Water permeation through single-layer graphyne membrane.
Water permeation through single-layer graphyne membrane.
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DOI：
10.1063/1.4817596
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发表时间：
2013-08
期刊：
影响因子：
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通讯作者：
J. Kou;Xiaoyan Zhou;Yanyan Chen;Hangjun Lu;Fengmin Wu;Jintu Fan
中科院分区：
文献类型：
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作者：
J. Kou;Xiaoyan Zhou;Yanyan Chen;Hangjun Lu;Fengmin Wu;Jintu Fan
我们报道了水分子通过单层石墨烯-3膜的自发和连续渗透的分子动力学模拟。我们发现石墨烯-3膜比相似孔径的（5,5）碳纳米管膜对水分子的渗透性更强。单层石墨烯-3膜具有显著的水渗透性，这是由于单层石墨烯-3膜形成了氢键，它将单层石墨烯-3膜两侧的水分子连接起来，有助于克服纳米孔的阻力，并且在孔入口处具有相对较低的能垒。因此，单层石墨烯-3膜在海水淡化、污水过滤等方面具有很大的应用潜力。
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.