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.