Scale-Up of Latex Reactors and Coagulators: A Combined CFD-PBE Approach
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The successful production of a wide range of polymer latex products relies on the ability to control the rates of particle nucleation, growth and coagulation in order to maintain control over the particle size distribution (PSD). The development of advanced population balance models (PBMs) has simplified this task at the laboratory scale, but commercialization remains challenging as it is difficult to maintain control over the composition (i.e. spatial distributions of reactant concentration) of larger reactors. The objective of this thesis is to develop and test a combined Computational Fluid Dynamics (CFD) -PBM hybrid modeling framework. This hybrid modeling framework can be used to study the impact of changes in process scale on product quality, as measured by the PSD. The modeling framework developed herein differs from previously-published frameworks in that it uses information computed from species tracking simulations to divide the reactor into a series of interconnected zones, thereby ensuring the reactor is zoned based on a mixing metric. Subsequently, an emulsion polymerization model is solved on this relatively course grid in order to determine the time evolution of the PSD. Examination of shear rate profiles generated using CFD simulation (at varying reactor scales) suggests that, dependent on conditions, mechanically-induced coagulation cannot be neglected at either the laboratory or the commercial scale. However, the coagulation models that are formulated to measure the contributions of both types of coagulation simultaneously are either computationally expensive or inaccurate. For this reason the decision was made to utilize a DLVO-coagulation model in the framework. The second part of the thesis focused on modeling the controlled coagulation of high solids content latexes. POLY3D, a CFD code designed to model the flow of non-Newtonian fluids, was modified to communicate directly with a multi-compartment PBM. The hybrid framework was shown to be well-suited for modeling the controlled coagulation of high solid content latexes in the laminar regime. It was found that changing the size of the reactor affected the latex PSD obtained at the end of the process. In the third part of the thesis, the framework was adapted to work with Fluent, a commercial CFD code, in order to investigate the scale-up of a styrene emulsion polymerization reaction under isothermal conditions. The simulation results indicated that the ability to maintain good control of the PSD was inversely related to the reactor blend time. While the framework must be adapted further in order to model a wider range of polymerization processes, the value of the framework, in obtaining information that would otherwise be unavailable, was demonstrated.