A study on the Adsorption of Graphene/Graphene Oxide–reinforced Polymer ‎Nanocomposites using Reactive Molecular Dynamics

Authors

1 1. Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran.

2 2. Department of Physics, Qazvin Branch, Islamic Azad University, Qazvin, Iran.

Abstract

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.

Keywords

References

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Journal of Advanced Materials in Engineering (Esteghlal)
Volume 37, Issue 3
December 2018
Pages 25-47

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