Theoretical framework for confined ion transport in two-dimensional nanochannels.

ABSTRACT: Quantitative understanding of ion transport mechanism is crucial for numerous applications of two-dimensional (2D) nanochannels, but is far from being resolved. Here, we formulated a theoretical framework for both self-diffusion and electromigration of hydrated monatomic ions in various 2D nanochannels (e.g. graphene, h-BN, g-C₃N₄, MoS₂), by molecular dynamics simulations. The self-diffusivity and mobility of ions in 2D nanochannels both increases linearly with ion-wall distance for small hydrated ions, yet keeps constant for large ones. The underlying mechanism reveals that when ions approach water-layers in nanochannels or possess large hydration shell, their hydration shells become severely distorted. This increases the free energy difference between hyd

SUBMITTER: Liao S 

PROVIDER: S-EPMC12276316 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature