Experimental and Computational Investigationson Catalytic Mechanism of Ethylene Polymerization over Ziegler-Natta Catalysts

Magnesium chloride (MgCI 2) is a commercial catalyst important for the production of polyolefin material. Although magnesium chloride has been used for over 50 years, the active site is still not entirely known. This research aims to learn more about the active site. The formation of defective magnesium chloride surfaces acts with Ziegler-Natta catalysts and is viewed by using the density functiona l theory (DFT). The density functiona l theory looks at the structure of atoms and molecules in condensed phases. This computational method is used in quantum mechanical modeling in chemistry, and allows for the understanding of electron density and the properties of multiple electron systems. This project also looks at the effects of comonomer, a monomer that makes up a copolymer. The comonomer is a chain transfer agent of hydrogen, and its effects are studied in this project. Fi nally multiple catalysts will be
developed based on mechanistic approaches.

Faculty Supervisor:

Jesse Zhu


Mary Ames



Engineering - chemical / biological



Western University



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