Atmospheric Chemistry and Physics Discussions www.atmos-chem-phys-discuss.net 1680-7367 1680-7375 8 2 2008 10.5194/acpd-8-6069-2008 http://www.atmos-chem-phys-discuss.net/8/6069/2008/ http://www.atmos-chem-phys-discuss.net/8/6069/2008/acpd-8-6069-2008.html http://www.atmos-chem-phys-discuss.net/8/6069/2008/acpd-8-6069-2008.pdf 6069 6151 2008-03-26 A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients A. Zuend C. Marcolli B. P. Luo Th. Peter Institute for Atmospheric and Climate Science, ETH Zurich, Switzerland Tropospheric aerosols contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behaviour. By means of activity coefficients, non-ideal behaviour can be taken into account. We present here a thermodynamic model named AIOMFAC (Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients) that is able to calculate activity coefficients covering inorganic, organic, and organic–inorganic interactions in aqueous solutions over a wide concentration range. This model is based on the activity coefficient model LIFAC by Yan et al. (1999) that we modified and reparametrised to better describe atmospherically relevant conditions and mixture compositions. Focusing on atmospheric applications we considered H⁺, Li⁺, Na⁺, K⁺, NH₄⁺, Mg²⁺, Ca²⁺, Cl^−, Br^−, NO₃^−, HSO₄^−, and SO₄^2− as cations and anions and a wide range of alcohols/polyols composed of the functional groups CH_n and OH as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are well represented up to high ionic strength. 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