Abstract
It is greatly important to improve water transport efficiency while maintaining strong salt rejection for nanoporous graphene membranes used in reverse osmosis seawater desalination. In this work, molecular dynamics simulations were applied to investigate water transport through sub-1 nm diameter graphene nanopores with different geometries under external electric fields. It was found that water concentration inside the nanopore with armchair edges increases with the electric field intensity. From analysis in micro-characteristics, water molecules become more structured and polarized near the nanopore armchair edges with a higher electric field intensity, indicated by the narrower distribution of water orientation, the longer water residence time and more hydrogen bonds per water molecule. With a specially designed armchair-edged graphene nanopore, the efficiency in reverse osmosis desalination was explored under external electric fields. Significantly enhanced water permeability was obtained that ~40 times higher than the existing desalination membranes while still remaining a complete salt rejection due to the accumulation of water and its improved transport velocity inside the nanopore.
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