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

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Cited articles

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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. 
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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.
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