Articles | Volume 25, issue 19
https://doi.org/10.5194/acp-25-12615-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-25-12615-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
10 Oct 2025
Research article |
| 10 Oct 2025
| 10 Oct 2025
Acid-catalyzed hydrolysis kinetics of organic hydroperoxides: computational strategy and structure–activity relationship
Qiaojing Zhao
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Fangfang Ma
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
College of Resources and Environmental Engineering, Guizhou University, Guiyang 550025, China
Hui Zhao
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Qian Xu
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Rujing Yin
CORRESPONDING AUTHOR
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Hong-Bin Xie
CORRESPONDING AUTHOR
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Xin Wang
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Key Laboratory for Semi-Arid Climate Change of the Ministry of Education, College of Atmospheric Sciences, Lanzhou University, Lanzhou 730000, China
Jingwen Chen
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
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Short summary
The scarcity of kinetic data for key aerosol aqueous-phase reactions contributes to large uncertainties in atmospheric models. We establish a computational strategy to rapidly predict acid-catalyzed hydrolysis kinetics of organic hydroperoxides, an aerosol constituent with high abundance. The kinetic parameters can be integrated into atmospheric models to improve simulations of the global hydrogen peroxide budget and secondary organic aerosol production.
The scarcity of kinetic data for key aerosol aqueous-phase reactions contributes to large...
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