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

ABSTRACT: 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 pe

SUBMITTER: Zhou F 

PROVIDER: S-EPMC8954457 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature