Articles | Volume 19, issue 14
https://doi.org/10.5194/acp-19-9209-2019
https://doi.org/10.5194/acp-19-9209-2019
Research article
 | 
19 Jul 2019
Research article |  | 19 Jul 2019

Development of a protocol for the auto-generation of explicit aqueous-phase oxidation schemes of organic compounds

Peter Bräuer, Camille Mouchel-Vallon, Andreas Tilgner, Anke Mutzel, Olaf Böge, Maria Rodigast, Laurent Poulain, Dominik van Pinxteren, Ralf Wolke, Bernard Aumont, and Hartmut Herrmann

Related authors

TrackMatcher – a tool for finding intercepts in tracks of geographical positions
Peter Bräuer and Matthias Tesche
Geosci. Model Dev., 15, 7557–7572, https://doi.org/10.5194/gmd-15-7557-2022,https://doi.org/10.5194/gmd-15-7557-2022, 2022
Short summary

Related subject area

Subject: Aerosols | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
Population exposure to outdoor NO2, black carbon, and ultrafine and fine particles over Paris with multi-scale modelling down to the street scale
Soo-Jin Park, Lya Lugon, Oscar Jacquot, Youngseob Kim, Alexia Baudic, Barbara D'Anna, Ludovico Di Antonio, Claudia Di Biagio, Fabrice Dugay, Olivier Favez, Véronique Ghersi, Aline Gratien, Julien Kammer, Jean-Eudes Petit, Olivier Sanchez, Myrto Valari, Jérémy Vigneron, and Karine Sartelet
Atmos. Chem. Phys., 25, 3363–3387, https://doi.org/10.5194/acp-25-3363-2025,https://doi.org/10.5194/acp-25-3363-2025, 2025
Short summary
Predicted impacts of heterogeneous chemical pathways on particulate sulfur over Fairbanks (Alaska), the Northern Hemisphere, and the Contiguous United States
Sara L. Farrell, Havala O. T. Pye, Robert Gilliam, George Pouliot, Deanna Huff, Golam Sarwar, William Vizuete, Nicole Briggs, Fengkui Duan, Tao Ma, Shuping Zhang, and Kathleen Fahey
Atmos. Chem. Phys., 25, 3287–3312, https://doi.org/10.5194/acp-25-3287-2025,https://doi.org/10.5194/acp-25-3287-2025, 2025
Short summary
Critical load exceedances for North America and Europe using an ensemble of models and an investigation of causes of environmental impact estimate variability: an AQMEII4 study
Paul A. Makar, Philip Cheung, Christian Hogrefe, Ayodeji Akingunola, Ummugulsum Alyuz, Jesse O. Bash, Michael D. Bell, Roberto Bellasio, Roberto Bianconi, Tim Butler, Hazel Cathcart, Olivia E. Clifton, Alma Hodzic, Ioannis Kioutsioukis, Richard Kranenburg, Aurelia Lupascu, Jason A. Lynch, Kester Momoh, Juan L. Perez-Camanyo, Jonathan Pleim, Young-Hee Ryu, Roberto San Jose, Donna Schwede, Thomas Scheuschner, Mark W. Shephard, Ranjeet S. Sokhi, and Stefano Galmarini
Atmos. Chem. Phys., 25, 3049–3107, https://doi.org/10.5194/acp-25-3049-2025,https://doi.org/10.5194/acp-25-3049-2025, 2025
Short summary
Impacts of meteorology and emission reductions on haze pollution during the lockdown in the North China Plain
Lang Liu, Xin Long, Yi Li, Zengliang Zang, Fengwen Wang, Yan Han, Zhier Bao, Yang Chen, Tian Feng, and Jinxin Yang
Atmos. Chem. Phys., 25, 1569–1585, https://doi.org/10.5194/acp-25-1569-2025,https://doi.org/10.5194/acp-25-1569-2025, 2025
Short summary
Impact of mineral dust on the global nitrate aerosol direct and indirect radiative effect
Alexandros Milousis, Klaus Klingmüller, Alexandra P. Tsimpidi, Jasper F. Kok, Maria Kanakidou, Athanasios Nenes, and Vlassis A. Karydis
Atmos. Chem. Phys., 25, 1333–1351, https://doi.org/10.5194/acp-25-1333-2025,https://doi.org/10.5194/acp-25-1333-2025, 2025
Short summary

Cited articles

Alfassi, Z. B., Padmaja, S., Neta, P., and Huie, R. E.: Rate constants for reactions of nitrate (NO3) radicals with organic compounds in water and acetonitrile, J. Phys. Chem., 97, 3780–3782, https://doi.org/10.1021/j100117a025, 1993. 
Ammann, M., Cox, R. A., Crowley, J. N., Jenkin, M. E., Mellouki, A., Rossi, M. J., Troe, J., and Wallington, T. J.: Evaluated kinetic and photochemical data for atmospheric chemistry: Volume VI – heterogeneous reactions with liquid substrates, Atmos. Chem. Phys., 13, 8045–8228, https://doi.org/10.5194/acp-13-8045-2013, 2013. 
Arakaki, T., Saito, K., Okada, K., Nakajima, H., and Hitomi, Y.: Contribution of fulvic acid to the photochemical formation of Fe(II) in acidic Suwannee River fulvic acid solutions, Chemosphere, 78, 1023–1027, https://doi.org/10.1016/j.chemosphere.2009.11.035, 2010. 
Arakaki, T., Anastasio, C., Kuroki, Y., Nakajima, H., Okada, K., Kotani, Y., Handa, D., Azechi, S., Kimura, T., Tsuhako, A., and Miyagi, Y.: A general scavenging rate constant for reaction of hydroxyl radical with organic carbon in atmospheric waters, Environ. Sci. Technol., 47, 8196–8203, https://doi.org/10.1021/es401927b, 2013. 
Asmus, K. D., Möckel, H., and Henglein, A.: Pulse radiolytic study of site of OH radical attack on aliphatic alcohols in aqueous solution, J. Phys. Chem., 77, 1218–1221, https://doi.org/10.1021/j100629a007, 1973. 
Download
Short summary
The article presents a new protocol for computer-assisted automated aqueous-phase chemistry mechanism generation, which has been validated against chamber experiments. Together with a large kinetics database and improved prediction methods for kinetic data, the novel protocol provides an unmatched tool for detailed studies of tropospheric aqueous-phase chemistry in complex model studies and for the design and analysis of chamber experiments.
Share
Altmetrics
Final-revised paper
Preprint