Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Sadus, Richard J. (2022). First-principles determination of the solid-liquid-vapor triple point: The noble gases. Phys. Rev. E, 105 (5). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2470-0053

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Abstract

We report first-principles calculations of the triple point that allow us to predict the triple point temperature of atomic fluids to an accuracy that has not been previously possible. This is achieved by proposing a molecular simulation technique that can be used for solid-liquid equilibria at arbitrarily low pressures. It is demonstrated that the triple point is significantly influenced by the choice of two-body, three-body and quantum interactions. An improved theoretical understanding of triple points is important for both science in general, and metrology in particular, as it links the Boltzmann constant and the Kelvin temperature scale to fundamental constants.

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:38-664682
DOI:	10.1103/PhysRevE.105.054128
Journal or Publication Title:	Phys. Rev. E
Volume:	105
Number:	5
Date:	2022
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2470-0053
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POTENTIAL-ENERGY CURVE; THERMOPHYSICAL PROPERTIES; ATOM PAIR; MOLECULAR SIMULATION; PHASE COEXISTENCE; ARGON; KRYPTON; NEON; MIXTURES; BEHAVIOR Multiple languages Physics, Fluids & Plasmas; Physics, Mathematical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/66468