Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation.

Water desalination through membranes is an excellent way to access drinking water. Among two-dimensional nanosheet membranes for water desalination, carbon nitride (CN) nanosheet has been considered as a promising membrane by researchers because of its inherent structure and mechanical strength. In this work, molecular simulations were used to study the efficiency of the pristine CN nanosheet in the water desalination process using applied hydrostatic pressure to the system. In our simulation box, the CN nanosheet was placed in the center of the simulation cell in an aqueous ionic solution. Due to the applied pressure to the system, water molecules overcame the forces that prevented them from passing through the CN, and therefore, they passed through the CN membrane. The water flux and water permeability of considered systems were obtained. Also, for more investigation, water density, radial distribution function of ions, the water density map, and hydrogen bonds of the system were conducted. The results demonstrated that the CN membrane is an effective membrane for desalination even at low pressures with the acceptable water flux and salt rejection.