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Efficient adsorbents for excess bilirubin removal are extremely important for the treatment of hyperbilirubinemia. However, traditional adsorbents, such as activated carbons and ion-exchange resins, still suffer from dissatisfactory adsorption performance and poor blood compatibility. Herein, we adopted a rational design strategy guided by density functional theory (DFT) calculations to prepare blood-compatible quaternary ammonium group grafted electrospun polyacrylonitrile nanofiber adsorbents. The calculation analysis and adsorption experiments were used to investigate the structure–function relationship between group types and bilirubin adsorption, both indicating that quaternary ammonium groups with suitable configurations played a crucial role in bilirubin binding. The obtained nanofiber adsorbents showed the bilirubin removal efficiency above 90% even at a coexisting BSA concentration of 50 g L−1. The maximum adsorption capacities were 818.9 mg g−1 in free bilirubin solution and 163.7 mg g−1 in albumin bound bilirubin solution. The nanofiber adsorbents also showed considerable bilirubin removal in dynamic adsorption to reduce the bilirubin concentration to a normal level, which was better than commercial activated carbons. Our study demonstrates the high feasibility of a theory-driven design method for the development of grafted electrospun nanofibers, which have good potential as bilirubin adsorbents in hemoperfusion applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Functionalized electrospun nanofibers were applied for the uranium extraction. • Hyperbranched amidoxime groups with assistant groups were grafted. • Photothermal conversion ability was also introduced into the fibers. • The nanofiber adsorbents showed good antibacterial activity. • The uranium extraction capacity reached 9.54 mg g−1 from natural seawater. Uranium extraction from natural seawater is critical to addressing the shortage of uranium resources, but it is a giant challenge. The amidoxime-based adsorbent is regarded as one of the most promising materials for uranium capture, whereas still suffers from low adsorption site utilization and poor selectivity toward U(VI) against V(V). Herein, hyperbranched amidoxime group grafted photothermal electrospun fibers (AOPEI-C-PAN fibers) were reported for highly efficient uranium extraction from seawater. Carbon nanotubes (CNTs) were blended into the electrospun fibers to introduce the photothermal character. Hyperbranched grafting could improve the content of the amidoxime group and bring an assistant group (the amine group). Owing to the large content of functional groups, synergetic coordination interaction and photothermal conversion ability, the novel fiber adsorbents realized a fast adsorption rate (shortening the equilibrium time to 36 h from 60 h compared with the dark condition), high uranium uptake (1738.5 mg g−1 from the Langmuir model) from the uranium spiked seawater and excellent selectivity in U/V binary system (selectivity coefficient = 85.8). Furthermore, Ag nanoparticles could also be loaded onto the CNTs to endow the fibers with antibacterial activity, thereby preventing biofouling. As a result, the uranium extraction capacity of the fiber adsorbent reached 9.54 mg g−1 after 28 days' simulated sunlight irradiation of contact with circular seawater, which is 62.0 % higher than that under dark condition. This study reveals that AOPEI-C-PAN fiber adsorbent holds great potential in practical uranium extraction applications. [ABSTRACT FROM AUTHOR]