Articles | Volume 26, issue 16
https://doi.org/10.5194/acp-26-11627-2026
© Author(s) 2026. 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-26-11627-2026
© Author(s) 2026. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
18 Aug 2026
Research article |
| 18 Aug 2026
| 18 Aug 2026
Altitude-dependent role of nitric acid in iodic acid-iodous acid nucleation: from marine boundary layer catalyst to upper troposphere core component
Jiaze Zhang
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Haotian Zu
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Jing Li
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Fengyang Bai
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Institute of Catalysis for Energy and Environment, College of Chemistry and Chemical Engineering, Shenyang Normal University, Shenyang, 110034, China
Jie Yang
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
Xueshun Chen
State Key Laboratory of Atmospheric Environment and Extreme Meteorology, Institute of Atmospheric Physics, Chinese Academy of Sciences, Beijing, 100029, China
Beijing Key Laboratory of Intelligent Molecular Materials and High-throughput Manufacturing, Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China
State Key Laboratory of Environment Characteristics and Effects for Near-space, Beijing Institute of Technology, Beijing, 100081, China
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Atmos. Chem. Phys., 26, 12261–12273, https://doi.org/10.5194/acp-26-12261-2026, https://doi.org/10.5194/acp-26-12261-2026, 2026
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Carcinogenic nitrosamines are pervasive in air pollution, yet their origins remain elusive. Using Born–Oppenheimer molecular dynamics, we demonstrate that nitrosamines form rapidly at the air–water interface via the reaction of amines with dinitrogen tetroxide. This mechanism also yields nitrous acid, thereby exacerbating pollution. By identifying this critical missing source of airborne carcinogens, our work underscores the necessity of integrating interfacial chemistry into atmospheric models.
Nuohang Liu, Baozhu Ge, Danhui Xu, Nan Yang, Xueshun Chen, Qixin Tan, and Zifa Wang
EGUsphere, https://doi.org/10.5194/egusphere-2026-4057, https://doi.org/10.5194/egusphere-2026-4057, 2026
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
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A physically-based below-cloud wet scavenging parameterization was developed and incorporated in the Nested Air Quality Prediction Model System. The scheme substantially improves simulations of nitrogen wet deposition across East Asia, particularly in polluted regions of China, by better capturing below-cloud scavenging coefficients and separating in-cloud and below-cloud processes, supporting more reliable assessments of pollutant transport and deposition.
Lianfang Wei, Xueshun Chen, Wenyi Yang, Zhe Wang, Jie Li, Di Liu, Huiyun Du, Xiaole Pan, Yafang Cheng, Pingqing Fu, and Zifa Wang
Atmos. Chem. Phys., 26, 11667–11682, https://doi.org/10.5194/acp-26-11667-2026, https://doi.org/10.5194/acp-26-11667-2026, 2026
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Current models cannot track sulfur isotope changes during atmospheric transformations. We developed a new model that simulates these processes. It reproduces the isotope fractionation patterns, capturing both spatial and seasonal variations. This validation shows sulfate isotope signatures often resemble those of fuels despite chemical processing. Our results suggest combustion alters sulfur isotope ratios, counterbalancing chemical effects.
Ling Liu, Zizhou Cai, An Ning, Biwu Chu, Haotian Zu, Jing Li, Jiayi Tang, and Xiuhui Zhang
EGUsphere, https://doi.org/10.5194/egusphere-2026-2877, https://doi.org/10.5194/egusphere-2026-2877, 2026
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Sulfuric acid (SA)–ammonia (NH3) nucleation cannot fully explain the observed new particle formation in cold regions. Using quantum chemical calculations and atmospheric cluster dynamics simulations, we find trifluoroacetic acid (TFA), a model perfluorocarboxylic acid (PFCA), markedly enhances SA–NH3 nucleation under cold conditions. This work reveals a PFCA-assisted nucleation mechanism and provides a molecular-level foundation for future atmospheric observations and aerosol modeling.
