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Reformulation of the Ornstein-Zernike relation for a homogeneous isotropic fluid of spherical symmetry.

Sócrates A Rivera-CereceroMarcelo Lozada-Cassou
Published in: The Journal of chemical physics (2023)
A reformulation of the Ornstein-Zernike equation for a homogeneous isotropic fluid composed of m species, with spherical symmetry, is formally derived. Based on a factorization of matrices of composed functions, this reformulation provides an interesting new set of functions. As a test to this reformulation, the resulting equations are solved for a binary mixture of hard spheres and compared to those obtained from the standard solution of the Ornstein-Zernike equation and with molecular dynamics simulations.
Keyphrases
  • molecular dynamics simulations
  • molecular docking
  • ionic liquid