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Published June 18, 2013 | Supplemental Material + Published
Journal Article Open

A functional group oxidation model (FGOM) for SOA formation and aging


Secondary organic aerosol (SOA) formation from a volatile organic compound (VOC) involves multiple generations of oxidation that include functionalization and fragmentation of the parent carbon backbone and likely particle-phase oxidation and/or accretion reactions. Despite the typical complexity of the detailed molecular mechanism of SOA formation and aging, a relatively small number of functional groups characterize the oxidized molecules that constitute SOA. Given the carbon number and set of functional groups, the volatility of the molecule can be estimated. We present here a functional group oxidation model (FGOM) that represents the process of SOA formation and aging. The FGOM contains a set of parameters that are to be determined by fitting of the model to laboratory chamber data: total organic aerosol concentration, and O : C and H : C atomic ratios. The sensitivity of the model prediction to variation of the adjustable parameters allows one to assess the relative importance of various pathways involved in SOA formation. An analysis of SOA formation from the high- and low-NOx photooxidation of four C12 alkanes (n-dodecane, 2-methylundecane, hexylcyclohexane, and cyclododecane) using the FGOM is presented, and comparison with the statistical oxidation model (SOM) of Cappa et al. (2013) is discussed.

Additional Information

© 2013 Author(s). This work is distributed under the Creative Commons Attribution 3.0 License. Published by Copernicus Publications on behalf of the European Geosciences Union. Received: 28 November 2012 – Published in Atmos. Chem. Phys. Discuss.: 18 December 2012 Revised: 30 April 2013 – Accepted: 20 May 2013 – Published: 18 June 2013. This work was supported by US Department of Energy grant DE-SC0006626. Helpful discussions with Chris Cappa are appreciated. Edited by: I. Riipinen

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Published - acp-13-5907-2013.pdf

Supplemental Material - acp-13-5907-2013-supplement.pdf


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