气候变化领域集成服务门户(CCPortal): Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect

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DOI	10.1016/j.atmosenv.2020.117609
	Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect
	Zhao Y.; Liu Y.-R.; Jiang S.; Huang T.; Wang Z.-H.; Xu C.-X.; Feng Y.-J.; Huang W.
发表日期	2020
ISSN	1352-2310
卷号	233
英文摘要	New particle formation (NPF) is an important source of atmospheric aerosols. Sulfuric acid (SA) and water (W) are recognized as essential participating substances in the nucleation of the atmosphere. In addition, as one of the most common organic acids, oxalic acid (OA) can improve NPF when amine such as methylamine (MA) is present. However, exploring the properties of atmospheric particles made up of different components is challenging and the role of volatile organic compounds in SA–based ternary homogeneous nucleation is still lacking in research. In this work, the structures and energies of (SA)x(OA)y(MA)z(W)m (0 ≤ x, y, z ≤ 3, 0 ≤ m ≤ 1) are investigated. The results indicate that it is accessible for SA to form clusters with OA and MA molecules through hydrogen bonds and proton transfer interactions. The analysis of non–covalent interactions and proton transfer reveals that ternary nucleation systems have stronger hydrogen bonds and more proton transfers than binary systems to stabilize the clusters. In terms of the thermodynamic properties, the Gibbs free energies of the clusters will decrease as the addition of SA, OA or MA molecules indicating that the synergistic effect of these three substances may be of potential in forming the initial cluster and subsequent growth processes. Moreover, the evaporation rates of clusters show that the synergistic effect of ternary clusters leads to a decrease in evaporation rate which may promote atmospheric nucleation. © 2020 Elsevier Ltd
关键词	Atmospheric relevance Evaporation rate Nucleation mechanism Proton transfer Synergistic effect
语种	英语
scopus关键词	Atmospheric aerosols; Complexation; Crystallization; Evaporation; Gibbs free energy; Hydrogen bonds; Molecules; Oxalic acid; Proton transfer; Sulfuric acid; Volatile organic compounds; Atmospheric particles; Binary systems; Covalent interactions; Evaporation rate; Growth process; Homogeneous nucleation; New particle formation; Synergistic effect; Nucleation; dimer; methylamine; oxalic acid; sulfuric acid; volatile organic compound; water; aerosol composition; chemical bonding; Gibbs free energy; hydrogen; nucleation; oxalic acid; sulfuric acid; synergism; volatile organic compound; Article; controlled study; density functional theory; evaporation; hydrogen bond; molecule; priority journal; proton transport; synergistic effect; thermodynamics
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/249112
作者单位	School of Information Science and Technology, University of Science and Technology of China, Hefei, Anhui 230026, China; Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China; CAS Center for Excellent in Urban Atmospheric Environment, Xiamen, Fujian 361021, China
推荐引用方式 GB/T 7714	Zhao Y.,Liu Y.-R.,Jiang S.,et al. Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect[J],2020,233.
APA	Zhao Y..,Liu Y.-R..,Jiang S..,Huang T..,Wang Z.-H..,...&Huang W..(2020).Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect.ATMOSPHERIC ENVIRONMENT,233.
MLA	Zhao Y.,et al."Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect".ATMOSPHERIC ENVIRONMENT 233(2020).