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Date of Award

2017

Document Type

Campus Access Master's Thesis

Degree Name

Master of Science in Environmental Engineering (MS)

Administrative Home Department

Department of Civil and Environmental Engineering

Advisor 1

Daisuke Minakata

Committee Member 1

David W Hand

Committee Member 2

Alex S Mayer

Abstract

Advanced oxidation processes (AOPs) are attractive and promising technologies to control new and emerging organic chemicals in natural waterways and engineered water treatment processes. Highly reactive hydroxyl radicals (HO•) are produced in AOPs and destroy hazardous organic compounds via the complicated radical reactions. A number of experimental studies in the literature revealed that peroxyl radical reactions are the key reaction mechanisms to understand the complete fate of organic compounds degradation. In this study, we use a combination of experimental and theoretical approaches to understand multi-channel multi-steps peroxyl radical reaction pathways and kinetics in two types of AOPs: Ultraviolet (UV) light combined with Hydrogen peroxide (UV/H2O2) and UV combined with free Chlorine. We use ab initio quantum mechanical calculations to understand the kinetics and thermodynamic properties of the elementary reactions. The elementary reactions and associated rate constants are used to simulate the concentration profiles of parent compound and byproducts over time using ordinary differential equation numerical solvers. Finally, the predicted concentration profiles are compared to those that are obtained from the laboratory bench-scale experiments and/or past work reported in the literature.

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