Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties

Authors: Vrabec, Jadran¹; Kedia, Gaurav Kumar¹; Fuchs, Guido²; Hasse, Hans¹

Source: Molecular Physics, Volume 104, Number 9, 10 May 2006 , pp. 1509-1527(19)

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Abstract:

Vapour–liquid equilibria of the Lennard–Jones potential, truncated and shifted at 2.5σ, are studied using molecular dynamics simulations, an attractive option for studying inhomogeneous systems. Comprehensive simulation data are reported for three cases: no interface, a planar interface, and a spherical interface between the coexisting phases, covering a wide range of temperatures. Spherical droplets are also studied for a range of radii between 5 and 16σ. The size dependence of the surface tension, based on the Irving–Kirkwood pressure tensor, and other properties is quantified for spherical interfaces. All simulation results are correlated with a consistent set of empirical equations. A comparison with the results of other authors as well as with experimental data for noble gases and methane is also presented.

Keywords: Vapour–liquid equilibria; Interfaces; Surface tension; Lennard–Jones potential

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970600556774

Affiliations: 1: Institut für Technische Thermodynamik und Thermische Verfahrenstechnik, Universität Stuttgart, D-70550 Stuttgart, Germany 2: Institut für Strömungsmechanik und Wärmeübertragung, Technische Universität Wien, A-1040 Wien, Austria

Publication date: 2006-05-10

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