Modeling molecularly imprinted polymer mechanics

Abstract Modeling of molecularly imprinted polymers has become widespread within the field. The majority of this at the present time is focused on the interactions of a given template or target molecule with one or more functional monomers, providing instruction on the likely binding mechanisms of particular interactions for the selecting reagents providing the greatest affinity in synthesis. The methods used are predominantly quantum mechanical molecular models. Less common, however, is analysis of full prepolymerization mixtures and polymers atomistically by alternative molecular modeling techniques, and theoretical models for the analysis of mesoscopic properties and synthetic mechanisms. Each area contributes to the general understanding of the mechanisms of imprinted polymers, an area that can be difficult to explore empirically. Understanding the workings of molecular imprinting, however, will doubtlessly contribute to the more practical applications of the technology, aiding in the design of more sophisticated materials in the future.