We present a validated process model for microgels synthesis by precipitation copolymerization of Vinylcaprolactam with the cross-linker N,N’-methylenebis(acrylamide). Unknown reaction rate constants, reaction enthalpies, and partition coefficients are obtained by quantum mechanical calculations. The remaining parameter values are estimated from reaction calorimetry and Raman spectroscopy measurements of experiments with different monomer/cross-linker compositions. The presented model can be used for example to predict the major reaction locus or to predict the internal particel structure regarding its cross-link distribution. The results were obtained in close and interdisziplinary cooperation of three research groups from chemistry and engineering.
Ind. Eng. Chem. Res. 2017, 56, 14545−14556