Molecular simulation and theory of a liquid crystalline disclination core

TL;DR

This paper combines molecular simulations and theoretical analysis to study the core structure of a +1 disclination line defect in nematic liquid crystals, revealing symmetry breaking and defect splitting phenomena.

Contribution

It provides a unified comparison of theoretical models with molecular simulation results for liquid crystal disclination cores, highlighting symmetry breaking and defect splitting.

Findings

Excellent fits to order tensor profiles with parameter tuning

Cylindrical symmetry of the core is broken in simulations

Two +1/2 defects are observed instead of a single +1 defect

Abstract

Molecular simulations of a nematic liquid crystal confined in cylinder geometry with homeotropic anchoring have been carried out. The core structure of a disclination line defect of strength +1 has been examined, and comparison made with various theoretical treatments, which are presented in a unified way. It is found that excellent fits to the cylindrically-symmetrized order tensor profiles may be obtained with appropriate parameter choices; notwithstanding this, on the timescales of the simulation, the cylindrical symmetry of the core is broken and two defects of strength +1/2 may be resolved.