Molecular dynamics simulations of the absorption of polymer chains on the Ψ-graphene nanotubes

This study presents molecular dynamics (MD) simulations that investigate the absorption behavior of polymer chains on Ψ-graphene nanotubes. Atomistic simulations were conducted for both polymer chains and nanotubes. Our results reveal that the absorption of polymer chains onto Ψ-graphene nanotubes is influenced by several factors, including the tube diameter, polymer chain characteristics, and intermolecular interactions. The strength and stability of the polymer-nanotube interactions are crucially determined by the chemical composition of the polymer chains. Furthermore, our simulations demonstrate that the absorption behavior is significantly affected by temperature. The absorption process is governed by the interplay between van der Waals forces, electrostatic interactions, and π-π stacking interactions, which influence the conformational changes and overall stability of the absorbed polymer chains. Overall, valuable insights into the absorption behavior of polymer chains on Ψ-graphene nanotubes are provided by our molecular dynamics simulations.