title: The effect of counter-ions on the ion selectivity of potassium and sodium ions in nanopores.
abstract: The ion selective transport plays an important role in the function of cell membranes, and promotes the application of artificial permeable membranes. This phenomenon has been studied in case for different diameters and functional groups of nanopores. In this work, we focus on the effect of anions on cation selectivity, in particular the influence of various halide ions on K+ and Na+ selectivity. We adopted molecular dynamics simulations with non-charged nanopores under constant temperature and uniform concentration. The results show K+-selectivity in the solution with Cl- and Na+-selectivity in the solution with Br- and I-. This selectivity, on the contrary, disappears in the solution with F-. We also investigate the change of the hydration shell of ions and cation-anion interactions between in the bulk region and in the nanopores, which could explain this selective phenomenon.
authors.affiliation: Department of Mechanical Engineering, Sogang University, Seoul, Republic of Korea.
authors.forename: Dai
authors.initials: D
authors.lastname: Tang
authors.forename: Daejoong
authors.initials: D
authors.lastname: Kim
mesh_terms: D000838:Anions; D001966:Bromine / Q000737:chemistry; D002412:Cations; D002462:Cell Membrane / Q000378:metabolism*; D002713:Chlorine / Q000737:chemistry; D005461:Fluorine / Q000737:chemistry; D007455:Iodine / Q000737:chemistry; D007477:Ions / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D058608:Nanopores; D011188:Potassium / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry; D012984:Software; D013696:Temperature
chemical_list: D000838:Anions; D002412:Cations; D007477:Ions; D005461:Fluorine; D002713:Chlorine; D007455:Iodine; D012964:Sodium; D011188:Potassium; D001966:Bromine
keywords: halide ions; hydration shell of ion; ion selectivity; potassium and sodium