Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study
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...
Main Authors: | , , , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Copernicus Publications
2010-05-01
|
Series: | Atmospheric Chemistry and Physics |
Online Access: | http://www.atmos-chem-phys.net/10/4961/2010/acp-10-4961-2010.pdf |
id |
doaj-f26f057abf8a4142aa266ab387033490 |
---|---|
record_format |
Article |
spelling |
doaj-f26f057abf8a4142aa266ab3870334902020-11-24T21:05:19ZengCopernicus PublicationsAtmospheric Chemistry and Physics1680-73161680-73242010-05-0110104961497410.5194/acp-10-4961-2010Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational studyV. LoukonenT. KurténI. K. OrtegaH. VehkamäkiA. A. H. PáduaK. SellegriM. KulmalaWe 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. http://www.atmos-chem-phys.net/10/4961/2010/acp-10-4961-2010.pdf |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
V. Loukonen T. Kurtén I. K. Ortega H. Vehkamäki A. A. H. Pádua K. Sellegri M. Kulmala |
spellingShingle |
V. Loukonen T. Kurtén I. K. Ortega H. Vehkamäki A. A. H. Pádua K. Sellegri M. Kulmala Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study Atmospheric Chemistry and Physics |
author_facet |
V. Loukonen T. Kurtén I. K. Ortega H. Vehkamäki A. A. H. Pádua K. Sellegri M. Kulmala |
author_sort |
V. Loukonen |
title |
Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
title_short |
Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
title_full |
Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
title_fullStr |
Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
title_full_unstemmed |
Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
title_sort |
enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study |
publisher |
Copernicus Publications |
series |
Atmospheric Chemistry and Physics |
issn |
1680-7316 1680-7324 |
publishDate |
2010-05-01 |
description |
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. |
url |
http://www.atmos-chem-phys.net/10/4961/2010/acp-10-4961-2010.pdf |
work_keys_str_mv |
AT vloukonen enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT tkurten enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT ikortega enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT hvehkamaki enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT aahpadua enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT ksellegri enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy AT mkulmala enhancingeffectofdimethylamineinsulfuricacidnucleationinthepresenceofwateracomputationalstudy |
_version_ |
1716769177289621504 |