Modeling water purification by an aquaporin-inspired graphene-based nano-channel

Understanding the mechanism of water and particle transport through thin-film membranes is essential to improve the water permeability and the salt rejection rate of the purification progress. In this research, mimicking from the structure and operation of the aquaporin channel, graphene-based nano-channels were designed to be used as a water filter. The effects of variation of the channel's main elements, such as the width of the bottleneck and charges attached to the channel on its efficiency, were investigated via molecular dynamics simulations. We observe that the water flow through the channel decreases by increasing the charge, while the ion rejection rate of the channel is enhanced. Moreover, we find that the geometry and shape of the bottleneck part of the channel can affect the channel water flow and its selectivity. Finally, the pressure and the flow velocity in the channel were considered by using finite element models, and the results indicate that they are high at the entrance of the channel. The outcomes of this study can be used to improve the molecular knowledge of water desalination, which might be helpful in designing more efficient membranes. Graphical abstract As the piston pushed the solution to pass through the nano-channel, positive and negative ions are remained in the first box, by sensing electric field generated from the attached charges to the bottleneck part of the channel. Atomistic structure of channel is shown in the right part of the figure and the generated electric field is shown in the left part of the figure.