Study of Critical Dynamics in Fluid via Molecular Dynamics in Canonical Ensemble

Abstract

With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition. Results from the molecular dynamics simulations in canonical ensemble, with various thermostats, are compared with those from microcanonical ensemble. It is observed that the Nos\'{e}-Hoover and dissipative particle dynamics thermostats are useful for the calculations of mutual diffusivity and shear viscosity. The Nos\'{e}-Hoover thermostat, however, appears inadequate for the study of bulk viscosity.