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(GC1)A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere


EMSL Project ID
1812

Abstract

Ozone production and aerosol formation in the troposphere are recognized as two major effects of energy-related air pollutants. Tropospheric ozone is of concern primarily because of its impact on health. Ozone levels are controlled by NOx and by volatile organic compounds (VOCs) in the lower troposphere. The VOCs can either be from natural emissions from such sources as vegetation and phytoplankton or from anthropogenic sources such as automobiles and oil-fueled power production plants. It is of critical importance to the Department of Energy (DOE) in developing national energy use policies to understand the role of VOCs in determining air quality and how VOC emission or NOx emission control strategies should be designed. Atmospheric aerosols are of concern because of their affect on visibility, climate, and human health. Equally important, aerosols can change the chemistry of the atmsophere, in dramatic fashion, by providing new chemical pathways (in the condensed phase) that are not available in the gas phase. The oxidation of VOCs and organic sulfur compounds can form precursor molecules that nucleate aerosols. DOE's Atmospheric Chemistry Program has identified the need to evaluate the causes of variations in tropospheric aerosol chemical composition and concentrations, including determining the sources of aerosol particles and the fraction that are of primary and secondary origin. A fundamental understanding of mechanisms for production of oxidants and aerosols in the troposphere is currently not available. We propose the use of advanced theoretical techniques to model the molecular processes that control ozone and aerosol formation.

Project Details

Project type
Capability Research
Start Date
1998-05-31
End Date
2000-05-31
Status
Closed

Team

Principal Investigator

Joern Siepmann
Institution
University of Minnesota

Team Members

Michel Dupuis
Institution
University at Albany, State University of New York

Joseph Francisco
Institution
Purdue University

Roberto Bianco
Institution
University of Colorado

James Hynes
Institution
University of Colorado

Akihiro Morita
Institution
Kyoto University

John Seinfeld
Institution
California Institute of Technology

Timothy Lee
Institution
NASA Ames Research Center

Bradley Gertner
Institution
University of Colorado