On the liquid–vapour coexistence curve in a Lennard–Jones fluid. (17th December 2019)

• Record Type: Journal Article
• Authors: Montes, J.; Robles, M.; López de Haro, M.
• Is Part Of: Molecular physics. Volume 117:Number 23/24(2019)
• Page Start: 3550
• Page End: 3555
• Publication Date: 2019-12-17
• Subjects: Hard-core double Yukawa potential -- Lennard–Jones fluid -- critical point -- liquid–vapour phase diagram; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2019.1645902
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : A hard-core double Yukawa potential is taken as an approximation of the Lennard–Jones (LJ) potential. Using first-order thermodynamic perturbation theory with a hard-sphere fluid as the reference system, the equation of state of the hard-core double Yukawa fluid is derived analytically. Adjusting the hard-core diameter with the Barker and Henderson prescription to account for the repulsive part of the LJ potential, the liquid–vapour coexistence curve of the LJ fluid is computed with such equation of state. The results are compared with simulation data for the LJ fluid and very good agreement is observed. GRAPHICAL ABSTRACT: