Structural properties of additive binary hard-sphere mixtures. III. Direct correlation functions

Abstract

An analysis of the direct correlation functions $c_{ij}(r)$ of binary additive hard-sphere mixtures of diameters ${\sigma }_s$ and ${\sigma }_b$ (where the subscripts $s$ and $b$ refer to the "small" and "big" spheres, respectively), as obtained with the rational-function approximation method and the WM scheme introduced in previous work [S.\ Pieprzyk \emph{et al.}, Phys.\ Rev.\ E {\bf 101}, 012117 (2020)], is performed. The results indicate that the functions $c_{ss}(r<{\sigma }_s)$ and $c_{bb}(r<{\sigma }_b)$ in both approaches are monotonic and can be well represented by a low-order polynomial, while the function $c_{sb}(r<\frac{1}{2}({\sigma }_b+{\sigma }_s))$ is not monotonic and exhibits a well defined minimum near $r=\frac{1}{2}({\sigma }_b-{\sigma }_s)$, whose properties are studied in detail. Additionally, we show that the second derivative $c_{sb}^{\prime \prime }(r)$ presents a jump discontinuity at $r=\frac{1}{2}({\sigma }_b-{\sigma }_s)$ whose magnitude satisfies the same relationship with the contact values of the radial distribution function as in the Percus-Yevick theory.

11 pages, 8 figures

References in corpus (5)

• Structural and Thermodynamic Properties of Hard-Sphere Fluids
• Class of consistent fundamental-measure free energies for hard-sphere mixtures
• The direct correlation function of a crystalline solid
• Structural properties of additive binary hard-sphere mixtures
• Structural properties of additive binary hard-sphere mixtures. II. Asymptotic behavior and structural crossovers