Water permeation through single-layer graphyne membrane

J. Kou, X. Zhou, Y. Chen, H. Lu, F. Wu, Jintu Fan

Research output: Journal article publicationJournal articleAcademic researchpeer-review

58 Citations (Scopus)


We report the molecular dynamics simulations of spontaneous and continuous permeation of water molecules through a single-layer graphyne-3 membrane. We found that the graphyne-3 membrane is more permeable to water molecules than (5, 5) carbon nanotube membranes of similar pore diameter. The remarkable hydraulic permeability of the single-layer graphyne-3 membrane is attributed to the hydrogen bond formation, which connects the water molecules on both sides of the monolayer graphyne-3 membrane and aids to overcome the resistance of the nanopores, and to the relatively lower energy barrier at the pore entrance. Consequently, the single-layer graphyne-3 membrane has a great potential for application as membranes for desalination of sea water, filtration of polluted water, etc. © 2013 AIP Publishing LLC.
Original languageEnglish
Article number064705
JournalJournal of Chemical Physics
Issue number6
Publication statusPublished - 14 Aug 2013
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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