Structure of the square-shoulder fluid

Abstract

The structural properties of square-shoulder fluids are derived from the use of the rational function approximation method. The computation of both the radial distribution function and the static structure factor involves mostly analytical steps, requiring only the numerical solution of a single transcendental equation. The comparison with available simulation data and with numerical solutions of the Percus–Yevick and hypernetted-chain integral equations shows that the present approximation represents an improvement over the Percus–Yevick theory for this system and a reasonable compromise between accuracy and simplicity.