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Valine involved sulfuric acid-dimethylamine ternary homogeneous nucleation and its atmospheric implications.

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Title: Valine involved sulfuric acid-dimethylamine ternary homogeneous nucleation and its atmospheric implications.
Authors: Liu, Ying1 (AUTHOR), Liu, Yi-Rong1 (AUTHOR) yrliu@ustc.edu.cn, Feng, Ya-Juan1 (AUTHOR), Huang, Teng2 (AUTHOR), Jiang, Shuai1 (AUTHOR), Wang, Zi-Hang1 (AUTHOR), Cao, Hui1 (AUTHOR), Huang, Wei1,2,3 (AUTHOR) huangwei6@ustc.edu.cn
Source: Atmospheric Environment. Jun2021, Vol. 254, pN.PAG-N.PAG. 1p.
Subjects: European Organization for Nuclear Research, Homogeneous nucleation, Atmospheric nucleation, Sulfuric acid, Gibbs' free energy, Valine, Boltzmann factor, Salicylic acid
Abstract: New Particle Formation (NPF) is considered as the dominant source of aerosol particles, influencing the environment and human health tightly. In recent years, valine (VAL) has been identified in field detection in urban areas, which reveals that VAL may play an important role in participating in atmospheric nucleation. However, there have been no categorical reports explaining how VAL participates in the multi-component nucleation with precursor Sulfuric Acid (SA) and the atmospheric organic amine Dimethylamine (DMA) so far. In this paper, quantum chemical calculation and cluster kinetic simulation have been studied to research the nucleation mechanism of (SA) x (DMA) y (VAL) z (0≤x, y, z ≤ 3) system. Structural and thermodynamic analysis at ωB97XD/6-31++G(d, p) theory level and basis set shows that VAL could form various stable structures through hydrogen bonds with SA and DMA, and proton transfer in ternary structure enhances the stability of system. However, in the clusters of SA-DMA-VAL system with large numbers of molecules, there has been steric hindrance between molecules of cluster due to the high proportion of inactive groups in VAL, which insulates the further formation of hydrogen bonds. With regard to the distribution of Gibbs free energy on VAL-DMA grid, the energy decreases rapidly along the diagonal with VAL and DMA in different numbers of SA molecules, predicting possible nucleation path along the diagonal. Besides, there is a synergistic effect of VAL in system SA-DMA-VAL, and VAL tends to replace the role of DMA in the ternary system. Evaporation rate analysis indicates that the ternary system containing SA is more stable. The simulating formation rate of SA-DMA-VAL system compared with the CLOUD experiment at CERN shows that the nucleation potential of SA-DMA-VAL is superior to that of SA-NH 3 -H 2 O, but inferior to that of SA-DMA-H 2 O, inferring that VAL may show more potential in growth processes than the initial nucleation processes in the light of the specific value of formation rate. • The possibility of Valine participating in the formation of new particles in the urban-suburban environment. • A new formation routes mode has been generated with the existence of VAL compared with pure SA-DMA. • Valine may play a more important role in the growth stage than the initial nucleation stage. • Lower temperature could promote the formation of clusters. [ABSTRACT FROM AUTHOR]
Copyright of Atmospheric Environment is the property of Pergamon Press - An Imprint of Elsevier Science 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
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  Label: Title
  Group: Ti
  Data: Valine involved sulfuric acid-dimethylamine ternary homogeneous nucleation and its atmospheric implications.
