Selectivity of ion transport in narrow carbon nanotubes depends on the driving force due to drag or drive nature of their active hydration shells

Abstract

Molecular dynamics simulations have revealed the important roles of hydration shells of ions transported through ultrathin carbon nanotubes (CNTs). In particular, ions driven by electric fields tend to drag their hydration shells behind them, while for ions transported by pressure, their hydration shells can actively drive them. Given the different binding strengths of hydration shells to ions of different sizes, these active roles of hydration shells affect the relative entry rates and driving speeds of ions in CNTs.