Articles | Volume 19, issue 11
https://doi.org/10.5194/acp-19-7691-2019
© 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-19-7691-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
07 Jun 2019
Research article |
| 07 Jun 2019
| 07 Jun 2019
Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction
Michael E. Jenkin
CORRESPONDING AUTHOR
Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, UK
School of Chemistry, University of Bristol, Cantock's Close, Bristol,
BS8 1TS, UK
Richard Valorso
LISA, UMR CNRS 7583, Université Paris-Est Créteil,
Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil,
France
Bernard Aumont
LISA, UMR CNRS 7583, Université Paris-Est Créteil,
Université de Paris, Institut Pierre Simon Laplace (IPSL), Créteil,
France
Andrew R. Rickard
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry,
University of York, York, YO10 5DD, UK
National Centre for Atmospheric Science, University of York, York,
YO10 5DD, UK
Related authors
Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard
Atmos. Chem. Phys., 22, 6167–6195, https://doi.org/10.5194/acp-22-6167-2022, https://doi.org/10.5194/acp-22-6167-2022, 2022
Short summary
Short summary
Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give a range of closed-shell and radical products, including OH. Therefore it is essential to accurately represent the chemistry of Criegee intermediates in atmospheric models in order to understand their impacts on atmospheric composition. Here we provide a mechanism construction protocol by which the central features of alkene ozonolysis chemistry can be included in an automatic mechanism generator.
R. Anthony Cox, Markus Ammann, John N. Crowley, Paul T. Griffiths, Hartmut Herrmann, Erik H. Hoffmann, Michael E. Jenkin, V. Faye McNeill, Abdelwahid Mellouki, Christopher J. Penkett, Andreas Tilgner, and Timothy J. Wallington
Atmos. Chem. Phys., 21, 13011–13018, https://doi.org/10.5194/acp-21-13011-2021, https://doi.org/10.5194/acp-21-13011-2021, 2021
Short summary
Short summary
The term open-air factor was coined in the 1960s, establishing that rural air had powerful germicidal properties possibly resulting from immediate products of the reaction of ozone with alkenes, unsaturated compounds ubiquitously present in natural and polluted environments. We have re-evaluated those early experiments, applying the recently substantially improved knowledge, and put them into the context of the lifetime of aerosol-borne pathogens that are so important in the Covid-19 pandemic.
James Weber, Scott Archer-Nicholls, Nathan Luke Abraham, Youngsub M. Shin, Thomas J. Bannan, Carl J. Percival, Asan Bacak, Paulo Artaxo, Michael Jenkin, M. Anwar H. Khan, Dudley E. Shallcross, Rebecca H. Schwantes, Jonathan Williams, and Alex T. Archibald
Geosci. Model Dev., 14, 5239–5268, https://doi.org/10.5194/gmd-14-5239-2021, https://doi.org/10.5194/gmd-14-5239-2021, 2021
Short summary
Short summary
The new mechanism CRI-Strat 2 features state-of-the-art isoprene chemistry not previously available in UKCA and improves UKCA's ability to reproduce observed concentrations of isoprene, monoterpenes, and OH in tropical regions. The enhanced ability to model isoprene, the most widely emitted non-methane volatile organic compound (VOC), will allow understanding of how isoprene and other biogenic VOCs affect atmospheric composition and, through biosphere–atmosphere feedbacks, climate change.
Abdelwahid Mellouki, Markus Ammann, R. Anthony Cox, John N. Crowley, Hartmut Herrmann, Michael E. Jenkin, V. Faye McNeill, Jürgen Troe, and Timothy J. Wallington
Atmos. Chem. Phys., 21, 4797–4808, https://doi.org/10.5194/acp-21-4797-2021, https://doi.org/10.5194/acp-21-4797-2021, 2021
Short summary
Short summary
Volatile organic compounds play an important role in atmospheric chemistry. This article, the eighth in the series, presents kinetic and photochemical data sheets evaluated by the IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation. It covers the gas-phase reactions of organic species with four, or more, carbon atoms (≥ C4) including thermal reactions of closed-shell organic species with HO and NO3 radicals and their photolysis. These data are important for atmospheric models.
R. Anthony Cox, Markus Ammann, John N. Crowley, Hartmut Herrmann, Michael E. Jenkin, V. Faye McNeill, Abdelwahid Mellouki, Jürgen Troe, and Timothy J. Wallington
Atmos. Chem. Phys., 20, 13497–13519, https://doi.org/10.5194/acp-20-13497-2020, https://doi.org/10.5194/acp-20-13497-2020, 2020
Short summary
Short summary
Criegee intermediates, formed from alkene–ozone reactions, play a potentially important role as tropospheric oxidants. Evaluated kinetic data are provided for reactions governing their formation and removal for use in atmospheric models. These include their formation from reactions of simple and complex alkenes and removal by decomposition and reaction with a number of atmospheric species (e.g. H2O, SO2). An overview of the tropospheric chemistry of Criegee intermediates is also provided.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Mike J. Newland, and Andrew R. Rickard
Atmos. Chem. Phys., 20, 12921–12937, https://doi.org/10.5194/acp-20-12921-2020, https://doi.org/10.5194/acp-20-12921-2020, 2020
Short summary
Short summary
Unsaturated organic compounds are emitted in large quantities from natural and human-influenced sources. Atmospheric removal occurs significantly by reaction with ozone, initiating reaction sequences forming free radicals and organic pollutants in the gaseous and particulate phases. Due to their very large number, it is impossible to study the reaction rate for every compound, and most have to be estimated. Updated and extended estimation methods are reported for use in atmospheric models.
