The nematic-isotropic transition of the Lebwohl–Lasher model revisited

Abstract

We revisited the nematic-isotropic (NI) transition of the Lebwohl–Lasher lattice model with a detailed investigation of samples containing 200 × 200 × 200 particles. The large-scale Monte Carlo (MC) simulations involved were carried out following the standard Metropolis, as well as the cluster MC Wolff algorithms. A notable free-energy barrier was observed between the isotropic and nematic phase, leading to long-lived metastable states and hysteresis. We provide an improved estimate of the nematic-isotropic transition temperature T NI , of the supercooling and superheating temperatures, of the temperature of divergence of pretransitional effects T C ∗ as well as an analysis of the size distribution of the ordered domains above T NI , contributing to a better understanding of this transition of key importance for liquid crystals. This article is part of the theme issue ‘Topics in mathematical design of complex materials’.