Hydrating and dehydrating dynamics process as an ion entering a carbon nanotube

Abstract

Ion transport within confined environments, like nanopores and nanotubes, is pivotal for advancing a range of applications, including biosensors, seawater desalination, and energy storage devices. Existing research does not sufficiently delve into the alterations in ion hydration structure, a key element that significantly influences ion transport properties in such confined environments. Here, we report a theoretical model comprehensively considering the interplay between ions and nanotubes. By incorporating the effect of orientational competition, our model effectively predicts both the change in hydration structure and the free energy profile during an ion's transition from bulk water into a nanotube. These predictions match closely with the results from molecular dynamics simulations.