Steric asymmetry vs charge asymmetry in dilute solution containing large weakly charged ions

Statistical theory of fluids with a complex electric structure: Application to solutions of soft-core dipolar particles

“…is the screening function [57][58][59][60][61] and S αγ (k) are the structure factors of the reference system.…”

Modeling Osmotic Coefficients in Aqueous Solutions of 1-Alkyl-3-methylimidazolim Halides: A Theory That Reflects the Electrical Structure of Ions and ePC-SAFT

“…A general theoretical approach has been systematically developed recently for the description of a variety of Coulombic systems, including solutions of polyelectrolytes, low molecular mass ions, charged colloids, and electrochemical systems. − An advantage of this approach is that it introduces the electrical structure of the charged particles, making it, in principle, possible to describe asymmetric ions with various distributions of charge. Formulated within the random phase approximation (RPA), this approach describes the electrostatic interactions on the level of approximation of the original Debye–Hückel (DH) theory (for point-charge ions, the DH expressions for the electrostatic terms are recovered) but provides an extension of this theory by taking into account the distribution of charge within the ions. − This is in contrast to ePC-SAFT EOS, the model which is the best developed today for engineering applications − but which assumes spherical ions with point-charges at their centers (unrestrictive primitive model) in treating the electrostatic contribution.…”

Statistical field theory of ion-molecular solutions

“…However, scientists have only made the first steps in that direction. Up to now, they have formulated FT models of polarizable polymer solutions [42][43][44][45][46][47][48][49] , salt solutions of polar and multipolar molecules 37,38,50,51 , electrolyte solutions with an explicit account of the polar solvent and ion polarizability 35,36,[52][53][54][55][56] , solutions of liquid crystalline ionic fluids 40,57 , aqueous solutions of the intrinsically disordered proteins 58,59 , and a cluster model of ionic liquids 60 . Despite the evident success achieved in applications of the FT methods to complex ion-molecular systems, they still remain underestimated by chemical engineers and materials scientists, in comparison with the coarse-grained MD simulation methods or the above mentioned RISM theory.…”