▎ 摘　　要

Interaction energy between conducive polymers and modified graphene-based nanosheets was evaluated using reactive force-field (ReaxFF) molecular dynamics (MD) with considering the molecular orientation of polymers with respect to contact surface. The studied systems consist of conducive polymers, e.g., poly(3-(4-n-octyl)-phenylthiophene) (POPT), poly(3-phenylhydrazone thiophene) (PPHT) as well as modified graphene-based nanosheets by hydroxyl, epoxy, carboxyl, methyl, and carbonyl functional groups. According to the MD results, the highest interaction energy was obtained at the interface of PPHT and carboxylated graphene due to forming hydrogen bonds. Also, PPHT polymer revealed more interaction with reduced graphene oxide (rGO) in comparison with POPT. The main sites of interaction and structural properties of polymers were studied by radial distribution function (RDF) and radius of gyration (R-g). The degree of reinforcement of polymers are in good agreement with experimental data. The obtained results can be used to produce more effective reinforced nanocomposites for solar cell applications.