Abstract
Molecular dynamics simulations are used to study water transport through nanopores with highly polar rims formed in atomically thin membranes, where the partial charges are determined by the types of atoms and chemical groups attached at the nanopore rims. Our simulations reveal that the dynamics of water passing through nanopores can be dramatically affected by its Coulomb coupling with the nanopore rims. Highly polar rims, especially with negatively charged edge atoms, can transiently bind neighboring waters by hydrogen bonds and help them pass through the nanopores, which can increase the effective cross-sections of nanopores for passing water. On the other hand, strong binding of water to the rims can block its transport through the nanopores. These observations can be implemented in designs of synthetic nanopores with a controllable molecular transport.
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