The Origin of Tilted Phase Generation in Systems of Ellipsoidal Molecules with Dipolar Interactions

TL;DR

This study uses Monte Carlo simulations to explore how molecular elongation and dipole placement influence the formation of tilted liquid crystal phases in systems of ellipsoidal molecules, revealing the microscopic origins of tilt angles.

Contribution

It is the first work to analyze how dipolar separation and orientation jointly contribute to large tilt angles in biaxial liquid crystal phases.

Findings

Tilt increases with molecular length for transverse dipoles.

Weak tilt observed with longitudinal dipoles at shorter lengths.

Molecular elongation and dipolar separation are crucial for tilt formation.

Abstract

We report Monte-Carlo simulation studies of some systems consisting of polar rod-like molecules interacting via a pair potential that exhibit liquid crystal phases, attributed with tilt angles of large magnitude. For theoretical understanding of the microscopic origin of the tilted phases, different systems consisting of prolate ellipsoidal molecules of three different lengths, embedded with two symmetrically placed anti-parallel terminal dipoles are considered. We find that the presence of a stable tilted phase crucially depends on the molecular elongation which effectively makes dipolar separation longer. We observe that in case of mesogens with transverse dipoles the tilt in the layered smectic phase gradually increases from zero to a large magnitude as we increase the molecular length. However tilt remains weak with molecular elongation for systems with longitudinal dipoles which shows a small tilt at shorter lengths. This is the first work determining the combined contribution of dipolar separation and orientations in generating biaxial liquid crystal phases with large tilt angles.