Predictive Modeling of Metal-Catalyzed Polyolefin Processes

Type of Document Dissertation
Author Khare, Neeraj Prasad
Author's Email Address nkhare@vt.edu
URN etd-11252003-115529
Title Predictive Modeling of Metal-Catalyzed Polyolefin Processes
Degree PhD
Department Chemical Engineering
Advisory Committee
Advisor Name Title
Y. A. Liu Committee Chair
Donald G. Baird Committee Member
James E. McGrath Committee Member
Richey M. Davis Committee Member
Slimane Adjerid Committee Member
Keywords

* metallocene
* polymerization kinetics
* Ziegler-Natta
* simulation
* model
* phase equilibrium
* physical properties
* reactor
* polypropylene
* polyethylene

Date of Defense 2003-11-14
Availability unrestricted
Abstract

This dissertation describes the essential modeling components and techniques for building comprehensive polymer process models for metal-catalyzed polyolefin processes. The significance of this work is that it presents a comprehensive approach to polymer process modeling applied to large-scale commercial processes. Most researchers focus only on polymerization mechanisms and reaction kinetics, and neglect physical properties and phase equilibrium. Both physical properties and phase equilibrium play key roles in the accuracy and robustness of a model.

This work presents the fundamental principles and practical guidelines used to develop and validate both steady-state and dynamic simulation models for two large-scale commercial processes involving the Ziegler-Natta polymerization to produce high-density polyethylene (HDPE) and polypropylene (PP). It also provides a model for the solution polymerization of ethylene using a metallocene catalyst. Existing modeling efforts do not include physical properties or phase equilibrium in their calculations. These omissions undermine the accuracy and predictive power of the models.

The forward chapters of the dissertation discuss the fundamental concepts we consider in polymer process modeling. These include physical and thermodynamic properties, phase equilibrium, and polymerization kinetics. The later chapters provide the modeling applications described above.

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