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.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-19-9209-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
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
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
now at: Wolfson Atmospheric Chemistry Laboratories and National Centre for Atmospheric Science, University of York, York, YO10 5DD, UK
Camille Mouchel-Vallon
Laboratoire Interuniversitaire des Systèmes Atmosphériques,
UMR CNRS/INSU 7583, Université Paris Est Créteil et Université
Paris Diderot, Institut Pierre Simon Laplace, 94010, Créteil, France
now at: National Center for Atmospheric Research, Boulder, Colorado, USA
Andreas Tilgner
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Anke Mutzel
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Olaf Böge
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Maria Rodigast
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
now at: Indulor Chemie GmbH & Co. KG Produktionsgesellschaft
Bitterfeld, 06749 Bitterfeld-Wolfen, Germany
Laurent Poulain
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Dominik van Pinxteren
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Ralf Wolke
Modelling of Atmospheric Processes Department (MAPD), Leibniz
Institute for Tropospheric Research (TROPOS), Permoserstr. 15, 04318
Leipzig, Germany
Bernard Aumont
Laboratoire Interuniversitaire des Systèmes Atmosphériques,
UMR CNRS/INSU 7583, Université Paris Est Créteil et Université
Paris Diderot, Institut Pierre Simon Laplace, 94010, Créteil, France
Atmospheric Chemistry Department (ACD), Leibniz Institute for
Tropospheric Research (TROPOS), Permoserstr. 15, 04318 Leipzig, Germany
Viewed
Total article views: 3,077 (including HTML, PDF, and XML)
Cumulative views and downloads
(calculated since 16 Jan 2019)
| HTML | XML | Total | Supplement | BibTeX | EndNote | |
|---|---|---|---|---|---|---|
| 2,060 | 975 | 42 | 3,077 | 496 | 44 | 62 |
- HTML: 2,060
- PDF: 975
- XML: 42
- Total: 3,077
- Supplement: 496
- BibTeX: 44
- EndNote: 62
Total article views: 2,270 (including HTML, PDF, and XML)
Cumulative views and downloads
(calculated since 19 Jul 2019)
| HTML | XML | Total | Supplement | BibTeX | EndNote | |
|---|---|---|---|---|---|---|
| 1,589 | 645 | 36 | 2,270 | 411 | 39 | 57 |
- HTML: 1,589
- PDF: 645
- XML: 36
- Total: 2,270
- Supplement: 411
- BibTeX: 39
- EndNote: 57
Total article views: 807 (including HTML, PDF, and XML)
Cumulative views and downloads
(calculated since 16 Jan 2019)
| HTML | XML | Total | Supplement | BibTeX | EndNote | |
|---|---|---|---|---|---|---|
| 471 | 330 | 6 | 807 | 85 | 5 | 5 |
- HTML: 471
- PDF: 330
- XML: 6
- Total: 807
- Supplement: 85
- BibTeX: 5
- EndNote: 5
Viewed (geographical distribution)
Total article views: 3,077 (including HTML, PDF, and XML)
Thereof 2,881 with geography defined
and 196 with unknown origin.
Total article views: 2,270 (including HTML, PDF, and XML)
Thereof 2,222 with geography defined
and 48 with unknown origin.
Total article views: 807 (including HTML, PDF, and XML)
Thereof 659 with geography defined
and 148 with unknown origin.
| Country | # | Views | % |
|---|
| Country | # | Views | % |
|---|
| Country | # | Views | % |
|---|
| Total: | 0 |
| HTML: | 0 |
| PDF: | 0 |
| XML: | 0 |
- 1
1
| Total: | 0 |
| HTML: | 0 |
| PDF: | 0 |
| XML: | 0 |
- 1
1
| Total: | 0 |
| HTML: | 0 |
| PDF: | 0 |
| XML: | 0 |
- 1
1
Cited
25 citations as recorded by crossref.
