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The Modeling of the Fate and Transport of Environmental Pollutants

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Abstract:Current models that predict the fate of organic compounds released to the environment are based on the assumption that these compounds exist exclusively as neutral species. This assumption is untrue under many environmental conditions, as some molecules can exist as cations, anions, zwitterions, or neutrals, depending on pH. Computational methods can assist in the improvement of these models by simulating the Raman spectra of a particular species. This is accomplished through frequency calculations using quantum mechanical programs like Gaussian, which calculates energies of compounds based on their molecular structures. These calculations give information about the frequency and motion/direction of the vibration. Researchers are able to use this data as a tool to help predict the measurement of simultaneously occurring species of environmental pollutants at varied temperatures and pH. A direct comparison is made between the calculated Raman frequencies and the experimental frequencies for four microspecies of meta-hydroxypyridine.
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Citation:Betowski, L. D., M. Enlow, L. A. Riddick, T. W. Collette, and J. C. D'angelo. The Modeling of the Fate and Transport of Environmental Pollutants. Presented at Devils's Hole Workshop and Death Valley Regional Flow Model, Death Valley, CA, May 22, 2003.
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Contact: Chris Siebert - (702) 798-2234 or siebert.christopher@epa.gov
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Division: Environmental Sciences Division
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Branch: Environmental Chemistry Branch
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Product Type: Abstrct/Oral
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Presented: 05/22/2003
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Related Entries:
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Bullet Item Environmental Chemistry
spacer Relationship Reason:   A Project of the Product
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Last Updated on Monday, October 22, 2007
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