Aqueous-phase chemical oxidation processes have been successfully applied to destroy hazardous chemicals in water and wastewater treatment and reuse. Electrophiles like ozone and free chlorine applied directly and reactive radical species generated by various technologies react with the electron rich sites of organic chemicals. The selectivity and reactivities of oxidants and reactive radical species vary significantly. Potential presence of a number of structurally diverse chemicals and the complex mixtures of unknown dissolved organic matter present challenges to experimentally investigate the mechanisms embedded in the formation of transformation products. Consequently, there is a need to couple experiments and theoretical computations to understand the kinetics and pathways for the formation of intermediate species. This will enable the prediction of potential hazardous products and can be used as an initial screening tool for the prior process design and assessment of feasibility of various chemical oxidation. <br/> <br/>This invited talk will celebrate numerous accomplishments by Dr. von Gunten and his colleagues for their advances in understanding chemistry of various oxidants in water treatment. I will begin with several milestones researchers have accomplished to predict potentially hazardous transformation products in advanced oxidation processes. The talk will include recent advancement and application of computational chemistry tools and quantitative structure activity relationships for predicting the free radicals-based reaction kinetics and elementary reaction mechanisms. Potential toxicological implication of the transformation products will also be presented. Finally, the perspectives of research in chemistry of chemical oxidants and free radicals and the applications for the development of predictive tool will be given by identifying knowledge gaps and research needs.

Towards understanding and predicting transformation products in aqueous-phase chemical oxidation processes: Where are we and where are we heading?

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.