Articles | Volume 8, issue 8
Geosci. Model Dev., 8, 2553–2567, 2015
Geosci. Model Dev., 8, 2553–2567, 2015

Model description paper 13 Aug 2015

Model description paper | 13 Aug 2015

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

S. H. Jathar1,2, C. D. Cappa1, A. S. Wexler1, J. H. Seinfeld3, and M. J. Kleeman1 S. H. Jathar et al.
  • 1Civil and Environmental Engineering, University of California, Davis CA, USA
  • 2Mechanical Engineering, Colorado State University, Fort Collins CO, USA
  • 3Chemical Engineering, California Institute of Technology, Pasadena CA, USA

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.

Short summary
Multi-generational oxidation of organic vapors can significantly alter the mass, chemical composition and properties of secondary organic aerosol (SOA). Here, we implement a semi-explicit, constrained multi-generational oxidation model of Cappa and Wilson (2012) in a 3-D air quality model. When compared with results from a current-generation SOA model, we predict similar mass concentrations of SOA but a different chemical composition. O:C ratios of SOA are in line with those measured globally.