Molecular dynamics insight into polymer adsorption on HOP graphene: influence of defects, configuration, and multi-walled structures

Abstract

Non-equilibrium molecular dynamics (NEMD) simulations are employed to investigate the adsorption behavior of various polymer chains on the surface of hexagon–octagon–pentagon (HOP) graphene, a novel two-dimensional carbon material. This study focuses on polymers such as aramid and poly(phenylene oxide) (PPO), analyzing critical parameters including interaction energy and radius of gyration. The research examines factors such as nanotube length, radius, defect percentage, and the configuration of HOP graphene (armchair versus zigzag). Additionally, the effects of double-walled nanotubes and the influence of wall number on interaction energy are explored. The results show that interaction energy increases with nanotube length, radius, and the number of walls, while it decreases with higher defect percentages. Polymer type has minimal impact, with similar values for aramid and PPO in both armchair and zigzag configurations. Interaction energy is higher for zigzag HOP graphene than armchair, and in double-walled structures, zigzag in the inner layer enhances interaction energy more than armchair. The difference in interaction energy between armchair and zigzag decreases as the number of walls increases.