Accurate determination of solid-liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures

We report the accurate determination of solid-liquid equilibria using a novel molecular simulation method that can be used for solid-liquid equilibria from low to high pressures. A re-evaluation is reported of the solid-liquid equilibria of the noble gases interacting via ab initio two-body potentials combined with three-body interactions and quantum corrections and the results are compared with both existing simulation data and experimental values. The new simulation method yields results that are generally in closer agreement with the experiment than exiting methods, highlighting the important role of the method in fully understanding the interatomic interactions responsible for solid-liquid equilibria. The quality of the comparison of simulation results with the experiment indicates that the solid-liquid equilibria of the noble gases can be now predicted with exceptional accuracy over a large range of pressures. Published under an exclusive license by AIP Publishing.

Automated summary

This study reports a novel molecular simulation method for accurately determining solid-liquid equilibria at different pressures. The results show that this new method yields more accurate predictions compared to existing methods, highlighting its importance in understanding interatomic interactions responsible for solid-liquid equilibria.