James Weber, Scott Archer-Nicholls, Paul Griffiths, Torsten Berndt, Michael Jenkin, Hamish Gordon, Christoph Knote, and Alexander T. Archibald
Atmos. Chem. Phys., 20, 10889–10910, https://doi.org/10.5194/acp-20-10889-2020, https://doi.org/10.5194/acp-20-10889-2020, 2020
Short summary
Short summary
Highly oxygenated organic molecules (HOMs) are important for aerosol growth and new particle formation, particularly in air masses with less sulphuric acid. This new chemical mechanism reproduces measured [HOM] and [HOM precursors] and is concise enough for use in global climate models. The mechanism also reproduces the observed suppression of HOMs by isoprene, suggesting enhanced emissions may not necessarily lead to more aerosols. Greater HOM importance in the pre-industrial era is also shown.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9297–9328, https://doi.org/10.5194/acp-18-9297-2018, https://doi.org/10.5194/acp-18-9297-2018, 2018
Short summary
Short summary
Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9329–9349, https://doi.org/10.5194/acp-18-9329-2018, https://doi.org/10.5194/acp-18-9329-2018, 2018
Short summary
Short summary
Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
M. E. Jenkin, J. C. Young, and A. R. Rickard
Atmos. Chem. Phys., 15, 11433–11459, https://doi.org/10.5194/acp-15-11433-2015, https://doi.org/10.5194/acp-15-11433-2015, 2015
Short summary
Short summary
Atmospheric isoprene oxidation has an important effect on the formation of pollutants such as ozone and particles. A reliable representation is an essential component of climate change/air quality models. Systematic updates to the detailed chemistry in the MCM are described, with reference to recently reported kinetic/mechanistic data. Results of box model calculations are used to illustrate the impacts of the updates, with particular focus on the key atmospheric cycles involving HOx and NOx.
K. P. Wyche, P. S. Monks, K. L. Smallbone, J. F. Hamilton, M. R. Alfarra, A. R. Rickard, G. B. McFiggans, M. E. Jenkin, W. J. Bloss, A. C. Ryan, C. N. Hewitt, and A. R. MacKenzie
Atmos. Chem. Phys., 15, 8077–8100, https://doi.org/10.5194/acp-15-8077-2015, https://doi.org/10.5194/acp-15-8077-2015, 2015
Short summary
Short summary
This paper describes a new ensemble methodology for the statistical analysis of atmospheric gas- & particle-phase composition data sets. The methodology reduces the huge amount of data derived from many chamber experiments to show that organic reactivity & resultant particle formation can be mapped into unique clusters in statistical space. The model generated is used to map more realistic plant mesocosm oxidation data, the projection of which gives insight into reactive pathways & precursors.
O. J. Squire, A. T. Archibald, P. T. Griffiths, M. E. Jenkin, D. Smith, and J. A. Pyle
Atmos. Chem. Phys., 15, 5123–5143, https://doi.org/10.5194/acp-15-5123-2015, https://doi.org/10.5194/acp-15-5123-2015, 2015
M. Ammann, R. A. Cox, J. N. Crowley, M. E. Jenkin, A. Mellouki, M. J. Rossi, J. Troe, and T. J. Wallington
Atmos. Chem. Phys., 13, 8045–8228, https://doi.org/10.5194/acp-13-8045-2013, https://doi.org/10.5194/acp-13-8045-2013, 2013
P. I. Palmer, M. Parrington, J. D. Lee, A. C. Lewis, A. R. Rickard, P. F. Bernath, T. J. Duck, D. L. Waugh, D. W. Tarasick, S. Andrews, E. Aruffo, L. J. Bailey, E. Barrett, S. J.-B. Bauguitte, K. R. Curry, P. Di Carlo, L. Chisholm, L. Dan, G. Forster, J. E. Franklin, M. D. Gibson, D. Griffin, D. Helmig, J. R. Hopkins, J. T. Hopper, M. E. Jenkin, D. Kindred, J. Kliever, M. Le Breton, S. Matthiesen, M. Maurice, S. Moller, D. P. Moore, D. E. Oram, S. J. O'Shea, R. C. Owen, C. M. L. S. Pagniello, S. Pawson, C. J. Percival, J. R. Pierce, S. Punjabi, R. M. Purvis, J. J. Remedios, K. M. Rotermund, K. M. Sakamoto, A. M. da Silva, K. B. Strawbridge, K. Strong, J. Taylor, R. Trigwell, K. A. Tereszchuk, K. A. Walker, D. Weaver, C. Whaley, and J. C. Young
Atmos. Chem. Phys., 13, 6239–6261, https://doi.org/10.5194/acp-13-6239-2013, https://doi.org/10.5194/acp-13-6239-2013, 2013
Tommaso Galeazzo, Bernard Aumont, Marie Camredon, Richard Valorso, Yong B. Lim, Paul J. Ziemann, and Manabu Shiraiwa
Atmos. Chem. Phys., 24, 5549–5565, https://doi.org/10.5194/acp-24-5549-2024, https://doi.org/10.5194/acp-24-5549-2024, 2024
Short summary
Short summary
Secondary organic aerosol (SOA) derived from n-alkanes is a major component of anthropogenic particulate matter. We provide an analysis of n-alkane SOA by chemistry modeling, machine learning, and laboratory experiments, showing that n-alkane SOA adopts low-viscous semi-solid or liquid states. Our results indicate few kinetic limitations of mass accommodation in SOA formation, supporting the application of equilibrium partitioning for simulating n-alkane SOA in large-scale atmospheric models.
Barbara Ervens, Andrew Rickard, Bernard Aumont, William P. L. Carter, Max McGillen, Abdelwahid Mellouki, John Orlando, Bénédicte Picquet-Varrault, Paul Seakins, William Stockwell, Luc Vereecken, and Tim Wallington
EGUsphere, https://doi.org/10.5194/egusphere-2024-1316, https://doi.org/10.5194/egusphere-2024-1316, 2024
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
Short summary
Short summary
Chemical mechanisms describe the chemical processes in atmospheric models that are used to describe the changes of the atmospheric composition. Therefore, accurate chemical mechanisms are necessary to predict the evolution of air pollution and climate change. The article describes all steps that are needed to build chemical mechanisms and discusses advances and needs of experimental and theoretical research activities needed to build reliable chemical mechanisms.
Lauri Johannes Franzon, Marie Camredon, Richard Valorso, Bernard Aumont, and Theo Christian Kurtén
EGUsphere, https://doi.org/10.5194/egusphere-2024-920, https://doi.org/10.5194/egusphere-2024-920, 2024
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
Short summary
Short summary
In this article we investigate the formation of large, sticky molecules from various organic compounds entering the atmosphere as primary emissions, and the degree to which these processes may contribute to organic aerosol particle mass. More specifically, we are qualitatively investigating a recently discovered chemical reaction channel for one of the most important short-lived radical compounds, peroxy radicals, and discovering which of these reactions are most atmospherically important.
