Pseudo hard-sphere viscosities from equilibrium Molecular Dynamics

Abstract

Transport coefficients like shear, bulk and longitudinal viscosities are sensitive to the intermolecular interaction potential and finite size effects when are numerically determined. For the hard-sphere (HS) fluid, such transport properties are determined almost exclusively with computer simulations. However, their systematic determination and analysis throughout shear stress correlation functions and the Green-Kubo formalism can not be done due to discontinuous nature of the interaction potential. Here, we use the pseudo hard-sphere (PHS) potential to determine pressure correlation functions as a function of volume fraction in order to compute mentioned viscosities. Simulation results are compared to available event-driven molecular dynamics of the HS fluid and also used to propose empirical corrections for the Chapman–Enskog zero density limit of shear viscosity. Moreover, we show that PHS potential is a reliable representation of the HS fluid and can be used to compute transport coefficients. The molecular simulation results of the present work are valuable for further exploration of HS-type fluids or extend the approach to compute transport properties of hard-colloid suspensions.