, Volume 17, Issue 2, pp 391-404

An accurate Van der Waals-type equation of state for the Lennard-Jones fluid

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Abstract

A new equation of state (EOS) is proposed for the Helmholtz energyF of the Lennard Jones fluid which represents the thermodynamic properties over a wide range of temperatures and densities. The EOS is written in the form of a generalized van der Waals equation.F =F u +F v. WhereF u is a hard body contribution andF A an anttractive dispersion force contribution. The expression forF H is closely related to the hybrid Barker Henderson pertubation theory. The construction ofF A is accomplished with the Setzmann Wagner optimization procedure on the basis of virial coefficients and critically assessed computer simulation data. A comparison with the EOS of Johnson et al. shows improvement in the description of the vapor liquid coexistence properties, thepvT data. and in peculiar, of the calorie properties. A comparison with the EOS of Kolafa and Nezbeda which appeared after the bulk of this work was finished shows still by about 30%.