▎ 摘　　要

Nanopores in graphene-based membranes have shown great potential in enabling highly efficient water desalination. The effective engineering of these membranes necessitates a fundamental understanding of how the physical structure and chemical details of their nanopores govern their desalination performance. Using molecular dynamics simulations, we investigate how the ionization of the functional groups along the perimeter of the nanopores in single -layer graphene oxide membranes affects water transport and salt leakage. Moderate ionization enhances water transport and leads to higher salt leakage. With further ionization of the functionalization groups, water flux through the pore is reduced while the salt leakage shows little change. The significant role of functionalization groups' ionization in modulating the water flux and salt leakage through the nanopores is attributed to the different organizations of water molecules and ions in and near the pore as the pore becomes charged due to ionization.