Exploiting interior surface functionalization in reverse osmosis desalination membranes to mitigate permeability-selectivity trade-off: Molecular simulations of nanotube-based membranes

Q Lyu and DY Kang and SQ Hu and LC Lin, DESALINATION, 491, 114537 (2020).

DOI: 10.1016/j.desal.2020.114537

Increasing demand for affordable desalinating water has stimulated the vigorous development of reverse osmosis (RO) membranes. To date, the performance of polymeric membranes is limited by the permeability- selectivity trade-off: more permeable membranes lead to a less ideal selectivity and vice versa. Significant efforts have been made to identify new classes of ultra-permeable nanoporous membranes, but such trade-off can still be commonly observed. In this study, we identify the key role of the surface uniformity and chemistry of permeation channels inside nanoporous membranes in mitigating the trade-off. By using highly tunable aluminosilicate nanotubes (AlSiNTs) as a model system, this study demonstrates that, by properly designing the interior surface of AlSiNTs, the materials can offer not only higher water permeability but also a better ability to reject salts. Detailed investigations on the capacity, dynamics, energetics, and distribution of water as well as the free energy landscapes for water molecules and ions are also carried out to understand the permeation mechanisms of species at an atomic level. The outcomes obtained herein can provide guidelines for the rational design of nanotube-based membranes, or porous materials in general, to achieve more efficient and effective desalination processes.

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