Digital Twinning Process for Stirred Tank Reactors/Separation Unit Operations through Tandem Experimental/Computational Fluid Dynamics (CFD) Simulations

Abstract

Computational fluid dynamics simulations (CFD) were used to evaluate mixing in baffled and unbaffled vessels. The Reynolds-averaged Navier−Stokes k–ε model was implemented in OpenFOAM for obtaining the fluid flow field. The 95% homogenization times were determined by tracer tests. Experimental tests were conducted by injecting sodium chloride into the vessel and measuring the conductivity with two conductivity probes, while the simulations replicated the experimental conditions with the calculation of the transport of species. It was found that the geometry of the system had a great effect on the mixing time, since the irregular flow distribution, which can be obtained with baffles, can lead to local stagnation zones, which will increase the time needed to achieve the homogenization of the solute. It was also found that measuring local, pointwise concentrations can lead to a high underestimation of the global mixing time required for the homogenization of the entire vessel. Dissolution of sucrose was also studied experimentally and by mathematical modeling. The dissolution of sucrose was found to be kinetically limited and a very good agreement was found between the experiments and the modeling approach. The extent of the applicability of CFD simulations was evaluated for enabling rapid process design via simulations.