Aqueous-phase advanced oxidation processes (AOPs) are attractive and promising water treatment technologies that degrade a wide variety of organic contaminants in water. Highly reactive free radicals that are produced at ambient temperature and atmospheric pressure in AOPs quickly transform hazardous contaminants into various products. Because hundreds of thousands of chemical contaminants are in commercial use and production, an incremental experimental investigation is limited. Furthermore, the rapid free radicals-induced reactions and the detection limit of reaction products make it challenging to experimentally reveal basic reaction mechanisms. Consequently, there is a need to develop a predictive computational tool that can be used for a screening purpose of a wide variety of contaminants based on understanding the fundamental reaction mechanisms in various AOPs.  This talk will begin with several milestones researchers have accomplished to predict potentially hazardous transformation products in AOPs. 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. The major reaction rate constants and pathways will be highlighted for compounds with a diverse structures and functional groups. Potential toxicological implication of the transformation products will also be presented. Finally, perspectives of research in chemistry of free radicals and applications for the development of predictive tool will be given by identifying knowledge gaps and research needs.

Toward predicting potentially hazardous transformation products in aqueous-phase advanced oxidation processes: Where are we standing by and where are we heading

2019 Fall National Meeting

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