Journal
MOLECULAR PHYSICS
Volume 104, Issue 15, Pages 2545-2559Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970600808340
Keywords
computer simulations; critical point; crossover theory; equation of state; square-well fluids; solid-liquid equilibria (SLE); surface tension; thermodynamic properties; vapor-liquid equilibria (VLE)
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We present the results of extensive new molecular dynamic (MD) simulations in the one-phase region for square well fluids with well widths lambda = 1.10, 1.15, 1.20, 1.25, 1.375, 1.50, 1.75, 1.90, 2.0, and 2.10. These data have been used in developing a crossover equation of state (CR EOS) for square-well fluids with well widths 1.1 <= lambda <= 2.1. The CR EOS incorporates non-analytic scaling laws in the critical region, and in the limit of low densities yields the exact second and third virial coefficients. Also in the high-temperature region, it reproduces first-order perturbation theory results. The CR EOS was tested against our new MD simulations, and earlier MD and Monte-Carlo (MC) simulations reported by other authors as well. Excellent agreement between calculated values and simulation data for all SW fluids is observed. In combination with the density-functional theory, the CR EOS is also capable of reproducing surface tension simulations with high accuracy. Application of the CR EOS for solid-liquid equilibrium calculations in combination with the Lennard-Jones and Devonshire cell model for the solid phase, is also discussed.
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