Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2019). Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H-2-H-2 and F-2-F-2. Z. Phys. Chemie-Int. J. Res. Phys. Chem. Chem. Phys., 233 (4). S. 493 - 526. BERLIN: WALTER DE GRUYTER GMBH. ISSN 0942-9352

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Abstract

In this work, we have been carried out GEMC-NVT simulations in the temperature range 18 K-32 K for fluid hydrogen and in range 60 K-140 K for fluid fluorine using four our developed ab initio 5-site intermolecular potentials for dimers H-2-H-2 and F-2-F-2, respectively. The thermodynamic properties of vapor-liquid equilibria and the critical points of fluids hydrogen and fluorine were calculated with the obtained densities of coexisting phases and vapor pressures. The simulation results drived from ab initio pair potentials were compared with those from ab initio potential plus three-body Axilrod-Teller potential and experimental data as well as those from Monte Carlo simulation using Lennard-Jones potentials, Deiters equation of state (D1-EOS) and Benedict-Webb-Rubin equation of state (EOS) reported in the literature.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-152545
DOI:	10.1515/zpch-2018-1260
Journal or Publication Title:	Z. Phys. Chemie-Int. J. Res. Phys. Chem. Chem. Phys.
Volume:	233
Number:	4
Page Range:	S. 493 - 526
Date:	2019
Publisher:	WALTER DE GRUYTER GMBH
Place of Publication:	BERLIN
ISSN:	0942-9352
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 DIPOLE DISPERSION ENERGY; 2ND VIRIAL-COEFFICIENTS; GIBBS ENSEMBLE; PHASE COEXISTENCE; PREDICTION; MOLECULES; HYDROGEN; KRYPTON; DIMER; NEON Multiple languages Chemistry, Physical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/15254