Metastable extension of the liquid-vapor phase equilibrium curve and surface tension

• Published in: The Journal of chemical physics 2007-06, Vol.126 (21), p.214505-214505
• Main Authors: Baidakov, V G, Protsenko, S P, Kozlova, Z R, Chernykh, G G
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.2734964

The method of molecular dynamics has been used to calculate the parameters of liquid-vapor phase equilibrium and the surface tension in a two-phase system of 4096 Lennard-Jones particles. Calculations have been made in a range from the triple point to near-critical temperature and also at temperatures below the triple point corresponding to the metastable equilibrium of a supercooled liquid and supersaturated vapor. To determine the surface tension, along with a mechanical approach a thermodynamic one has been used as well. The latter was based on calculation of the excess internal energy of an interfacial layer. It has been shown that in accuracy the thermodynamic approach is as good as the more sophisticated mechanical one. Low-temperature asymptotics of the phase-equilibrium curve and also of liquid and vapor spinodals have been considered in the Lennard-Jones and the van der Waals models. The behavior of the surface tension and the excess internal energy of an interfacial layer at T-->0 is discussed.