Optimal design of an imprinted preassembled system by quantum chemical calculations and preparation of a surface-imprinted material for the selective removal of quinoline

In this study, we examined the rational preparation of molecularly imprinted polymers (MIPs) for the selective removal of quinoline from octane. Before the preparation, density functional theory, as one of the methods of quantum chemical calculation, was used for the simulation of a quinoline-imprinted preassembly system. Methacrylic acid turned out to be the more suitable monomer for quinoline compared with acrylamide, and different template-monomer ratios, including 1:1, 1:2, and 1:3, were studied and are discussed. On the basis of the result of molecular simulation, quinoline-imprinted polymers were prepared with a combination of surface imprinting and living polymerization. The prepared quinoline-MIPs were characterized and used as selective adsorbents for batch-mode binding experiments. The fitting result of the adsorption data indicates that the adsorption kinetics and adsorption isotherms of the quinoline-imprinted polymers fit well a pseudo-second-order kinetics model and the Freundlich model, respectively. A selective recognition ability was demonstrated by equilibrium binding analysis. This study will provide needful guidance and a theoretical basis for the preparation of imprinted materials in the field of industrial denitrification. (C) 2014 Wiley Periodicals, Inc.