Phonon-Fluid Coupling Enhanced Water Desalination in Flexible Two-Dimensional Porous Membranes

Water purification using 2D nanoporous membranes has been drawing significant attention for over a decade because of fast water transport in ultrathin membranes. We perform a comprehensive study using molecular dynamics (MD) simulations on water desalination using 2D flexible membranes where the coupling between the fluid dynamics and mechanics of the membrane plays an important role. We observe that a considerable deformation and fluctuation in the 2D membrane results in an enhanced water permeability (up to 122%) along with a slight decrease in the salt rejection rate (less than 11%). Simulations on harmonically vibrating membranes indicate that the vibrational match at the membrane-water interface can significantly increase the permeance. We conduct mechanical stability tests and discuss the maximum endurable pressure of 2D porous membranes for water desalination. These findings will contribute to advances in applications using ultrathin membranes, such as energy harvesting and molecular separation.