Award Date

August 2017

Degree Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry and Biochemistry

First Committee Member

Paul Forster

Second Committee Member

Kathleen Robins

Third Committee Member

Keith Lawler

Fourth Committee Member

Carryn Warren

Number of Pages

98

Abstract

Utilization of computational modelling and simulation is expanding as computer processing power has increased and as new tools have been developed. This thesis focuses on efforts to improve the accuracy of simulations in aluminosilicate zeolites, an industrially important category of materials for catalysis and separations. For these sorbents, partial atomic charge represents a critical parameter in molecular mechanics simulations, determining the Coulombic non-bonding interaction. Partial charges may also be used as a measure of important physical parameters of the system such as the degree of covalency or the relative acidity of catalytic sites. We compare several common methods for predicting partial atomic charges in siliceous (pure silica) zeolites, analyze the geometric dependence of these charges, and we test if that data can be used to predict the site for tetrahedral atom substitution in the synthesis of catalytically active zeolites. In addition, we test the partial atomic charges for their ability to predict N2 and O2 adsorption with common dispersion-repulsion parameterizations.

A second project is also described where detailed first-principles analysis of a pentanuclear technetium iodide structure was conducted in the solid state. We utilized spin polarization in DFT to test the average magnetic moment and sought further explanation using the structures density of states and electronic band structures.

Disciplines

Inorganic Chemistry | Quantum Physics

Language

English


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