Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification

Two-dimensional carbon materials such as the 2D nanoweb-like graphyne membrane are promising as molecular sieves for energy and environmental applications. Based on the application of water purification - the removal of contaminants from wastewater and seawater - here we use molecular dynamics (MD) simulations to investigate the interplay between mechanical forces, filtration mechanisms, and overall performance for graphyne membranes with different pore sizes. We carry out biaxial tensile tests and verify the superior mechanical robustness and tolerance of graphyne membranes against possible deformations from the membrane installation process. A possible ultimate stress in excess of 15 GPa and an ultimate strain of 1.2-2.7% are determined. We also demonstrate their excellent filtration performance with barrier-free water permeation and perfect rejection of the representative contaminants considered here, including divalent heavy metal salts (copper sulfate), hydrophobic organic chemicals (benzene and carbon tetrachloride), and inorganic monovalent salts (sodium chloride). We find that graphtriyne, with an effective pore diameter of 3.8 angstrom, exhibits an optimal purification performance, because the contaminant rejection rate is more sensitive to pore size than water permeability. In addition, we find that the hydrophobic graphyne membranes exhibit higher rejection rates for hydrophilic contaminants compared to the hydrophobic ones. This size exclusion effect is a result of the larger hydrated radii of hydrophilic species due to stronger interactions between them and water molecules. Finally, we find that the maximum deformation of graphtriyne at the ultimate strain before material failure has only a minor impact on its filtration performance. One of the advantages of using graphyne for water purification is that no chemical functionalization or defects need to be introduced, which maintains the structural integrity of the membrane, and possibly, the long-term device performance.