Thermodynamic properties for the triangular-well fluid

F. F. Betancourt-Crdenas, L. A. Galicia-Luna, S. I. Sandler

Research output: Contribution to journalArticle

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Abstract

The thermodynamic properties of the triangular-well fluid with a well range of up to twice the hard sphere diameter were studied by means of a new developed equation of state and molecular simulation. This EoS is based on the perturbation theory of Barker and Henderson with the first and second-order perturbation terms evaluated by molecular simulation and then a fit with a simple function based on the radial distribution function of the reference fluid. The thermodynamic properties for the triangular-well fluid were also obtained directly by Gibbs ensemble and NPT Monte Carlo simulations. Good agreement is observed between the proposed EoS and the molecular simulation results. A model for the triangular-well solid is also presented; this has been used to calculate the solid-liquid transition line. Very good agreement is obtained with previously report values for this line and for the triple point temperature and pressure.
Original languageAmerican English
Pages (from-to)2987-2998
Number of pages2687
JournalMolecular Physics
DOIs
StatePublished - 1 Dec 2007
Externally publishedYes

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