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Many researchers have examined the desalination performance of various kinds of two-dimensional (2D) porous nanosheets prepared by top-down approaches such as forming pores on the plain based on molecular dynamics (MD) simulations. In contrast, it is rare to find MD simulations addressing the desalination performance of a 2D porous nanosheet prepared by bottom-up approaches. We investigated the desalination performance of a 2D porous nanosheet prepared by the assembly of cucurbit[6]uril (CB[6]) via MD simulation. The model 2D CB[6] nanosheet features CB[6] with the carbonyl-fringed portals of 3.9 Å and the interstitial space filled with hydrophobic linkers and dangling side chains. Our MD simulation demonstrated that the 2D porous CB[6] nanosheet possesses a 70 to 140 times higher water permeance than commercial reverse osmosis membranes while effectively preventing salt passage. The extremely high water permeance and perfect salt rejection stem from not only CB[6]’s nature (hydrophilicity, negative charge, and the right dimension for size exclusion) but also the hydrophobic and tightly filled interstitial space. We also double-checked that the extremely high water permeance was attributable to only CB[6]’s nature, not water leakage, by contrasting it with a 2D nanosheet comprising CB[6]-spermine complexes. Lastly, this paper provides a discussion on a better cucurbituril homologue to prepare a next-generation desalination membrane possessing great potential to such an extent to surpass the 2D porous CB[6] nanosheet based on quantum mechanics calculations.

Mechanisms of Efficient Desalination by a Two-Dimensional Porous Nanosheet Prepared via Bottom-Up Assembly of Cucurbit[6]urils