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

2021; American Chemical Society; Volume: 125; Issue: 30 Linguagem: Inglês

10.1021/acs.jpcb.1c04272

1520-6106

Ulrich K. Deiters, Richard J. Sadus,

Phase Equilibria and Thermodynamics

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.