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. Subsequently, MD simulations were conducted by applying different amounts of external pressures in which the temperature changes are investigated as another effective parameter in water permeability and salt rejection properties. Furthermore, the water density map, radial distribution functions, and water density elucidate the performance of the considered membrane in the presence of water molecules, Na+ ions, and Cl− ions. The optimum performance of the pristine graphenylene for seawater desalination is achieved at P = 400 MPa and T = 298 K that results in the water flux of 2920 L/m2 h bar and 98.8 % salt rejection. The pristine graphenylene nanosheet shows significant potential in effectively separating salt ions, which has elucidated its importance and subsequently, the functionalized membrane for this application. [Display omitted] •MD simulations were used to analyze graphenylene nanosheets for desalination.•Salt rejection and permeability at varying temperatures and pressures were examined.•A permeability of 251.351 L m −2.h −1.bar −1 and salt rejection of 98.8 % were gained.•Increasing pressure had more impact on water flux than rising temperature.•Graphenylene had an excellent ability to separate salt ions under high pressures.