Journal
NANOSCALE
Volume 11, Issue 17, Pages 8449-8457Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9nr00317g
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Funding
- National Natural Science Foundation of China [11772319, 11572307, 11525211, 11802302]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB22040402]
- Fundamental Research Funds for the Central Universities [WK2090050040, WK2090050043]
- Young Elite Scientists Sponsorship Program by CAST [2016QNRC001]
- National Postdoctoral Program for Innovative Talents [BX201700225]
- Anhui Provincial Natural Science Foundation [1808085QA07]
- China Postdoctoral Science Foundation [2017M620264]
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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.
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