Molecular Dynamics Simulation Aiming at Interfacial Characteristics of Polymer Chains on Nanotubes with Different Layers

摘要

A molecular dynamics (MD) simulations study is performed on multiwalled carbon nanotubes (MWNTs)/acrylonitrile-butadiene rubber (NBR) composites. The physisorption and interfacial characteristics between the various MWNTs and polymer macromolecular chains are identified. The effects of nanotube layers on the nanotubes/polymer interactions are examined. Each of the situation result and surface features is characterized by binding energy (E_b). It is shown that the binding energy (E_b) increase with the number of layers.