Repulsive reference potential reproducing the dynamics of a liquid with attractions

Abstract

A well-known result of liquid state theory is that the structure of dense fluids is mainly determined by their repulsive forces. The Weeks-Chandler- Andersen potential, which cuts intermolecular potentials at their minima, is therefore often used as a reference. However, this cannot reproduce the viscous dynamics of the Kob-Andersen binary Lennard-Jones liquid. This paper shows that repulsive inverse-power-law potentials provide a reference for this liquid that reproduces its structure, dynamics, and isochoric heat capacity.