5CB 液晶のネマチック相転移の分子動力学解析におけるレプリカ交換法の適用

抄録

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.