Atmospheric Chemistry and Physics Discussions www.atmos-chem-phys-discuss.net 1680-7367 1680-7375 8 6 2008 10.5194/acpd-8-20311-2008 http://www.atmos-chem-phys-discuss.net/8/20311/2008/ http://www.atmos-chem-phys-discuss.net/8/20311/2008/acpd-8-20311-2008.html http://www.atmos-chem-phys-discuss.net/8/20311/2008/acpd-8-20311-2008.pdf 20311 20348 2008-12-04 Sensitivities of the absorptive partitioning model of secondary organic aerosol formation to the inclusion of water M. Barley D. O. Topping G. McFiggans g.mcfiggans@manchester.ac.uk M. E. Jenkin Centre for Atmospheric Sciences, School of Earth, Atmospheric and Environmental Sciences, University of Manchester, Manchester, M13 9PL, UK National Centre for Atmospheric Sciences, Univ. of Manchester, Manchester, M13 9PL, UK Atmospheric Chemistry Services, Yelverton, Devon, PL20 6EN, UK Depending on the assumptions about the participation of water in absorptive partitioning, the prediction of the distribution of semi-volatile organic component between the gaseous and condensed phases is shown to be highly sensitive to the ambient relative humidity and the formulation of the partitioning model used. Further sensitivities to the assumed pre-existing particulate loading and to parameterised organic component non-ideality are explored and shown to contribute significantly to the variation in predicted secondary organic particulate loading. Ambrose, D. and Sprake, C H S.: Thermodynamic properties of organic oxygen compounds, 25, Vapour pressures of aliphatic alcohols, J. Chem. Thermodyn., 2, 631–645, 1970. Ambrose, D., Sprake, C H S., and Townsend, R.: Thermodynamic properties of organic oxygen compounds, 33, Vapor pressure of acetone, J. Chem.\ Thermodyn., 6, 693–700, 1974. Bloss, C., Wagner, V., Jenkin, M. E., Volkamer, R., Bloss, W. J., Lee, J. D., Heard, D. E., Wirtz, K., Martin-Reviejo, M., Rea, G., Wenger, J. C., and Pilling, M. J.: Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons, Atmos. Chem. Phys., 5, 641–664, 2005. Cantrell, W. and Heymsfield, A.: Production of ice in tropospheric clouds – a review, B. Am. Meteorol. Soc., 86, 795–807, 2005. Donahue, N M., Robinson, A L., Stanier, C O., and Pandis, S N.: Coupled partitioning, dilution, and chemical aging of semivolatile organics, Environ. Sci. Technol., 40, 2635–2643, 2006. Erdakos, G B. and Pankow, J F.: Gas/particle partitioning of neutral and ionizing compounds to single- and multi-phase aerosol particles. 2 Phase separation in liquid particulate matter containing both polar and low-polarity organic compounds, Atmos. Environ., 38, 1005-1013, 2004. Erdakos, G B., Asher, W E., Seinfeld, J H., and Pankow, J F.: Prediction of activity coefficients in liquid aerosol particles containing organic compounds, dissolved inorganic salts, and water —- Part 1: Organic compounds and water by consideration of short- and long-range effects using X-UNIFAC.1, Atmos. Environ., 40, 6410-6421, 2006. Florusse, L J., Fornari, T., Bottini, S B., and Peters, C J.: Phase behavior of the binary system near-critical dimethylether and tripalmitin: Measurements and thermodynamic modeling, J. Supercrit. Fluid., 22, 1–13, 2002. Gray, H A., Cass, G R., Huntzicker, J J., Heyerdahl, E K., and Rau, J A.: Characteristics of atmospheric organic and elemental carbon particle concentrations in Los Angeles, Environ. Sci. Technol., 20, 580–582, 1986. Jenkin M E., Saunders S M., and Pilling M J.: The tropospheric degradation of volatile organic compounds: a protocol for mechanism development, Atmos.\ Environ., 31, 81–104, 1997. % Jenkin, M. E., Saunders, S. M., Wagner, V., and Pilling, M. J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part~B): tropospheric degradation of aromatic volatile organic compounds, Atmos. Chem. Phys., 3, 181–193, 2003. Johnson, D., Jenkin, M. E., Wirtz, K., and Martin-Reviejo, M.: Simulating the formation of secondary organic aerosol from the photooxidation of aromatic hydrocarbons, Environ. Chem., 2, 35–48, 2005. % Johnson, D., Utembe, S. R., Jenkin, M. E., Derwent, R. G., Hayman, G. D., Alfarra, M. R., Coe, H., and McFiggans, G.: Simulating regional scale secondary organic aerosol formation during the TORCH 2003 campaign in the southern UK, Atmos. Chem. Phys., 6, 403–418, 2006. % Johnson, D., Utembe, S. R., and Jenkin, M. E.: Simulating the detailed chemical composition of secondary organic aerosol formed on a regional scale during the TORCH 2003 campaign in the southern UK, Atmos. Chem. Phys., 6, 419–431, 2006. Jonsson, A. M., Hallquist, M., and Ljungstrom, E.: Impact of humidity on the ozone initiated oxidation of limonene, Δ(3)-carene, and α-pinene, Environ. Sci. Technol., 40, 188–194, 2006. Kamens, R., Jang, M., Chien, C. J., and Leach, K.: Aerosol formation from the reaction of alpha-pinene and ozone using a gas-phase kinetics aerosol partitioning model, Environ. Sci. Technol., 33, 1430–1438, 1999. % Kanakidou, M., Seinfeld, J. H., Pandis, S. N., Barnes, I., Dentener, F. J., Facchini, M. C., Van