Abstract
Water shortage has become a critical issue. To facilitate the large-scale deployment of reverse-osmosis water desalination to produce fresh water, discovering novel membranes is essential. Here, we computationally demonstrate the great potential of single-walled aluminosilicate nanotubes (AlSiNTs), materials that can be synthesized through scalable methods, in desalination. State-of-the-art molecular dynamics simulations were employed to investigate the desalination performance and structure-performance relationship of AlSiNTs. Free energy profiles, passage time distribution, and water density map were also analyzed to further understand the dependence of transport properties on diameter and water dynamics in the nanotubes. AlSiNTs with an inner diameter of 0.86 nm were found to fully reject NaCl ions while allowing orders of magnitude higher water fluxes compared to currently available reverse osmosis membranes, providing opportunities in water desalination.
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