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Quantum Mechanical Modeling Of Organic-Oxide Surface Complexation Reactions, Brianna Datti

Honors Scholar Theses

Recent advancements in agriculture, industry, and pharmaceutical formulations have increased the presence of organic contaminants in the environment. It is important and necessary to study and understand the processes which control the environmental fate and transformation of contaminants and improve removal and remediation techniques. The use of advanced quantum mechanical modeling is a promising technique to better understand the mechanisms of adsorption within the environment. Relative Gibbs free energy values of adsorption have been calculated using such modeling for selected organic acids sorption to iron oxides, revealing the thermodynamic favorability of each of the reactions, except one involving bidentate mononuclear …