A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions (Q288209)

This work considers the question, how to incorporate a mutual impenetrability of ions into thermodynamic simulations based on the Nernst-Planck approach, which considers ion fluxes in solutions. The principal studied effect is mimicked by the consideration of hard-sphere ions that allows for reducing of calculations utilizing the Dirac delta function properties. The strongest point of this article is a representation of the results for realistic \(K^+\) and \(Cl^-\) ions in solutions given in the dimensional form. Thus, they provide an opportunity to discuss various concentration distributions accordingly to testable data of physical chemistry.