Interatomic Interactions Responsible for the Solid–Liquid and Vapor–Liquid Phase Equilibria of Neon
Ulrich K. Deiters, Richard J. Sadus
Abstract
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.