Theory-Guided Design of a Method to Obtain Competitive Balance between U(VI) Adsorption and Swaying Zwitterion-Induced Fouling Resistance on Natural Hemp Fibers

The competitive balance between uranium (VI) (U(VI)) adsorption and fouling resistance is of great significance in guaranteeing the full potential of U(VI) adsorbents in seawater, and it is faced with insufficient research. To fill the gap in this field, a molecular dynamics (MD) simulation was employed to explore the influence and to guide the design of mass-produced natural hemp fibers (HFs). Sulfobetaine (SB)- and carboxybetaine (CB)-type zwitterions containing soft side chains were constructed beside amidoxime (AO) groups on HFs (HFAS and HFAC) to form a hydration layer based on the terminal hydrophilic groups. The soft side chains were swayed by waves to form a hydration-layer area with fouling resistance and to simultaneously expel water molecules surrounding the AO groups. HFAS exhibited greater antifouling properties than that of HFAO and HFAC. The U(VI) adsorption capacity of HFAS was almost 10 times higher than that of HFAO, and the max mass rate of U:V was 4.3 after 35 days of immersion in marine water. This paper offers a theory-guided design of a method to the competitive balance between zwitterion-induced fouling resistance and seawater U(VI) adsorption on natural materials.