DOI: 10.1016/j.atmosenv.2017.07.039
Scopus记录号: 2-s2.0-85026771896
论文题名: A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature
作者: Li H ; , Kupiainen-Määttä O ; , Zhang H ; , Zhang X ; , Ge M
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2017
卷: 166 起始页码: 479
结束页码: 487
语种: 英语
英文关键词: Atmospheric Cluster Dynamic Code
; Density Functional Theory
; Effect mechanism
; Lactic acid
; New particle formation
Scopus关键词: Atmospheric temperature
; Density functional theory
; Dynamics
; Lactic acid
; Low temperature engineering
; Molecules
; Oxidation
; Sulfuric acid
; Temperature
; Volatile organic compounds
; Atmospheric conditions
; Cluster dynamics
; Conformational analysis
; Effect mechanism
; Multi-component systems
; New particle formation
; Nucleation precursors
; Relative humidity and temperatures
; Atmospheric humidity
; 2 hydroxyacid
; ammonia
; dimethylamine
; lactic acid
; sulfuric acid
; volatile organic compound
; water
; atmospheric modeling
; atmospheric particle
; computer simulation
; formation mechanism
; molecular analysis
; nucleation
; organic acid
; oxidation
; relative humidity
; temperature effect
; volatile organic compound
; water content
; Article
; density functional theory
; environmental temperature
; evaporation
; humidity
; low temperature
; particulate matter
; priority journal
; water content
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: It is well established that oxidation products of volatile organic compounds (VOCs) play a major role in atmospheric new-particle formation (NPF). However, the mechanism of their effect and the corresponding influence under various atmospheric conditions remain unclear. Meanwhile, considering the difficulty of experiment in determining the water content of the cluster and performing at low temperature, we combine Density Functional Theory (DFT) and Atmospheric Clusters Dynamic Code (ACDC) model to investigate a multicomponent system involving lactic acid (LA) and atmospheric nucleation precursors (sulfuric acid (SA), dimethylamine (DMA), water (W)) under a wide range of atmospheric conditions (relative humidity (RH) from 20% to 100%, temperature (T) from 220 K to 300 K). Conformational analysis shows that LA could enhance NPF in two direction due to its two highly oxidized function groups. Then, the results from ACDC simulation present a direct evidence of its enhancement effect on NPF when the concentration of LA is larger than 1010 molecules cm−3. The corresponding enhancement strength presents a positive dependence on its concentrations and a negative dependence on RH and T, respectively. Besides, LA·nW (n = 0–1) reflect their enhancement effect on the cluster growth paths by acting as “bridge”, which contributes to pure SA-DMA-W-based clusters by evaporating LA contained clusters. The corresponding contribution presents a positive dependence on the concentration of LA, RH and T, respectively. We hope our study could provide theoretical clues to better understand the characteristic of NPF in polluted area, where NPF commonly involves oxidized organics, sulfuric acid, amine and water. © 2017 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/82529
Appears in Collections: 气候变化事实与影响
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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, China; Department of Physics, University of Helsinki, Gustaf Hällstroömin katu 2a, Helsinki, Finland; Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China
Recommended Citation:
Li H,, Kupiainen-Määttä O,, Zhang H,et al. A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature[J]. Atmospheric Environment,2017-01-01,166