Articles | Volume 21, issue 24
https://doi.org/10.5194/acp-21-18351-2021
© Author(s) 2021. 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-21-18351-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
17 Dec 2021
Research article |
| 17 Dec 2021
| 17 Dec 2021
Development and evaluation of a new compact mechanism for aromatic oxidation in atmospheric models
Kelvin H. Bates
CORRESPONDING AUTHOR
Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA
Department of Environmental Toxicology, University of California at Davis, Davis, CA, USA
Daniel J. Jacob
Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA
School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing, China
Peter D. Ivatt
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, UK
National Centre for Atmospheric Science, Department of Chemistry, University of York, York, UK
Mat J. Evans
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, UK
National Centre for Atmospheric Science, Department of Chemistry, University of York, York, UK
Yingying Yan
Department of Atmospheric Sciences, School of Environmental Studies, China University
of Geosciences (Wuhan), Wuhan, China
Jintai Lin
Laboratory for Climate and Ocean–Atmosphere Studies, Department of Atmospheric and Oceanic Sciences, School of Physics, Peking University, Beijing, China
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Cited
32 citations as recorded by crossref.
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- Reaction of the Acetyl Peroxy Radical and OH Radical as a Source of Acetic Acid in the Atmosphere H. Chen et al. 10.1021/acsearthspacechem.4c00211
- Comparing the Importance of Iodine and Isoprene on Tropospheric Photochemistry R. Pound et al. 10.1029/2022GL100997
- Intercomparison of GEOS-Chem and CAM-chem tropospheric oxidant chemistry within the Community Earth System Model version 2 (CESM2) H. Lin et al. 10.5194/acp-24-8607-2024
- Impacts of updated reaction kinetics on the global GEOS-Chem simulation of atmospheric chemistry K. Bates et al. 10.5194/gmd-17-1511-2024
- Temperature-Dependent Evaporative Anthropogenic VOC Emissions Significantly Exacerbate Regional Ozone Pollution W. Wu et al. 10.1021/acs.est.3c09122
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- Kinetics of the reactions of the Criegee intermediate CH2OO with water vapour: experimental measurements as a function of temperature and global atmospheric modelling R. Lade et al. 10.1039/D4EA00097H
- An Adaptive Auto‐Reduction Solver for Speeding Up Integration of Chemical Kinetics in Atmospheric Chemistry Models: Implementation and Evaluation in the Kinetic Pre‐Processor (KPP) Version 3.0.0 H. Lin et al. 10.1029/2022MS003293
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- Linking gas, particulate, and toxic endpoints to air emissions in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) H. Pye et al. 10.5194/acp-23-5043-2023
- An improved representation of fire non-methane organic gases (NMOGs) in models: emissions to reactivity T. Carter et al. 10.5194/acp-22-12093-2022
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- Controlled air exchange rate method to evaluate reduction of volatile organic compounds by indoor air cleaners M. Rajapakse et al. 10.1016/j.chemosphere.2022.137528
- Impact of improved representation of volatile organic compound emissions and production of NOx reservoirs on modeled urban ozone production K. Travis et al. 10.5194/acp-24-9555-2024
- Reaction of OH with Aliphatic and Aromatic Isocyanates O. Welz et al. 10.1021/acs.jpca.2c06011
- Fostering a Holistic Understanding of the Full Volatility Spectrum of Organic Compounds from Benzene Series Precursors through Mechanistic Modeling D. Yin et al. 10.1021/acs.est.3c07128
- Effects of NO2 and RH on secondary organic aerosol formation and light absorption from OH oxidation of ο-xylene S. Liu et al. 10.1016/j.chemosphere.2022.136541
- Air pollution from unconventional oil and gas development in the Eagle Ford Shale K. McPherson et al. 10.1016/j.atmosenv.2024.120812
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- Online headspace monitoring of volatile organic compounds using proton transfer reaction-mass spectrometry: Application to the multiphase atmospheric fate of 2,4-hexadienedial N. Brun et al. 10.1016/j.talanta.2024.126176
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- Insights into the Peroxide-Bicyclic Intermediate Pathway of Aromatic Photooxidation: Experimental Yields and NOx-Dependency of Ring-Opening and Ring-Retaining Products S. He et al. 10.1021/acs.est.3c05304
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- Revising VOC emissions speciation improves the simulation of global background ethane and propane M. Rowlinson et al. 10.5194/acp-24-8317-2024
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- Development and evaluation of a new compact mechanism for aromatic oxidation in atmospheric models K. Bates et al. 10.5194/acp-21-18351-2021
31 citations as recorded by crossref.
