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

摘要

With the objective of demonstrating usefulness of thermostats in the study ofdynamic critical phenomena in fluids, we present results for transportproperties in a binary Lennard-Jones fluid that exhibits liquid-liquid phasetransition. Results from the molecular dynamics simulations in canonicalensemble, with various thermostats, are compared with those from microcanonicalensemble. It is observed that the Nos\'{e}-Hoover and dissipative particledynamics thermostats are useful for the calculations of mutual diffusivity andshear viscosity. The Nos\'{e}-Hoover thermostat, however, appears inadequatefor the study of bulk viscosity.