Water and Ion Permeation through Electrically Charged Nanopore

Abstract

The behaviour of water and small solutes in confined geometries is important to a variety of chemical and nanofluidic applications. Here we investigate the permeation and distribution of water and ions in electrically charged carbon cylindrical nanopore during the osmotic process using molecular dynamics simulations. In the simulations, charges are distributed uniformly on the pores with diameter of 0.9 nm. For nanopores with no charge or a low charge, ions are difficult to enter. With the increasing of charge densities on the pores, ions will appear inside the nanopores because of the large electronic forces between the ions and the charged pores. Different ion entries induce varying effects on osmotic water flow. Our simulations reveal that the osmotic water can flow through the negatively charged pore occupied by K+ ions, while water flux through the positively charged pores will be disrupted by Cl- ions inside the pores. This may be explained by the different radial distributions of K+ ions and Cl- ions inside the charged nanopores.