A parametrisation of the direct correlation function for the square-shoulder fluid

作者：Guillen Escamilla I; Schoell Paschinger E; Castaneda Priego R^*

来源：Molecular Physics, 2010, 108(2): 141-150.

DOI：10.1080/00268970903539592

• square-shoulder fluid
• simple fluids
• direct correlation functions
• Ornstein-Zernike

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.

• 出版日期2010