Universität zu Köln

Nezhad, Simin Yazdi and Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2017). Estimation of the entropy of fluids with Monte Carlo computer simulation. Mol. Phys., 115 (9-12). S. 1074 - 1086. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

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Abstract

The residual entropy is calculated by means of thermodynamic Monte Carlo simulation for several model fluids - hard spheres, one-, two-, and three-centre Lennard-Jones particles, as well as one-centre Mie particles with various repulsion exponents. It turns out that, over wide ranges of density and temperature, the residual molar entropy is an approximately linear function of the reciprocal mean Monte Carlo displacement parameter. The parameters of this function depend on the interaction potential and the acceptance ratio only. Therefore, this function can be used to estimate entropies or free energies with a negligible computational effort. [GRAPHICS] .

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Nezhad, Simin Yazdi UNSPECIFIED UNSPECIFIED UNSPECIFIED Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-246272
DOI:	10.1080/00268976.2016.1238523
Journal or Publication Title:	Mol. Phys.
Volume:	115
Number:	9-12
Page Range:	S. 1074 - 1086
Date:	2017
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1362-3028
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 EQUATION-OF-STATE; WAALS LOOP VANISH; MOLECULAR-DYNAMICS; FREE-ENERGY; POTENTIALS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/24627