Abstract
In this research, a fabrication of Poly(deep eutectic solvent) composed of choline chloride-methacrylic acid (ChCl-MAA) was developed to cross-link and polymerize through molecular imprinting technology (MIT). The results were analyzed using a simple syringe solid phase extraction (SPE) device combined with Poly(DES)-MIT strategy, with the aim of specifically removing atrazine (ATZ) from agricultural wastewater. Density functional theory was applied for the rapid prediction of optimal molar ratio (1:4) between the template (ATZ) and monomer (DES), yielding highly consistent results with experimental findings. The electrostatic potential (ESP) distributions and the independent gradient model (IGMH) were employed to investigate the types and strengths of weak interactions in Poly(DES). Due to the participation of DES in the polymerization reaction, Poly(DES) exhibited rapid adsorption equilibrium time (120 min) and excellent specificity recognition ability (selectivity factor of 14.02). The HPLC-DAD analysis system exhibited a good linear response in the range of 0.5∼500 mg L−1, with a detection limit (LOD) of 0.26 mg L−1 and a quantitation limit (LOQ) of 0.87 mg L−1. The admirable feasibility for the removal of ATZ (with a recovery rate of 99.93 %) from real agricultural wastewater substantiated the outlook of practical application of Poly(DES)-MIT strategy. In addition, the adsorption rate of Poly(DES) on ATZ only decreased by 5.80 % (from 96.60 % to 90.80 %) after five adsorption–desorption cycles, demonstrating its significant sustainability. This study combined computer-aided design with a novel green DES-mediated polymerization process to construct an environmentally friendly adsorbent with high selectivity for ATZ. From a quantum chemistry perspective, it was demonstrated that Poly(DES) selectively captures ATZ from agricultural wastewater mainly through hydrogen bonding interactions and van der Waals forces. The combined method of theoretical simulation and experimental verification showed vast potential in the field of safe cultivation of medicinal herbs and crops, opening up new possibilities for the precise monitoring of other pollutants in the environment.
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