Computer simulations and integral equation study of a two length scale core-softened fluid

Abstract

Monte Carlo simulations, molecular dynamics and integral equation theory were used to study the thermodynamics and structure of particles interacting through the core softened interaction. Core-softened disks have two length scales of interaction, a hard core with one diameter and a soft corona with a larger diameter. We checked the possibility that a fluid with a core-softened potential reproduces anomalies of liquid water and attempted to determine the critical points which we did not observe nor with computer simulations nor with integral equations. We showed that some versions of the integral equation theory completely fail to predict structure and thermodynamics of such system, while others predict it quite well depending on the position in phase space.