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Marco Heinen, Elshad Allahyarov and Hartmut Löwen Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions Journal of Computational Chemistry 35

Article first published online: 9 OCT 2013 | DOI: 10.1002/jcc.23446

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A numerically robust and efficient Fourier–Bessel transform technique is applied to solve liquid integral equations for ion pair correlations in electrolytes, in an arbitrary number of spatial dimensions. The method is applicable in very large ranges of ion size and charge asymmetries, including values that correspond to micrometer-sized charged colloidal particles in electrolytes of sub-nanometer-sized, monovalent microions. The accuracy of the approximate liquid integral equation predictions is investigated in comparison with numerically expensive molecular dynamics simulations.

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