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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]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 108582098
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: TheoreticalStudy of the Hydration of Atmospheric Nucleation Precursors with AceticAcid.
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  Data: <searchLink fieldCode="AR" term="%22Zhu%2C+Yu-Peng%22">Zhu, Yu-Peng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Liu%2C+Yi-Rong%22">Liu, Yi-Rong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Teng%22">Huang, Teng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Jiang%2C+Shuai%22">Jiang, Shuai</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Xu%2C+Kang-Ming%22">Xu, Kang-Ming</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wen%2C+Hui%22">Wen, Hui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Wei-Jun%22">Zhang, Wei-Jun</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Sep2014, Vol. 118 Issue 36, p7959-7974. 16p.
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  Data: <searchLink fieldCode="DE" term="%22Hydration%22">Hydration</searchLink><br /><searchLink fieldCode="DE" term="%22Atmospheric+nucleation%22">Atmospheric nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+precursors%22">Chemical precursors</searchLink><br /><searchLink fieldCode="DE" term="%22Acetic+acid%22">Acetic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Sulfuric+acid%22">Sulfuric acid</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink>
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  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1021/jp506226z
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 16
        StartPage: 7959
    Subjects:
      – SubjectFull: Hydration
        Type: general
      – SubjectFull: Atmospheric nucleation
        Type: general
      – SubjectFull: Chemical precursors
        Type: general
      – SubjectFull: Acetic acid
        Type: general
      – SubjectFull: Sulfuric acid
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
    Titles:
      – TitleFull: TheoreticalStudy of the Hydration of Atmospheric Nucleation Precursors with AceticAcid.
        Type: main
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          Name:
            NameFull: Zhu, Yu-Peng
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            NameFull: Liu, Yi-Rong
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            NameFull: Huang, Teng
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            NameFull: Jiang, Shuai
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            NameFull: Xu, Kang-Ming
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            NameFull: Wen, Hui
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            NameFull: Zhang, Wei-Jun
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            – D: 11
              M: 09
              Text: Sep2014
              Type: published
              Y: 2014
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              Value: 10895639
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              Value: 118
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              Value: 36
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            – TitleFull: Journal of Physical Chemistry A
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