Rational design of molecularly imprinted polymers for the recognition of geosmin: A computer-aided and experimental study

Dummy molecularly imprinted polymers (DMIPs) were prepared by combining the molecular imprinting technique with computer simulation for the selective adsorption of geosmin (GSM). The most stable geometric configuration and single-point energy calculations of the molecules were determined by the density functional theory (DFT) method at the M06–2X/6–31 + G (d, p) and the M06–2X/def2-TZVP level, respectively. Meanwhile, the binding energy at different monomer ratios (1:1, 1:2, 1:3 and 1:4) between dummy template with monomer was calculated. According to the theoretical studies, DMIPs materials were synthesized using methacrylic acid (MAA) as the functional monomer, forming a stable molecular/monomer complex in a 1:3 ratio. The DMIPs were characterized using infrared spectroscopy, scanning electron microscopy, and thermogravimetric analysis. The theoretical adsorption capacity (Qmax) of the obtained DMIPs was 1.23 mg g −1, it was approximately twice that of non-imprinted polymers (NIPs). Additionally, the results of the kinetic experiments showed that the DMIPs achieved adsorption equilibrium within 90 min. The combination of computational simulation and experimental approach can shorten the preparation cycle of DMIPs and improve their performance, enabling its efficient application in the analysis of actual samples.