The preparation and removal performance of carbamazepine/oxcarbazepine double template magnetic molecularly imprinted polymers

• Itaconic acid was preferred as functional monomer by molecular simulation. • CBZ/OXC-MIPs showed better adsorption performance than single template MIPs. • CBZ/OXC-MIPs showed high adsorption selectivity for CBZ and OXC. • The adsorption mechanism was revealed by molecular simulation and characterization. • The synthesized CBZ/OXC-MIPs had magnetic properties. Double template magnetic molecularly imprinted polymers (CBZ/OXC-MIPs) with specific recognition for carbamazepine (CBZ) and oxcarbazepine (OXC) were prepared using surface molecular imprinting and magnetic response imprinting techniques. Itaconic acid (IA) was selected as functional monomer by annealing simulation algorithm. The preparation of CBZ/OXC-MIPs was optimized from the ratio of template molecules to functional monomer, the dosages of crosslinker and solvent, and the ratio of CBZ to OXC. Characterization analysis showed that the imprinted polymer was successfully prepared with magnetic properties, and had a porous structure with pore sizes mainly distributed between 1 nm and 2 nm. Adsorption experiments suggested that the adsorption process of CBZ/OXC-MIPs was well fitted with the Freundlich model, and there were high and low affinity adsorption sites in CBZ/OXC-MIPs. The adsorption reached the optimal equilibrium at about 30 min, which conformed to the pseudo-second-order kinetic model. CBZ/OXC-MIPs showed a specific recognition in competitive adsorption, and the adsorption capacity decreased by 3.39% after 10 cycles of regeneration. Molecular simulation and characterization demonstrated that the selective adsorption mainly depended on van der Waals forces, hydrogen bond, and electrostatic interaction.