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Computer‐aided design and synthesis of magnetic molecularly imprinted polymers with high selectivity for the removal of phenol from water

单体 选择性 吸附 聚合物 分子印迹聚合物 苯酚 分子印迹 化学 化学工程 聚合 高分子化学 有机化学 催化作用 工程类
作者
Wenming Yang,Lukuan Liu,Xiaoni Ni,Wei Zhou,Weihong Huang,Hong Liu,Wanzhen Xu
出处
期刊:Journal of Separation Science [Wiley]
卷期号:39 (3): 503-517 被引量:30
标识
DOI:10.1002/jssc.201500866
摘要

A molecular simulation method was introduced to compute the phenol–monomer pre‐assembled system of a molecularly imprinted polymer. The interaction type and intensity between phenol and monomer were evaluated by combining binding energy and charge transfer with complex conformation. The simulation results indicate that interaction energies are simultaneously affected by the type of monomer and the ratio between phenol and monomers. At the same time, we considered that by increasing the amount of functional monomer is not always better for preparing molecularly imprinter polymers. In this study, three kinds of novel magnetic phenol‐imprinted polymers with favorable specific adsorption effects were prepared by the surface imprinting technique combined with atom transfer radical polymerization. Various measures were selected to characterize the structure and morphology to obtain the optimal polymer. The characterization results show that the optimal polymer has suitable features for further adsorption process. A series of static adsorption experiments were conducted to analyze its adsorption performance, which follows the Elovich model from the kinetic analysis and the Sips equation from the isothermal analysis. To further verify the reliability and accuracy of the simulation results, the effects of different monomers on the adsorption selectivity were also determined. They display higher selectivity towards phenol than 4‐nitrophenol.The results from the simulation of the pre‐assembled complexes are in reasonable agreement with those from the experiment.
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