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Developing mathematical theories of the physical world: Open Access research on fluid dynamics from Strathclyde

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

Kiselev, S.B. and Ely, J.F. and Lue, L. and Elliott, J.R. (2002) Computer simulations and crossover equation of state of square-well fluids. Fluid Phase Equilibria, 200 (1). pp. 121-145. ISSN 0378-3812

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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 lambda = 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.