Modeling seeded suspension polymerization of core-shell polymer particles using computational fluid dynamics

Abstract

The current study devises a methodology to illustrate phase separation occurring in core–shell structured polymer particles by comprehensively modeling Case II diffusion and reaction kinetics of seeded suspension polymerization using computational fluid dynamics. The model predicted weight and number average molecular weights (3022 kg/mol and 1326 kg/mol) were comparable to actual values (3086 kg/mol and 1387 kg/mol). Dynamic simulations of molecular weight, monomer conversion ratio and particle radius complied with observations reported by experimental studies. Unavailable values were estimated using clustering techniques, neural network models and Hansen solubility parameters. The sensitivity of process parameters on phase separation was examined by Design of Experiments methodology based on model simulations. The percentage sensitivity (which varied between 1% and 12%) of process parameters pertaining to monomer swelling of polymer seeds depended on the radial position in the particle. Reaction temperature demonstrated the highest percentage sensitivity (60%) to phase separation.