Description: Das Projekt "Using quantum chemistry to assess reactivity of contaminants in surface waters" wird/wurde gefördert durch: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung. Es wird/wurde ausgeführt durch: Ecole Polytechnique Federale de Lausanne (EPF), Institut d'Amenagement des Terres et des Eaux (IATE).Accurate assessment of the aquatic impact of organic contaminants relies heavily on quantifying the principal degradation processes responsible for their removal. It is increasingly understood that oxidation processes play a significant and complicated role in the degradation of many contaminants in aquatic systems. The goals of the proposed project are threefold: 1. To assess three distinct computational approaches for their ability to accurate predict oxidation reaction barriers for a suite of organic compounds. These methods will be validated against existing databases of experimental measurements and high-level theoretical benchmarks. 2. To extend the existing database of measured rate constants describing organic contaminant oxidation by important oxidations in aquatic systems, for a limited number of test pollutants, using previously validated experimental protocols. 3. To further test the validity of the kinetic models for describing the rates of oxidations of organic contaminants in natural waters, using the combined data set of newly measured rate constants and both measured and newly computed oxidation barrier free energy data. In the proposed project, we will test both existing and newly developed quantum chemical models to predict the oxidation rates of several target contaminant families. The approaches developed here are expected to enable the future screening of other contaminants for their reactivity with oxidants in aquatic environments. This has important implications for the fate and impact of organic contaminants in natural surface waters, water and wastewater treatment facilities, and remediation efforts at highly contaminated sites.
SupportProgram
Origin: /Bund/UBA/UFORDAT
Tags: Altlast ? Oxidationsmittel ? Energiedaten ? Abwasserbehandlung ? Photolyse ? Schmutzstoff ? Organische Verbindung ? Altlastensanierung ? Bewässerung ? Bewertung ? Chemikalien ? Energieverbrauch ? Familie ? Oberflächengewässer ? Aquatisches Ökosystem ? Oxidation ? Organischer Schadstoff ? Wasser ? Wirkung ? Messung ? Salztonebene ? Benchmarking ? Abbau ? Datenbank ? Statistik ? Gewässer ? Schadstoff ? Abwasser ? Staat ? BEWERTEN ? BESTEHEND ? DATENSATZ ? EINGESCHRAENKT ? ENTFERNUNG ? FREI ? GEMISCHT ? HINDERNIS ? INITIATIVE ? LAENDER ? METHODE ? MOEGLICHKEIT ? NEU ? OBERFLAECHE ? PROJEKT ? PROTOKOLL ? Reinigung ? SONSTIG ? Siebung ? UNTERSUCHUNG ? VERARBEITEN ? VERBINDUNG ? VERBLEIB ? WICHTIG ?
License: cc-by-nc-nd/4.0
Language: Englisch/English
Time ranges: 2010-01-01 - 2011-12-31
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