Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination

PG Demingos and RA Pagnussatti and AR Muniz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7311-7319 (2021).

DOI: 10.1021/acs.jpcb.1c03839

Carbon nanothread-derived nanomeshes are highly flexible two-dimensional (2D) structures with tunable pore size and shape, which allows fine control of their transport properties when applied as membranes. In this work, we use molecular dynamics simulations to investigate the performance of several nanomesh structures as membranes for water desalination through reverse osmosis. Results show that these membranes can operate in a wide range of water flow rate, with an optimal point that yields 100% NaCl rejection and water permeability as high as 106 .day(-1) .MPa-1, higher than other nanoporous 2D materials reported in the literature. This promising performance is partially due to the elliptical pores of strained nanomeshes, which allow the passage of rotated water molecules while rejecting hydrated salt ions. Our results show that carbon nanothread-derived nanomeshes have great potential for application in water desalination processes and emphasize the importance of engineering pore shape in 2D materials when applied as reverse osmosis membranes.

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