Ion Permeability and Selectivity in Composite Nanochannels: Engineering through the End Effects

摘要: Ion transport through nanochannels allows ultrafast permeation and highly efficient separation, becoming promising for applications in water purification, mineral biological sensing. Spatial confinement down to the nanometer scale one separate ions by their size, which, however, fails with similar diameters of hydration. This selectivity can be boosted enhancing comparable or even lower than size hydrated ions, forcing hydration shells distorted, destroyed, tuning ion–wall interaction. We perform molecular simulations explore ion processes across graphene exploring end effects where both nanoconfinement chemical functionalization are involved. calculated free-energy profiles that include hopping barriers dehydration/rehydration adsorption/desorption at ends as well diffusivity inside nanochannel. A composite-channel model is then constructed realistic membranes. The related parameters reported here allow us quantitatively analyze performance nanochannel-embedded materials devices, which conclude that, beyond subnanometer may technically challenging large-scale applications, edge engineering functional groups significantly enhance hopping-specific if diffusion-specific gentle.