Yang Liu, An Ning, Xiaohua Yang, Yuchen Zhang, Ling Liu, and Xiuhui Zhang
Atmos. Chem. Phys., 26, 9357–9371, https://doi.org/10.5194/acp-26-9357-2026, https://doi.org/10.5194/acp-26-9357-2026, 2026
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Current atmospheric models fail to explain observed sulfate concentrations in polluted and cold regions. Using Born–Oppenheimer molecular dynamics (BOMD) simulations, we show that hydroxymethanesulfonate and its isomer hydroxymethyl sulfite form mainly through reactions at air–water and air–ice surfaces rather than in bulk water. Strong acidity in polluted aerosols shifts formation toward hydroxymethyl sulfite. These findings help explain long-standing gaps between modeled and observed atmospheric sulfate.
Kai Cao, Qizhong Wu, Xiao Tang, Jinxi Li, Xueshun Chen, Huansheng Chen, Wending Wang, Huangjian Wu, Lei Kong, Jie Li, Jiang Zhu, and Zifa Wang
EGUsphere, https://doi.org/10.5194/egusphere-2026-3368, https://doi.org/10.5194/egusphere-2026-3368, 2026
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This study achieves significant acceleration by developing an optimized advection module for Emission and atmospheric Processes Integrated and Coupled Community Model on Graphics Processing Unit. Through implementing thread-block indexing, minimizing Central Processing Unit and Graphics Processing Unit communication, and an parallel framework, we demonstrate speedups: 556.5× faster offline performance for the Heterogeneous Interface advection solver and 20.5× acceleration in coupled simulations.
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Geosci. Model Dev., 19, 4999–5017, https://doi.org/10.5194/gmd-19-4999-2026, https://doi.org/10.5194/gmd-19-4999-2026, 2026
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Solar power generation depends on weather conditions and photovoltaic modules, making accurate forecasts crucial for reliable grid operation. We combined weather prediction and artificial intelligence to improve the solar power prediction at different time scales for a plant. By improving sunlight predictions and incorporating physical constraints into the model, our approach reduced errors significantly. This can help integrate clean energy into power grids safely and efficiently.
Jing Li, An Ning, Ling Liu, Xiucong Deng, and Xiuhui Zhang
Atmos. Chem. Phys., 26, 4423–4437, https://doi.org/10.5194/acp-26-4423-2026, https://doi.org/10.5194/acp-26-4423-2026, 2026
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Marine new particle formation involves precursors such as methanesulfonic acid (MSA), iodic acid (IA), and dimethylamine (DMA), yet their nucleation mechanism remains incompletely understood. This study employs theoretical calculations to examine the IA–MSA–DMA system. We propose a nucleation mechanism that underscores the importance of synergistic interactions between sulfur-, iodine-, and nitrogen-containing vapors in driving marine new particle formation.
Xiucong Deng, An Ning, Ling Liu, Fengyang Bai, Jie Yang, Jing Li, Jiarong Liu, and Xiuhui Zhang
Atmos. Chem. Phys., 26, 477–488, https://doi.org/10.5194/acp-26-477-2026, https://doi.org/10.5194/acp-26-477-2026, 2026
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I2O5 is known as a significant contributor to marine aerosol, yet the chemical mechanism remains unclear. The atmospheric complexity arises from intricate coupling effects between I2O5 and diverse chemical species. We performed Born-Oppenheimer molecular dynamics to elucidate the I2O5 hydrolysis mechanisms mediated by prevalent chemicals at the air-water interface. The proposed heterogeneous reactions provides molecular-level insight into the role of I2O5 in the atmospheric iodine chemistry.
