It's crucial that scientists and treatment plant managers understand the mechanisms by which chemical byproducts are created during the treatment process. With that in mind, in a new study, researchers sought to understand those mechanisms using acetone as a test case. The researchers built upon a 1999 experimental study of acetone reaction pathways during treatment, using quantum mechanical calculations to predict the chemical byproducts that occur as acetone degrades during the advanced oxidation process. By chemical standards, acetone has a straightforward structure. This makes it ideal for modeling reaction pathways -- the myriad ways a chemical can degrade into free radicals and byproducts -- to predict which byproducts and radicals form. Advanced oxidation is a very effective and important way to treat water and effluent. Many communities in arid regions are running out of water and must re-use treated wastewater -- a process called direct potable reuse. If synthetic organic chemicals and their oxidized byproducts are not removed from the water, people and animals consume them. Advanced oxidation can effectively target specific organic chemicals to remove them from water. Modeling reaction pathways is critical to help water treatment managers understand how best to wield the knife, as it were.
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