TY - JOUR
T1 - A kinetic mechanism for predicting secondary organic aerosol formation from toluene oxidation in the presence of NOx and natural sunlight
AU - Hu, Di
AU - Tolocka, Michael
AU - Li, Qianfeng
AU - Kamens, Richard M.
N1 - Publisher copyright:
Copyright © 2007 Elsevier Ltd. All rights reserved.
PY - 2007/10
Y1 - 2007/10
N2 - 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.
AB - 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.
KW - Toluene
KW - kinetic mechanism
KW - aerosol modeling
KW - secondary organic aerosol (SOA)
UR - https://www.scopus.com/inward/record.uri?eid=2-s2.0-34548177335&doi=10.1016%2fj.atmosenv.2007.04.025&partnerID=40&md5=a4159302d57249fe773e63c4710cd06d
U2 - 10.1016/j.atmosenv.2007.04.025
DO - 10.1016/j.atmosenv.2007.04.025
M3 - Journal article
SN - 1352-2310
VL - 41
SP - 6478
EP - 6496
JO - Atmospheric Environment
JF - Atmospheric Environment
IS - 31
ER -