Theoretical design and preparation of molecularly imprinted polymers of formaldehyde and acrylamide

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...

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Bibliographic Details
Published in:Journal of polymer research 2021-11, Vol.28 (11), Article 433
Main Authors: Liu, Jun-bo, Chang, Hanqi, Zhao, Wensi, Liang, Dadong, Tang, Shanshan, Jin, Ruifa
Format: Article
Language:English
Subjects:
Acrylamide
Adsorption
Benzaldehyde
Characterization and Evaluation of Materials
Chemical equilibrium
Chemistry
Chemistry and Materials Science
Crosslinking
Formaldehyde
Glyoxylic acid
Imprinted polymers
Industrial Chemistry/Chemical Engineering
Kinetic equations
Original Paper
Polymer Sciences
Selectivity
Self-assembly
Stability analysis
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Summary: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.
ISSN:1022-9760
1572-8935
DOI:10.1007/s10965-021-02724-6