Isotropic-nematic phase transition in the Lebwohl-Lasher model from density of states simulations

J Chem Phys. 2012 Jun 21;136(23):234503. doi: 10.1063/1.4722209.


Density of states Monte Carlo simulations have been performed to study the isotropic-nematic (IN) transition of the Lebwohl-Lasher model for liquid crystals. The IN transition temperature was calculated as a function of system size using expanded ensemble density of states simulations with histogram reweighting. The IN temperature for infinite system size was obtained by extrapolation of three independent measures. A subsequent analysis of the kinetics in the model showed that the transition occurs via spinodal decomposition through aggregation of clusters of liquid crystal molecules.