(200n) Parameter Estimation of Crystallization Kinetics Based On a Staggered Numerical Discretization Method of Population Balance Equation

The batch cooling crystallization of paracetamol from ethanolic solutions was simulated by solving population-balance equations. The population balance equation (PBE) is a partial differential system, which describes the crystal size distribution (CSD) at each point in time. Due to the hyperbolic and nonlinear nature of the process, the numerical solution is usually computationally intensive.

In this study, we applied the conservation element/solution element method to discretize the spatial domain and solve the PBE. Several parameter sets were tested to validate the effectiveness of this approach. Experimental data were collected, which included the CSD obtained from the focused beam reflectance measurement (FBRM) and solute concentration obtained from attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR). The error between the simulation and experimental results was minimized in order to determine the parameters associated with crystallization kinetics. With these parameters and the numerical model, an optimal operation was designed to reduce the batch time and control the CSD of the final product.