Multi-generational oxidation model to simulate secondary organic aerosol in a 3-D air quality model

S. H. Jathar, C. D. Cappa, A. S. Wexler, J. H. Seinfeld, M. J. Kleeman

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Multi-generational gas-phase oxidation of organic vapors can influence the abundance, composition and properties of secondary organic aerosol (SOA). Only recently have SOA models been developed that explicitly represent multi-generational SOA formation. In this work, we integrated the statistical oxidation model (SOM) into SAPRC-11 to simulate the multi-generational oxidation and gas/particle partitioning of SOA in the regional UCD/CIT (University of California, Davis/California Institute of Technology) air quality model. In the SOM, evolution of organic vapors by reaction with the hydroxyl radical is defined by (1) the number of oxygen atoms added per reaction, (2) the decrease in volatility upon addition of an oxygen atom and (3) the probability that a given reaction leads to fragmentation of the organic molecule. These SOM parameter values were fit to laboratory smog chamber data for each precursor/compound class. SOM was installed in the UCD/CIT model, which simulated air quality over 2-week periods in the South Coast Air Basin of California and the eastern United States. For the regions and episodes tested, the two-product SOA model and SOM produce similar SOA concentrations but a modestly different SOA chemical composition. Predictions of the oxygen-to-carbon ratio qualitatively agree with those measured globally using aerosol mass spectrometers. Overall, the implementation of the SOM in a 3-D model provides a comprehensive framework to simulate the atmospheric evolution of organic aerosol.

Original languageEnglish (US)
Pages (from-to)2553-2567
Number of pages15
JournalGeoscientific Model Development
Volume8
Issue number8
DOIs
StatePublished - Aug 13 2015

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Air Quality
Aerosol
Air quality
Oxidation
Aerosols
3D
air quality
aerosol
oxidation
Model
Oxygen
oxygen
Vapors
Atoms
aerosol formation
smog
Mass spectrometers
hydroxyl radical
Fragmentation
Chemical analysis

ASJC Scopus subject areas

  • Earth and Planetary Sciences(all)
  • Modeling and Simulation

Cite this

Multi-generational oxidation model to simulate secondary organic aerosol in a 3-D air quality model. / Jathar, S. H.; Cappa, C. D.; Wexler, A. S.; Seinfeld, J. H.; Kleeman, M. J.

In: Geoscientific Model Development, Vol. 8, No. 8, 13.08.2015, p. 2553-2567.

Research output: Contribution to journalArticle

Jathar, S. H. ; Cappa, C. D. ; Wexler, A. S. ; Seinfeld, J. H. ; Kleeman, M. J. / Multi-generational oxidation model to simulate secondary organic aerosol in a 3-D air quality model. In: Geoscientific Model Development. 2015 ; Vol. 8, No. 8. pp. 2553-2567.
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