Water purification modeling by functionalized hourglass-shape multilayer nano-channel

Abstract

In this study, inspired by the overall structure and operation of the aquaporin channel, graphene-based nanochannels are proposed to be used as potential membranes for the water purification process. To this end, an hourglass-shaped channel has been designed using the three-layer porous graphene sheets and the effects of some main channel's elements, such as the channel bending angle and attached functional groups to it, on the filtration performance have been examined by using molecular dynamics simulations. We find that a suitable bending channel shape can improve the channel efficiency, i.e. both the water permeability and the ion rejection rate of the suitable bent channels were more than for the straight channels. In addition, regarding the different functionalized channels, the half-functionalized channels were more efficient than the completed functionalized ones. Furthermore, by monitoring the dynamics of water molecules as they pass through the narrowest part of the channels, it was found that water molecule rotation assists water transport. © 2023 Elsevier Inc.