Numerical simulations of hydrodynamics and concentration distribution in a stirred tank during startup stage for producing phenylboronic acid ester

In this work, a kinetic model of phenylboronic acid ester production process is firstly derived using the power law analysis based on experimental data and then combined with computational fluid dynamics models to simulate the concentration distributions of phenylmagnesium as reactant and phenylboronic acid ester as product during the stirred tank startup stage. Computational grid refinements as well as transient analysis are applied to confirm hydrodynamic and concentration results. Different factors including turbulent equations, wall functions, and rotational speed are investigated with different computational fluid dynamics methods to predict both the phenylmagnesium and phenylboronic acid ester concentration distributions. Simulation results show good agreements with experimental results, and thus, the diffusion and distribution of phenylmagnesium and phenylboronic acid ester inside the reactor can be successfully predicted. To achieve good mixing performance, high rotational speed should be provided with considering the balance between the mixing time and the energy consumption.