Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane

Desalination is an exciting technology to solve the global water problem. In recent years, the graphyne-based membranes have been paid much attention to water purification, because of their high resistance and efficiency, as well as low production cost. Herein, the molecular simulations were done to investigate the salt rejection from aqueous solution through the pristine graphdiyne (graphyne-2) nanosheet. For this purpose, a simulation cell including an aqueous solution of sodium and chloride ions and a graphdiyne membrane has been considered. For ion rejection from aqueous solution, a range of hydrostatic pressures was applied to the box. The water density, radial distribution function, and water density map analysis were studied to investigate the structure of water molecules in different parts of the simulation box including the feed side and the pure water side. The results demonstrated that the graphdiyne membrane has 100% salt rejection at pressures <400 MPa, and its permeability is higher than conventional polymeric membranes.