Preprints
https://doi.org/10.5194/egusphere-2026-4704
© 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/egusphere-2026-4704
© Author(s) 2026. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
24 Aug 2026
| 24 Aug 2026
Status: this preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
Amine Ozonation Products Promote Sulfate Formation and Accelerate New Particle Growth
Abstract. New particle formation (NPF) significantly influences aerosol burden and cloud condensation nuclei in the atmosphere, but whether amine ozonation products retain nucleation activity remains unclear. This study combines quantum chemical calculations and cluster dynamics simulations to investigate how OH‑amine and CHO‑amine promote sulfate formation and subsequent cluster growth. Both type amines are found to dominantly reduce SO₂ hydrolysis barrier in the presence of water clusters, and rate-limiting step is changes to ozonation step. Further analysis of growth pathways reveals NH₂OH and CH₂NOH exhibit flexible multi‑core routes that accelerate progression toward critical sizes, whereas CH₃NHOH and CHO‑amines are largely confined to single‑ or double‑core pathways. Simulations of cluster formation rates show several ozonation products achieve rates comparable to their parent amines, indicating amine‑driven NPF can persist after ozonation rather than terminating with the consumption of the parent species. Humidity strongly activates all systems, while temperature effects diverge sharply. OH‑amine formation rates drop by 3 – 14 orders of magnitude from 280 to 320 K, whereas CHO‑amines decrease by only about one order over the same range. Together, these results demonstrate that OH‑ and CHO‑amines effectively accelerate sulfate‑based NPF through favorable kinetics in humid environments.
How to cite. Zhang, W., Lao, J., Zhou, Y., Li, R., Zhu, S., Li, G., Ji, Y., and An, T.: Amine Ozonation Products Promote Sulfate Formation and Accelerate New Particle Growth, EGUsphere [preprint], https://doi.org/10.5194/egusphere-2026-4704, 2026.
Publisher's note: Copernicus Publications remains neutral with regard to jurisdictional claims made in the text, published maps, institutional affiliations, or any other geographical representation in this paper. While Copernicus Publications makes every effort to include appropriate place names, the final responsibility lies with the authors. Views expressed in the text are those of the authors and do not necessarily reflect the views of the publisher.
Download & links
- Preprint
(1106 KB) - Metadata XML
-
Supplement
(3151 KB) - BibTeX
- EndNote
Status: open (until 05 Oct 2026)
Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor
| : Report abuse
-
RC1: 'Comment on egusphere-2026-4704', Anonymous Referee #2, 03 Sep 2026
reply
The comment was uploaded in the form of a supplement: https://egusphere.copernicus.org/preprints/2026/egusphere-2026-4704/egusphere-2026-4704-RC1-supplement.pdfReplyCitation: https://doi.org/
10.5194/egusphere-2026-4704-RC1 -
RC2: 'Comment on egusphere-2026-4704', Anonymous Referee #1, 14 Sep 2026
reply
This manuscript presents a computational investigation of how amine ozonation products may promote SO2 hydrolysis and subsequent sulfate-containing cluster growth. The topic is relevant to atmospheric chemistry and new particle formation, and the combination of quantum chemical calculations with ACDC simulations is potentially useful. Overall, the manuscript is interesting and the main conclusions appear to be broadly supported by the calculations, although several methodological details and definitions should be clarified to improve the transparency, reproducibility, and interpretation of the results. I therefore recommend minor revision before publication. Specific comments
- The manuscript should more clearly distinguish the different energetic and thermodynamic quantities used in the calculations. In Section 2.1, the reaction barriers and reaction energies are defined from single-point electronic energies, whereas Section 2.2 subsequently uses these quantities to derive equilibrium and rate constants. Please clarify whether zero-point energy and entropy corrections are included in the quantities used for Keq, reaction rates, and cluster evaporation rates. If electronic energies and Gibbs free energies are used for different purposes, this distinction should be stated explicitly.
- Please define the Core units explicitly at their first occurrence and reconcile their compositions with the cluster notation used in Section 2.4. Consistent notation should be used throughout the text, Table 1, and Fig. 4.
- The nomenclature and units of the kinetic quantities should also be checked carefully. For example, Tables S1–S3 refer to “unimolecular rate constants” while reporting units of cm3 molecule-1 s-1.
- Section 2.3 states that 500 initial configurations were generated for each cluster composition and that the lowest-energy structure was selected for further optimization. For reproducibility, please provide the Cartesian coordinates and corresponding energies of the optimized structures used in the subsequent cluster analyses, preferably in the Supplementary Information. Please also clarify whether the electronic and/or Gibbs energies used as inputs to the growth-pathway and ACDC calculations.
- Please provide a clearer description of the ACDC boundary conditions, including the concentrations of all fixed species.
- Please describe how the collision and evaporation coefficients are calculated in the ACDC simulations, or provide appropriate references for these calculations.
Technical comments
- Abstract: “Both type amines are found to dominantly reduce SO2 hydrolysis barrier …” should be corrected to “Both types of amines are found to substantially reduce the SO2 hydrolysis barrier …”.
- Abstract: “… and rate-limiting step is changes to ozonation step” should be corrected to “… and the rate-limiting step shifts to the ozonation step”.
- Introduction: “… initiating the followed ozonation step” should be corrected to “… initiating the subsequent ozonation step”.
Citation: https://doi.org/10.5194/egusphere-2026-4704-RC2
Viewed
Total article views: 187 (including HTML, PDF, and XML)
Cumulative views and downloads
(calculated since 24 Aug 2026)
| HTML | XML | Total | Supplement | BibTeX | EndNote | |
|---|---|---|---|---|---|---|
| 128 | 34 | 25 | 187 | 40 | 29 | 28 |
- HTML: 128
- PDF: 34
- XML: 25
- Total: 187
- Supplement: 40
- BibTeX: 29
- EndNote: 28
Viewed (geographical distribution)
Total article views: 176 (including HTML, PDF, and XML)
Thereof 176 with geography defined
and 0 with unknown origin.
| Country | # | Views | % |
|---|
| Total: | 0 |
| HTML: | 0 |
| PDF: | 0 |
| XML: | 0 |
- 1
1
Latest update: 14 Sep 2026
Weina Zhang
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Jiale Lao
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Yao Zhou
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Ruijing Li
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Shangyu Zhu
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Guiying Li
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Yuemeng Ji
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Taicheng An
CORRESPONDING AUTHOR
Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou, 510006, China
Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, 510006, China
Short summary
This study reveals that amine ozonation products sustain sulfate formation and new particle growth. OH-amines are more efficient than CHO-amines, though both pathways can compete with •OH oxidation. Several products achieve cluster formation rates comparable to their parent amines, indicating that ozonation does not terminate amine-driven nucleation. The distinct temperature and humidity responses among derivatives suggest that aerosol models should adopt species-specific parameterization.
This study reveals that amine ozonation products sustain sulfate formation and new particle...