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 small counterions when its radius is sufficiently large, it can be large-ion selective when its radius becomes comparable to the ion diameters.

中文翻译：

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建模选择性离子吸附到圆柱纳米孔中

已经使用电解质的原始模型和经典的密度泛函理论研究了圆柱孔对离子的选择性。发现中性孔总是表现出对大离子的优先吸附，而不管孔的大小和整体电解质的组成如何。然而，对于带电的纳米孔，孔选择性不仅取决于离子尺寸，还取决于孔半径以及表面电势。当纳米孔的半径足够大时，它优选小反离子；而当纳米孔的半径与离子直径相当时，它可以是大离子选择性的。