Molecular dynamics study of electrolyte-filled pores

The structure and dynamics of aqueous electrolyte solutions in cylindrical pores with pore radii of 11.1 Angstrom have been investigated by molecular dynamics simulations. The pores serve as models for porous polymer membrane s that have recently been produced. Polar functionalized pores were modeled by positive and negative surface charges on the cylinder surface. The obse rved correlation between ion mobility and the extent of contact ion pair fo rmation with the surface charges provides a possible explanation for the ex perimentally observed ion selectivity in these pores.