Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Sadus, Richard J. (2022). Accurate determination of solid-liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures. J. Chem. Phys., 157 (20). MELVILLE: AIP Publishing. ISSN 1089-7690

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Abstract

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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED Sadus, Richard J. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-666351
DOI:	10.1063/5.0125809
Journal or Publication Title:	J. Chem. Phys.
Volume:	157
Number:	20
Date:	2022
Publisher:	AIP Publishing
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POTENTIAL-ENERGY CURVE; PHASE COEXISTENCE; THERMOPHYSICAL PROPERTIES; ATOM PAIR; FLUIDS; GASES; ARGON; STATE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/66635