Dingenen, R., Ervens, B., Nenes, A., Nielsen, C. J., Swietlicki, E., Putaud, J. P., Balkanski, Y., Fuzzi, S., Horth, J., Moortgat, G. K., Winterhalter, R., Myhre, C. E. L., Tsigaridis, K., Vignati, E., Stephanou, E. G., and Wilson, J.: Organic aerosol and global climate modelling: a review, Atmos. Chem. Phys., 5, 1053–1123, 2005. % McFiggans, G., Artaxo, P., Baltensperger, U., Coe, H., Facchini, M. C., Feingold, G., Fuzzi, S., Gysel, M., Laaksonen, A., Lohmann, U., Mentel, T. F., Murphy, D. M., O'Dowd, C. D., Snider, J. R., and Weingartner, E.: The effect of physical and chemical aerosol properties on warm cloud droplet activation, Atmos. Chem. Phys., 6, 2593–2649, 2006. Middlebrook, A M., Murphy, D M., and Thomson, D S.: Observations of organic material in individual marine particles at cape grim during the first aerosol characterization experiment (ACE 1), J. Geophys. Res.-Atmos., 103, 16 475–16 483, 1998. Nannoolal, Y., Rarey, J., Ramjugernath, D., and Cordes, W.: Estimation of pure component properties part 1. Estimation of the normal boiling point of non-electrolyte organic compounds via group contributions and group interactions, Fluid Phase Equilibr., 226, 45–63, 2004. Nannoolal, Y., Rarey, J., and Ramjugernath, D.: Estimation of pure component properties. Part~3 Estimation of the vapor pressure of non-electrolyte organic compounds via group contributions and group interactions, Fluid Phase Equilibr., 269, 117–133, 2008. Odum, J R., Hoffmann, T., Bowman, F., Collins, D., Flagan, R C., and Seinfeld, J H.: Gas/particle partitioning and secondary organic aerosol yields, Environ. Sci. Technol., 30, 2580–2585, 1996. \bibitem[Odum et ~al.(1997)Odum, Jungkamp, Griffin, Flagan, and Seinfeld] Odum97 Odum, J R., Jungkamp, T P W., Griffin, R J., Flagan, R C., and Seinfeld, J H.: The atmospheric aerosol-forming potential of whole gasoline vapor, Science, 276, 96–99, 1997. Pankow, J F.: Review and comparative-analysis of the theories on partitioning between the gas and aerosol particulate phases in the atmosphere, Atmos. Environ. 21, 2275–2283, 1987. Pankow, J F.: An absorption-model of gas-particle partitioning of organic-compounds in the atmosphere, Atmos. Environ., 28, 185–188, 1994. Pankow, J F., Seinfeld, J H., Asher, W E., and Erdakos, G B.: Modeling the formation of secondary organic aerosol. 1. Application of theoretical principles to measurements obtained in the α-pinene, β-pinene, sabinene, Δ(3)-carene, and cyclohexene/ozone systems, Environ. Sci.\ Technol., 35, 1164–1172, 2001. Raal, J D. and Muhlbauer, A L.: Phase equilibria, measurement and computation, Series in chemical and mechanical engineering, edited by: Hewitt, G F. and Tien, C L., Taylor and Francis, Washington, DC, 287–292, 1998. Salerno, S., Cascella, M., May, D., Watson, P., and Tassios, D.: Prediction of vapor-pressures and saturated volumes with a simple cubic equation of state. 1 A reliable database, Fluid Phase Equilibr., 27, 15–34, 1986. % Saunders, S. M., Jenkin, M. E., Derwent, R. G., and Pilling, M. J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part~A): tropospheric degradation of non-aromatic volatile organic compounds, Atmos.\ Chem. Phys., 3, 161–180, 2003. Saxena, P. and Hildemann, L M.: Water absorption by organics: Survey of laboratory evidence and evaluation of unifac for estimating water activity, Environ. Sci. Technol., 31, 3318–3324, 1997. Schmidt, E. and Grigull, V.: Properties of water and steam in SI-units,Springer-Verlag, Berlin, 3rd edn., Table~1, p 22, 1982. Seinfeld, J H. and Pankow, J F.: Organic atmospheric particulate material, Annu. Rev. Phys. Chem., 54, 121–140, 2003. Soderholm, S C.: Aerosol instabilities, Applied Industrial Hygiene, 3, 35–38, 1988. Solomon, S., Qin, D., Manning, M., Chen, Z., Marquis, M., Averyt, K B., Tignor, M., and Miller, H L.: IPCC, Climate Change 2007: The Physical Science Basis, Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change, Cambridge University Press, Cambridge, United Kingdom and New York, NY, USA, 996~pp., 2007 Swietlicki, E., Hansson, H C., Hameri, K., Svenningsson, B., Massling, A., McFiggans, G., McMurry, P H., Petaja, T., Tunved, P., Gysel, M., Topping, D., Weingartner, E., Baltensperger, U., Rissler, J., Wiedensohler, A., and Kulmala, M.: Hygroscopic properties of submicrometer atmospheric aerosol particles measured with h-tdma instruments in various environments – a review, Tellus~B, 60, 432–469, 2008. Utembe S R., Jenkin M E., Derwent R G., Lewis A C., Hopkins J R., and Hamilton J F.: Modelling the ambient distribution of organic compounds during the August 2003 ozone episode in the southern UK, Faraday Discuss., 130, 311–326, 2005. Zhang, Q., Worsnop, D R., Canagaratna, M R., and Jimenez, J L.: Hydrocarbon-like and oxygenated organic aerosols in Pittsburgh: insights into sources and processes of organic aerosols, Atmos. Chem. Phys., 5, 3289–3311, 2005.