DOI: 10.1016/j.atmosenv.2020.117609
论文题名: Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect
作者: Zhao Y. ; Liu Y.-R. ; Jiang S. ; Huang T. ; Wang Z.-H. ; Xu C.-X. ; Feng Y.-J. ; Huang W.
刊名: Atmospheric Environment
ISSN: 1352-2310
出版年: 2020
卷: 233 语种: 英语
英文关键词: 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
学科: Atmospheric relevance
; Evaporation rate
; Nucleation mechanism
; Proton transfer
; Synergistic effect
中文摘要: 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 Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/160285
Appears in Collections: 气候变化与战略
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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
Recommended Citation:
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]. Atmospheric Environment,2020-01-01,233