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

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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, Monte Carlo simulations, molecular dynamics, and integral equation theory were employed to investigate the thermodynamics and structure of particles interacting through core softened interaction. The research aimed to explore the possibility of reproducing anomalies observed in liquid water using a fluid with core-softened potential. However, neither computer simulations nor integral equations were able to identify the critical points. It was found that certain versions of integral equation theory failed to predict the system's structure and thermodynamics accurately, while others showed promising results depending on the phase space.