Dehydration impeding ionic conductance through two-dimensional angstrom-scale slits

Abstract

There has been long-standing academic interest in the study of ion transport in nanochannel systems, owing to its vast implications in understanding the nature of numerous environmental, biological and chemical processes. Here, we investigate ion transport through two-dimensional slits using molecular dynamics simulations. These slits with angstrom-scale height dimensions can be realistically replicated in the simulation, which leads to direct comparisons between simulations and experiments. In particular, this new confining geometry allows the size exclusion effect to be unambiguously decoupled from other mechanisms. As the slit size approaches the ultimate scale, dehydration at the entry impedes the ionic conductance significantly, and even induces a complete ion rejection. We demonstrate that energy barriers required to accomplish the ion permeation can be theoretically connected to the partial dehydration process. The proposed model is further validated by simulations. Our results offer insights into the atomistic details of ion permeation, which may also shed light on developing effective ways for water filtration and desalination.