Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, Harbin Engineering University, Harbin 150001, China.
College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China.
Int J Mol Sci. 2022 Jun 10;23(12):6517. doi: 10.3390/ijms23126517.
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.
铀（VI）（U(VI)）吸附与抗污之间的竞争平衡对于确保 U(VI) 吸附剂在海水中的全部潜力至关重要，但目前对此研究还不够充分。为了填补这一领域的空白，采用分子动力学（MD）模拟来探究影响并指导大规模生产的天然大麻纤维（HFs）的设计。在 HFs（HFAS 和 HFAC）上的偕胺肟（AO）基团旁边构建了含有柔软侧链的磺基甜菜碱（SB）和羧基甜菜碱（CB）型两性离子，以基于末端亲水基团形成水合层。柔软的侧链在波浪的作用下摇摆，形成具有抗污性的水合层区域，同时排斥围绕 AO 基团的水分子。HFAS 表现出比 HFAO 和 HFAC 更好的抗污性能。HFAS 的 U(VI)吸附容量几乎是 HFAO 的 10 倍，在海洋水中浸泡 35 天后，U:V 的最大质量比达到 4.3。本文为天然材料上的两性离子诱导抗污性和海水 U(VI) 吸附之间的竞争平衡提供了一种理论指导的设计方法。
