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    Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment

    Year: 2022

    Journal: ACS Appl. Mater. Interfaces, Volume 14, JUN 22, page 28174–28185

    Authors: Guvensoy-Morkoyun, Aysa; Velioglu, Sadiye; Ahunbay, M. Goktug; Tantekin-Ersolmaz, S. Birgul

    Organizations: Scientific and Technological Research Council of Turkey (TUBITAK) [114Y165]; ITU Scientific Research Projects [40761]

    Keywords: carbon nanotube; desalination; molecular dynamics; thin fi lm nanocomposite; biomimetic membrane

    Outstanding water/ion selectivity of aquaporins paves the way for bioinspired desalination membranes. Since the amino acid asparagine (Asn) plays a critical role in the fast water conduction of aquaporins through hydrogen bonding interactions, we adapted this feature by functionalizing carbon nanotubes (CNTs) with Asn. We also studied a nonpolar amino acid and carboxylate functional groups for comparison. Computation of the ideal performance of individual CNTs at atomistic scale is a powerful tool for probing the effect of tip-functionalized CNTs on water and ion transport mechanism. Molecular simulation study suggests that steric effects required for ion rejection compromise fast water conductivity; however, an Asn functional group having polarity and hydrogen bonding capability can be used to balance this trade-off to some extent. To test our hypothesis, we incorporated functionalized CNTs (f-CNTs) into the in situ polymerized selective polyamide (PA) layer of thin film nanocomposite membranes and compared their experimental RO desalination performance. The f-CNTs were found to change the separation environment through modification of cross-linking density, thickness, and hydrophilicity of the PA layer. Asn functionalization led to more cross-linked and thinner PA layer while hydrophilicity is improved compared to other functional groups. Accordingly, water permeance is increased by 25% relative to neat PA with a salt rejection above 98%. Starting from the nanomaterial itself and benefiting from molecular simulation, it is possible to design superior membranes suited for practical applications.
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