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DOI	10.1016/j.atmosenv.2021.118817
	Comparison results of eight oxygenated organic molecules: Unexpected contribution to new particle formation in the atmosphere
	Tan S.; Chen X.; Yin S.
发表日期	2022
ISSN	1352-2310
卷号	268
英文摘要	Recently, the correlation between the new particle formation (NPF) events and oxygenated organic molecules (OMs) was observed frequently in forest ambient. However, the understanding of OMs-driven NPF mechanism at the molecular level remains ambiguous. The participation of eight organic compounds (Orgs) together with sulfuric acid (SA) respectively in the initial steps of NPF was investigated by the quantum-chemical calculation and Atmospheric Cluster Dynamics Code (ACDC). Thermodynamic and structural analysis prove that most of (Org)x(SA)y (0 ≤ x ≤ 2; 0 ≤ y ≤ 2) clusters possess stable H-bonds, but other interactions, such as steric hindrance, should not be ignored when investigating their stabilities and reaction properties. Furthermore, the cluster formation rates of eight Org-SA systems are calculated and found to be different at three levels: (1) systems involved 3-carboxyheptanoic acid (CHA) and phthalic acid (PTA) present high formation rates exceeding 10−3 cm3 s−1, which indicate their high nucleation abilities; (2) systems containing cis-3-caric acid (CRA), limonic acid (LMA) and 3-methyl-1,2,3-butanetricarboxylic acid (MBTCA) have medium formation rate values from 10−6 to 10−4 cm3 s−1; and (3) systems including cis-pinic acid (PNA), 2-methyltetrols (MT) and 2-methylglyceric acid (MGA) present low formation rates less than 10−8 cm3 s−1. Our comparison results of theoretical researches about eight Orgs and SA indicate that OMs are expected to make important contributions to NPF under real atmospheric conditions. Especially, CHA and PTA, the crucial oxidation product of monoterpene and aromatic respectively, represent considerably strong potential abilities to form the critical clusters unexpectedly, and more attention should be paid to their effects on NPF in the real environment. © 2021 Elsevier Ltd
关键词	Evaporation rate Formation rate Growth pathway New particle formation Oxygenated organic molecules
语种	英语
scopus关键词	Atmospheric chemistry; Molecules; Quantum chemistry; Ambients; Comparison result; Evaporation rate; Formation rates; Growth pathway; New particle formation; Organic molecules; Oxygenated organic molecule; Oxygenated organics; Phthalic acid; Monoterpenes; 2 methyl glyceric acid; 2 methyltetrol; 3 carboxyheptanoic acid; 3 carene; 3 caric acid; 3 methyl 1,2,3 butanetricarboxylic acid; aromatic compound; isoprene; limonene; limonic acid; monoterpene; organic compound; oxygenated organic molecule; phthalic acid; pinene; pinic acid; sulfuric acid; unclassified drug; volatile organic compound; comparative study; detection method; monoterpene; organic compound; oxidation; sulfuric acid; Article; atmospheric particulate matter; calculation; chemical interaction; chemical structure; controlled study; evaporation; molecular stability; oxidation; reaction analysis; stereospecificity; structure analysis; synthesis; temperature sensitivity; theoretical study; 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/248148
作者单位	MOE & Guangdong Province Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, South China Normal University, Guangzhou, 510631, China; National-Regional Joint Engineering Research, Center for Soil Pollution Control and Remediation in South China, Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and Management, Institute of Eco-environmental and Soil Sciences, Guangdong Academy of Sciences, Guangzhou, 510650, China
推荐引用方式 GB/T 7714	Tan S.,Chen X.,Yin S.. Comparison results of eight oxygenated organic molecules: Unexpected contribution to new particle formation in the atmosphere[J],2022,268.
APA	Tan S.,Chen X.,&Yin S..(2022).Comparison results of eight oxygenated organic molecules: Unexpected contribution to new particle formation in the atmosphere.ATMOSPHERIC ENVIRONMENT,268.
MLA	Tan S.,et al."Comparison results of eight oxygenated organic molecules: Unexpected contribution to new particle formation in the atmosphere".ATMOSPHERIC ENVIRONMENT 268(2022).