Physical Sciences and Mathematics Commons^™

Effect Of Force And Confinement On Chemical Reaction Kinetics, Alejandro Boscoboinik

Theses and Dissertations

This work studies model systems that are relevant to understanding the fundamentals of surface chemical processes. A Cu(100) single crystal surface modified by methyl thiolate species, formed from the adsorption of dimethyl disulfide, is used for modeling the effect of an external force in a chemical reaction. Furthermore, 2D-Zeolite is synthesized, characterized and postulated as a model system for studying chemistry in confined space. Furfural adsorption on Pd(111) is studied under different experimental conditions by means of infrared reflection-absorption spectroscopy. Furfural uptake experiments from sub-monolayer to multilayer coverages and sequential heating lead to an analysis of conformational changes and tilting …

Investigation Of Tribochemical Reactions Using The Model System Of Methyl Thiolate On Copper Foil In Ultrahigh Vacuum And Ab-Initio Calculations, Heather Loren Adams

Theses and Dissertations

Advancement in the understanding of tribochemical systems suffers from several obstacles that hinder the progress in advancing an understanding of the fundamental processes involved in the evolution of friction and wear. Characterizing ephemeral chemical states within a buried interface is an experimental challenge and work in this dissertation uses a model system, methyl thiolate on copper foil, that undergoes tribo-activated decomposition to investigate the rate of change of the chemical components in the interface. The elementary steps in the tribochemical reaction were identified and consist of a shear-induced decomposition of methyl thiolate species to produce gas-phase hydrocarbons and form surface …

Applying Computational Methods To Interpret Experimental Results In Tribology And Enantioselective Catalysis, Michael Garvey

Theses and Dissertations

Computational methods are rapidly becoming a mainstay in the field of chemistry. Advances in computational methods (both theory and implementation), increasing availability of computational resources and the advancement of parallel computing are some of the major forces driving this trend.

It is now possible to perform density functional theory (DFT) calculations with chemical accuracy for model systems that can be interrogated experimentally. This allows computational methods to supplement or complement experimental methods. There are even cases where DFT calculations can give insight into processes and interactions that cannot be interrogated directly by current experimental methods.

This work presents several examples …