Modeling induced nucleation processes during batch cooling crystallization: a sequential parameter determination procedure

摘要

An existing model is extended to simulate batch cooling crystallizations with induced nucleation processes like ultrasound or gassing. All important phenomena such as nucleation, growth, agglomeration and breakage are taken into account. A differentiation between ultrasound and gassing is necessary. Induced nucleation processes also require a modification of crystal growth mechanism. In general, the model parameters required for the kinetics are determined simultaneously by fitting them to experimental data. Mostly a correlation model results without physical basis. Here, the model parameters are sequentially determined by decoupling the mechanisms, saving effort and time, and make it possible to reduce the number of parameters also. The model and the model parameter determination procedure are validated using three different organic solute/solvent systems. The number of simulation runs for parameter fitting was reduced to less than 100 instead of simultaneous parameter determination, which requires several hundreds of thousands runs, resulting in physically reasonable solutions.