Modeling RAFT Gelation and Grafting of Polymer Brushes for the Production of Molecularly Imprinted Functional Particles

: RAFT precipitation polymerization was here used for the molecularimprinting of 5-fluorouracil (a drug used in cancer treatment) followed by grafting ofpolymer functional brushes in the particles surface. Materials combining highmolecular recognition capabilities and stimulation triggered by changes in thesurrounding environment (e.g. pH/temperature) have thus been sought. Mathematical modeling of the RAFT copolymerization of vinyl/divinyl monomers was usedto describe the crosslinking process involved in the molecular imprinting step. Thesize of the grafted polymer functional brushes was estimated using models for thecalculation of molecular weight distribution in RAFT homopolymerization. One ofthe goals of this study consists in the development of polymer reaction engineeringtools for the design of synthesis conditions leading to tailored molecularlyimprinted particles with responsive features. A first sketch of the two steps involvedin the production of the MIP responsive particles is here presented. However, theneed for new kinetic studies accounting for specificities of the molecular imprintingand surface extension processes (e.g. presence of template during molecularimprinting and solvent effects) is here identified. Measurements of the dynamics ofgelation and brushes growth are also needed to perform model validation.Improvement on the modeling of RAFT gelation with heterogeneous conditionsavoiding some simplifications and the amelioration of the numerical efficiency inthe calculation of the MWD of RAFT polymers are other issues to be addressed infuture works