Theoretical Investigation of the Imprinting Efficiency of Molecularly Imprinted Polymers

Molecular imprinting is an emerging tool for the design of structured porous materials having a precise arrangement of functional groups within pores of a controlled size and shape. Such controlled specificity in principle can offer a scope of opportunities for molecule-specific recognition applications. In practice, however, molecular recognition is often not fully realized, either due to distortion during the imprinting process or due to incomplete imprinting. Using a mean-field lattice model, we study imprinting efficiency of tetrafunctional monomers using stiff imprinting agents of various sizes and for various preparation conditions. Neglecting imperfections and distortions during gelation and post-treatment, we show that high imprinting efficiencies (i.e., a large number of pores of the needed size and functionality) are hard to achieve. However, monomer−template interactions and preparation conditions can be optimized for a given template size to yield a higher population of high affinity sites.