- Near-Explicit Multiphase Modeling of Halogen Chemistry in a Mixed Urban and Maritime Coastal Area E. Hoffmann et al. 10.1021/acsearthspacechem.9b00184
- Kinetics and Mechanisms of Aqueous-Phase Reactions of Triplet-State Imidazole-2-carboxaldehyde and 3,4-Dimethoxybenzaldehyde with α,β-Unsaturated Carbonyl Compounds K. Aregahegn et al. 10.1021/acs.jpca.2c05015
- Direct sulfuric acid formation from the gas-phase oxidation of reduced-sulfur compounds T. Berndt et al. 10.1038/s41467-023-40586-2
- Urban Grime Photochemistry and Its Interaction with Air Pollutants NO, NO2, and O3: A Source for HONO and NO2 Impacting OH in Urban Areas F. Mothes et al. 10.1021/acsearthspacechem.3c00184
- CAPRAM reduction towards an operational multiphase halogen and dimethyl sulfide chemistry treatment in the chemistry transport model COSMO-MUSCAT(5.04e) E. Hoffmann et al. 10.5194/gmd-13-2587-2020
- Temperature-dependent aqueous OH kinetics of C2–C10 linear and terpenoid alcohols and diols: new rate coefficients, structure–activity relationship, and atmospheric lifetimes B. Witkowski et al. 10.5194/acp-24-663-2024
- Particle-Phase Photoreactions of HULIS and TMIs Establish a Strong Source of H2O2 and Particulate Sulfate in the Winter North China Plain C. Ye et al. 10.1021/acs.est.1c00561
- Organosulfates in Ambient Aerosol: State of Knowledge and Future Research Directions on Formation, Abundance, Fate, and Importance M. Brüggemann et al. 10.1021/acs.est.9b06751
- Multiphase MCM–CAPRAM modeling of the formation and processing of secondary aerosol constituents observed during the Mt. Tai summer campaign in 2014 Y. Zhu et al. 10.5194/acp-20-6725-2020
- Dissociation constants of relevant secondary organic aerosol components in the atmosphere A. Kołodziejczyk et al. 10.1016/j.chemosphere.2024.141166
- OH radicals reactivity towards phenol-related pollutants in water: temperature dependence of the rate constants and novel insights into the [OH–phenol]˙ adduct formation A. Kroflič et al. 10.1039/C9CP05533A
- Strong Deviations from Thermodynamically Expected Phase Partitioning of Low-Molecular-Weight Organic Acids during One Year of Rural Measurements B. Stieger et al. 10.1021/acsearthspacechem.0c00297
- Insights Into NOx and HONO Chemistry in the Tropical Marine Boundary Layer at Cape Verde During the MarParCloud Campaign Y. Jiang et al. 10.1029/2023JD038865
- Modeling Secondary Organic Aerosols in China: State of the Art and Perspectives J. Li et al. 10.1007/s40726-022-00246-3
- Rapid growth of Aitken-mode particles during Arctic summer by fog chemical processing and its implication S. Kecorius et al. 10.1093/pnasnexus/pgad124
- Optical Variation and Molecular Transformation of Brown Carbon During Oxidation by NO3• in the Aqueous Phase Y. Lei et al. 10.1021/acs.est.3c08726
- The acidity of atmospheric particles and clouds H. Pye et al. 10.5194/acp-20-4809-2020
- Temperature-Dependent Oxidation of Hydroxylated Aldehydes by •OH, SO4•–, and NO3• Radicals in the Atmospheric Aqueous Phase M. Mekic et al. 10.1021/acs.jpca.3c00700
- Molecular distributions of dicarboxylic acids, oxocarboxylic acids, and α-dicarbonyls in aerosols over Tuoji Island in the Bohai Sea: Effects of East Asian continental outflow Y. Zhu et al. 10.1016/j.atmosres.2022.106154
- Aging of α-Pinene Secondary Organic Aerosol by Hydroxyl Radicals in the Aqueous Phase: Kinetics and Products B. Witkowski et al. 10.1021/acs.est.2c07630
- Treatment of non-ideality in the SPACCIM multiphase model – Part 2: Impacts on the multiphase chemical processing in deliquesced aerosol particles A. Rusumdar et al. 10.5194/acp-20-10351-2020
- Box Model Intercomparison of Cloud Chemistry M. Barth et al. 10.1029/2021JD035486
- Assessing the efficiency of water-soluble organic compound biodegradation in clouds under various environmental conditions L. Pailler et al. 10.1039/D2EA00153E
- Impact of aerosol in-situ peroxide formations induced by metal complexes on atmospheric H2O2 budgets H. Song et al. 10.1016/j.scitotenv.2023.164455
- Acidity and the multiphase chemistry of atmospheric aqueous particles and clouds A. Tilgner et al. 10.5194/acp-21-13483-2021
25 citations as recorded by crossref.
