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Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation

Valorso, R. and Aumont, B. and Camredon, M. and Raventos-Duran, T. and Mouchel-Vallon, C. and Ng, N. L. and Seinfeld, J. H. and Lee-Taylor, J. and Madronich, S. (2011) Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation. Atmospheric Chemistry and Physics, 11 (14). pp. 6895-6910. ISSN 1680-7316.

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The sensitivity of the formation of secondary organic aerosol (SOA) to the estimated vapour pressures of the condensable oxidation products is explored. A highly detailed reaction scheme was generated for α-pinene photooxidation using the Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A). Vapour pressures (P^(vap)) were estimated with three commonly used structure activity relationships. The values of P^(vap) were compared for the set of secondary species generated by GECKO-A to describe α-pinene oxidation. Discrepancies in the predicted vapour pressures were found to increase with the number of functional groups borne by the species. For semi-volatile organic compounds (i.e. organic species of interest for SOA formation), differences in the predicted Pvap range between a factor of 5 to 200 on average. The simulated SOA concentrations were compared to SOA observations in the Caltech chamber during three experiments performed under a range of NO_x conditions. While the model captures the qualitative features of SOA formation for the chamber experiments, SOA concentrations are systematically overestimated. For the conditions simulated, the modelled SOA speciation appears to be rather insensitive to the P^vap estimation method.

Item Type:Article
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Ng, N. L.0000-0001-8460-4765
Seinfeld, J. H.0000-0003-1344-4068
Additional Information:© 2011 the 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: 24 March 2011; Published in Atmos. Chem. Phys. Discuss.: 29 March 2011; Revised: 28 June 2011; Accepted: 8 July 2011; Published: 18 July 2011. NCAR is sponsored by the National Science Foundation. JLT was supported and SM was supported in part by a grant from the US Department of Energy, Office of Science, ER, DE-FG02-ER63993.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-ER63993
Issue or Number:14
Record Number:CaltechAUTHORS:20110816-103548738
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Official Citation:Valorso, R., Aumont, B., Camredon, M., Raventos-Duran, T., Mouchel-Vallon, C., Ng, N. L., Seinfeld, J. H., Lee-Taylor, J., and Madronich, S.: Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation, Atmos. Chem. Phys., 11, 6895-6910, doi:10.5194/acp-11-6895-2011, 2011.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24882
Deposited By: Jason Perez
Deposited On:16 Aug 2011 20:17
Last Modified:03 Oct 2019 03:00

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