Computational design and synthesis of molecular imprinted polymers with high selectivity for removal of aniline from contaminated water.

A computational approach was developed to screening functional monomers and polymerization solvents for rational design of molecularly imprinted polymer (MIP). It was based on the comparison of the binding energy of the complexes between the template and different functional monomers. The effect of the polymerization solvent was included using the polarizable continuum model. According to the theoretical calculation results, the MIP with aniline as template was prepared by emulsion polymerization method using acrylamide (AAM) as functional monomer and divinylbenzene as cross-linker in carbon tetrachloride. The synthesized MIP was then tested by equilibrium-adsorption method, and the MIP demonstrated high removal efficiency to the aniline. The results of this study have indicated the possibility of using computer aided design for rational selection of functional monomers and solvents capable of removal of aniline from contaminated water.