Beth S. Nelson, Zhenze Liu, Freya A. Squires, Marvin Shaw, James R. Hopkins, Jacqueline F. Hamilton, Andrew R. Rickard, Alastair C. Lewis, Zongbo Shi, and James D. Lee
EGUsphere, https://doi.org/10.5194/egusphere-2023-2910, https://doi.org/10.5194/egusphere-2023-2910, 2024
Short summary
Short summary
The impact of combined air quality and carbon neutrality policies on O3 formation in Beijing were investigated. Emissions inventory data was used to estimate future pollutant mixing ratios, relative to ground-level observations. O3 production was found to be most sensitive to changes in alkenes but large reductions in less reactive compounds led to larger reductions in future O3 production. This study highlights the importance of understanding the emission trajectories of organic pollutants.
Victor Lannuque, Barbara D'Anna, Evangelia Kostenidou, Florian Couvidat, Alvaro Martinez-Valiente, Philipp Eichler, Armin Wisthaler, Markus Müller, Brice Temime-Roussel, Richard Valorso, and Karine Sartelet
Atmos. Chem. Phys., 23, 15537–15560, https://doi.org/10.5194/acp-23-15537-2023, https://doi.org/10.5194/acp-23-15537-2023, 2023
Short summary
Short summary
Large uncertainties remain in understanding secondary organic aerosol (SOA) formation from toluene oxidation. In this study, speciation measurements in gaseous and particulate phases were carried out, providing partitioning and volatility data on individual toluene SOA components at different temperatures. A new detailed oxidation mechanism was developed to improve modeled speciation, and effects of different processes involved in gas–particle partitioning at the molecular scale are explored.
Caterina Mapelli, James K. Donnelly, Úna E. Hogan, Andrew R. Rickard, Abbie T. Robinson, Fergal Byrne, Con Rob McElroy, Basile F. E. Curchod, Daniel Hollas, and Terry J. Dillon
Atmos. Chem. Phys., 23, 7767–7779, https://doi.org/10.5194/acp-23-7767-2023, https://doi.org/10.5194/acp-23-7767-2023, 2023
Short summary
Short summary
Solvents are chemical compounds with countless uses in the chemical industry, and they also represent one of the main sources of pollution in the chemical sector. Scientists are trying to develop new
greensafer solvents which present favourable advantages when compared to traditional solvents. Since the assessment of these green solvents often lacks air quality considerations, this study aims to understand the behaviour of these compounds, investigating their reactivity in the troposphere.
Daniel J. Bryant, Beth S. Nelson, Stefan J. Swift, Sri Hapsari Budisulistiorini, Will S. Drysdale, Adam R. Vaughan, Mike J. Newland, James R. Hopkins, James M. Cash, Ben Langford, Eiko Nemitz, W. Joe F. Acton, C. Nicholas Hewitt, Tuhin Mandal, Bhola R. Gurjar, Shivani, Ranu Gadi, James D. Lee, Andrew R. Rickard, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 23, 61–83, https://doi.org/10.5194/acp-23-61-2023, https://doi.org/10.5194/acp-23-61-2023, 2023
Short summary
Short summary
This paper investigates the sources of isoprene and monoterpene compounds and their particulate-phase oxidation products in Delhi, India. This was done to improve our understanding of the sources, concentrations, and fate of volatile emissions in megacities. By studying the chemical composition of offline filter samples, we report that a significant share of the oxidised organic aerosol in Delhi is from isoprene and monoterpenes. This has implications for human health and policy development.
Alfred W. Mayhew, Ben H. Lee, Joel A. Thornton, Thomas J. Bannan, James Brean, James R. Hopkins, James D. Lee, Beth S. Nelson, Carl Percival, Andrew R. Rickard, Marvin D. Shaw, Peter M. Edwards, and Jaqueline F. Hamilton
Atmos. Chem. Phys., 22, 14783–14798, https://doi.org/10.5194/acp-22-14783-2022, https://doi.org/10.5194/acp-22-14783-2022, 2022
Short summary
Short summary
Isoprene nitrates are chemical species commonly found in the atmosphere that are important for their impacts on air quality and climate. This paper compares 3 different representations of the chemistry of isoprene nitrates in computational models highlighting cases where the choice of chemistry included has significant impacts on the concentration and composition of the modelled nitrates. Calibration of mass spectrometers is also shown to be an important factor when analysing isoprene nitrates.
Etienne Terrenoire, Didier A. Hauglustaine, Yann Cohen, Anne Cozic, Richard Valorso, Franck Lefèvre, and Sigrun Matthes
Atmos. Chem. Phys., 22, 11987–12023, https://doi.org/10.5194/acp-22-11987-2022, https://doi.org/10.5194/acp-22-11987-2022, 2022
Short summary
Short summary
Aviation NOx emissions not only have an impact on global climate by changing ozone and methane levels in the atmosphere, but also contribute to the deterioration of local air quality. The LMDZ-INCA global model is applied to re-evaluate the impact of aircraft NOx and aerosol emissions on climate. We investigate the impact of present-day and future (2050) aircraft emissions on atmospheric composition and the associated radiative forcings of climate for ozone, methane and aerosol direct forcings.
Emily B. Franklin, Lindsay D. Yee, Bernard Aumont, Robert J. Weber, Paul Grigas, and Allen H. Goldstein
Atmos. Meas. Tech., 15, 3779–3803, https://doi.org/10.5194/amt-15-3779-2022, https://doi.org/10.5194/amt-15-3779-2022, 2022
Short summary
Short summary
The composition of atmospheric aerosols are extremely complex, containing hundreds of thousands of estimated individual compounds. The majority of these compounds have never been catalogued in widely used databases, making them extremely difficult for atmospheric chemists to identify and analyze. In this work, we present Ch3MS-RF, a machine-learning-based model to enable characterization of complex mixtures and prediction of structure-specific properties of unidentifiable organic compounds.
Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard
Atmos. Chem. Phys., 22, 6167–6195, https://doi.org/10.5194/acp-22-6167-2022, https://doi.org/10.5194/acp-22-6167-2022, 2022
Short summary
Short summary
Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give a range of closed-shell and radical products, including OH. Therefore it is essential to accurately represent the chemistry of Criegee intermediates in atmospheric models in order to understand their impacts on atmospheric composition. Here we provide a mechanism construction protocol by which the central features of alkene ozonolysis chemistry can be included in an automatic mechanism generator.
