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Molecular dynamics simulations of molecularly imprinted polymer approaches to the preparation of selective materials to remove norfloxacin
Author(s) -
Kong Yu,
Wang Ningwei,
Ni Xiaoni,
Yu Qiyi,
Liu Hong,
Huang Weihong,
Xu Wanzhen
Publication year - 2016
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.42817
Subject(s) - molecularly imprinted polymer , adsorption , ethylene glycol dimethacrylate , molecular imprinting , polymer , ethylene glycol , selective adsorption , materials science , chemical engineering , molecular dynamics , langmuir adsorption model , monomer , functional polymers , norfloxacin , selectivity , polymer chemistry , copolymer , chemistry , organic chemistry , methacrylic acid , computational chemistry , catalysis , composite material , biochemistry , antibiotics , ciprofloxacin , engineering
A novel molecularly imprinted polymer (MIP) designed by molecular dynamics (MD) simulations was successfully prepared with norfloxacin as a template molecule, methyl acrylic acid as a functional monomer, and ethylene glycol dimethacrylate as a crosslinker. According to the theoretical prediction and experimental preparation methods, three kinds of molecular imprinting materials were designed and synthesized with MD simulations and molecular imprinting technology. The best ratio of the template to the functional monomer to the crosslinker was 1:8:40 in these studies. The experimental results illustrate that the MD simulations were credible in compounding the components of the MIPs. The structure of the prepared polymers were characterized with various methods. To analyze the adsorption performances, many kinds of static adsorption tests, including kinetic, isotherm, and selectivity tests, were used. The results indicate that the novel adsorbents conformed to the pseudo–second‐order kinetic equation and followed the Langmuir isotherm model. The adsorption amounts of MIP2 at a ratio of 1:8:40 were about 29.35 mg/g at 298 K . The selective adsorption and reusable performance of norfloxacin were excellent. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 132 , 42817.