Computer simulations and crossover equation of state of square-well fluids

S. B. Kiselev, J. F. Ely, L. Lue, J. R. Elliott

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We develop a crossover equation of state (EOS) for square-well fluids with varying well width. This equation yields the exact second and third virial coefficients, and accurately reproduces first-order (high-temperature) perturbation theory results. In addition, this EOS yields the correct scaling exponents near the critical point. We perform extensive new molecular dynamics and Monte Carlo simulations in the one-phase region for varying well widths of λ=1.5, 2.0, and 3.0. We fit the parameters of our EOS to one-phase and two-phase thermodynamic data from our simulations and those of previous researchers. The resulting EOS is found to represent the thermodynamic properties of these square-well fluids to less than 1% deviation in internal energy and density and 0.1% deviation in vapor pressure. © 2002 Elsevier Science B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)121-145
    Number of pages24
    JournalFluid Phase Equilibria
    Volume200
    Issue number1
    DOIs
    Publication statusPublished - 15 Jul 2002

    Keywords

    • Computer simulations
    • Critical point
    • Crossover theory
    • Equation-of-state
    • Square-well fluids
    • Thermodynamic properties
    • Vapor-liquid equilibria

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