Abstract:Establishment of the radial distribution function by solving the Ornstein-Zernike equation is still an important problem, even more than a hundred years after the original paper publication. New strategies and approximations are common in the literature. A crucial step in this process consists in defining a closure relation which retrieves correlation functions in agreement with experiments or molecular simulations. In this paper, the functional Taylor expansion, as proposed by J. K. Percus, is applied to intr… Show more
“…Although the use of the HNC approach requires numerical solutions of the Ornstein-Zernike (OZ) integral equations, these solutions are expected to be considerably more accurate in capturing strong ion correlations than their MSA counterparts. 137,138 In spite of additional computation cost, this gain in accuracy might represent a good compromise whenever ne details of equilibrium distributions close to interfaces are required, as is the case for the calculation of the zeta potential close to a highly charged pore surface.…”
In many practical applications ions are the primary charge carrier and must move through either semipermeable membranes or through pores, which mimic ion channels in biological systems. In analogy to...
“…Although the use of the HNC approach requires numerical solutions of the Ornstein-Zernike (OZ) integral equations, these solutions are expected to be considerably more accurate in capturing strong ion correlations than their MSA counterparts. 137,138 In spite of additional computation cost, this gain in accuracy might represent a good compromise whenever ne details of equilibrium distributions close to interfaces are required, as is the case for the calculation of the zeta potential close to a highly charged pore surface.…”
In many practical applications ions are the primary charge carrier and must move through either semipermeable membranes or through pores, which mimic ion channels in biological systems. In analogy to...
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