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  Data: <searchLink fieldCode="AR" term="%22Liu%2C+Ying%22">Liu, Ying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Yi-Rong%22">Liu, Yi-Rong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yrliu@ustc.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Feng%2C+Ya-Juan%22">Feng, Ya-Juan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Teng%22">Huang, Teng</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jiang%2C+Shuai%22">Jiang, Shuai</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Zi-Hang%22">Wang, Zi-Hang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cao%2C+Hui%22">Cao, Hui</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<i> huangwei6@ustc.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Atmospheric+Environment%22">Atmospheric Environment</searchLink>. Jun2021, Vol. 254, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22European+Organization+for+Nuclear+Research%22">European Organization for Nuclear Research</searchLink><br /><searchLink fieldCode="DE" term="%22Homogeneous+nucleation%22">Homogeneous nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Atmospheric+nucleation%22">Atmospheric nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Sulfuric+acid%22">Sulfuric acid</searchLink><br /><searchLink fieldCode="DE" term="%22Gibbs'+free+energy%22">Gibbs' free energy</searchLink><br /><searchLink fieldCode="DE" term="%22Valine%22">Valine</searchLink><br /><searchLink fieldCode="DE" term="%22Boltzmann+factor%22">Boltzmann factor</searchLink><br /><searchLink fieldCode="DE" term="%22Salicylic+acid%22">Salicylic acid</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: New Particle Formation (NPF) is considered as the dominant source of aerosol particles, influencing the environment and human health tightly. In recent years, valine (VAL) has been identified in field detection in urban areas, which reveals that VAL may play an important role in participating in atmospheric nucleation. However, there have been no categorical reports explaining how VAL participates in the multi-component nucleation with precursor Sulfuric Acid (SA) and the atmospheric organic amine Dimethylamine (DMA) so far. In this paper, quantum chemical calculation and cluster kinetic simulation have been studied to research the nucleation mechanism of (SA) x (DMA) y (VAL) z (0≤x, y, z ≤ 3) system. Structural and thermodynamic analysis at ωB97XD/6-31++G(d, p) theory level and basis set shows that VAL could form various stable structures through hydrogen bonds with SA and DMA, and proton transfer in ternary structure enhances the stability of system. However, in the clusters of SA-DMA-VAL system with large numbers of molecules, there has been steric hindrance between molecules of cluster due to the high proportion of inactive groups in VAL, which insulates the further formation of hydrogen bonds. With regard to the distribution of Gibbs free energy on VAL-DMA grid, the energy decreases rapidly along the diagonal with VAL and DMA in different numbers of SA molecules, predicting possible nucleation path along the diagonal. Besides, there is a synergistic effect of VAL in system SA-DMA-VAL, and VAL tends to replace the role of DMA in the ternary system. Evaporation rate analysis indicates that the ternary system containing SA is more stable. The simulating formation rate of SA-DMA-VAL system compared with the CLOUD experiment at CERN shows that the nucleation potential of SA-DMA-VAL is superior to that of SA-NH 3 -H 2 O, but inferior to that of SA-DMA-H 2 O, inferring that VAL may show more potential in growth processes than the initial nucleation processes in the light of the specific value of formation rate. • The possibility of Valine participating in the formation of new particles in the urban-suburban environment. • A new formation routes mode has been generated with the existence of VAL compared with pure SA-DMA. • Valine may play a more important role in the growth stage than the initial nucleation stage. • Lower temperature could promote the formation of clusters. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Atmospheric Environment is the property of Pergamon Press - An Imprint of Elsevier Science 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:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.atmosenv.2021.118373
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: European Organization for Nuclear Research
        Type: general
      – SubjectFull: Homogeneous nucleation
        Type: general
      – SubjectFull: Atmospheric nucleation
        Type: general
      – SubjectFull: Sulfuric acid
        Type: general
      – SubjectFull: Gibbs' free energy
        Type: general
      – SubjectFull: Valine
        Type: general
      – SubjectFull: Boltzmann factor
        Type: general
      – SubjectFull: Salicylic acid
        Type: general
    Titles:
      – TitleFull: Valine involved sulfuric acid-dimethylamine ternary homogeneous nucleation and its atmospheric implications.
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            NameFull: Liu, Ying
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            NameFull: Liu, Yi-Rong
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            NameFull: Feng, Ya-Juan
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            NameFull: Huang, Teng
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            NameFull: Jiang, Shuai
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            – D: 01
              M: 06
              Text: Jun2021
              Type: published
              Y: 2021
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              Value: 254
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            – TitleFull: Atmospheric Environment
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