Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field

Abstract

Removal of undesired substances from water is a field of investigation recently focused at the nanoscale. Towards this direction, molecular dynamics simulations are conducted in this paper to investigate unwanted ion removal in nanochannel flows. The simulation method incorporates a Poiseuille-like water/ion flow system at the nanoscale where an electric field, of various magnitudes in the range of E = 0.25–1.5 V/Å, is applied perpendicular to the flow, leading anions and cations close to the wall regions, similar to the Capacitive De-Ionization method. The time needed for ions to reach equilibrium, i.e. to flow in the region near the walls while pure water flows in the channel interior, is t = 1.3 ns when E = 1.5 V/Å and t = 4.0 ns when E = 0.25 V/Å, showing a dependency on the value of the electric field. Calculations on density, velocity, and temperature values report on fluid properties to be used in the proposed desalination configuration and could act as a basis to guide novel technological applications and extend to higher scales. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.