A kinetic mechanism for predicting secondary organic aerosol formation from toluene oxidation in the presence of NOx and natural sunlight

Di Hu, Michael Tolocka, Qianfeng Li, Richard M. Kamens*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A kinetic mechanism to predict secondary organic aerosol (SOA) formation from the photo-oxidation of toluene was developed. Aerosol phase chemistry that includes nucleation, gas–particle partitioning and particle-phase reactions as well as the gas-phase chemistry of toluene and its degradation products were represented. The mechanism was evaluated against experimental data obtained from the University of North Carolina (UNC) 270 m3 dual outdoor aerosol smog chamber facility. The model adequately simulates the decay of toluene, the nitric oxide (NO) to nitrogen dioxide (NO2) conversion and ozone formation. It also provides a reasonable prediction of SOA production under different conditions that range from 15 to 300 μg m−3. Speciation of simulated aerosol material shows that up to 70% of the aerosol mass comes from oligomers and polymers depending on initial reactant concentrations. The dominant particle-phase species predicted by the mechanism are glyoxal oligomers, ketene oligomers from the photolysis of the toluene OH reaction product 2-methyl-2,4-hexadienedial, organic nitrates, methyl nitro-phenol analogues, C7 organic peroxides, acylperoxy nitrates and for the low-concentration experiments, unsaturated hydroxy nitro acids.

Original languageEnglish
Pages (from-to)6478-6496
Number of pages19
JournalAtmospheric Environment
Volume41
Issue number31
DOIs
Publication statusPublished - Oct 2007
Externally publishedYes

User-Defined Keywords

  • Toluene
  • kinetic mechanism
  • aerosol modeling
  • secondary organic aerosol (SOA)

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