A parametrisation of the direct correlation function for the square-shoulder fluid |
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| Authors: | I Guillén-Escamilla E Schöll-Paschinger |
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| Institution: | 1. Departamento de Ciencias Naturales y Exactas, CU-Valles , Universidad de Guadalajara , Ameca, Mexico;2. Department für Materialwissenschaften und Prozesstechnik , Universit?t für Bodenkultu , Muthgase 107, A-1190 Vienna, Austria |
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| Abstract: | We introduce a parametrisation of the direct correlation function for the square-shoulder fluid and demonstrate that this parametrisation is in quantitative agreement with the numerical solution of the Ornstein–Zernike equation within the Percus–Yevick approximation. Moreover, the radial distribution function obtained from the parametrisation reproduces quantitatively Monte Carlo simulation data. Our results show that the parametrisation is accurate over a large regime of densities for different interaction ranges and potential strengths. |
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| Keywords: | square-shoulder fluid simple fluids direct correlation functions Ornstein–Zernike |
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