Study of critical dynamics in fluids via molecular dynamics in canonical ensemble
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O, 560064, Bangalore, India
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Accepted: 30 November 2015
Published online: 23 December 2015
With the objective of understanding the 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. Various collective transport properties, calculated from the molecular dynamics (MD) simulations in canonical ensemble, with different thermostats, are compared with those obtained from MD simulations in microcanonical ensemble. It is observed that the Nosé-Hoover and dissipative particle dynamics thermostats are useful for the calculations of mutual diffusivity and shear viscosity. The Nosé-Hoover thermostat, however, as opposed to the latter, appears inadequate for the study of bulk viscosity.
Key words: Flowing Matter: Liquids and Complex Fluids
© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2015