Computational Fluid Dynamics and Population Balance Modeling of Particulate Systems

Computational Fluid Dynamics;Population Balance Equation;Crystallization;Ultrasonics;Breakage;Scaling;Fouling

Rasche, Michael L. ; Braatz ; Richard D.

关键词: Computational Fluid Dynamics;    Population Balance Equation;    Crystallization;    Ultrasonics;    Breakage;    Scaling;    Fouling;   

Others  :  https://www.ideals.illinois.edu/bitstream/handle/2142/18573/Rasche_Michael.pdf?sequence=1&isAllowed=y

美国|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

Computational models are developed in an effort to aid in the design of process equipment for the crystallization of pharmaceutical compounds.The models focus on the combination of population balance equations and computational fluid dynamics software.For the simulation of antisolvent crystallization, knowledge of kinetics at high supersaturation are necessary.Chapter 2 describes the concentration profile within a high-throughput, evaporation platform that can be used to create conditions of high supersaturation for the study of crystal polymorphs as well as nucleation and growth kinetics.An equation is derived which provides the maximum concentration difference within an evaporating droplet.Chapter 3 discusses the secondary nucleation phenomena of breakage due to ultrasonic irradiation of crystals dispersed in a fluid.The simulation provides optimal kinetic parameters for the breakage kernel found by comparison to experimental data.Chapter 4 implements fouling along the walls in the simulation of cooling crystallization of seeds in an agitated tank.Future goals include adding breakage and aggregation/agglomeration to the model described in Chapter 4 and using the increasing computational power of modern supercomputers to simulate the multiphase system.