Dynamic Modeling for Synthesis of Tailored Microgels with Charged Domains

Charged microgels are promising for different applications due to their multiresponsive nature. Achieving tailored microgel properties necessitates synthesis monitoring and computational modeling. However, process analytics of multicomponent solutions occurring during charged microgel synthesis face challenges. Furthermore, existing modeling approaches employ steady-state models while lacking fully determined kinetic parameter values. In this contribution, we use Raman spectroscopy and indirect hard modeling to measure concentrations of samples obtained during the synthesis of charged microgels and predict the monomer content. Additionally, we derive a dynamic synthesis model for charged microgels including pH dependence. Based on the data obtained from Raman spectroscopy, calorimetry, and quantum mechanical computations, we estimate a complete set of reaction parameter values for the synthesis of poly(N-isopropylacrylamide-co-methacrylic) acid microgels. The dynamic model allows simulation of the microgel synthesis, revealing effects of pH changes. Thus, this work represents an important step toward the model-based production of tailored multiresponsive microgels.