Monte Carlo simulations of biaxial molecules near a hard wall

TL;DR

This paper uses Monte Carlo simulations to study how biaxial molecules confined between walls behave, revealing surface layer structures, shifts in phase transitions, and the emergence of Kosterlitz-Thouless transitions in a modified Lebwohl-Lasher model.

Contribution

It introduces a detailed Monte Carlo analysis of biaxial molecules near walls, highlighting surface effects and phase transition shifts in a lattice model.

Findings

Surface biaxial ordering layers are identified at large separations.

Wall proximity shifts the isotropic-biaxial transition to smaller separations.

Kosterlitz-Thouless transition appears in the modified planar Lebwohl-Lasher model.

Abstract

A system of optimal biaxial molecules placed at the sites of a cubic lattice is studied in an extended Lebwohl-Lasher model. Molecules interact only with their nearest neighbors through the pair potential that depends on the molecule orientations. It is known that in the homogeneous system there is a direct second-order transition from the isotropic to the biaxial nematic phase, but properties of confined systems are less known. In the present paper the lattice has periodic boundary conditions in the X and Y directions and it has two walls with planar anchoring, perpendicular to the Z direction. We have investigated the model using Monte Carlo simulations on $N_x \times N_y \times N_z$ lattices, $N_x = N_y = 10, 16$, $N_z$ from 3 to 19, with and without assuming mirror symmetry. This study is complementary to the statistical description of hard spheroplatelets near a hard wall by Kapanowski and Abram [Phys. Rev. E 89, 062503 (2014)]. The temperature dependence of the order-parameter profiles between walls is calculated for many wall separations. For large wall separations there are the surface layers with biaxial ordering at both walls (4-5 lattice constants wide) and beyond the surface layers the order parameters have values as in the homogeneous system. For small wall separations the isotropic-biaxial transition is shifted and the surface layers are thinner. Above the isotropic-biaxial transition the preferable orientations in both surface layers can be different. It is interesting that planar anchoring for biaxial molecules leads to the uniaxial interactions at the wall. As a result we get the planar Lebwohl-Lasher model with additional (biaxial) interactions with the neighbors from the second layer, where the Kosterlitz-Thouless transition is present.