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AbstractAbstract
[en] The well-being of the ever-escalating world population hinges largely upon the adequacy of clean, fresh water. Desalination is one of the most promising approaches in such an endeavor. Using molecular dynamics simulations, we take a close look at nanoporous hexagonal boron nitride nanosheets as desalination membranes, and study how C dopants affect their performance. The calculations predict that the desalination performance of C-doped BN membranes compares favorably to that of MoS2 membranes: the water flux through the 0% (0CB–0CN), 25% (3CB–0CN), 75% (3CB–6CN), and 100% C terminated BN membrane (6CB–6CN) is 29.9, 47.5, 95.3, and 81.5 molecules ns−1 per pore, respectively, and there is a strong correlation between the water flux and the axial diffusion coefficient. Through our study of the effect of C content on the desalination performance, it is found that more clustering of water molecules at membrane pores due to a smaller hydration free energy and pore energy barrier assists water transport through the pores, and allows a greater water flux. (paper)
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Source
Available from http://dx.doi.org/10.1088/1361-6528/aaf063; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Nanotechnology (Print); ISSN 0957-4484;
; v. 30(5); [11 p.]

Country of publication
BORON COMPOUNDS, CALCULATION METHODS, CHALCOGENIDES, DEMINERALIZATION, ELEMENTS, HYDROGEN COMPOUNDS, MATERIALS, MOLYBDENUM COMPOUNDS, NITRIDES, NITROGEN COMPOUNDS, NONMETALS, OXYGEN COMPOUNDS, PNICTIDES, REFRACTORY METAL COMPOUNDS, SEPARATION PROCESSES, SIMULATION, SOLVATION, SULFIDES, SULFUR COMPOUNDS, TRANSITION ELEMENT COMPOUNDS, WATER
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