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.

GRAPHICAL ABSTRACT

Keywords:

• Molecular dynamics simulations
• Enskog theory
• shear visocisty
• pseudo hard sphere
• Carnahan–Starling

Acknowledgments

FP acknowledges Prof. Erich Müller for providing data for radial distribution of PHS.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work has been supported by National Infrastructure for Computational Science in Norway (UNINETT Sigma2) with computer timed for the Center for High Performance Computing [NN9573K and NN9572K]. The authors acknowledge The Research Council of Norway for NFR project number 275507 and The Faculty of Engineering, Norwegian University of Science and Technology (NTNU), for financial support.