Interfacial interaction energies at the interface of graphene/conductive polymer nanocomposites: A reactive molecular dynamics study

چکیده مقاله

Reactive molecular dynamics (RMD) simulation was employed to investigate the interaction in the polymer nanocomposites, including functionalized graphene nanosheet (FGN) and conductive polymers namely poly (3-phenylhydrazone thiophene) (PPHT), poly (3-(4-n-octyl)-phenylthiophene) (POPT). FGN structures were resulted from incorporation of aryl functional groups containing various substitutions, including hydroxyl, ether. The effect of alkyl chain attached to hydroxyl was also examined. Based on the obtained results, the highest level of interaction energy was achieved in the PPHT/graphene-phenethyl alcohol (G-PhCH₂CH₂OH) and POPT/G-phenol (G-PhOH). The cause of the increase or decrease interaction energy in certain interaction in polymer nanocomposites was investigate by examining radial distribution function (RDF) diagrams in the case of different reactive sites. In addition, the polymer's state in terms of expansion or contraction during its interaction with FGN was determined based on radius of gyration (R_g) of the polymer. The impact of temperature variations among other parameters, was also examined. For this purpose, the nanocomposite of polymers/graphene-phenyl methyl ether (G-PhOCH₃) was investigated at elevated temperature above 300 K. Ultimately, the investigation based on obtained RMD simulation results demonstrated a strong agreement with other reported other papers. © 2023 Elsevier B.V.