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Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications.

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Title: Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications.
Authors: Wang, Zhong-Quan1,2,3 (AUTHOR), Liu, Yi-Rong1,2 (AUTHOR) yrliu@ustc.edu.cn, Wang, Chun-Yu2 (AUTHOR), Jiang, Shuai2 (AUTHOR), Feng, Ya-Juan2 (AUTHOR), Huang, Teng1 (AUTHOR), Huang, Wei1,2,4 (AUTHOR) huangwei6@ustc.edu.cn
Source: Atmospheric Environment. Dec2021, Vol. 267, pN.PAG-N.PAG. 1p.
Subjects: Sulfuric acid, Malonic acid, Nucleation, Dimethylamine, Atmospheric aerosols, Atmospheric nucleation
Abstract: Malonic acid (MOA) is one of the main dicarboxylic acids in aerosols. Some field observations and experiments have revealed that malonic acid may be involved in new particle formation (NPF) events. However, there are few reports on the mechanism of atmospheric cluster formation involving MOA. In this study, high-precision quantum chemical calculations and dynamics simulations were used to investigate the mechanism by which MOA participates in a sulfuric acid (SA) - dimethylamine (DMA) multicomponent system. The most stable molecular structures show that MOA can form relatively stable clusters with the SA-DMA system by hydrogen bonding and proton-transfer interactions. Compared with the results of the CERN-CLOUD experiments, the formation rate of the SA-MOA-DMA system is between those of SA-DMA-W and SA–NH 3 –W systems at high concentration of DMA. This means that nucleation of the ternary SA-MOA-DMA system cannot be ignored in atmospheric aerosol nucleation. It was also found that temperature was crucial to the formation rate of the SA-MOA-DMA system. The strong inverse relationship of the formation rate and temperature indicates that if the temperature decreases the ternary SA-MOA-DMA system becomes increasingly important in NPF events. • MOA may play an important role in particle formation and growth. • The MOA molecule is similar to the SA molecule in providing protons to DMA. • Formation rates are negatively correlated with temperature. [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.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 153224640
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications.
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  Data: <searchLink fieldCode="AR" term="%22Wang%2C+Zhong-Quan%22">Wang, Zhong-Quan</searchLink><relatesTo>1,2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Yi-Rong%22">Liu, Yi-Rong</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> yrliu@ustc.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Chun-Yu%22">Wang, Chun-Yu</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jiang%2C+Shuai%22">Jiang, Shuai</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Feng%2C+Ya-Juan%22">Feng, Ya-Juan</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Teng%22">Huang, Teng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1,2,4</relatesTo> (AUTHOR)<i> huangwei6@ustc.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Atmospheric+Environment%22">Atmospheric Environment</searchLink>. Dec2021, Vol. 267, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Sulfuric+acid%22">Sulfuric acid</searchLink><br /><searchLink fieldCode="DE" term="%22Malonic+acid%22">Malonic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Nucleation%22">Nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Dimethylamine%22">Dimethylamine</searchLink><br /><searchLink fieldCode="DE" term="%22Atmospheric+aerosols%22">Atmospheric aerosols</searchLink><br /><searchLink fieldCode="DE" term="%22Atmospheric+nucleation%22">Atmospheric nucleation</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Malonic acid (MOA) is one of the main dicarboxylic acids in aerosols. Some field observations and experiments have revealed that malonic acid may be involved in new particle formation (NPF) events. However, there are few reports on the mechanism of atmospheric cluster formation involving MOA. In this study, high-precision quantum chemical calculations and dynamics simulations were used to investigate the mechanism by which MOA participates in a sulfuric acid (SA) - dimethylamine (DMA) multicomponent system. The most stable molecular structures show that MOA can form relatively stable clusters with the SA-DMA system by hydrogen bonding and proton-transfer interactions. Compared with the results of the CERN-CLOUD experiments, the formation rate of the SA-MOA-DMA system is between those of SA-DMA-W and SA–NH 3 –W systems at high concentration of DMA. This means that nucleation of the ternary SA-MOA-DMA system cannot be ignored in atmospheric aerosol nucleation. It was also found that temperature was crucial to the formation rate of the SA-MOA-DMA system. The strong inverse relationship of the formation rate and temperature indicates that if the temperature decreases the ternary SA-MOA-DMA system becomes increasingly important in NPF events. • MOA may play an important role in particle formation and growth. • The MOA molecule is similar to the SA molecule in providing protons to DMA. • Formation rates are negatively correlated with temperature. [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:
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      – Type: doi
        Value: 10.1016/j.atmosenv.2021.118558
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
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      – SubjectFull: Sulfuric acid
        Type: general
      – SubjectFull: Malonic acid
        Type: general
      – SubjectFull: Nucleation
        Type: general
      – SubjectFull: Dimethylamine
        Type: general
      – SubjectFull: Atmospheric aerosols
        Type: general
      – SubjectFull: Atmospheric nucleation
        Type: general
    Titles:
      – TitleFull: Multicomponent nucleation of malonic acid involved in the sulfuric acid - dimethylamine system and its atmospheric implications.
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            NameFull: Wang, Zhong-Quan
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            NameFull: Liu, Yi-Rong
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            NameFull: Wang, Chun-Yu
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            NameFull: Jiang, Shuai
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            NameFull: Feng, Ya-Juan
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              Text: Dec2021
              Type: published
              Y: 2021
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              Value: 267
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