Molecular dynamics simulation of impact behavior in multi-walled carbon nanotubes

Abstract

Impact behavior of different projectile on a multi-walled carbon nanotube (MWCNT) is investigated based on molecular dynamics (MD) simulation with a constant room temperature of 300 K and in the NVT ensemble. The new semi-analytical spring-mass model and the finite element (FE) simulations are included for comparison and validation of the results. An analytical solution of the transverse impact of a projectile on a double-walled carbon nanotube is presented by using the elasticity nonlocal theory of Euler-Bernoulli (EBT) and Timoshenko (TBT) beams. The van der Waals (vdW) interaction between two layers of a DWCNT is included in the analytical model. The spring constant for nanobeam that includes the geometry of the structure and deformation of shear and bending is achieved by using the spring-mass system. The results from the spring-mass model demonstrated good agreement with the MD and FE simulation. Our MD simulation indicates that the block and conical frustum projectile caused a more local deflection than sphere and cone projectile with the same kinetic energy. The local deformation of the MWCNT decreases with an increasing number of layers, but no clear distinction is observed between the results of the global deformation with the increase of the layers.