Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters

The impact of organic species which are present in the Earth’s atmosphere on the burst of new particles is critically important for the understanding of the molecular nature of atmospheric nucleation phenomena. Amines have recently been proposed as possible stabilizers of binary pre-nucleation clust...

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Main Authors:	Jason Herb, Marina V. Jakovleva, Alexey B. Nadykto, Fangqun Yu, Yisheng Xu
Format:	Article
Language:	English
Published:	MDPI AG 2011-02-01
Series:	Entropy
Subjects:	amines thermochemistry clusters nucleation precursors sulfuric acid water
Online Access:	http://www.mdpi.com/1099-4300/13/2/554/

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spelling	doaj-09b58af7160f4249becc55df514aa92b2020-11-24T21:20:09ZengMDPI AGEntropy1099-43002011-02-0113255456910.3390/e13020554Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation ClustersJason HerbMarina V. JakovlevaAlexey B. NadyktoFangqun YuYisheng XuThe impact of organic species which are present in the Earth’s atmosphere on the burst of new particles is critically important for the understanding of the molecular nature of atmospheric nucleation phenomena. Amines have recently been proposed as possible stabilizers of binary pre-nucleation clusters. In order to advance the understanding of atmospheric nucleation phenomena, a quantum-chemical study of hydrogen-bonded complexes of binary sulfuric acid-water clusters with methyl-, dimethyl- and trimethylamines representing common atmospheric organic species, vegetation products and laboratory impurities has been carried out. The thermochemical stability of the sulfuric acid-amines-water complexes was found to be higher than that of the sulfuric acid-ammonia-water complexes, in qualitative agreement with the previous studies. However, the enhancement in stability due to amines appears to not be large enough to overcome the difference in typical atmospheric concentrations of ammonia and amines. Further research is needed in order to address the existing uncertainties and to reach a final conclusion about the importance of amines for the atmospheric nucleation. http://www.mdpi.com/1099-4300/13/2/554/aminesthermochemistryclustersnucleation precursorssulfuric acidwater
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Jason Herb Marina V. Jakovleva Alexey B. Nadykto Fangqun Yu Yisheng Xu
spellingShingle	Jason Herb Marina V. Jakovleva Alexey B. Nadykto Fangqun Yu Yisheng Xu Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters Entropy amines thermochemistry clusters nucleation precursors sulfuric acid water
author_facet	Jason Herb Marina V. Jakovleva Alexey B. Nadykto Fangqun Yu Yisheng Xu
author_sort	Jason Herb
title	Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
title_short	Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
title_full	Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
title_fullStr	Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
title_full_unstemmed	Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
title_sort	amines in the earth’s atmosphere: a density functional theory study of the thermochemistry of pre-nucleation clusters
publisher	MDPI AG
series	Entropy
issn	1099-4300
publishDate	2011-02-01
description	The impact of organic species which are present in the Earth’s atmosphere on the burst of new particles is critically important for the understanding of the molecular nature of atmospheric nucleation phenomena. Amines have recently been proposed as possible stabilizers of binary pre-nucleation clusters. In order to advance the understanding of atmospheric nucleation phenomena, a quantum-chemical study of hydrogen-bonded complexes of binary sulfuric acid-water clusters with methyl-, dimethyl- and trimethylamines representing common atmospheric organic species, vegetation products and laboratory impurities has been carried out. The thermochemical stability of the sulfuric acid-amines-water complexes was found to be higher than that of the sulfuric acid-ammonia-water complexes, in qualitative agreement with the previous studies. However, the enhancement in stability due to amines appears to not be large enough to overcome the difference in typical atmospheric concentrations of ammonia and amines. Further research is needed in order to address the existing uncertainties and to reach a final conclusion about the importance of amines for the atmospheric nucleation.
topic	amines thermochemistry clusters nucleation precursors sulfuric acid water
url	http://www.mdpi.com/1099-4300/13/2/554/
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Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters

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