▎ 摘　　要

Graphene-based materials have aroused great interest for their potential applications in water desalination and purification membranes attributed to their ultrathin thickness, high mechanical strength, and anti-foiling properties. Reverse osmosis (RO) technology is currently the most progressive, energy-saving and efficient separation technology by membranes, therefore the new materials with high strength, strong pollution resistance and excellent performance are urgently needed. The ability of porous graphene to serve as a kind of novel advanced RO membrane is due to two major potential strengths of this atomically thin two-dimensional material, i.e., ultrahigh permeability and super selectivity. Thus, the reverse osmotic properties of the porous graphene membranes should be further investigated theoretically. In this paper, classical molecular dynamics method is used to investigate the reverse osmosis characteristics of brine in hydrogenated porous graphene reverse osmosis membrane. The results show that the water permeation rate increases with the driving force, pore size and temperature increasing, for the pore diameter larger than the hydration radius. The ion rejection rate decreases with the driving force and temperature increasing. Interestingly, as the porous graphene moves in the tangential direction to perform a shearing process, the interception rate of the salt ions can be effectively improved and the concentration difference polarization phenomenon can be reduced with the tangential velocity increasing, although the water flux decreases slightly. The influence mechanism of each parameter on permeability and on water flux are explored by analyzing the hydrogen bond distribution, the ionic hydration in feed solution, and the energy barrier of the water molecules in penetrating process. In order to further evaluate the effects of various parameter changes on the benefits of reverse osmosis membranes, both the selectivity and permeability are calculated to evaluate the tradeoff between permeability and selectivity, indicating that the increase of the pore diameter can obtain both high permeability and selectivity under the shearing circumstance of the membrane. The research results in this paper will provide a theoretical understanding of porous graphene-based desalination membrane and also may be helpful in designing the shearing graphene-based water filtration devices.