Abstract
Molecular dynamics simulations were performed to investigate the performance of functionalized graphenylene membranes for seawater desalination in terms of water permeability and salt rejection. For this purpose, the functionalized graphenylene nanosheet was inserted in the simulation cell containing sodium and chloride ions. Then, molecular simulations were done for four different membrane-based systems (P1, P2, P3, and P4) under different external pressures to obtain the water permeability and salt rejection of all systems. The results demonstrated that system P1 owning fluorinated pore, shows the best performance among all systems with permeability of 11,032 L.m−2.h−1.bar−1 and 99.4% salt rejection at P = 10 MPa. Also, system P3 with combined functional fluorine and hydroxyl groups at the pore, revealed the permeability of 9293 L.m−2.h−1.bar−1 and 100% salt rejection at P = 5 MPa. Therefore, the hydrophilic chemical functions improve the desalination performance of membrane, which can be considered in design of water desalination systems.
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