Computer Simulations of Mesogenic Molecules Using Realistic Atom-Atom Potentials

Abstract

Molecular dynamics simulations are reported for an atom-based model of the mesogen truns-4-(trans-4-n-pentylcyclohexyl)cyclohexylcarbonitrile (CCHS). Atom-atom potential functions take account of intermolecular contributions to the potential energy and internal molecular structure is modelled by a standard empirical force field. The calculations are carried out in the isothermal-isobaric ensemble at a range of temperatures, and the results provide predictions for phase behaviour and orientational ordering which are in good agreement with experiment. Time-averaged molecular properties are calculated from the simulation data. We discuss the possible uses of this technique in the study of liquid crystalline systems and in the prediction of the phase behaviour of real molecules.