Jiaqi Jin, Runlong Cai, Yiliang Liu, Gan Yang, Yueyang Li, Chuang Li, Lei Yao, Jingkun Jiang, Xiuhui Zhang, and Lin Wang
Atmos. Chem. Phys., 25, 17125–17138, https://doi.org/10.5194/acp-25-17125-2025, https://doi.org/10.5194/acp-25-17125-2025, 2025
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Based on observed atmospheric new particle formation events at multiple sites in eastern China, we find that sulfuric acid and dimethylamine can explain the observed atmospheric nucleation and the differences in the nucleation intensity among campaigns can be largely attributed to temperature and precursor concentrations. Our results also show that oxygenated organic molecules can make a great contribution to the initial growth of freshly nucleated particles in the real atmosphere.
Jing Li, An Ning, Ling Liu, Fengyang Bai, Qishen Huang, Pai Liu, Xiucong Deng, Yunhong Zhang, and Xiuhui Zhang
Atmos. Chem. Phys., 25, 14237–14249, https://doi.org/10.5194/acp-25-14237-2025, https://doi.org/10.5194/acp-25-14237-2025, 2025
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Iodic acid (IA) particles are frequently observed in the upper troposphere and lower stratosphere (UTLS), yet their formation mechanism remains unclear. Nitric acid (NA) and ammonia (NH3) are key nucleation precursors in the UTLS. This study investigates the IA–NA–NH3 system using a theoretical approach. Our proposed nucleation mechanism highlights the crucial role of NA in IA nucleation, providing molecular-level evidence for the missing sources of IA particles in the UTLS.
Kai Cao, Qizhong Wu, Xiao Tang, Jinxi Li, Xueshun Chen, Huansheng Chen, Wending Wang, Huangjian Wu, Lei Kong, Jie Li, Jiang Zhu, and Zifa Wang
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Preprint archived
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This study achieves significant acceleration by developing an optimized advection module for Emission and atmospheric Processes Integrated and Coupled Community Model on GPU-like accelerators. Through implementing thread-block coordinated indexing, minimizing CPU-GPU communication, and an hybrid parallelization framework, we demonstrate prominent speedups: 556.5× faster offline performance for the Heterogeneous Interface PPM solver and 20.5× acceleration in coupled simulations.
Huiyun Du, Jie Li, Xueshun Chen, Gabriele Curci, Fangqun Yu, Yele Sun, Xu Dao, Song Guo, Zhe Wang, Wenyi Yang, Lianfang Wei, and Zifa Wang
Atmos. Chem. Phys., 25, 5665–5681, https://doi.org/10.5194/acp-25-5665-2025, https://doi.org/10.5194/acp-25-5665-2025, 2025
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Inadequate consideration of mixing states and coatings on black carbon (BC) hinders aerosol radiation forcing quantification. Core–shell mixing aligns well with observations, but partial internal mixing is a more realistic representation. We used a microphysics module to determine the fraction of embedded BC and coating aerosols, constraining the mixing state. This reduced absorption enhancement by 30 %–43 % in northern China, offering insights into BC's radiative effects.
Zichen Wu, Xueshun Chen, Zifa Wang, Huansheng Chen, Zhe Wang, Qing Mu, Lin Wu, Wending Wang, Xiao Tang, Jie Li, Ying Li, Qizhong Wu, Yang Wang, Zhiyin Zou, and Zijian Jiang
Geosci. Model Dev., 17, 8885–8907, https://doi.org/10.5194/gmd-17-8885-2024, https://doi.org/10.5194/gmd-17-8885-2024, 2024
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We developed a model to simulate polycyclic aromatic hydrocarbons (PAHs) from global to regional scales. The model can reproduce PAH distribution well. The concentration of BaP (indicator species for PAHs) could exceed the target values of 1 ng m-3 over some areas (e.g., in central Europe, India, and eastern China). The change in BaP is lower than that in PM2.5 from 2013 to 2018. China still faces significant potential health risks posed by BaP although the Action Plan has been implemented.
