Quantum chemical studies of metal ion solvation and coordination and elucidation of the isobutylene polymerization mechanism

Vo, Minh Nguyen (2017) Quantum chemical studies of metal ion solvation and coordination and elucidation of the isobutylene polymerization mechanism. Master's Thesis, University of Pittsburgh. (Unpublished)

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Abstract

Quantum chemistry calculations using Kohn-Sham density function theory (DFT) are widely used for atomic scale predictions of properties of atoms, molecules, and materials. This thesis will report studies using DFT modeling to 1) understand how to improve the quality of continuum solvation models for predicting solvation free energies and the coordination of metal ions, 2) how to accurately model adjacent lanthanide metal separations, and 3) provide insight into the atomic scale isobutylene polymerization mechanism. This thesis will show current performance and existing challenges when using DFT modeling for these applications.

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Details

Item Type:	University of Pittsburgh ETD
Status:	Unpublished
Creators/Authors:	Creators Email Pitt Username ORCID Vo, Minh Nguyen miv22@pitt.edu miv22
ETD Committee:	Title Member Email Address Pitt Username ORCID Committee Chair Keith, John jakeith@pitt.edu jakeith Committee Member Johnson, J Karl karlj@pitt.edu karlj Committee Member Liu, Peng pengliu@pitt.edu pengliu
Date:	13 June 2017
Date Type:	Publication
Defense Date:	31 March 2017
Approval Date:	13 June 2017
Submission Date:	27 March 2017
Access Restriction:	2 year -- Restrict access to University of Pittsburgh for a period of 2 years.
Number of Pages:	51
Institution:	University of Pittsburgh
Schools and Programs:	Swanson School of Engineering > Chemical Engineering
Degree:	MS - Master of Science
Thesis Type:	Master's Thesis
Refereed:	Yes
Uncontrolled Keywords:	Quantum chemistry, DFT, isobutylene, solvation energies, Lanthanides separation
Date Deposited:	13 Jun 2017 14:49
Last Modified:	13 Jun 2019 05:15
URI:	http://d-scholarship.pitt.edu/id/eprint/31263

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• Quantum chemical studies of metal ion solvation and coordination and elucidation of the isobutylene polymerization mechanism. (deposited 13 Jun 2017 14:49) [Currently Displayed]

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