Interatomic Interactions Responsible for the Solid-Liquid and Vapor-Liquid Phase Equilibria of Neon

The role of interatomic interactions on the solid-liquid and vapor-liquid equilibria of neon is investigated via molecular simulation using a combination of two-body ab initio, three-body, and quantum potentials. A new molecular simulation approach for determining phase equilibria is also reported and a comparison is made with the available experimental data. The combination of two-body plus quantum influences has the greatest overall impact on the accuracy of the prediction of solid-liquid equilibria. However, the combination of two-body + three-body + quantum interactions is required to approach an experimental accuracy for solid-liquid equilibria, which extends to pressures of tens of GPa. These interactions also combine to predict vapor-liquid equilibria to a very high degree of accuracy, including a very good estimate of the critical properties.

Automated summary

The study investigates the role of interatomic interactions on the solid-liquid and vapor-liquid equilibria of neon using molecular simulation. It is found that a combination of two-body plus quantum influences has the greatest impact on the accuracy of solid-liquid equilibrium prediction. However, a combination of two-body + three-body + quantum interactions is required to approach experimental accuracy for solid-liquid equilibria as well as predict vapor-liquid equilibria to a high degree of accuracy.