Chemical Physics Letters, Vol.709, 116-124, 2018
Modeling selective ion adsorption into cylindrical nanopores
Ion selectivity by cylindrical pores has been investigated using the primitive model of electrolytes and the classical density functional theory. It is found that a neutral pore always exhibits the preferential adsorption of large ions, regardless of the pore size and the bulk electrolyte composition. For a charged nanopore, however, the pore selectivity depends not only on the ion size but also on the pore radius as well as the surface electrical potential. While a nanopore prefers adsorption of small counterions when its radius is sufficiently large, it can be large-ion selective when its size becomes comparable to the ion diameters.