Atmospheric Chemistry and Physics Discussions www.atmos-chem-phys-discuss.net 1680-7367 1680-7375 10 2 2010 10.5194/acpd-10-2321-2010 http://www.atmos-chem-phys-discuss.net/10/2321/2010/ http://www.atmos-chem-phys-discuss.net/10/2321/2010/acpd-10-2321-2010.html http://www.atmos-chem-phys-discuss.net/10/2321/2010/acpd-10-2321-2010.pdf 2321 2356 2010-02-01 Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study V. Loukonen ville.loukonen@helsinki.fi T. Kurtén I. K. Ortega H. Vehkamäki A. A. H. Pádua K. Sellegri M. Kulmala Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland Department of Chemistry, Université Blaise Pascal, Clermont-Ferrand, 24 avenue des Landais, 63177 Aubière, France Department of Physics, Université Blaise Pascal, Clermont-Ferrand, 24 avenue des Landais, 63177 Aubière, France We have studied the hydration of sulfuric acid – ammonia and sulfuric acid – dimethylamine clusters using quantum chemistry. We calculated the formation energies and thermodynamics for clusters of one ammonia or one dimethylamine molecule together with 1–2 sulfuric acid and 0–5 water molecules. The results indicate that dimethylamine enhances the addition of sulfuric acid to the clusters much more efficiently than ammonia when the number of water molecules in the cluster is either zero, or greater than two. 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