 |
| Titel |
From quantum chemical formation free energies to evaporation rates |
| VerfasserIn |
I. K. Ortega, O. Kupiainen, T. Kurtén, T. Olenius, O. Wilkman, M. J. McGrath, V. Loukonen, H. Vehkamäki |
| Medientyp |
Artikel
|
| Sprache |
Englisch
|
| ISSN |
1680-7316
|
| Digitales Dokument |
URL |
| Erschienen |
In: Atmospheric Chemistry and Physics ; 12, no. 1 ; Nr. 12, no. 1 (2012-01-04), S.225-235 |
| Datensatznummer |
250010431
|
| Publikation (Nr.) |
 copernicus.org/acp-12-225-2012.pdf |
|
|
|
|
|
| Zusammenfassung |
| 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). |
| |
|
| Teil von |
|
|
|
|
|
|
|
|