Zhe Peng, Julia Lee-Taylor, Harald Stark, John J. Orlando, Bernard Aumont, and Jose L. Jimenez
Atmos. Chem. Phys., 21, 14649–14669, https://doi.org/10.5194/acp-21-14649-2021, https://doi.org/10.5194/acp-21-14649-2021, 2021
Short summary
Short summary
We use the fully explicit GECKO-A model to study the OH reactivity (OHR) evolution in the NO-free photooxidation of several volatile organic compounds. Oxidation progressively produces more saturated and functionalized species, then breaks them into small species. OHR per C atom evolution is similar for different precursors once saturated multifunctional species are formed. We also find that partitioning of these species to chamber walls leads to large deviations in chambers from the atmosphere.
Beth S. Nelson, Gareth J. Stewart, Will S. Drysdale, Mike J. Newland, Adam R. Vaughan, Rachel E. Dunmore, Pete M. Edwards, Alastair C. Lewis, Jacqueline F. Hamilton, W. Joe Acton, C. Nicholas Hewitt, Leigh R. Crilley, Mohammed S. Alam, Ülkü A. Şahin, David C. S. Beddows, William J. Bloss, Eloise Slater, Lisa K. Whalley, Dwayne E. Heard, James M. Cash, Ben Langford, Eiko Nemitz, Roberto Sommariva, Sam Cox, Shivani, Ranu Gadi, Bhola R. Gurjar, James R. Hopkins, Andrew R. Rickard, and James D. Lee
Atmos. Chem. Phys., 21, 13609–13630, https://doi.org/10.5194/acp-21-13609-2021, https://doi.org/10.5194/acp-21-13609-2021, 2021
Short summary
Short summary
Ozone production at an urban site in Delhi is sensitive to volatile organic compound (VOC) concentrations, particularly those of the aromatic, monoterpene, and alkene VOC classes. The change in ozone production by varying atmospheric pollutants according to their sources, as defined in an emissions inventory, is investigated. The study suggests that reducing road transport emissions alone does not reduce reactive VOCs in the atmosphere enough to perturb an increase in ozone production.
R. Anthony Cox, Markus Ammann, John N. Crowley, Paul T. Griffiths, Hartmut Herrmann, Erik H. Hoffmann, Michael E. Jenkin, V. Faye McNeill, Abdelwahid Mellouki, Christopher J. Penkett, Andreas Tilgner, and Timothy J. Wallington
Atmos. Chem. Phys., 21, 13011–13018, https://doi.org/10.5194/acp-21-13011-2021, https://doi.org/10.5194/acp-21-13011-2021, 2021
Short summary
Short summary
The term open-air factor was coined in the 1960s, establishing that rural air had powerful germicidal properties possibly resulting from immediate products of the reaction of ozone with alkenes, unsaturated compounds ubiquitously present in natural and polluted environments. We have re-evaluated those early experiments, applying the recently substantially improved knowledge, and put them into the context of the lifetime of aerosol-borne pathogens that are so important in the Covid-19 pandemic.
James Weber, Scott Archer-Nicholls, Nathan Luke Abraham, Youngsub M. Shin, Thomas J. Bannan, Carl J. Percival, Asan Bacak, Paulo Artaxo, Michael Jenkin, M. Anwar H. Khan, Dudley E. Shallcross, Rebecca H. Schwantes, Jonathan Williams, and Alex T. Archibald
Geosci. Model Dev., 14, 5239–5268, https://doi.org/10.5194/gmd-14-5239-2021, https://doi.org/10.5194/gmd-14-5239-2021, 2021
Short summary
Short summary
The new mechanism CRI-Strat 2 features state-of-the-art isoprene chemistry not previously available in UKCA and improves UKCA's ability to reproduce observed concentrations of isoprene, monoterpenes, and OH in tropical regions. The enhanced ability to model isoprene, the most widely emitted non-methane volatile organic compound (VOC), will allow understanding of how isoprene and other biogenic VOCs affect atmospheric composition and, through biosphere–atmosphere feedbacks, climate change.
Isaac Kwadjo Afreh, Bernard Aumont, Marie Camredon, and Kelley Claire Barsanti
Atmos. Chem. Phys., 21, 11467–11487, https://doi.org/10.5194/acp-21-11467-2021, https://doi.org/10.5194/acp-21-11467-2021, 2021
Short summary
Short summary
This is the first mechanistic modeling study of secondary organic aerosol (SOA) from the understudied monoterpene, camphene. The semi-explicit chemical model GECKO-A predicted camphene SOA yields that were ~2 times α-pinene. Using 50/50 α-pinene + limonene as a surrogate for camphene increased predicted SOA mass from biomass burning fuels by up to ~100 %. The accurate representation of camphene in air quality models can improve predictions of SOA when camphene is a dominant monoterpene.
Tommaso Galeazzo, Richard Valorso, Ying Li, Marie Camredon, Bernard Aumont, and Manabu Shiraiwa
Atmos. Chem. Phys., 21, 10199–10213, https://doi.org/10.5194/acp-21-10199-2021, https://doi.org/10.5194/acp-21-10199-2021, 2021
Short summary
Short summary
We simulate SOA viscosity with explicit modeling of gas-phase oxidation of isoprene and α-pinene. While the viscosity dependence on relative humidity and mass loadings is captured well by simulations, the model underestimates measured viscosity, indicating missing processes. Kinetic limitations and reduction in mass accommodation may cause an increase in viscosity. The developed model is powerful for investigation of the interplay among gas reactions, chemical composition and phase state.
Gabriel Isaacman-VanWertz and Bernard Aumont
Atmos. Chem. Phys., 21, 6541–6563, https://doi.org/10.5194/acp-21-6541-2021, https://doi.org/10.5194/acp-21-6541-2021, 2021
Short summary
Short summary
There are tens of thousands of different chemical compounds in the atmosphere. To tackle this complexity, there are a wide range of different methods to estimate their physical and chemical properties. We use these methods to understand how much the detailed structure of a molecule impacts its properties, and the extent to which properties can be estimated without knowing this level of detail. We find that structure matters, but methods lacking that level of detail still perform reasonably well.
Abdelwahid Mellouki, Markus Ammann, R. Anthony Cox, John N. Crowley, Hartmut Herrmann, Michael E. Jenkin, V. Faye McNeill, Jürgen Troe, and Timothy J. Wallington
Atmos. Chem. Phys., 21, 4797–4808, https://doi.org/10.5194/acp-21-4797-2021, https://doi.org/10.5194/acp-21-4797-2021, 2021
Short summary
Short summary
Volatile organic compounds play an important role in atmospheric chemistry. This article, the eighth in the series, presents kinetic and photochemical data sheets evaluated by the IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation. It covers the gas-phase reactions of organic species with four, or more, carbon atoms (≥ C4) including thermal reactions of closed-shell organic species with HO and NO3 radicals and their photolysis. These data are important for atmospheric models.
