Application of replica-exchange method in molecular dynamics analysis of nematic phase transition of 5CB liquid crystal

Abstract

The isotropic-nematic phase transition of a 5CB liquid crystal system is simulated using conventional temperature-based replica exchange method (tREM) and generalized replica exchange method (gREM). gREM is an extended ensemble optimized for the first-order phase transition. The ensemble sampling weights are based on the enthalpy, which enhances replica exchange near the phase transition temperature. In this isotropic-nematic phase transition, gREM works well with larger system sizes to simulate the phase transition more efficiently than tREM.