Effects of three-body interactions on the structure and thermodynamics of liquid krypton

TL;DR

This study uses molecular dynamics simulations to explore how three-body interactions influence the structure and thermodynamics of liquid krypton, highlighting the importance of including higher-order effects beyond the triple-dipole dispersion.

Contribution

It introduces a detailed analysis of three-body interactions in liquid krypton using a combined potential, emphasizing the significance of higher-order contributions.

Findings

The AT potential provides a good description of liquid Kr properties.

Higher order three-body dispersion and exchange terms are also important.

Varying the AT potential strength reveals its influence on liquid structure.

Abstract

Large-scale molecular dynamics simulations are performed to predict the structural and thermodynamic properties of liquid krypton using a potential energy function based on the two-body potential of Aziz and Slaman plus the triple-dipole Axilrod-Teller (AT) potential. By varying the strength of the AT potential we study the influence of three-body contribution beyond the triple-dipole dispersion. It is seen that the AT potential gives an overall good description of liquid Kr, though other contributions such as higher order three-body dispersion and exchange terms cannot be ignored.