Study On Molecularly Imprinted Polymer By Computer Aided Design

Molecularly imprinted polymer (MIP) was a new kind of macromolecular material with high molecular recognition characteristics. Owing to predetermined property with specific recognition capability and wide practicability, it has been developed quickly in recent years.In this paper, copper ion MIP was studied by using computational simulation. The generalized gradient approximation method was used to study Molecular imprinted polymer. The computational method was used to choose the functional monomer for the template in the preparation of MIP. The effect of the functional monomer on the imprinting efficiency of MIP was known by analyzing interaction energy, Mulliken charges populations and the frontier molecular orbital of their complex. And the results from the theoretical model agreed well with those from experiments. The results showed copper ion MIP prepared by oleic acid as the functional monomer has high interaction energy, recognition and stability.It could be known from the above results that the computer aided design was an efficiency method. The computational aided design was further applied in the selection of suitable functional monomer and in the choice of proper solvent for a given template, Aniline. And the models of the template were obtained; the dielectric constant of the selected solvent (Carbon tetrachloride, Benzene, Toluene, Chloroform, Ethanol, Acetonitrile) was correlation with the interaction between a template and its monomer in the computation simulation. The results showed the MIP with the high affinity and selectivity might be prepared by using acrylamide as the functional monomer and CCl4 as solvent.In the experiment, the aniline molecular imprinted polymer was synthesized by the emulsion polymerization approach, used AAM as the functional monomer and CCl4 as the solvent. The results showed the aniline molecular imprinted polymer used AAM as functional monomer adsorbed aniline in water with high velocity and capacity, and two adsorption sites lied in the molecular imprinted polymer, where the experiment results agreed well with those from the computational results.