ICCAS OpenIR  > 分子动态与稳态结构实验室
A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature
Li, Hao1; Kupiainen-Maatta, Oona2; Zhang, Haijie1; Zhang, Xiuhui1; Ge, Maofa3
2017-10-01
Source PublicationATMOSPHERIC ENVIRONMENT
Volume166Pages:479-487
AbstractIt 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 10(10) 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. (C) 2017 Elsevier Ltd. All rights reserved.
KeywordNew Particle Formation Lactic Acid Density Functional Theory Atmospheric Cluster Dynamic Code Effect Mechanism
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/41230
Collection分子动态与稳态结构实验室
Affiliation1.Beijing Inst Technol, Sch Chem & Chem Engn, Minist Educ China, Key Lab Cluster Sci, Beijing 100081, Peoples R China
2.Univ Helsinki, Dept Phys, Gustaf Hallstroomin Katu 2A, FI-00560 Helsinki, Finland
3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Li, Hao,Kupiainen-Maatta, Oona,Zhang, Haijie,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,2017,166:479-487.
APA Li, Hao,Kupiainen-Maatta, Oona,Zhang, Haijie,Zhang, Xiuhui,&Ge, Maofa.(2017).A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature.ATMOSPHERIC ENVIRONMENT,166,479-487.
MLA Li, Hao,et al."A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature".ATMOSPHERIC ENVIRONMENT 166(2017):479-487.
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