Gareth J. Stewart, Beth S. Nelson, W. Joe F. Acton, Adam R. Vaughan, Naomi J. Farren, James R. Hopkins, Martyn W. Ward, Stefan J. Swift, Rahul Arya, Arnab Mondal, Ritu Jangirh, Sakshi Ahlawat, Lokesh Yadav, Sudhir K. Sharma, Siti S. M. Yunus, C. Nicholas Hewitt, Eiko Nemitz, Neil Mullinger, Ranu Gadi, Lokesh K. Sahu, Nidhi Tripathi, Andrew R. Rickard, James D. Lee, Tuhin K. Mandal, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 21, 2407–2426, https://doi.org/10.5194/acp-21-2407-2021, https://doi.org/10.5194/acp-21-2407-2021, 2021
Short summary
Short summary
Biomass burning releases many lower-molecular-weight organic species which are difficult to analyse but important for the formation of organic aerosol. This study examined a new high-resolution technique to better characterise these difficult-to-analyse organic components. Some burning sources analysed in this study, such as cow dung cake and municipal solid waste, released extremely complex mixtures containing many thousands of different lower-volatility organic compounds.
Gareth J. Stewart, W. Joe F. Acton, Beth S. Nelson, Adam R. Vaughan, James R. Hopkins, Rahul Arya, Arnab Mondal, Ritu Jangirh, Sakshi Ahlawat, Lokesh Yadav, Sudhir K. Sharma, Rachel E. Dunmore, Siti S. M. Yunus, C. Nicholas Hewitt, Eiko Nemitz, Neil Mullinger, Ranu Gadi, Lokesh K. Sahu, Nidhi Tripathi, Andrew R. Rickard, James D. Lee, Tuhin K. Mandal, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 21, 2383–2406, https://doi.org/10.5194/acp-21-2383-2021, https://doi.org/10.5194/acp-21-2383-2021, 2021
Short summary
Short summary
Biomass burning is a major source of trace gases to the troposphere; however, the composition and quantity of emissions vary greatly between different fuel types. This work provided near-total quantitation of non-methane volatile organic compounds from combustion of biofuels from India. Emissions from cow dung cake combustion were significantly larger than conventional fuelwood combustion, potentially indicating that this source has a disproportionately large impact on regional air quality.
Mike J. Newland, Daniel J. Bryant, Rachel E. Dunmore, Thomas J. Bannan, W. Joe F. Acton, Ben Langford, James R. Hopkins, Freya A. Squires, William Dixon, William S. Drysdale, Peter D. Ivatt, Mathew J. Evans, Peter M. Edwards, Lisa K. Whalley, Dwayne E. Heard, Eloise J. Slater, Robert Woodward-Massey, Chunxiang Ye, Archit Mehra, Stephen D. Worrall, Asan Bacak, Hugh Coe, Carl J. Percival, C. Nicholas Hewitt, James D. Lee, Tianqu Cui, Jason D. Surratt, Xinming Wang, Alastair C. Lewis, Andrew R. Rickard, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 21, 1613–1625, https://doi.org/10.5194/acp-21-1613-2021, https://doi.org/10.5194/acp-21-1613-2021, 2021
Short summary
Short summary
We report the formation of secondary pollutants in the urban megacity of Beijing that are typically associated with remote regions such as rainforests. This is caused by extremely low levels of nitric oxide (NO), typically expected to be high in urban areas, observed in the afternoon. This work has significant implications for how we understand atmospheric chemistry in the urban environment and thus for how to implement effective policies to improve urban air quality.
R. Anthony Cox, Markus Ammann, John N. Crowley, Hartmut Herrmann, Michael E. Jenkin, V. Faye McNeill, Abdelwahid Mellouki, Jürgen Troe, and Timothy J. Wallington
Atmos. Chem. Phys., 20, 13497–13519, https://doi.org/10.5194/acp-20-13497-2020, https://doi.org/10.5194/acp-20-13497-2020, 2020
Short summary
Short summary
Criegee intermediates, formed from alkene–ozone reactions, play a potentially important role as tropospheric oxidants. Evaluated kinetic data are provided for reactions governing their formation and removal for use in atmospheric models. These include their formation from reactions of simple and complex alkenes and removal by decomposition and reaction with a number of atmospheric species (e.g. H2O, SO2). An overview of the tropospheric chemistry of Criegee intermediates is also provided.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Mike J. Newland, and Andrew R. Rickard
Atmos. Chem. Phys., 20, 12921–12937, https://doi.org/10.5194/acp-20-12921-2020, https://doi.org/10.5194/acp-20-12921-2020, 2020
Short summary
Short summary
Unsaturated organic compounds are emitted in large quantities from natural and human-influenced sources. Atmospheric removal occurs significantly by reaction with ozone, initiating reaction sequences forming free radicals and organic pollutants in the gaseous and particulate phases. Due to their very large number, it is impossible to study the reaction rate for every compound, and most have to be estimated. Updated and extended estimation methods are reported for use in atmospheric models.
James Weber, Scott Archer-Nicholls, Paul Griffiths, Torsten Berndt, Michael Jenkin, Hamish Gordon, Christoph Knote, and Alexander T. Archibald
Atmos. Chem. Phys., 20, 10889–10910, https://doi.org/10.5194/acp-20-10889-2020, https://doi.org/10.5194/acp-20-10889-2020, 2020
Short summary
Short summary
Highly oxygenated organic molecules (HOMs) are important for aerosol growth and new particle formation, particularly in air masses with less sulphuric acid. This new chemical mechanism reproduces measured [HOM] and [HOM precursors] and is concise enough for use in global climate models. The mechanism also reproduces the observed suppression of HOMs by isoprene, suggesting enhanced emissions may not necessarily lead to more aerosols. Greater HOM importance in the pre-industrial era is also shown.