- Assessing formic and acetic acid emissions and chemistry in western U.S. wildfire smoke: implications for atmospheric modeling W. Permar et al. 10.1039/D3EA00098B
- Reaction of the Acetyl Peroxy Radical and OH Radical as a Source of Acetic Acid in the Atmosphere H. Chen et al. 10.1021/acsearthspacechem.4c00211
- Comparing the Importance of Iodine and Isoprene on Tropospheric Photochemistry R. Pound et al. 10.1029/2022GL100997
- Intercomparison of GEOS-Chem and CAM-chem tropospheric oxidant chemistry within the Community Earth System Model version 2 (CESM2) H. Lin et al. 10.5194/acp-24-8607-2024
- Impacts of updated reaction kinetics on the global GEOS-Chem simulation of atmospheric chemistry K. Bates et al. 10.5194/gmd-17-1511-2024
- Temperature-Dependent Evaporative Anthropogenic VOC Emissions Significantly Exacerbate Regional Ozone Pollution W. Wu et al. 10.1021/acs.est.3c09122
- Impact of Molecular Chlorine Production from Aerosol Iron Photochemistry on Atmospheric Oxidative Capacity in North China Q. Chen et al. 10.1021/acs.est.4c02534
- Why is ozone in South Korea and the Seoul metropolitan area so high and increasing? N. Colombi et al. 10.5194/acp-23-4031-2023
- Experimental and theoretical investigation of benzothiazole oxidation by OH in air and the role of O2 N. Karimova et al. 10.1039/D4EM00461B
- Kinetics of the reactions of the Criegee intermediate CH2OO with water vapour: experimental measurements as a function of temperature and global atmospheric modelling R. Lade et al. 10.1039/D4EA00097H
- An Adaptive Auto‐Reduction Solver for Speeding Up Integration of Chemical Kinetics in Atmospheric Chemistry Models: Implementation and Evaluation in the Kinetic Pre‐Processor (KPP) Version 3.0.0 H. Lin et al. 10.1029/2022MS003293
- On the uncertainty of anthropogenic aromatic volatile organic compound emissions: model evaluation and sensitivity analysis K. Oliveira et al. 10.5194/acp-24-7137-2024
- Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics S. Iyer et al. 10.1038/s41467-023-40675-2
- Effects of Relative Humidity and Photoaging on the Formation, Composition, and Aging of Ethylbenzene SOA: Insights from Chamber Experiments on Chlorine Radical-Initiated Oxidation of Ethylbenzene L. Jahn et al. 10.1021/acsearthspacechem.3c00279
- Linking gas, particulate, and toxic endpoints to air emissions in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) H. Pye et al. 10.5194/acp-23-5043-2023
- An improved representation of fire non-methane organic gases (NMOGs) in models: emissions to reactivity T. Carter et al. 10.5194/acp-22-12093-2022
- Comparison of Urban Air Quality Simulations During the KORUS‐AQ Campaign With Regionally Refined Versus Global Uniform Grids in the Multi‐Scale Infrastructure for Chemistry and Aerosols (MUSICA) Version 0 D. Jo et al. 10.1029/2022MS003458
- Controlled air exchange rate method to evaluate reduction of volatile organic compounds by indoor air cleaners M. Rajapakse et al. 10.1016/j.chemosphere.2022.137528
- Impact of improved representation of volatile organic compound emissions and production of NOx reservoirs on modeled urban ozone production K. Travis et al. 10.5194/acp-24-9555-2024
- Reaction of OH with Aliphatic and Aromatic Isocyanates O. Welz et al. 10.1021/acs.jpca.2c06011
- Fostering a Holistic Understanding of the Full Volatility Spectrum of Organic Compounds from Benzene Series Precursors through Mechanistic Modeling D. Yin et al. 10.1021/acs.est.3c07128
- Effects of NO2 and RH on secondary organic aerosol formation and light absorption from OH oxidation of ο-xylene S. Liu et al. 10.1016/j.chemosphere.2022.136541
- Air pollution from unconventional oil and gas development in the Eagle Ford Shale K. McPherson et al. 10.1016/j.atmosenv.2024.120812
- Tropospheric NO2 vertical profiles over South Korea and their relation to oxidant chemistry: implications for geostationary satellite retrievals and the observation of NO2 diurnal variation from space L. Yang et al. 10.5194/acp-23-2465-2023
- Online headspace monitoring of volatile organic compounds using proton transfer reaction-mass spectrometry: Application to the multiphase atmospheric fate of 2,4-hexadienedial N. Brun et al. 10.1016/j.talanta.2024.126176
- Interpreting summertime hourly variation of NO2 columns with implications for geostationary satellite applications D. Chatterjee et al. 10.5194/acp-24-12687-2024
- Insights into the Peroxide-Bicyclic Intermediate Pathway of Aromatic Photooxidation: Experimental Yields and NOx-Dependency of Ring-Opening and Ring-Retaining Products S. He et al. 10.1021/acs.est.3c05304
- Urban and Remote cheMistry modELLing with the new chemical mechanism URMELL: part I gas-phase mechanism development M. Luttkus et al. 10.1039/D3EA00094J
- Emerging investigator series: aqueous oxidation of isoprene-derived organic aerosol species as a source of atmospheric formic and acetic acids K. Bates et al. 10.1039/D3EA00076A
- Revising VOC emissions speciation improves the simulation of global background ethane and propane M. Rowlinson et al. 10.5194/acp-24-8317-2024
- A Scheme for Representing Aromatic Secondary Organic Aerosols in Chemical Transport Models: Application to Source Attribution of Organic Aerosols Over South Korea During the KORUS‐AQ Campaign J. Brewer et al. 10.1029/2022JD037257
1 citations as recorded by crossref.
Latest update: 28 Mar 2025
Short summary
Simple aromatic compounds (benzene, toluene, xylene) have complex gas-phase chemistry that is inconsistently represented in atmospheric models. We compile recent experimental and theoretical insights to develop a new mechanism for gas-phase aromatic oxidation that is sufficiently compact for use in multiscale models. We compare our new mechanism to chamber experiments and other mechanisms, and implement it in a global model to quantify the impacts of aromatic oxidation on tropospheric chemistry.
Simple aromatic compounds (benzene, toluene, xylene) have complex gas-phase chemistry that is...
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