2018/02/11 | Accepted: 2018/06/13 | Published: 2018/12/15