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Abstract: The B3LYP/6-31G(d,p) level was performed to simulated the formaldehyde (HCHO), a molecularly imprinted self-assembly system with acrylamide (AM) as the functional monomer. HCHO-molecularly imprinted polymers (MIPs) were prepared using thermally initiated precipitation polymerisation based on the calculation results. The adsorption, selectivity and stability of HCHO-MIPs were characterised and analysed. The results revealed that the complex with an orderly arrangement of HCHO and AM had the lowest configurational energy (-109.51 kJ/mol) when the ratio of HCHO and AM was 1:4, and the cross-linking agent was pentaerythritol triacrylate. HCHO-MIPS prepared using HCHO, AM and PETA in the ratio of 1:4:16 had the best imprinting effect under certain conditions: 289-K temperature, 400-mg/L HCHO solution concentration, and 400-min absorption time. The maximum clear adsorption capacity and dissociation-equilibrium constants were 54.67 mg/g and 72.46 mg/L, respectively. The pseudo-second-order kinetic equation was used to fit the adsorption capacity. Thermodynamic studies showed that the adsorption of HCHO by HCHO-MIPs was an exothermic process. The selectivity study showed that the adsorption capacity of HCHO-MIPs for HCHO was higher than that of benzaldehyde, propionaldehyde and glyoxylic acid, showing a strong specific adsorption capacity. The HCHO-MIPs prepared using this synthetic strategy exhibited better adsorption, selectivity and stability
Template and target information: formaldehyde, HCHO
Author keywords: adsorption capacity, Computational simulation, formaldehyde, molecularly imprinted polymer, Preparation