globalchange  > 气候变化与战略
DOI: 10.1016/j.atmosenv.2020.117378
Title:
A molecular-scale study on the role of methanesulfinic acid in marine new particle formation
Author: Ning A.; Zhang H.; Zhang X.; Li Z.; Zhang Y.; Xu Y.; Ge M.
Source Publication: Atmospheric Environment
ISSN: 1352-2310
Publishing Year: 2020
Volume: 227
Language: 英语
Keyword: Aerosols ; Crystallization ; Nucleation ; Sulfur ; Thermodynamic stability ; Atmospheric conditions ; Catalytic mechanisms ; Configuration analysis ; Marine aerosols ; New particle formation ; Precursor concentration ; Secondary organic aerosols ; Varying temperature ; Density functional theory ; dimethylamine ; methanesulfinic acid ; sulfinic acid derivative ; sulfuric acid ; unclassified drug ; aerosol ; concentration (composition) ; molecular analysis ; nucleation ; sulfur ; sulfuric acid ; thermodynamics ; air temperature ; Article ; artificial bee colony algorithm ; binding site ; density functional theory ; hydrogen bond ; kinetics ; marine environment ; molecular interaction ; priority journal ; proton transport ; sea ; secondary organic aerosol ; surface property
Subject Area: Marine aerosol ; Methanesulfinic acid ; New particle formation ; Nucleation
Abstract: Sulfur species have profound impacts on the formation of secondary organic aerosols in marine regions. As one of the most important organic-sulfur components over the ocean, methanesulfinic acid (MSIA) has received attention. However, its potential role in new particle formation (NPF) is still not fully raveled at the molecular level. Using density functional theory (DFT) combined with the Atmospheric Clusters Dynamic Code (ACDC), the effect of MSIA on the nucleation process of NPF under different atmospheric conditions (varying temperatures and precursor concentrations) has been investigated here. Configuration analysis suggests that MSIA can improve the thermodynamic stability of sulfuric acid (SA) and dimethylamine (DMA)-based clusters via strengthening the proton transfer between SA and DMA. Moreover, the kinetic simulations by ACDC indicate that MSIA can enhance the cluster formation rates of SA-DMA-based clusters, especially at lower temperatures and lower concentrations of SA and DMA. Furthermore, MSIA has been identified to not only promote the growth of small clusters following a catalytic mechanism but also directly participate in the formation of critical clusters according to the traced cluster formation pathways. By analyzing the corresponding branch ratios of growth pathways, the contribution of MSIA to cluster formation increases as the MSIA concentration increases, and decreases with the increasing of DMA concentration. The results indicate that MSIA may be essential to nucleation at regions with insufficient DMA and relatively high concentration of MSIA. This finding may help to reveal some missing sources of marine NPF and to understand the atmospheric organic-sulfur cycle. © 2020 Elsevier Ltd
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被引频次[WOS]:1   [查看WOS记录]     [查看WOS中相关记录]
Document Type: 期刊论文
Identifier: http://119.78.100.158/handle/2HF3EXSE/160848
Appears in Collections:气候变化与战略

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Affiliation: Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing, 100012, China; State Key Laboratory for Structural Chemistry of Unstable and Stable Species, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

Recommended Citation:
Ning A.,Zhang H.,Zhang X.,et al. A molecular-scale study on the role of methanesulfinic acid in marine new particle formation[J]. Atmospheric Environment,2020-01-01,227
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