Jiewen Shen, Bin Zhao, Shuxiao Wang, An Ning, Yuyang Li, Runlong Cai, Da Gao, Biwu Chu, Yang Gao, Manish Shrivastava, Jingkun Jiang, Xiuhui Zhang, and Hong He
Atmos. Chem. Phys., 24, 10261–10278, https://doi.org/10.5194/acp-24-10261-2024, https://doi.org/10.5194/acp-24-10261-2024, 2024
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We extensively compare various cluster-dynamics-based parameterizations for sulfuric acid–dimethylamine nucleation and identify a newly developed parameterization derived from Atmospheric Cluster Dynamic Code (ACDC) simulations as being the most reliable one. This study offers a valuable reference for developing parameterizations of other nucleation systems and is meaningful for the accurate quantification of the environmental and climate impacts of new particle formation.
Haotian Zu, Biwu Chu, Yiqun Lu, Ling Liu, and Xiuhui Zhang
Atmos. Chem. Phys., 24, 5823–5835, https://doi.org/10.5194/acp-24-5823-2024, https://doi.org/10.5194/acp-24-5823-2024, 2024
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The nucleation of iodic acid (HIO3) and iodous acid (HIO2) was proven to be critical in marine areas. However, HIO3–HIO2 nucleation cannot effectively derive the rapid nucleation in some polluted coasts. We find a significant enhancement of dimethylamine (DMA) on the HIO3–HIO2 nucleation in marine and polar regions with abundant DMA sources, which may establish reasonable connections between the HIO3–HIO2 nucleation and the rapid formation of new particles in polluted marine and polar regions.
Jing Li, Nan Wu, Biwu Chu, An Ning, and Xiuhui Zhang
Atmos. Chem. Phys., 24, 3989–4000, https://doi.org/10.5194/acp-24-3989-2024, https://doi.org/10.5194/acp-24-3989-2024, 2024
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Iodic acid (HIO3) nucleates with iodous acid (HIO2) efficiently in marine areas; however, whether methanesulfonic acid (MSA) can synergistically participate in the HIO3–HIO2-based nucleation is unclear. We provide molecular-level evidence that MSA can efficiently promote the formation of HIO3–HIO2-based clusters using a theoretical approach. The proposed MSA-enhanced iodine nucleation mechanism may help us to deeply understand marine new particle formation events with bursts of iodine particles.
Junhua Wang, Baozhu Ge, Xueshun Chen, Jie Li, Keding Lu, Yayuan Dong, Lei Kong, Zifa Wang, and Yuanhang Zhang
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-22, https://doi.org/10.5194/gmd-2023-22, 2023
Revised manuscript not accepted
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We developed a quantitative decoupling analysis (QDA) method to quantify the contributions of emissions, meteorology, chemical reactions, and their nonlinear interactions on PM2.5. We found the effects of adverse meteorological conditions and the importance of nonlinear interactions. This method can provide valuable information for understanding of key factors to heavy pollution, but also help the modelers to find out the sources of uncertainties in numerical models.
Yangyang Liu, Yue Deng, Jiarong Liu, Xiaozhong Fang, Tao Wang, Kejian Li, Kedong Gong, Aziz U. Bacha, Iqra Nabi, Qiuyue Ge, Xiuhui Zhang, Christian George, and Liwu Zhang
Atmos. Chem. Phys., 22, 9175–9197, https://doi.org/10.5194/acp-22-9175-2022, https://doi.org/10.5194/acp-22-9175-2022, 2022
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Both CO2 and carbonate salt work as the precursor of carbonate radicals, which largely promotes sulfate formation during the daytime. This study provides the first indication that the carbonate radical not only plays a role as an intermediate in tropospheric anion chemistry but also as a strong oxidant for the surface processing of trace gas in the atmosphere. CO2, carbponate radicals, and sulfate receive attention from those looking at the environment, atmosphere, aerosol, and photochemistry.
An Ning, Ling Liu, Lin Ji, and Xiuhui Zhang
Atmos. Chem. Phys., 22, 6103–6114, https://doi.org/10.5194/acp-22-6103-2022, https://doi.org/10.5194/acp-22-6103-2022, 2022
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Iodic acid (IA) and methanesulfonic acid (MSA) were previously proved to be significant nucleation precursors in marine areas. However, the nucleation process involved in IA and MSA remains unclear. We show the enhancement of MSA on IA cluster formation and reveal the IAM-SA nucleating mechanism using a theoretical approach. This study helps to understand the clustering process in which marine sulfur- and iodine-containing species are jointly involved and its impact on new particle formation.
