Universität zu Köln

Ramirez-Gonzalez, Patsy V., Quinones-Cisneros, Sergio E. ORCID: 0000-0002-2872-5033 and Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2015). Chemical potentials and phase equilibria of Lennard-Jones chain fluids. Mol. Phys., 113 (1). S. 28 - 36. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

Full text not available from this repository.

Abstract

Computer simulations (molecular dynamics) were performed for ensembles of flexible tangent Lennard-Jones chains consisting of n sites (n = 1, 2, 4, 8, and 16). From these simulations, the orthobaric liquid and vapour densities were calculated not only with the traditional method of simulating a liquid film in coexistence with vapour, but also using the rigorous thermodynamic condition of satisfying the chemical potential equality between the phases in equilibrium. The agreement with literature data, as far as such exist, is excellent.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Ramirez-Gonzalez, Patsy V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Quinones-Cisneros, Sergio E. UNSPECIFIED orcid.org/0000-0002-2872-5033 UNSPECIFIED Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-414863
DOI:	10.1080/00268976.2014.941024
Journal or Publication Title:	Mol. Phys.
Volume:	113
Number:	1
Page Range:	S. 28 - 36
Date:	2015
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; SIMULATIONS; INTERFACE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/41486