Molecular dynamics study of a CNT–buckyball-enabled energy absorption system

Abstract

An energy absorption system (EAS) composed of a carbon nanotube (CNT) with nested buckyballs is put forward for energy dissipation during impact owing to the outstanding mechanical properties of both CNTs and buckyballs. Here we implement a series of molecular dynamics (MD) simulations to investigate the energy absorption capabilities of several different EASs based on a variety of design parameters. For example, the effects of impact energy, the number of nested buckyballs, and of the size of the buckyballs are analyzed to optimize the energy absorption capability of the EASs by tuning the relevant design parameters. Simulation results indicate that the energy absorption capability of the EAS is closely associated with the deformation characteristics of the confined buckyballs. A low impact energy leads to recoverable deformation of the buckyballs and the dissipated energy is mainly converted to thermal energy. However, a high impact energy yields non-recoverable deformation of buckyballs and thus the energy dissipation is dominated by the strain energy of the EAS. The simulation results also reveal that there exists an optimal value of the number of buckyballs for an EAS under a certain impact energy. Larger buckyballs are able to deform to a larger degree yet also need less impact energy to induce plastic deformation, therefore performing with a better overall energy absorption ability. Overall, the EAS in this study shows a remarkably high energy absorption density of 2 kJ g⁻¹, it is a promising candidate for mitigating impact energy and sheds light on the research of buckyball-filled CNTs for other applications.