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 – Published 23 August 2021
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Abstract

The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach combining accurate molecular dynamics simulation data, the pole structure representation of the total correlation functions, and the Ornstein-Zernike equation are considered. The density, composition, and size-ratio dependencies of the leading poles of the Fourier transforms of the total correlation functions hij(r) of such mixtures are presented, those poles accounting for the asymptotic decay of hij(r) for large r. Structural crossovers, in which the asymptotic wavelength of the oscillations of the total correlation functions changes discontinuously, are investigated. The behavior of the structural crossover lines as the size ratio and densities of the two species are changed is also discussed.

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  • Received 7 May 2021
  • Revised 26 July 2021
  • Accepted 2 August 2021

DOI:https://doi.org/10.1103/PhysRevE.104.024128

©2021 American Physical Society

Physics Subject Headings (PhySH)

  1. Physical Systems
Condensed Matter, Materials & Applied Physics

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

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. III. Direct correlation functions

Sławomir Pieprzyk, Santos B. Yuste, Andrés Santos, Mariano López de Haro, and Arkadiusz C. Brańka
Phys. Rev. E 104, 054142 (2021)

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Vol. 104, Iss. 2 — August 2021

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