Aerosol speciation and mass prediction from toluene oxidation under high NOx conditions
| dc.contributor.author | Kelly, J.L. | |
| dc.contributor.author | Michelangeli, D.V. | |
| dc.contributor.author | Makar, P.A. | |
| dc.contributor.author | Hastie, D.R. | |
| dc.contributor.author | Mozurkewich, M. | |
| dc.contributor.author | Auld, J. | |
| dc.date.accessioned | 2010-06-21T17:47:46Z | |
| dc.date.available | 2010-06-21T17:47:46Z | |
| dc.date.issued | 2010 | |
| dc.description.abstract | A kinetically based gas-particle partitioning box model is used to highlight the importance of parameter representation in the prediction of secondary organic aerosol (SOA) formation following the photo-oxidation of toluene. The model is initialized using experimental data from York University's indoor smog chamber and provides a prediction of the total aerosol yield and speciation. A series of model sensitivity experiments were performed to study the aerosol speciation and mass prediction under high NOx conditions (VOC/NOx = 0.2). Sensitivity experiments indicate vapour pressure estimation to be a large area of weakness in predicting aerosol mass, creating an average total error range of 70 μg m−3 (range of 5–145 μg m−3), using two different estimation methods. Aerosol speciation proved relatively insensitive to changes in vapour pressure. One species, 3-methyl-6-nitro-catechol, dominated the aerosol phase regardless of the vapour pressure parameterization used and comprised 73–88% of the aerosol by mass. The dominance is associated with the large concentration of 3-methyl-6-nitro-catechol in the gas-phase. The high NOx initial conditions of this study suggests that the predominance of 3-methyl-6-nitro-catechol likely results from the cresol-forming branch in the Master Chemical Mechanism taking a significant role in secondary organic aerosol formation under high NOx conditions. Further research into the yields and speciation leading to this reaction product is recommended. | en |
| dc.identifier.citation | Atmospheric Environment, 44, 361-369 | en |
| dc.identifier.uri | http://hdl.handle.net/10315/4260 | |
| dc.language.iso | en | en |
| dc.publisher | Elsevier | en |
| dc.rights.journal | http://www.elsevier.com/wps/find/journaldescription.cws_home/246/description#description | en |
| dc.subject | Toluene oxidation | en |
| dc.subject | Secondary organic aerosol | en |
| dc.subject | Aerosol modelling | en |
| dc.subject | Vapour pressure estimation | en |
| dc.title | Aerosol speciation and mass prediction from toluene oxidation under high NOx conditions | en |
| dc.type | Article | en |