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

Sławomir Pieprzyk, Santos B. Yuste, Andrés Santos, Mariano López de Haro, and Arkadiusz C. Brańka
Phys. Rev. E 104, 054142 – Published 30 November 2021

Abstract

An analysis of the direct correlation functions cij(r) of binary additive hard-sphere mixtures of diameters σs and σb (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 et al., Phys. Rev. E 101, 012117 (2020)], is performed. The results indicate that the functions css(r<σs) and cbb(r<σb) in both approaches are monotonic and can be well represented by a low-order polynomial, while the function csb(r<12(σb+σs)) is not monotonic and exhibits a well-defined minimum near r=12(σbσs), whose properties are studied in detail. Additionally, we show that the second derivative csb(r) presents a jump discontinuity at r=12(σbσs) whose magnitude satisfies the same relationship with the contact values of the radial distribution function as in the Percus-Yevick theory.

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  • Received 27 September 2021
  • Accepted 17 November 2021

DOI:https://doi.org/10.1103/PhysRevE.104.054142

©2021 American Physical Society

Physics Subject Headings (PhySH)

  1. Physical Systems
Statistical Physics & Thermodynamics

Authors & Affiliations

Sławomir Pieprzyk1,*, Santos B. Yuste2,†, Andrés Santos2,‡, Mariano López de Haro3,§, and Arkadiusz C. Brańka1,∥

  • 1Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
  • 2Departamento de Física and Instituto de Computación Científica Avanzada (ICCAEx), Universidad de Extremadura, Badajoz, E-06006, Spain
  • 3Instituto de Energías Renovables, Universidad Nacional Autónoma de México (U.N.A.M.), Temixco, Morelos 62580, Mexico

  • *slawomir.pieprzyk@ifmpan.poznan.pl
  • santos@unex.es; http://www.unex.es/eweb/fisteor/santos/
  • andres@unex.es; http://www.unex.es/eweb/fisteor/andres/
  • §malopez@unam.mx; https://www.ier.unam.mx/academicos/mlh/
  • branka@ifmpan.poznan.pl

See Also

Structural properties of additive binary hard-sphere mixtures

S. Pieprzyk, A. C. Brańka, S. B. Yuste, A. Santos, and M. López de Haro
Phys. Rev. E 101, 012117 (2020)

Structural properties of additive binary hard-sphere mixtures. II. Asymptotic behavior and structural crossovers

Sławomir Pieprzyk, Santos B. Yuste, Andrés Santos, Mariano López de Haro, and Arkadiusz C. Brańka
Phys. Rev. E 104, 024128 (2021)

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Vol. 104, Iss. 5 — November 2021

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