Constant pressure molecular dynamics simulations of the crystal–smectic transition in systems of soft parallel spherocylinders as a model for liquid crystals

Abstract

We present the results of constant pressure molecular dynamics simulation under hydrostatic pressure for soft parallel spherocylinders. A clear first order transition from crystal to smectic phase is observed. The anisotropy of the molecular volume plays an important role in this transition. We study the anisotropy of the diffusion process in the smectic phase by the mean-square displacement in each direction. Also the structures before and after the transition are analysed by means of the pair distribution functions.