Multiscale Computational Fluid Dynamics-Population Balance Model Coupled System of Atom Transfer Radical Suspension Polymerization in Stirred Tank Reactors.

Partially water-soluble monomers achieve phase equilibrium between aqueous and dispersed phases, and the interphase mass transfer plays a significant role in suspension polymerization. This work developed a computational fluid dynamics model to simulate the liquid-liquid suspension polymerization process. Complex multiphase flow behaviors and multiscale polymer properties were simultaneously simulated using the combination of an Eulerian-Eulerian two-phase flow model, an atom transfer radical polymerization kinetics model, a population balance model (PBM), and an interphase transfer model. The simulation results for monomer conversion, molecular weight (M n), polydispersity index (PDI), and Sauter mean diameter (d 32) agreed well with the experimental data, thereby validating the soundness of the multiscale model. The proposed model was then employed to predict key variables of the polymerization system. The coupled model can benefit the optimization and scale-up of suspension polymerization reactors with such multiscale characteristics. [ABSTRACT FROM AUTHOR]