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Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters
Atmospheric Sciences Research Center, State University of New York at Albany, 251 Fuller Rd., Albany, NY 12203, USA
Department of Applied Mathematics, Moscow State University of Technology “Stankin”, 3 Vadkoski St., Moscow 127994, Russia
Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China
* Author to whom correspondence should be addressed.
Received: 1 January 2011; in revised form: 11 January 2011 / Accepted: 27 January 2011 / Published: 21 February 2011
Abstract: 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.
Keywords: amines; thermochemistry; clusters; nucleation precursors; sulfuric acid; water
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MDPI and ACS Style
Nadykto, A.B.; Yu, F.; Jakovleva, M.V.; Herb, J.; Xu, Y. Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters. Entropy 2011, 13, 554-569.
Nadykto AB, Yu F, Jakovleva MV, Herb J, Xu Y. Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters. Entropy. 2011; 13(2):554-569.
Nadykto, Alexey B.; Yu, Fangqun; Jakovleva, Marina V.; Herb, Jason; Xu, Yisheng. 2011. "Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters." Entropy 13, no. 2: 554-569.