Dipolar relaxation of propylene glycol molecular cluster confined in carbon nanotubes of different chiralities—computer simulation study

Abstract

We performed fully atomistic molecular dynamics simulation of propylene glycol molecules confined in single-walled carbon nanotubes of similar diameters but different chiralities to study the effect of the nanotube surface geometry on dipolar relaxation characteristic of the studied system. We show that it follows stretched exponential characteristic and that the chirality of the nanotube considerably affects thermal activation characteristic of the process.