The formation of atmospheric aerosol particles from condensable gases is a dominant source of particulate matter in the boundary layer, but the mechanism is still ambiguous. During the clustering process, precursors with different reactivities can induce various chemical reactions in addition to the formation of hydrogen bonds. However, the clustering mechanism involving chemical reactions is rarely considered in most of the nucleation process models. Oxocarboxylic acids are common compositions of secondary organic aerosol, but the role of oxocarboxylic acids in secondary organic aerosol formation is still not fully understood. In this paper, glyoxylic acid, the simplest and the most abundant atmospheric oxocarboxylic acid, has been selected as a representative example of oxocarboxylic acids in order to study the clustering mechanism involving hydration reactions using density functional theory combined with the Atmospheric Clusters Dynamic Code. The hydration reaction of glyoxylic acid can occur either in the gas phase or during the clustering process. Under atmospheric conditions, the total conversion ratio of glyoxylic acid to its hydration reaction product (2,2-dihydroxyacetic acid) in both gas phase and clusters can be up to 85%, and the product can further participate in the clustering process. The differences in cluster structures and properties induced by the hydration reaction lead to significant differences in cluster formation rates and pathways at relatively low temperatures.
Skip Nav Destination
Article navigation
7 June 2018
Research Article|
June 05 2018
Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models
Ling Liu;
Ling Liu
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Oona Kupiainen-Määttä;
Oona Kupiainen-Määttä
2
Institute for Atmospheric and Earth System Research/Physics, University of Helsinki
, P.O. Box 64 (Gustaf Hällströmin katu 2a), FI-00014 Helsinki, Finland
Search for other works by this author on:
Haijie Zhang;
Haijie Zhang
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Hao Li;
Hao Li
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Jie Zhong;
Jie Zhong
3
Department of Chemistry, University of Nebraska-Lincoln
, Lincoln, Nebraska 68588, USA
Search for other works by this author on:
Theo Kurtén;
Theo Kurtén
4
Institute for Atmospheric and Earth System Research/Chemistry, University of Helsinki
, P.O. Box 64 (Gustaf Hällströmin katu 2a), FI-00014 Helsinki, Finland
Search for other works by this author on:
Hanna Vehkamäki
;
Hanna Vehkamäki
2
Institute for Atmospheric and Earth System Research/Physics, University of Helsinki
, P.O. Box 64 (Gustaf Hällströmin katu 2a), FI-00014 Helsinki, Finland
Search for other works by this author on:
Shaowen Zhang;
Shaowen Zhang
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Yunhong Zhang;
Yunhong Zhang
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Maofa Ge
;
Maofa Ge
5
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 100190, China
Search for other works by this author on:
Xiuhui Zhang
;
Xiuhui Zhang
a)
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
Zesheng Li
Zesheng Li
b)
1
Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology
, Beijing 100081, China
Search for other works by this author on:
a)
Electronic mail: zhangxiuhui@bit.edu.cn
b)
Electronic mail: zeshengli@bit.edu.cn
J. Chem. Phys. 148, 214303 (2018)
Article history
Received:
March 23 2018
Accepted:
May 14 2018
Citation
Ling Liu, Oona Kupiainen-Määttä, Haijie Zhang, Hao Li, Jie Zhong, Theo Kurtén, Hanna Vehkamäki, Shaowen Zhang, Yunhong Zhang, Maofa Ge, Xiuhui Zhang, Zesheng Li; Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models. J. Chem. Phys. 7 June 2018; 148 (21): 214303. https://doi.org/10.1063/1.5030665
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Dynamics and spectroscopy of vibrational overtone excited glyoxylic acid and 2,2-dihydroxyacetic acid in the gas-phase
J. Chem. Phys. (March 2010)
Unveiling the conformational diversity of succinic acid: Insights from IR spectroscopy and quantum chemical calculations
Low Temp. Phys. (September 2024)
Theoretical Studies on Mechanism and Rate Constant of Gas Phase Hydrolysis of Glyoxal Catalyzed by Sulfuric Acid
Chin. J. Chem. Phys. (June 2016)
Hydration of cyanin dyes
J. Chem. Phys. (March 2010)
Optimal flux patterns in cellular metabolic networks
Chaos (June 2007)