Atomistic Molecular Dynamics Simulation of Benzene as a Solute in a Columnar Discotic Liquid Crystal

Abstract

A molecular dynamics simulation study on a binary liquid-crystalline mixture, where the solvent is the typical discogen hexakis-pentyloxy-triphenylene in its columnar state, while benzene is the solute, is reported. Both discotic and benzene molecules are modeled employing an atomistic force field. Attention has been paid to the structural and dynamic properties of benzene in this unusual environment, comparing these results with available experiments on the same or similar systems and with computer simulation data on neat liquid benzene.