Ion transport through a graphene nanopore

TL;DR

This study uses molecular dynamics simulations to explore ion and water transport through a graphene nanopore, revealing how electric fields induce vortices, influence conductance, and affect fluid density and flow.

Contribution

It provides new insights into the mechanisms of ionic and water transport in graphene nanopores under electric fields, including vortex formation and conductance dependence.

Findings

Electric conductance proportional to nanopore diameter.

Electric field induces vortical fluid motions.

Water flux is proportional to applied voltage, independent of pore size.

Abstract

Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of the graphene sheet. The non-uniformity of the ion distribution gives rise to an electric pressure which drives vortical motions in the fluid if the electric field is sufficiently strong to overcome the influence of viscosity and thermal fluctuations. The relative importance of hydrodynamic transport and thermal fluctuations in determining the pore conductivity is investigated. A second important effect that is observed is the mass transport of water through the nanopore, with an average velocity proportional to the applied voltage and independent of the pore diameter. The flux arises as a consequence of the asymmetry in the ion distribution with respect to reflection about the plane of the graphene sheet. The accumulation of liquid molecules in the vicinity of the nanopore due to reorientation of the water dipoles by the local electric field is seen to result in a local increasein the liquid density. Results confirm that the electric conductance is proportional to the nanopore diameter for the parameter regimes that we simulated. The occurrence of fluid vortices is found to result in an increase in the effective electrical conductance.