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

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

doi:https://doi.org/10.5194/acp-19-9209-2019

Articles | Volume 19, issue 14

https://doi.org/10.5194/acp-19-9209-2019

© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Simulation chambers as tools in atmospheric research (AMT/ACP/GMD...

https://doi.org/10.5194/acp-19-9209-2019

© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 19, issue 14

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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Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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RC1: 'Interactive comment on »Development of a protocol for the auto-generation of explicit aqueous-phase oxidation scheme of organic compounds”', Anonymous Referee #1, 07 Feb 2019
- AC1: 'Author response to reviewer 1', Hartmut Herrmann, 17 May 2019
RC2: 'Referee Comment on "Development of a protocol for the auto-generation of explicit aqueous-phase oxidation schemes of organic compounds"', Andrea Chlebikova, 23 Mar 2019
- AC2: 'Author response to reviewer 2', Hartmut Herrmann, 17 May 2019
AC3: 'Tracked changes in the manuscript', Hartmut Herrmann, 17 May 2019

Peer-review completion

AR: Author's response | RR: Referee report | ED: Editor decision

AR by Hartmut Herrmann on behalf of the Authors (17 May 2019) Author's response Manuscript

ED: Publish as is (27 May 2019) by Andreas Hofzumahaus

AR by Hartmut Herrmann on behalf of the Authors (06 Jun 2019) Manuscript

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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.