Computer simulation of apolar bent-core and rodlike molecules

Abstract

Bent-core molecules have received much interest due to their biaxiality and novel phase ordering. It is, therefore, of interest to model the characteristic shape of these molecules and observe the effect on liquid crystal mesophase formation in a computer simulation study. A simple model of the interaction employed a two-site Gay-Berne potential with the sites separated by +/-0.5 reduced units for all models. The angle between the two sites, 180 degrees -gamma, was varied from gamma=0 degrees to gamma=70 degrees and influenced the phase behavior markedly. The rodlike model formed isotropic, nematic, smectic-A, and smectic-B, phases. Results for the bent-core models show that as the angle gamma increases the transition temperature to the ordered phase decreases. As gamma increases the nematic phase is first destabilized then stabilized with respect to the smectic phase and a tilted smectic-B phase is seen at gamma=20 degrees. For gamma=40 degrees a "TGB-like" phase is identified as the system cools whereas for gamma=70 degrees no ordered phase is formed.