Molecular dynamics simulations of the interaction of carbon nanotube and a carbon disulfide solvent

Abstract

An analysis of the molecular dynamics (МD) of the interaction between a carbon nanotube (CNT) and a carbon disulfide active solvent (CS2) has been carried out. The aim of the present work is to estimate the dynamical and structural behavior of the CNTCS2 system at different relative atomic concentrations and under temperature changes. The structural radial distribution functions and the dynamical configurations have been built for a CNT interacting with a CS2 solvent. A nontrivial observation for the CNTCS2 system is that the solvent carbon disulfide atoms make up a patterned (layered) formation around the carbon nanotube.