Single-Walled Zeolitic Nanotubes Reject Diffusive Permeation of Aqueous NaCl

This work reports the first-ever simulations of newly synthesized single-walled zeolitic nanotubes (SWZNTs) in aqueous NaCl solution. The interfacial behavior of water is characterized at both the external and internal surfaces of the SWZNT and the dynamics of water transport is quantified through the zeolitic pores. Additionally, it is confirmed that these SWZNTs reject the spontaneous transport of solvated Na+ cations and Cl– anions in both radial directions: core → bulk and bulk → core. The study also shows that ion transport may be possible in the presence of a driving force such as an external electric field. This work demonstrates that these novel materials could find use in desalination membranes and as advanced molecular sieves for ion separation.