In:
The Journal of Chemical Physics, AIP Publishing, Vol. 139, No. 6 ( 2013-08-14)
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2013
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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