Phase Behavior of Bent-Core Molecules

Abstract

Recently, a new class of smectic liquid crystal phases (SmCP phases) characterized by the spontaneous formation of macroscopic chiral domains from achiral bent-core molecules has been discovered. We have carried out Monte Carlo simulations of a minimal hard spherocylinder dimer model to investigate the role of excluded volume interations in determining the phase behavior of bent-core materials and to probe the molecular origins of polar and chiral symmetry breaking. We present the phase diagram as a function of pressure or density and dimer opening angle $ψ$. With decreasing $ψ$, a transition from a nonpolar to a polar smectic phase is observed near $ψ= 167^{\circ}$, and the nematic phase becomes thermodynamically unstable for $ψ< 135^{\circ}$. No chiral smectic or biaxial nematic phases were found.