Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations

BZ Wu and HB Jin and JR Yin and W Zhang and XQ Tang and P Zhang and YH Ding, CARBON, 123, 688-694 (2017).

DOI: 10.1016/j.carbon.2017.08.005

As new nanoporous materials, graph-n-yne membranes may have several potential applications in water purification and salt rejection. The simulation results from molecular dynamics (MD) method show that graph- n-yne membranes exhibit higher salt rejection and water permeability than conventional reverse osmosis membranes. In high salt concentrations, the salt rejection ratio of graph-4-yne and graph-5-yne declines with the augment of hydrostatic pressure, while water flux across graph-4-yne and graph-5-yne membranes increases. However, hydrostatic pressure does not affect the graph-3-yne membrane on the salt rejection. The negative charged graph-n-yne membrane can improve the water permeability and prevent ions from passing through the membrane. (C) 2017 Elsevier Ltd. All rights reserved.

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