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

• DOI: 10.1021/acsami.2c03700
• Publication Date: 2022-06-08T16:48:01Z
• Authors: Aysa Güvensoy-Mor...; Sadiye Velioğlu; M. Göktuğ Ahunbay; Ş. Birgül Tanteki...
• Keywords: Surface Modification; Permeance

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