Abstract
The non-covalent interactions in polymer/functionalized graphene nanosheet (FGN) nanocomposites containing the alkyl chain were investigated in this study. For this purpose, the non-covalent interactions at the interfaces of the mentioned polymer nanocomposites were accurately assessed using reactive molecular dynamics (RMD) simulation. The considered structures included poly(3-(4-n-octyl)-phenylthiophene) (POPT) and poly(3-phenylhydrazone thiophene) (PPHT) with FGNs featuring primary amine (PA), secondary amine (SA), alkanolamine (AA), and diamine (D) functional groups in alkyl chain. The functional groups varied in alkyl chain lengths via n (n equal to carbon atoms). Results from RMD simulations highlighted that the minimum interaction energy occurred between polymers and G-SA 1 %. PPHT exhibited strong interactions with G-D-4 1 % and G-PA-16 1 %. Contrary to other FGN, especially G-PA 1 %, increasing alkyl chain length in G-SA 1 % negatively affected polymers/G-SA 1 % interaction energy. Moreover, Hydrogen bonding (H-bonding) was examined in all different nanocomposites of PPHT/FGN. Also, the effect of an increase in coverage percentage and temperature was evaluated. These findings offer valuable insights into interactions of polymer-FGN with different alkyl chain lengths, aiding in the design of tailored nanocomposites.
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