Computational Fluid Dynamics and Population Balance Modeling of Particulate Systems

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.

Name thesis:degree_name

M.S.

Level thesis:degree_level

Thesis

Discipline thesis:degree_discipline

Chemical Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2011

Author dc:creator

• Rasche, Michael L.

Contributors dc:contributor

• Braatz, Richard D.

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

Statement dc:rights

• Copyright 2010 Michael L. Rasche

Language dc:language

en

Handle dc:identifier

http://hdl.handle.net/2142/18573

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/18573