Archit Mehra, Yuwei Wang, Jordan E. Krechmer, Andrew Lambe, Francesca Majluf, Melissa A. Morris, Michael Priestley, Thomas J. Bannan, Daniel J. Bryant, Kelly L. Pereira, Jacqueline F. Hamilton, Andrew R. Rickard, Mike J. Newland, Harald Stark, Philip Croteau, John T. Jayne, Douglas R. Worsnop, Manjula R. Canagaratna, Lin Wang, and Hugh Coe
Atmos. Chem. Phys., 20, 9783–9803, https://doi.org/10.5194/acp-20-9783-2020, https://doi.org/10.5194/acp-20-9783-2020, 2020
Short summary
Short summary
Aromatic volatile organic compounds (VOCs) emitted from anthropogenic activity are important for tropospheric ozone and secondary organic aerosol (SOA) formation. Here we present a detailed chemical characterisation of SOA from four C9-aromatic isomers and a polycyclic aromatic hydrocarbon (PAH). We identify and compare their oxidation products in the gas and particle phases, showing the different relative importance of oxidation pathways and proportions of highly oxygenated organic molecules.
Jacob T. Shaw, Andrew R. Rickard, Mike J. Newland, and Terry J. Dillon
Atmos. Chem. Phys., 20, 9725–9736, https://doi.org/10.5194/acp-20-9725-2020, https://doi.org/10.5194/acp-20-9725-2020, 2020
Short summary
Short summary
This work expands upon the recently developed multivariate relative rate technique, presented in Shaw et al. (2019), for the measurement of rates of reaction between aromatic and aliphatic volatile organic compounds (VOCs) and OH. Knowledge of the rates of such reactions are important for understanding air quality in urban environments. This work also provides a key validation of structure–activity relationship models, which provide a theoretical method for estimating OH + VOC kinetics.
Daniel J. Bryant, William J. Dixon, James R. Hopkins, Rachel E. Dunmore, Kelly L. Pereira, Marvin Shaw, Freya A. Squires, Thomas J. Bannan, Archit Mehra, Stephen D. Worrall, Asan Bacak, Hugh Coe, Carl J. Percival, Lisa K. Whalley, Dwayne E. Heard, Eloise J. Slater, Bin Ouyang, Tianqu Cui, Jason D. Surratt, Di Liu, Zongbo Shi, Roy Harrison, Yele Sun, Weiqi Xu, Alastair C. Lewis, James D. Lee, Andrew R. Rickard, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 20, 7531–7552, https://doi.org/10.5194/acp-20-7531-2020, https://doi.org/10.5194/acp-20-7531-2020, 2020
Short summary
Short summary
Using the chemical composition of offline filter samples, we report that a large share of oxidized organic aerosol in Beijing during summer is due to isoprene secondary organic aerosol (iSOA). iSOA organosulfates showed a strong correlation with the product of ozone and particulate sulfate. This highlights the role of both photochemistry and the availability of particulate sulfate in heterogeneous reactions and further demonstrates that iSOA formation is controlled by anthropogenic emissions.
Camille Mouchel-Vallon, Julia Lee-Taylor, Alma Hodzic, Paulo Artaxo, Bernard Aumont, Marie Camredon, David Gurarie, Jose-Luis Jimenez, Donald H. Lenschow, Scot T. Martin, Janaina Nascimento, John J. Orlando, Brett B. Palm, John E. Shilling, Manish Shrivastava, and Sasha Madronich
Atmos. Chem. Phys., 20, 5995–6014, https://doi.org/10.5194/acp-20-5995-2020, https://doi.org/10.5194/acp-20-5995-2020, 2020
Short summary
Short summary
The GoAmazon 2014/5 field campaign took place near the city of Manaus, Brazil, isolated in the Amazon rainforest, to study the impacts of urban pollution on natural air masses. We simulated this campaign with an extremely detailed organic chemistry model to understand how the city would affect the growth and composition of natural aerosol particles. Discrepancies between the model and the measurements indicate that the chemistry of naturally emitted organic compounds is still poorly understood.
Victor Lannuque, Florian Couvidat, Marie Camredon, Bernard Aumont, and Bertrand Bessagnet
Atmos. Chem. Phys., 20, 4905–4931, https://doi.org/10.5194/acp-20-4905-2020, https://doi.org/10.5194/acp-20-4905-2020, 2020
Short summary
Short summary
Large uncertainties remain in modeling secondary organic aerosol (SOA) and evolution and properties in air quality models. In this article, the recently developed VBS-GECKO parameterization for SOA formation has been implemented in the air quality model CHIMERE. Simulations have been driven to identify the main SOA sources and to evaluate the sensitivity of simulated SOA concentrations to (i) secondary organic compound properties and (ii) emissions from traffic and transportation sources.
Roberto Sommariva, Sam Cox, Chris Martin, Kasia Borońska, Jenny Young, Peter K. Jimack, Michael J. Pilling, Vasileios N. Matthaios, Beth S. Nelson, Mike J. Newland, Marios Panagi, William J. Bloss, Paul S. Monks, and Andrew R. Rickard
Geosci. Model Dev., 13, 169–183, https://doi.org/10.5194/gmd-13-169-2020, https://doi.org/10.5194/gmd-13-169-2020, 2020
Short summary
Short summary
This paper presents the AtChem software, which can be used to build box models for atmospheric chemistry studies. The software is designed to facilitate the use of one of the most important chemical mechanisms used by atmospheric scientists, the Master Chemical Mechanism. AtChem exists in two versions: an on-line application for laboratory studies and educational or outreach activities and an offline version for more complex models and batch simulations. AtChem is open source under MIT License.
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
Atmos. Chem. Phys., 19, 9209–9239, https://doi.org/10.5194/acp-19-9209-2019, https://doi.org/10.5194/acp-19-9209-2019, 2019
Short summary
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.
