Modeling solution of flexible polyelectrolyte in explicit solvent

Mixture of flexible polyions with 120 monomer units, equivalent number of oppositely charged counterions and solvent molecules, represented by hard spheres with four square-well off-center sites, was studied by an extension of the product-reactant Ornstein–Zernike theory. Polyions were represented as freely jointed chains of charged hard spheres, and all the species were embedded in continuous dielectric. The calculations were performed varying the concentration of monomer units and strength of interaction between various species. The model is able to mimic rich experimental behavior of polyelectrolyte solutions. 2007 Elsevier B.V. All rights reserved.