Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Sadus, Richard J. (2019). Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials. J. Chem. Phys., 151 (3). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

Fully a priori predictions are reported for the vapor-liquid equilibria (VLE) properties of Ar, Kr, and Xe using molecular simulation techniques and recently developed ab initio two-body interatomic potentials. Simulation data are reported at temperatures from near the triple point to close to the critical point. The two-body ab initio potentials exaggerate the size of the experimental VLE temperature-density envelope, overestimating the critical temperature and underestimating the vapor pressure. These deficiencies can be partially rectified by the addition of a density-dependent three-body term. At many temperatures, the ab initio + three-body simulations for Kr and Xe predict the vapor pressure to an accuracy that is close to experimental uncertainty. The predicted VLE coexisting densities for Xe almost match experimental data. The improvement with experiment is also reflected in more accurate enthalpies of vaporization. The fully a priori predictions for all of the VLE properties of either Kr or Xe are noticeably superior to simulations using the Lennard-Jones potential.

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:38-134814
DOI:	10.1063/1.5109052
Journal or Publication Title:	J. Chem. Phys.
Volume:	151
Number:	3
Date:	2019
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MONTE-CARLO-SIMULATION; MOLECULAR SIMULATION; THERMODYNAMIC PROPERTIES; PHASE COEXISTENCE; THERMOPHYSICAL PROPERTIES; TRIPLE POINT; ARGON; DYNAMICS; NEON; PAIR Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/13481