ACPD Atmospheric Chemistry and Physics Discussions ACPD 1680-7375 Copernicus GmbH Göttingen, Germany 10.5194/acpd-10-23169-2010 Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations Li X. 1 3 Hede T. 2 Tu Y. 4 Leck C. 2 Ågren H. 1 Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 10691 Stockholm, Sweden Department of Meteorology, Stockholm University, 10691 Stockholm, Sweden Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China School of Science and Technology, Örebro University, 70182 Örebro, Sweden 07 10 2010 10 10 23169 23196 This is an open-access article ditributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. This article is available from http://www.atmos-chem-phys-discuss.net/10/23169/2010/acpd-10-23169-2010.html The full text article is available as a PDF file from http://www.atmos-chem-phys-discuss.net/10/23169/2010/acpd-10-23169-2010.pdf

Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory which describes the nucleation and the equilibrium growth of cloud droplets, the surface tension of an aerosol droplet is one of the most important factors that determine the critical supersaturation of droplet activation. In this paper, with specific interest to remote marine aerosol, we predict the surface tension of aerosol droplets by performing molecular dynamics simulations on two model systems; the pure water droplets and glycine in water droplets. The curvature dependence of the surface tension is interpolated by a quadratic polynomial over the nano-sized droplets and the limiting case of a planar interface, so that the so-called Aitken mode particles which are critical for droplet formation could be covered and the Köhler equation could be improved by incorporating surface tension corrections.

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