Haibo Wang, Ting Yang, Zifa Wang, Jianjun Li, Wenxuan Chai, Guigang Tang, Lei Kong, and Xueshun Chen
Geosci. Model Dev., 15, 3555–3585, https://doi.org/10.5194/gmd-15-3555-2022, https://doi.org/10.5194/gmd-15-3555-2022, 2022
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In this paper, we develop an online data coupled assimilation system (NAQPMS-PDAF) with the Eulerian atmospheric chemistry-transport model. NAQPMS-PDAF allows efficient use of large computational resources. The application and performance of the system are investigated by assimilating 1 month of vertical aerosol observations. The results show that NAQPMS-PDAF can significantly improve the performance of aerosol vertical structure simulation and reduce the uncertainty to a large extent.
Narcisse Tsona Tchinda, Lin Du, Ling Liu, and Xiuhui Zhang
Atmos. Chem. Phys., 22, 1951–1963, https://doi.org/10.5194/acp-22-1951-2022, https://doi.org/10.5194/acp-22-1951-2022, 2022
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This study explores the effect of pyruvic acid (PA) both in the SO3 hydrolysis and in sulfuric-acid-based aerosol formation. Results show that in dry and polluted areas, PA-catalyzed SO3 hydrolysis is about 2 orders of magnitude more efficient at forming sulfuric acid than the water-catalyzed reaction. Moreover, PA can effectively enhance the ternary SA-PA-NH3 particle formation rate by up to 4.7×102 relative to the binary SA-NH3 particle formation rate at cold temperatures.
Qian Ye, Jie Li, Xueshun Chen, Huansheng Chen, Wenyi Yang, Huiyun Du, Xiaole Pan, Xiao Tang, Wei Wang, Lili Zhu, Jianjun Li, Zhe Wang, and Zifa Wang
Geosci. Model Dev., 14, 7573–7604, https://doi.org/10.5194/gmd-14-7573-2021, https://doi.org/10.5194/gmd-14-7573-2021, 2021
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We developed a global tropospheric atmospheric chemistry source–receptor model. This model can quantify the contributions of multiple air pollutants from various source regions in one simulation without introducing the nonlinear error of atmospheric chemistry. The S-R relationships of PM2.5 and O3 from a global high-resolution (0.5° × 0.5°) simulation were given and compared with previous studies. This model will be useful for creating a link between the scientific community and policymakers.
Junhua Wang, Baozhu Ge, Xueshun Chen, Jie Li, Keding Lu, Yayuan Dong, Lei Kong, Zifa Wang, and Yuanhang Zhang
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2021-259, https://doi.org/10.5194/gmd-2021-259, 2021
Revised manuscript not accepted
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This paper developed a novel quantitative decoupling analysis (QDA) method to quantify the contributions of emission, meteorology, chemical reaction, and their nonlinear interactions on PM2.5 and applied it to a pollution episode in Beijing. This method can provides the researchers and policy makers with valuable information for understanding of key factors to heavy pollution, but also help the modelers to find out the sources of uncertainties among numerical models.
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Short summary
Sulfuric acid (SA)-dominated nucleation cannot explain observed tropospheric particulate matter and cloud condensation nuclei. Via quantum chemical calculations and atmospheric cluster dynamics simulations, we find the role of nitric acid shifts from a marine boundary layer catalyst to an upper troposphere cluster core in HIO3–HIO2 nucleation, with particle formation rates surpassing established SA pathways, explaining unaccounted-for new particle formation (NPF) amid falling sulfur and rising marine iodine emissions.
Sulfuric acid (SA)-dominated nucleation cannot explain observed tropospheric particulate matter...
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