Reinforcement of polymer nanocomposites by ɑ-graphyne nanotubes: A multiscale simulation

Abstract

In this paper, a series of simulations based on molecular dynamics and finite element methods are carried out to investigate the elastic properties of ɑ-graphyne nanotubes and their polymer nanocomposites. Using the molecular dynamics method, we investigate the geometrical effects on the five independent constants of transversely isotropic elastic ɑ-graphyne nanotubes. Then, we analyze the interphase properties of these nanostructures embedded in the polyethylene matrix. We do a comparative study to measure the interaction force between the conventional carbon nanotubes and ɑ-graphyne nanotubes with their surrounding matrices and the results reveal that ɑ-graphyne nanotubes have a remarkably stronger interaction with the polymer matrix. This makes them a much better alternative for the carbon nanotubes in nanocomposite reinforcement technology. In the end, considering the non-isotropic elastic behavior of nanotubes, we study the effects of various ɑ-graphyne nanotubes on the mechanical properties of polymer nanocomposites using the finite element method.