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TheoreticalStudy of the Hydration of Atmospheric Nucleation Precursors with AceticAcid.

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Title: TheoreticalStudy of the Hydration of Atmospheric Nucleation Precursors with AceticAcid.
Authors: Zhu, Yu-Peng1, Liu, Yi-Rong1, Huang, Teng1, Jiang, Shuai1, Xu, Kang-Ming1, Wen, Hui1, Zhang, Wei-Jun1, Huang, Wei1
Source: Journal of Physical Chemistry A. Sep2014, Vol. 118 Issue 36, p7959-7974. 16p.
Subjects: Hydration, Atmospheric nucleation, Chemical precursors, Acetic acid, Sulfuric acid, Thermodynamics
Abstract: Whileatmosphere is known to contain a significant fraction of organic substanceand the effect of acetic acid to stabilize hydrated sulfuric acidsis found to be close that of ammonia, the details about the hydrationof (CH3COOH)(H2SO4)2arepoorly understood, especially for the larger clusters with more watermolecules. We have investigated structural characteristics and thermodynamicsof the hydrates using density functional theory (DFT) at PW91PW91/6-311++G(3df,3pd)level. The phenomena of the structural evolution may exist duringthe early stage of the clusters formation, and we tentatively proposeda calculation path for the Gibbs free energies of the clusters formationvia the structural evolution. The results in this study supply a pictureof the first deprotonation of sulfuric acids for a system consistingof two sulfuric acid molecules, an acetic acid molecule, and up tothree waters at 0 and 298.15 K, respectively. We also replace oneof the sulfuric acids with a bisulfate anion in (CH3COOH)(H2SO4)2to explore the difference of aciddissociation between two series of clusters and interaction of performancein clusters growth between ion-mediated nucleation and organics-enhancednucleation. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Whileatmosphere is known to contain a significant fraction of organic substanceand the effect of acetic acid to stabilize hydrated sulfuric acidsis found to be close that of ammonia, the details about the hydrationof (CH3COOH)(H2SO4)2arepoorly understood, especially for the larger clusters with more watermolecules. We have investigated structural characteristics and thermodynamicsof the hydrates using density functional theory (DFT) at PW91PW91/6-311++G(3df,3pd)level. The phenomena of the structural evolution may exist duringthe early stage of the clusters formation, and we tentatively proposeda calculation path for the Gibbs free energies of the clusters formationvia the structural evolution. The results in this study supply a pictureof the first deprotonation of sulfuric acids for a system consistingof two sulfuric acid molecules, an acetic acid molecule, and up tothree waters at 0 and 298.15 K, respectively. We also replace oneof the sulfuric acids with a bisulfate anion in (CH3COOH)(H2SO4)2to explore the difference of aciddissociation between two series of clusters and interaction of performancein clusters growth between ion-mediated nucleation and organics-enhancednucleation. [ABSTRACT FROM AUTHOR]
ISSN:10895639
DOI:10.1021/jp506226z