▎ 摘　　要

At present, there is a general contradiction between permeability and selectivity of reverse osmosis (RO) membranes for desalination; a membrane with higher water permeability will give a lower salt rejection or selectivity, and vice versa. In this work, single-layer nanoporous graphene is used as RO membrane to investigate the effects of pore shape to reduce this contradiction by molecular dynamics simulations. Two kinds of pores (round and rectangular pores) with different sizes are simulated. For round pore, although the water permeability increases with the increase of the pore size, the salt rejection rate drops rapidly. For rectangular pore, reasonable designed pore structure can achieve improved water permeability and high salt rejection of graphene membrane by keeping one-dimensional length (i.e. the width) of the pore less than the size of the hydrated ions and increasing the other dimensional length. The restriction of one dimension can prevent the passage of hydrated ions through the pore effectively. This 'one-dimensional restriction' provides a simple strategy for designing RO membrane with variable pore structures to obtain a better desalination performance.