Modeling and Prediction of Microgel Synthesis: Conversion, Growth and Structure

Microgels are cross-linked polymer networks in size of 10 - 1000 nm. In this thesis, three predictive models for the synthesis of poly(N-Vinylcaprolactam)-based microgels by precipitation polymerization are developed. The three models address the three characteristic properties of microgel synthesis - conversion, microgel growth and internal structure.

The first model is a reduced two-phase model, which is used for the investigation of the reaction progress and thus conversion in the microgel synthesis. The integration of parameter values from quantum mechanical calculations as well as experimental investigations elucidates the copolymerization of the monomer N-Vinylcaprolactam with the cross-linker. Further, it provides insight into fundamentals of the reaction, such as the primary reaction locus.

The second model describes additionally microgel growth as well as their size distribution. Simulations show the importance of radical absorption and aggregation for the micro