Water desalination across functionalized silicon carbide nanosheet membranes: insights from molecular simulations

Computational simulation-driven discovery of novel zeolite-like carbon materials as seawater desalination membranes

“…The first peak indicates the nearest distance between two particles, and there are no other pair of salt ion–water molecules and that their distance is lower than the value of the hydration radius due to the repulsion force between the two particles at the distance lower than the equilibrium state. 68 In contrast, Na + with a narrower hydration radius is more likely to cross the nanopores on the Zeo-C membrane in response to pressure stimulation, which explains the poorer salt rejection of Na + . Moreover, the RDF curves of the same salt ion–water system are not significantly deformed by the evolution of pressures.…”

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes

“…While the points smaller than the hydration radius experience the deletion of other water–salt ion pairs due to the repulsion between neighboring particles falling short of the equilibrium state. 69 In addition, the peak in the RDF curve of water–Na + features a rising and then decreasing trend with the gradual increase in pressure. This illustrates that the hydration shell structure around Na + is destroyed beyond a certain pressure.…”

Magnesium Ion Gated Ion Rejection through Carboxylated Graphene Oxide Nanopore: A Theoretical Study

“…Freshwater scarcity has become a widespread issue due to rapid urbanization and industrialization [ 1 , 2 , 3 ]. The ever-increasing demand for freshwater necessitates the cost-effective purification of seawater, which constitutes 97.5% of the Earth’s water [ 4 , 5 ]. Reverse osmosis (RO) has been proven to be an efficient method for seawater desalination, characterized by lower energy consumption and capital costs [ 1 , 6 , 7 , 8 ].…”

“…Currently, RO accounts for 70% of the global seawater desalination capacity [ 9 ]. Membrane thickness is a critical factor influencing the quality of the RO water desalination process [ 4 , 10 ]. Traditional RO membranes have limited water flux, making freshwater production energy-intensive.…”

“…In practical applications, most synthesized porous graphene membranes possess pore sizes larger than this critical threshold [ 27 , 33 ]. Consequently, researchers often modify the functionalization of the pore periphery or introduce charges to the graphene surfaces to enhance purification efficiency and ion selectivity [ 4 , 24 , 27 , 30 , 34 , 35 , 36 , 37 , 38 ]. For example, ionizing the functionalization groups on the nanopores’ perimeters can increase water flux at the expense of reduced salt rejection [ 35 ].…”