ArticleACS applied materials & interfaces2022
Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment.
Article in ACS applied materials & interfaces, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes.Journal of chemical theory and computation · 2024Article
- Microbial membrane transport proteins and their biotechnological applications.World journal of microbiology & biotechnology · 2024Review
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4 authors.
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Abstract
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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