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

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

Physica A: Statistical Mechanics and its Applications, 2011, vol. 390, issue 21, 3637-3644

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.

Keywords: Square-shoulder fluid; Square-well fluid; Direct correlation function; Ornstein–Zernike equation; MC simulations (search for similar items in EconPapers)
Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:390:y:2011:i:21:p:3637-3644

DOI: 10.1016/j.physa.2011.05.031

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