Monte Carlo Simulation of Liquid-Crystal Alignment and of Chiral Symmetry-Breaking

Abstract

We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be straight (to represent uniaxial molecules), Z-shaped (for biaxial molecules), or banana-shaped (for bent-core molecules). Using this approach, we investigate the alignment of the nematic phase by substrates decorated with parallel ridges. We compare results for wide and narrow ridge spacing and examine local order near the substrates, and show that our results are consistent with the predictions of Landau theory. We also investigate chiral symmetry-breaking in systems of bent-core molecules. We find a chiral crystalline phase as well as a nonchiral smectic-A phase, but not a chiral smectic-C phase.