Atomistic understanding on desalination performance of pristine graphenylene nanosheet membrane at high applied pressures.

Molecular dynamics (MD) simulations are conducted to assess pristine graphenylene membranes' effectiveness in seawater desalination, explicitly focusing on their salt rejection and water permeability capabilities. This study investigates the potential of the graphenylene for separation of the Na as monovalent cation, in order to evaluate its further application for separation of the other type of contaminants. To this end, the pristine graphenylene nanosheet is introduced into the simulation box which included the water molecules, sodium and chlorine ions.