Molecular dynamics simulations of the interaction of carbon nanotube and a carbon disulfide solvent
نویسندگان
چکیده
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 CNT-CS2 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 CNT-CS2 system is that the solvent carbon disulfide atoms make up a patterned (layered) formation around the carbon nanotube.
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