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LABORATORY AND COMPUTATIONAL CHEMISTRY INVESTIGATIONS OF THE GAS PHASE ATMOSPHERIC CHEMISTRY OF AIR TOXIC COMPOUNDS
Impact/Purpose:
1. Present the findings of the literature review of the 33 classes of air toxic compounds to OAQPS. The compounds to be investigated under the present task will be based on recommendations by OAQPS.
2. Carry out laboratory investigations to fill in the gaps and reduce uncertainties in the gas phase chemical mechanisms of selected air toxic compounds.
3. Carry out computational chemistry investigations to fill in the gaps and reduce uncertainties in the gas phase chemical mechanisms of selected air toxic compounds compounds.
4. Based on the results of the laboratory and computational chemistry studies, develop improved gas phase chemical mechanisms for selected air toxic compounds that can be used to predict ambient concentrations.
Description:
A full assessment of the impact of the release of air toxic compounds into the atmospheric requires a detailed understanding of their atmospheres lifetimes and fates. To address this issue a detailed review of the atmospheric chemistry of each of these classes was carried out to identify gaps in the chemical mechanisms for the 33 classes of air toxic compounds identified by OAQPS in the Urban Air Toxics Strategy. The objective of the present task is to carry out computational and laboratory investigations to fill in the gaps and reduce the uncertainties in the gas phase chemical mechanisms. This information will be used to develop improved gas phase chemical mechanisms that will be used in modeling studies conducted by AMD scientists to calculate ambient concentrations of air toxic compounds for OAQPS.