Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Neumaier, Arnold ORCID: 0000-0002-8328-9641 (2016). Computer Simulation of the Characteristic Curves of Pure Fluids. J. Chem. Eng. Data, 61 (8). S. 2720 - 2729. WASHINGTON: AMER CHEMICAL SOC. ISSN 0021-9568

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Abstract

Brown's characteristic curves (also known as ideal curves) describe states at which one thermodynamic property of a real pure fluid matches that of an ideal gas; these curves can be used for testing the extrapolation behavior of equations of state. In this work, some characteristic curves are computed directly without recourse to an equation of state for some pair potentials by Monte Carlo computer simulation. The potentials used are an ab initio potential for argon, the 1-center Lennard-Jones potential, and a softer pair potential whose short-range part is in accordance with quantum mechanical predictions. The influence of the short-distance repulsion on the characteristic curves is found to be significant even in the 10-100 MPa pressure range.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED Neumaier, Arnold UNSPECIFIED orcid.org/0000-0002-8328-9641 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-267712
DOI:	10.1021/acs.jced.6b00133
Journal or Publication Title:	J. Chem. Eng. Data
Volume:	61
Number:	8
Page Range:	S. 2720 - 2729
Date:	2016
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	0021-9568
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; LENNARD-JONES FLUID; THOMSON INVERSION CURVES; POTENTIAL-ENERGY CURVE; THERMOPHYSICAL PROPERTIES; MOLECULAR SIMULATION; DILUTE ARGON; ATOM PAIR Multiple languages Thermodynamics; Chemistry, Multidisciplinary; Engineering, Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/26771