Abstract

Recently, 2D materials, such as graphene, have been successfully implemented as artificial conduits of molecular sizes. The extreme precision with which these structures can be fabricated provides an unprecedented framework for the development of highly specific and efficient devices. In this work, we study the electrophoretic transport of Cs+ ions in a graphene membrane with effective pore heights of 3.4 & Aring; by conducting molecular dynamics simulations. The entrance of the pore is systematically modified to investigate the effect of pore geometry on ionic conductance. Simulation results suggest a significant correlation between ionic conductance and entrance geometry, with a variation of the conductance up to 100% across the studied cases. To explain the observed correlation, two mechanisms involving an intimate relationship between ion dehydration and edge functional groups are proposed. The present study provides theoretical insights that can aid the design of graphene-based membranes with tunable ionic transport properties.