Journal cover Journal topic
Atmospheric Chemistry and Physics An interactive open-access journal of the European Geosciences Union
Journal topic

Journal metrics

Journal metrics

  • IF value: 5.509 IF 5.509
  • IF 5-year value: 5.689 IF 5-year 5.689
  • CiteScore value: 5.44 CiteScore 5.44
  • SNIP value: 1.519 SNIP 1.519
  • SJR value: 3.032 SJR 3.032
  • IPP value: 5.37 IPP 5.37
  • h5-index value: 86 h5-index 86
  • Scimago H index value: 161 Scimago H index 161
Volume 12, issue 1
Atmos. Chem. Phys., 12, 225-235, 2012
https://doi.org/10.5194/acp-12-225-2012
© Author(s) 2012. This work is distributed under
the Creative Commons Attribution 3.0 License.
Atmos. Chem. Phys., 12, 225-235, 2012
https://doi.org/10.5194/acp-12-225-2012
© Author(s) 2012. This work is distributed under
the Creative Commons Attribution 3.0 License.

Research article 04 Jan 2012

Research article | 04 Jan 2012

From quantum chemical formation free energies to evaporation rates

I. K. Ortega1, O. Kupiainen1, T. Kurtén1, T. Olenius1, O. Wilkman2, M. J. McGrath3, V. Loukonen1, and H. Vehkamäki1 I. K. Ortega et al.
  • 1Division of Atmospheric Sciences, Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland
  • 2Division of Geophysics and Astronomy, Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland
  • 3Department of Biophysics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan

Abstract. Atmospheric new particle formation is an important source of atmospheric aerosols. Large efforts have been made during the past few years to identify which molecules are behind this phenomenon, but the actual birth mechanism of the particles is not yet well known. Quantum chemical calculations have proven to be a powerful tool to gain new insights into the very first steps of particle formation. In the present study we use formation free energies calculated by quantum chemical methods to estimate the evaporation rates of species from sulfuric acid clusters containing ammonia or dimethylamine. We have found that dimethylamine forms much more stable clusters with sulphuric acid than ammonia does. On the other hand, the existence of a very deep local minimum for clusters with two sulfuric acid molecules and two dimethylamine molecules hinders their growth to larger clusters. These results indicate that other compounds may be needed to make clusters grow to larger sizes (containing more than three sulfuric acid molecules).

Please read the corrigendum first before accessing the article.
Publications Copernicus
Download
Notice on corrigendum

The requested paper has a corresponding corrigendum published. Please read the corrigendum first before downloading the article.

Citation
Share