气候变化领域集成服务门户(CCPortal): A molecular-scale study on the role of methanesulfinic acid in marine new particle formation

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DOI	10.1016/j.atmosenv.2020.117378
	A molecular-scale study on the role of methanesulfinic acid in marine new particle formation
	Ning A.; Zhang H.; Zhang X.; Li Z.; Zhang Y.; Xu Y.; Ge M.
发表日期	2020
ISSN	1352-2310
卷号	227
英文摘要	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
关键词	Marine aerosol Methanesulfinic acid New particle formation Nucleation
语种	英语
scopus关键词	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
来源期刊	ATMOSPHERIC ENVIRONMENT
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/249232
作者单位	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
推荐引用方式 GB/T 7714	Ning A.,Zhang H.,Zhang X.,et al. A molecular-scale study on the role of methanesulfinic acid in marine new particle formation[J],2020,227.
APA	Ning A..,Zhang H..,Zhang X..,Li Z..,Zhang Y..,...&Ge M..(2020).A molecular-scale study on the role of methanesulfinic acid in marine new particle formation.ATMOSPHERIC ENVIRONMENT,227.
MLA	Ning A.,et al."A molecular-scale study on the role of methanesulfinic acid in marine new particle formation".ATMOSPHERIC ENVIRONMENT 227(2020).