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A modified soft-core fluid model for the direct correlation function of the square-shoulder and square-well fluids

Author

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  • Guillén-Escamilla, I.
  • Schöll-Paschinger, E.
  • Castañeda-Priego, R.

Abstract

We propose a simple analytical expression of the direct correlation function for the square-shoulder and square-well fluids. Our approximation is based on an ansatz for the direct correlation function of a modified soft-core fluid, whose parameters are adjusted by fitting the data obtained from Monte Carlo computer simulations. Moreover, it is complemented with a Wertheim-like parametrization to reproduce correctly the direct correlation inside the hard-core. We demonstrate that this approach is in quantitative agreement with the numerical solution of the Ornstein–Zernike equation within the Percus–Yevick approximation. We also show that our results are accurate in a large regime of densities for different interaction ranges and potential strengths. Therefore, this opens up the possibility of introducing the square-shoulder or the square-well potentials as new reference systems in advanced theoretical approximations.

Suggested Citation

  • Guillén-Escamilla, I. & Schöll-Paschinger, E. & Castañeda-Priego, R., 2011. "A modified soft-core fluid model for the direct correlation function of the square-shoulder and square-well fluids," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 390(21), pages 3637-3644.
    • Handle: RePEc:eee:phsmap:v:390:y:2011:i:21:p:3637-3644
    DOI: 10.1016/j.physa.2011.05.031
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