Molecular Simulation Assisted Design and Preparation of Magnetic Molecularly Imprinted Polymers and Their Characteristics

Magnetic molecularly imprinted polymers (MMIPs) were prepared by combining the modified surface imprinted technique with activators generated by electron transfer for atom transfer radical polymerization method to adsorb dibenzothiophene (DBT) specifically. Molecular simulation was successfully introduced for the rational design of MMIPs. Various methods were selected to characterize the structure of the prepared polymers. The results indicated that the specific area and pore volume of MMIPs were 104.755 and 0.115 m2 g−1, respectively. The saturation magnetization of MMIPs was 19.45 emu g−1. A series of adsorption performance experiments were conducted to evaluate the properties of MMIPs. The adsorption performances of MMIPs were investigated by batch adsorption experiments in terms of kinetics, isotherms and selective recognition adsorption. The adsorption amounts of MMIPs were about 31.81 mg g−1 at 298 K, 36.27 mg g−1 at 308 K, and 43.13 mg g−1 at 318 K. The heterogeneous MMIPs were more consistent with Elovich model and sips equation respectively. The resulting MMIPs had high recognition ability and fast binding kinetics for DBT. The selective recognition experiment showed that MMIPs had specific adsorption ability to DBT even if the analogues existed.

Superparamagnetic molecularly imprinted polymers were designed by molecular simulation and prepared by surface imprinted technique. Interaction energies are simultaneously affected by the type of the monomer and the ratio between dibenzothiophene and monomers. The polymers with favorable specific adsorption ability could be quickly separated from the slurry in an applied magnetic field.Figure optionsDownload as PowerPoint slide