Nanomembrane Containing a Nanopore in an Electrolyte Solution: A Molecular Dynamics Approach

Molecular dynamics simulation is used to acquire information about the characteristics of a nanographene membrane immersed in an electrolyte solution of KCl and subjected to an electric field. The membrane possesses one nanopore. It is shown that the solution contains in addition to hydrated ions, hydrated ion pairs, and hydrated clusters with more than two ions. The fractions of hydrated ions, hydrated ion pairs and hydrated clusters as well as their hydration numbers were also calculated. It was found that the hydration numbers remain constant at low electric fields but decrease at high electric fields. Under the action of an electric field, the K⁺ and Cl^– ions separate on the two sides of graphene, thus generating hydrated ion polarization layers, which result in negative charge density layers and positive ones on the left and right interfaces of the water/graphene. Thus, the neutral graphene becomes asymmetrically charged.