Universität zu Köln

Deiters, Ulrich K. and Sadus, Richard J. (2021). Interatomic Interactions Responsible for the Solid-Liquid and Vapor-Liquid Phase Equilibria of Neon. J. Phys. Chem. B, 125 (30). S. 8522 - 8532. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5207

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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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED UNSPECIFIED UNSPECIFIED Sadus, Richard J. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-570884
DOI:	10.1021/acs.jpcb.1c04272
Journal or Publication Title:	J. Phys. Chem. B
Volume:	125
Number:	30
Page Range:	S. 8522 - 8532
Date:	2021
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-5207
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language EQUATION-OF-STATE; MONTE-CARLO SIMULATIONS; POTENTIAL-ENERGY CURVE; MOLECULAR SIMULATION; BINARY-MIXTURES; THERMOPHYSICAL PROPERTIES; MELTING-CURVE; STRUCTURAL-PROPERTIES; DILUTE NEON; ATOM PAIR Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/57088