In silico study of liquid crystalline phases formed by bent-shaped molecules with excluded-volume type interactions

TL;DR

This study uses simulations to explore the phase behavior of bent-shaped molecules, revealing multiple liquid crystalline phases including novel antiferroelectric and rotating polarization smectic phases.

Contribution

It provides a comprehensive phase diagram of bent-shaped molecules, identifying new phases and confirming findings with Monte Carlo and molecular dynamics simulations.

Findings

Identification of a new antiferroelectric smectic A phase.

Discovery of a smectic phase with rotating polarization vectors.

Confirmation of phase behavior through two simulation methods.

Abstract

We have numerically studied a liquid composed of achiral, bent-shaped molecules built of tangent spheres. The system is known to spontaneously break mirror symmetry, as it forms a macroscopically chiral, twist-bend nematic phase [Phys. Rev. Lett. 115, 147801 (2015)]. Here, we have examined the full phase diagram of such liquid and observed several phases characterized by orientational and/or translational ordering of molecules. Apart from conventional nematic, smectic A, and the above-mentioned twist-bend nematic phase, we have identified antiferroelectric smectic A phase. For large densities and a high degree of molecule's structural bend, another smectic phase emerged, where the polarization vector rotates within a single smectic layer. These results were confirmed using both Monte Carlo and molecular dynamics simulations.