Molecular Simulation and Preparation of Molecularly Imprinted Polymers with L-Menthone as Template
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Abstract:
A molecular simulation method was presented for molecularly imprinted polymerization system using L-Menthone as template and 4-Vinylbenzoic acid (VBA), methacrylic acid (MAA) , acrylamide (AM), and acrylic acid (AA) as functional monomers. The optimal geometry configuration, energy, reaction ratio and binding energy of the pre-polymerization systems were simulated by a semi-empirical method (PM3) and Amber MM methods with Hyperchem 8.0 software. The monomer which provided the largest binding energy was then chosen for the synthesis of molecularly imprinted polymers (MIPs). The results showed that MAA gave stronger bonding interaction with L-Menthone than other monomer molecules. The resultant MIPs were characterized by field emission scanning electron microscope (FESEM), FT-IR analysis, static adsorption test, Scatchard analysis and adsorption model evaluation. FT-IR analysis demonstrated that the hydrogen bonding interaction was the main force between L-Menthone and MAA，which was conformed to the simulation results. The static adsorptive experiment indicated that the adsorption amount of MIPs to L-Menthone was stronger than non-molecularly imprinted polymers (NMIPs). Scatchard analysis and adsorption isotherms model evaluation indicated that there was only one kind of recognition site in L-Menthone-MIPs with the max adsorption capacity (Qmax) of 47.84 μmol/g, and adsorption process of MIPs was in accord with Langmuir adsorption model.
