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| Titel |
Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia |
| VerfasserIn |
T. Kurtén, V. Loukonen, H. Vehkamäki, M. Kulmala  |
| Medientyp |
Artikel
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| Sprache |
Englisch
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| ISSN |
1680-7316
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| Digitales Dokument |
URL |
| Erschienen |
In: Atmospheric Chemistry and Physics ; 8, no. 14 ; Nr. 8, no. 14 (2008-07-30), S.4095-4103 |
| Datensatznummer |
250006308
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| Publikation (Nr.) |
 copernicus.org/acp-8-4095-2008.pdf |
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| Zusammenfassung |
| We have studied the structure and formation thermodynamics of dimer clusters
containing H2SO4 or HSO4− together with ammonia and
seven different amines possibly present in the atmosphere, using the
high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity
data, the binding of all studied amine-H2SO4 complexes is
significantly stronger than that of NH3•H2SO4,
while most amine-HSO4− complexes are only somewhat more strongly
bound than NH3•HSO4−. Further calculations on
larger cluster structures containing dimethylamine or ammonia together with
two H2SO4 molecules or one H2SO4 molecule and one
HSO4− ion demonstrate that amines, unlike ammonia, significantly
assist the growth of not only neutral but also ionic clusters along the
H2SO4 co-ordinate. A sensitivity analysis indicates that the
difference in complexation free energies for amine- and ammonia-containing
clusters is large enough to overcome the mass-balance effect caused by the
fact that the concentration of amines in the atmosphere is probably 2 or 3
orders of magnitude lower than that of ammonia. This implies that amines
might be more important than ammonia in enhancing neutral and especially
ion-induced sulfuric acid-water nucleation in the atmosphere. |
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