Abstract:
An accurate study of mechanical behavior of CNTs is vital to understand their
response under mechanical loading in their applications. Much experimental and analytical work has
been done to quantify the mechanical properties of CNTs over the past two decades. However, limited
studies have been reported related to torsional behavior and estimation of shear modulus. The
reported values of shear modulus of CNTs in the literature also shows considerable variations
revealing the effects of the method used in the predictions. This paper reports the study carried out to
investigate the effect of different parameters in estimating shear modulus and torsional buckling
behavior of CNTs using molecular dynamic (MD) simulation method. MD simulator called largescale
atomic/molecular massively parallel simulator (LAMMPS) is used in this regards. The effects of
potential function (REBO and AIREBO) used to define atomic interaction and ratios of the CNT
considered in simulation were studied with respect to Armchair and Zigzag CNTs with different
diameters. The results of the studyrevealed that the effect of the CNT aspect ratio for estimating the
shear modulus can be eliminated by using the CNTs with aspect ratio above 12. However, potential
function use for the simulations has considerable impact on the results.
Citation:
Dodangoda, M.T. & Dilrukshi, K.G.S. (2014). Study of torsional buckling behavior of carbon nanotubes using molecular dynamics simulations. In M.T.P. Hettiarachchi (Ed.), Proceedings of the Civil Engineering Research Symposium 2014 (pp. 45-51). Department of Civil Engineering, University of Moratuwa.
