Shear viscosity of pseudo hard-spheres

Abstract

We present molecular dynamics simulations of pseudo hard sphere fluid (generalized WCA potential with exponents (50, 49) proposed by Jover et al. [J. Chem. Phys 137, (2012)] using GROMACS package. The equation of state and radial distribution functions at contact are obtained from simulations and compared to the available theory of true hard spheres (HS) and available data on pseudo hard spheres. The comparison shows agreements with data by Jover et al. and the Carnahan–Starling equation of HS. The shear viscosity is obtained from the simulations and compared to the Enskog expression and previous HS simulations. It is demonstrated that the PHS potential reproduces the HS shear viscosity accurately.