Zongbo Shi, Tuan Vu, Simone Kotthaus, Roy M. Harrison, Sue Grimmond, Siyao Yue, Tong Zhu, James Lee, Yiqun Han, Matthias Demuzere, Rachel E. Dunmore, Lujie Ren, Di Liu, Yuanlin Wang, Oliver Wild, James Allan, W. Joe Acton, Janet Barlow, Benjamin Barratt, David Beddows, William J. Bloss, Giulia Calzolai, David Carruthers, David C. Carslaw, Queenie Chan, Lia Chatzidiakou, Yang Chen, Leigh Crilley, Hugh Coe, Tie Dai, Ruth Doherty, Fengkui Duan, Pingqing Fu, Baozhu Ge, Maofa Ge, Daobo Guan, Jacqueline F. Hamilton, Kebin He, Mathew Heal, Dwayne Heard, C. Nicholas Hewitt, Michael Hollaway, Min Hu, Dongsheng Ji, Xujiang Jiang, Rod Jones, Markus Kalberer, Frank J. Kelly, Louisa Kramer, Ben Langford, Chun Lin, Alastair C. Lewis, Jie Li, Weijun Li, Huan Liu, Junfeng Liu, Miranda Loh, Keding Lu, Franco Lucarelli, Graham Mann, Gordon McFiggans, Mark R. Miller, Graham Mills, Paul Monk, Eiko Nemitz, Fionna O'Connor, Bin Ouyang, Paul I. Palmer, Carl Percival, Olalekan Popoola, Claire Reeves, Andrew R. Rickard, Longyi Shao, Guangyu Shi, Dominick Spracklen, David Stevenson, Yele Sun, Zhiwei Sun, Shu Tao, Shengrui Tong, Qingqing Wang, Wenhua Wang, Xinming Wang, Xuejun Wang, Zifang Wang, Lianfang Wei, Lisa Whalley, Xuefang Wu, Zhijun Wu, Pinhua Xie, Fumo Yang, Qiang Zhang, Yanli Zhang, Yuanhang Zhang, and Mei Zheng
Atmos. Chem. Phys., 19, 7519–7546, https://doi.org/10.5194/acp-19-7519-2019, https://doi.org/10.5194/acp-19-7519-2019, 2019
Short summary
Short summary
APHH-Beijing is a collaborative international research programme to study the sources, processes and health effects of air pollution in Beijing. This introduction to the special issue provides an overview of (i) the APHH-Beijing programme, (ii) the measurement and modelling activities performed as part of it and (iii) the air quality and meteorological conditions during joint intensive field campaigns as a core activity within APHH-Beijing.
Victor Lannuque, Marie Camredon, Florian Couvidat, Alma Hodzic, Richard Valorso, Sasha Madronich, Bertrand Bessagnet, and Bernard Aumont
Atmos. Chem. Phys., 18, 13411–13428, https://doi.org/10.5194/acp-18-13411-2018, https://doi.org/10.5194/acp-18-13411-2018, 2018
Short summary
Short summary
Large uncertainties remain in understanding the influence of atmospheric environmental conditions on secondary organic aerosol (SOA) formation, evolution and properties. In this article, the GECKO-A modelling tool has been used in a box model under various environmental conditions to (i) explore the sensitivity of SOA formation and properties to changes on physical and chemical conditions and (ii) develop a volatility-basis-set-type parameterization for air quality models.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9297–9328, https://doi.org/10.5194/acp-18-9297-2018, https://doi.org/10.5194/acp-18-9297-2018, 2018
Short summary
Short summary
Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9329–9349, https://doi.org/10.5194/acp-18-9329-2018, https://doi.org/10.5194/acp-18-9329-2018, 2018
Short summary
Short summary
Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
Mike J. Newland, Andrew R. Rickard, Tomás Sherwen, Mathew J. Evans, Luc Vereecken, Amalia Muñoz, Milagros Ródenas, and William J. Bloss
Atmos. Chem. Phys., 18, 6095–6120, https://doi.org/10.5194/acp-18-6095-2018, https://doi.org/10.5194/acp-18-6095-2018, 2018
Short summary
Short summary
Stabilised Criegee intermediates (SCIs) are formed in the reaction of alkenes with ozone, both of which are ubiquitous throughout the troposphere. We determine the fate and global distribution of SCI from monoterpene ozonolysis. One major fate of SCI is reaction with H2O, but for a fraction of SCIs, unimolecular reactions dominate. Concentrations of SCIs are high enough regionally to play a key role in the conversion of sulfur dioxide to aerosol, affecting air quality and climate.
Felix A. Mackenzie-Rae, Helen J. Wallis, Andrew R. Rickard, Kelly L. Pereira, Sandra M. Saunders, Xinming Wang, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 18, 4673–4693, https://doi.org/10.5194/acp-18-4673-2018, https://doi.org/10.5194/acp-18-4673-2018, 2018
Short summary
Short summary
Native to Australasia, the remarkable adaptability, rapid growth rates and high quality wood of eucalypt trees has led to them the most widely planted hardwood forest trees in the world. In contrast to boreal and tropical forests, there has been little study of aerosol formation in these regions. Here, we study the secondary organic aerosol formation from the very fast reaction of α-phellandrene, emitted from eucalypts, and identify key products and reaction pathways.
Jacob T. Shaw, Richard T. Lidster, Danny R. Cryer, Noelia Ramirez, Fiona C. Whiting, Graham A. Boustead, Lisa K. Whalley, Trevor Ingham, Andrew R. Rickard, Rachel E. Dunmore, Dwayne E. Heard, Ally C. Lewis, Lucy J. Carpenter, Jacqui F. Hamilton, and Terry J. Dillon
Atmos. Chem. Phys., 18, 4039–4054, https://doi.org/10.5194/acp-18-4039-2018, https://doi.org/10.5194/acp-18-4039-2018, 2018
Short summary
Short summary
The lifetime of a chemical in the atmosphere is largely governed by the rate of its reaction with the hydroxyl radical (OH). Measurements of rates for many of the thousands of identified volatile organic compounds (VOCs) have yet to be determined experimentally. We have developed a new technique for the rapid determination of gas-phase rate coefficients for the simultaneous reactions between multiple VOCs and OH. The method is tasted across a range of scenarios and is used to derive new values.
David O. Topping, James Allan, M. Rami Alfarra, and Bernard Aumont
Geosci. Model Dev., 10, 2365–2377, https://doi.org/10.5194/gmd-10-2365-2017, https://doi.org/10.5194/gmd-10-2365-2017, 2017
Short summary
Short summary
Our ability to model the chemical and thermodynamic processes that lead to secondary organic aerosol (SOA) formation is thought to be hampered by the complexity of the system. In this proof of concept study, the ability to train supervised methods to predict electron impact ionisation (EI) mass spectra for the AMS is evaluated to facilitate improved model evaluation. The study demonstrates the use of a methodology that would be improved with more training data and data from simple mixed systems.
