Predicting ozone formation in the troposphere using mecanistic modeling

Linda J. Broadbelt*, Shumaila Khan

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Ozone is a major component of photochemical smog, an important air quality problem. Emission of volatile organic compounds (VOCs) into the atmosphere leads to increases in the ambient ozone concentration. It would be extremely valuable to have the ability to determine how significantly a particular VOC contributes to ozone formation for both environmental and industrial purposes. A promising strategy is to assemble knowledge of the kinetics and photochemistry into detailed mechanistic models from which predictions of ozone concentrations may be obtained. Automated mechanism generation was applied. A group additivity approach was developed to estimate absorption cross sections over the wavelength region of tropospheric interest. Mechanisms were then generated automatically for various systems using different criteria for halting generation to control the explosive nature of the chemistry. A range of VOC mixtures was investigated. The models were compared to experiments, and the models were able to extrapolate well to different conditions.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
StatePublished - 2008
Event235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States
Duration: Apr 6 2008Apr 10 2008

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727


Other235th National Meeting of the American Chemical Society, ACS 2008
Country/TerritoryUnited States
CityNew Orleans, LA

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


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