Analysis of the adhesion mechanism of functionalized carbon nanotubes by molecular dynamics simulation

Abstract

Although a lot of research has been carried out on the adhesion mechanism of gecko bristles, the research on materials inspired by gecko bristles is still limited to the design of geometric structure and the optimization of preparation process, and the adhesion mechanism of materials is still unclear. In this paper, the molecular structure of the end of the bristle-like material is focused on, and the interaction between functional group modified carbon nanotubes and the interface is analyzed by molecular dynamics simulation. Thus, the influence of different polar functional groups on the interfacial force between carbon nanotubes and silica is revealed, and the adhesion enhancement mechanism of polar groups on the interface between carbon nanotubes and silica is further verified.