Molecular simulation of hierarchical structures in bent-core nematics

TL;DR

This study uses Monte Carlo simulations to explore the complex hierarchical structures in bent-core nematic liquid crystals, revealing cluster formations, local polar order, and chiral domain arrangements.

Contribution

It introduces a simple molecular model that captures key features of bent-core mesogens and uncovers their hierarchical organization in nematic phases.

Findings

Formation of clusters with local smectic order

Presence of large homochiral domains with helical arrangements

Achievement of achiral nematic states from orthogonal clusters

Abstract

The structure of nematic liquid crystals formed by bent-core mesogens (BCMs) is studied in the context of Monte Carlo simulations of a simple molecular model that captures the symmetry, shape and flexibility of achiral BCMs. The results indicate the formation of (i) clusters exhibiting local smectic order, orthogonal or tilted, with strong in-layer polar correlations and anti-ferroelectric juxtaposition of successive layers and (ii) large homochiral domains through the helical arrangement of the tilted smectic clusters, whilst the orthogonal clusters produce achiral (untwisted) nematic states.