ACPD Atmospheric Chemistry and Physics Discussions ACPD 1680-7375 Copernicus GmbH Göttingen, Germany 10.5194/acpd-10-2321-2010 Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study Loukonen V. 1 Kurtén T. 1 Ortega I. K. 1 Vehkamäki H. 1 Pádua A. A. H. 2 Sellegri K. 3 Kulmala M. 1 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 01 02 2010 10 2 2321 2356 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/10/2321/2010/acpd-10-2321-2010.html The full text article is available as a PDF file from http://www.atmos-chem-phys-discuss.net/10/2321/2010/acpd-10-2321-2010.pdf

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. Further hydrate distribution calculations reveal that practically all dimethylamine-containing two-acid clusters will remain unhydrated in tropospherically relevant circumstances, thus strongly suggesting that dimethylamine assists atmospheric sulfuric acid nucleation much more effectively than ammonia.

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