ArticleMembranes2026
Computer Simulation-Guided Rational Design of Sulfadiazine-Imprinted Polymers for High-Efficiency Adsorption of Antibiotics in Complex Aquatic Matrices.
Article in Membranes, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
To address the limited selectivity of conventional membrane materials toward sulfonamide antibiotics, this study employed a DFT calculation approach to optimize the design of a molecularly imprinted system for sulfadiazine (SDZ). A hierarchical set of template molecules-aniline (ANL), sulfanilamide (SNM), and SDZ-was introduced to systematically elucidate structure-dependent template-monomer matching mechanisms in sulfonamide imprinting systems. Through rational screening, trifluoroethyl methacrylate (TFEMAA) was identified as the optimal functional monomer, with an optimal imprinting molar ratio of 1:4 (SDZ to TFEMAA). Guided by the simulation results, SDZ molecularly imprinted polymers (MIPs) were synthesized via precipitation polymerization and systematically characterized for their morphology and recognition properties. The MIPs exhibited a well-defined spherical morphology with abundant imprinted cavities, achieving adsorption equilibrium within 1.5 h. The adsorption kinetics followed a pseudo-second-order model, indicating a chemisorption-dominated process. Scatchard analysis revealed the presence of both high- and low-affinity binding sites in the MIPs. Selectivity experiments, quantified by distribution coefficients (K
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