- Near-Explicit Multiphase Modeling of Halogen Chemistry in a Mixed Urban and Maritime Coastal Area E. Hoffmann et al. 10.1021/acsearthspacechem.9b00184
- Kinetics and Mechanisms of Aqueous-Phase Reactions of Triplet-State Imidazole-2-carboxaldehyde and 3,4-Dimethoxybenzaldehyde with α,β-Unsaturated Carbonyl Compounds K. Aregahegn et al. 10.1021/acs.jpca.2c05015
- Direct sulfuric acid formation from the gas-phase oxidation of reduced-sulfur compounds T. Berndt et al. 10.1038/s41467-023-40586-2
- Urban Grime Photochemistry and Its Interaction with Air Pollutants NO, NO2, and O3: A Source for HONO and NO2 Impacting OH in Urban Areas F. Mothes et al. 10.1021/acsearthspacechem.3c00184
- CAPRAM reduction towards an operational multiphase halogen and dimethyl sulfide chemistry treatment in the chemistry transport model COSMO-MUSCAT(5.04e) E. Hoffmann et al. 10.5194/gmd-13-2587-2020
- Temperature-dependent aqueous OH kinetics of C2–C10 linear and terpenoid alcohols and diols: new rate coefficients, structure–activity relationship, and atmospheric lifetimes B. Witkowski et al. 10.5194/acp-24-663-2024
- Particle-Phase Photoreactions of HULIS and TMIs Establish a Strong Source of H2O2 and Particulate Sulfate in the Winter North China Plain C. Ye et al. 10.1021/acs.est.1c00561
- Organosulfates in Ambient Aerosol: State of Knowledge and Future Research Directions on Formation, Abundance, Fate, and Importance M. Brüggemann et al. 10.1021/acs.est.9b06751
- Multiphase MCM–CAPRAM modeling of the formation and processing of secondary aerosol constituents observed during the Mt. Tai summer campaign in 2014 Y. Zhu et al. 10.5194/acp-20-6725-2020
- Dissociation constants of relevant secondary organic aerosol components in the atmosphere A. Kołodziejczyk et al. 10.1016/j.chemosphere.2024.141166
- OH radicals reactivity towards phenol-related pollutants in water: temperature dependence of the rate constants and novel insights into the [OH–phenol]˙ adduct formation A. Kroflič et al. 10.1039/C9CP05533A
- Strong Deviations from Thermodynamically Expected Phase Partitioning of Low-Molecular-Weight Organic Acids during One Year of Rural Measurements B. Stieger et al. 10.1021/acsearthspacechem.0c00297
- Insights Into NOx and HONO Chemistry in the Tropical Marine Boundary Layer at Cape Verde During the MarParCloud Campaign Y. Jiang et al. 10.1029/2023JD038865
- Modeling Secondary Organic Aerosols in China: State of the Art and Perspectives J. Li et al. 10.1007/s40726-022-00246-3
- Rapid growth of Aitken-mode particles during Arctic summer by fog chemical processing and its implication S. Kecorius et al. 10.1093/pnasnexus/pgad124
- Optical Variation and Molecular Transformation of Brown Carbon During Oxidation by NO3• in the Aqueous Phase Y. Lei et al. 10.1021/acs.est.3c08726
- The acidity of atmospheric particles and clouds H. Pye et al. 10.5194/acp-20-4809-2020
- Temperature-Dependent Oxidation of Hydroxylated Aldehydes by •OH, SO4•–, and NO3• Radicals in the Atmospheric Aqueous Phase M. Mekic et al. 10.1021/acs.jpca.3c00700
- Molecular distributions of dicarboxylic acids, oxocarboxylic acids, and α-dicarbonyls in aerosols over Tuoji Island in the Bohai Sea: Effects of East Asian continental outflow Y. Zhu et al. 10.1016/j.atmosres.2022.106154
- Aging of α-Pinene Secondary Organic Aerosol by Hydroxyl Radicals in the Aqueous Phase: Kinetics and Products B. Witkowski et al. 10.1021/acs.est.2c07630
- Treatment of non-ideality in the SPACCIM multiphase model – Part 2: Impacts on the multiphase chemical processing in deliquesced aerosol particles A. Rusumdar et al. 10.5194/acp-20-10351-2020
- Box Model Intercomparison of Cloud Chemistry M. Barth et al. 10.1029/2021JD035486
- Assessing the efficiency of water-soluble organic compound biodegradation in clouds under various environmental conditions L. Pailler et al. 10.1039/D2EA00153E
- Impact of aerosol in-situ peroxide formations induced by metal complexes on atmospheric H2O2 budgets H. Song et al. 10.1016/j.scitotenv.2023.164455
- Acidity and the multiphase chemistry of atmospheric aqueous particles and clouds A. Tilgner et al. 10.5194/acp-21-13483-2021
Latest update: 25 Apr 2024
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.
The article presents a new protocol for computer-assisted automated aqueous-phase chemistry...
Altmetrics
Final-revised paper
Preprint