Universität zu Köln

Detmar, Eric, Nezhad, Simin Yazdi and Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2017). Determination of the Residual Entropy of Simple Mixtures by Monte Carlo Simulation. Langmuir, 33 (42). S. 11603 - 11611. WASHINGTON: AMER CHEMICAL SOC. ISSN 0743-7463

Full text not available from this repository.

Abstract

Extensive Monte Carlo simulations were performed for (neon + krypton) :mixtures for temperatures between 200 K and 600:K and pressures up to, 1 GPa, using Lennard-Jones potentials to describe the intermolecular interactions. The residual entropies were obtained via Widom's insertion method, as well as via an integration technique. At high pressures, the residual entropy is, to a very good approximation, a linear function of lambda(-1)(a), which is the reciprocal value of the average Monte Carlo displacement parameter that gives the acceptance ratio a for translational moves. The slope of this linear function varies linearly with the mole fraction and is related to the effective collision diameters of the molecules. As the displacement parameter is available during Monte Carlo simulations of fluids, its linearity with the residual entropy can be used to compute this properties with negligible computational effort at high densities, when particle insertion methods become unreliable.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Detmar, Eric UNSPECIFIED UNSPECIFIED UNSPECIFIED Nezhad, Simin Yazdi UNSPECIFIED UNSPECIFIED UNSPECIFIED Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-213985
DOI:	10.1021/acs.langmuir.7b02000
Journal or Publication Title:	Langmuir
Volume:	33
Number:	42
Page Range:	S. 11603 - 11611
Date:	2017
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	0743-7463
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 SPACE DISTRIBUTION FUNCTION; POTENTIAL-ENERGY CURVES; CHEMICAL-POTENTIALS; PHASE-EQUILIBRIA; HIGH-PRESSURES; FLUIDS; STATE; KRYPTON; NEON; EQUATION Multiple languages Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/21398