Computer simulation of a forced drift of lithium ions through graphene membranes

Abstract

A drift of Li⁺ ions upon electric interactions in a planar channel formed by graphene sheets and a cell separated by two graphene membranes with pores of various types has been investigated by the molecular dynamics method. The optimal size of the planar channel gap is determined based on the character of the ion dynamics and the ion effect on the physical properties of the graphene sheets. A set of graphene sheets with divacancies demonstrates the best throughput of lithium ions among six sets of membrane pairs. The ions passing through the membrane are found to affect the kinetic characteristics of the graphene membranes.