Stability of Biaxial Nematic Phase in Model Bent-Core Systems

TL;DR

This study uses density functional theory to analyze how molecular features like dipole strength and arm structure influence the stability of biaxial nematic phases in bent-core liquid crystal models.

Contribution

It introduces a detailed model incorporating Gay-Berne units and dipole interactions to identify factors stabilizing the biaxial nematic phase.

Findings

Dipole strength affects the position of Landau points.

Line of Landau points appears with three-segment models.

Biaxial components enable direct I-N_B transitions in non-polar models.

Abstract

We study a class of models for \sbentcore molecules using low density version of Local Density Functional Theory. Arms of the molecules are modeled using two- and three Gay-Berne (GB) interacting units of uniaxial and biaxial symmetry. Dipole-dipole interactions are taken into account by placing a dipole moment along the ${\mathcal{C}}_2$symmetry axis of the molecule. The main aim of the study is to identify molecular factors that can help stabilizing the biaxial nematic phase. The phase diagrams involving isotropic ($I$), uniaxial ($N_U$) and biaxial ($N_B$) nematic phases are determined at given density and dipole strength as function of bent angle. For molecules composed of two uniaxial arms a direct $I-N_B$ phase transition is found at a single Landau point, which moves towards lower bent angles with increasing dipole magnitude. For the three-segment model strengthening of the dipole-dipole interaction results in appearance of a line of Landau points. There exists an optimal dipole strength for which this line covers the maximal range of opening angles. Interestingly, the inclusion of biaxial GB ellipsoids as building blocks reveals the direct $I-N_B$ transitions line even in a non-polar, two-arms model. The line is shifted towards higher opening angles as compared to the uniaxial case.