Atmos. Chem. Phys., 11, 6549-6557, 2011
www.atmos-chem-phys.net/11/6549/2011/
doi:10.5194/acp-11-6549-2011
© Author(s) 2011. This work is distributed
under the Creative Commons Attribution 3.0 License.
Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations
T. Hede1, X. Li2,3, C. Leck1, Y. Tu2, and H. Ågren2
1Department of Meteorology, Stockholm University, 10691 Stockholm, Sweden
2Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 10691 Stockholm, Sweden
3Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China

Abstract. Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.

Citation: Hede, T., Li, X., Leck, C., Tu, Y., and Ågren, H.: Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations, Atmos. Chem. Phys., 11, 6549-6557, doi:10.5194/acp-11-6549-2011, 2011.
 
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