Camille Mouchel-Vallon, Laurent Deguillaume, Anne Monod, Hélène Perroux, Clémence Rose, Giovanni Ghigo, Yoann Long, Maud Leriche, Bernard Aumont, Luc Patryl, Patrick Armand, and Nadine Chaumerliac
Geosci. Model Dev., 10, 1339–1362, https://doi.org/10.5194/gmd-10-1339-2017, https://doi.org/10.5194/gmd-10-1339-2017, 2017
Short summary
Short summary
The Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) describes oxidation of water-soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) (global rate constants and branching ratios for HO• abstraction and addition) and GROMHE SAR (Henry's law constants for undocumented species). It is coupled to the MCM gas phase mechanism and is included in a model using the DSMACC model and KPP to analyze experimental and field data.
Renee C. McVay, Xuan Zhang, Bernard Aumont, Richard Valorso, Marie Camredon, Yuyi S. La, Paul O. Wennberg, and John H. Seinfeld
Atmos. Chem. Phys., 16, 2785–2802, https://doi.org/10.5194/acp-16-2785-2016, https://doi.org/10.5194/acp-16-2785-2016, 2016
Short summary
Short summary
Secondary organic aerosol (SOA) affects climate change, human health, and cloud formation. We examine SOA formation from the biogenic hydrocarbon α-pinene and observe unexpected experimental results that run contrary to model predictions. Various processes are explored via modeling to rationalize the observations. The paper identifies the importance of further constraining via experiments various steps in the chemical mechanism in order to accurately predict SOA worldwide.
David Topping, Mark Barley, Michael K. Bane, Nicholas Higham, Bernard Aumont, Nicholas Dingle, and Gordon McFiggans
Geosci. Model Dev., 9, 899–914, https://doi.org/10.5194/gmd-9-899-2016, https://doi.org/10.5194/gmd-9-899-2016, 2016
Short summary
Short summary
In this paper we describe the development and application of a new web-based and open-source facility, UManSysProp (http://umansysprop .seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN activation potential.
Y. S. La, M. Camredon, P. J. Ziemann, R. Valorso, A. Matsunaga, V. Lannuque, J. Lee-Taylor, A. Hodzic, S. Madronich, and B. Aumont
Atmos. Chem. Phys., 16, 1417–1431, https://doi.org/10.5194/acp-16-1417-2016, https://doi.org/10.5194/acp-16-1417-2016, 2016
Short summary
Short summary
The potential impact of chamber walls on the loss of gaseous organic species and secondary organic aerosol (SOA) formation has been explored using the GECKO-A modeling tool, which explicitly represents SOA formation and gas-wall partitioning. The model was compared with 41 smog chamber experiments of SOA formation under OH oxidation of alkane and alkene serie. The organic vapor loss to the chamber walls is found to affect SOA yields as well as the composition of the gas and the particle phase.
M. E. Jenkin, J. C. Young, and A. R. Rickard
Atmos. Chem. Phys., 15, 11433–11459, https://doi.org/10.5194/acp-15-11433-2015, https://doi.org/10.5194/acp-15-11433-2015, 2015
Short summary
Short summary
Atmospheric isoprene oxidation has an important effect on the formation of pollutants such as ozone and particles. A reliable representation is an essential component of climate change/air quality models. Systematic updates to the detailed chemistry in the MCM are described, with reference to recently reported kinetic/mechanistic data. Results of box model calculations are used to illustrate the impacts of the updates, with particular focus on the key atmospheric cycles involving HOx and NOx.
R. E. Dunmore, J. R. Hopkins, R. T. Lidster, J. D. Lee, M. J. Evans, A. R. Rickard, A. C. Lewis, and J. F. Hamilton
Atmos. Chem. Phys., 15, 9983–9996, https://doi.org/10.5194/acp-15-9983-2015, https://doi.org/10.5194/acp-15-9983-2015, 2015
Short summary
Short summary
Technological shifts between fuel sources have had unexpected impacts on atmospheric composition and these significant changes can go undetected if source-specific monitoring infrastructure is not in place. We present chemically comprehensive, continuous measurements of organic compounds in a developed megacity (London), that show diesel-related hydrocarbons can dominate reactive carbon and ozone formation potential, highlighting a serious underestimation of this source in emission inventories.
M. J. Newland, A. R. Rickard, L. Vereecken, A. Muñoz, M. Ródenas, and W. J. Bloss
Atmos. Chem. Phys., 15, 9521–9536, https://doi.org/10.5194/acp-15-9521-2015, https://doi.org/10.5194/acp-15-9521-2015, 2015
Short summary
Short summary
Stabilised Criegee intermediates (SCIs) are formed through alkene-ozone reactions, which occur throughout the atmospheric boundary layer. Recent direct laboratory studies have shown that SCI react rapidly with SO2, NO2 and other trace gases, affecting air quality and climate. We present experimental data from the EUPHORE atmospheric simulation chamber, in which we determine the effects of the ozonolysis of isoprene, on the oxidation of SO2 as a function of H2O and dimethyl sulfide concentration.
A. Hodzic, S. Madronich, P. S. Kasibhatla, G. Tyndall, B. Aumont, J. L. Jimenez, J. Lee-Taylor, and J. Orlando
Atmos. Chem. Phys., 15, 9253–9269, https://doi.org/10.5194/acp-15-9253-2015, https://doi.org/10.5194/acp-15-9253-2015, 2015
Short summary
Short summary
Our study combines process and global chemistry modeling to investigate the potential effect of gas- and particle-phase organic photolysis reactions on the formation and lifetime of secondary organic aerosols (SOAs). Photolysis of the oxidation intermediates that partition between gas and particle phases to form SOA is not included in 3D models. Our results suggest that exposure to UV light can suppress the formation of SOA or even lead to its substantial loss (comparable to wet deposition).
K. P. Wyche, P. S. Monks, K. L. Smallbone, J. F. Hamilton, M. R. Alfarra, A. R. Rickard, G. B. McFiggans, M. E. Jenkin, W. J. Bloss, A. C. Ryan, C. N. Hewitt, and A. R. MacKenzie
Atmos. Chem. Phys., 15, 8077–8100, https://doi.org/10.5194/acp-15-8077-2015, https://doi.org/10.5194/acp-15-8077-2015, 2015
Short summary
Short summary
This paper describes a new ensemble methodology for the statistical analysis of atmospheric gas- & particle-phase composition data sets. The methodology reduces the huge amount of data derived from many chamber experiments to show that organic reactivity & resultant particle formation can be mapped into unique clusters in statistical space. The model generated is used to map more realistic plant mesocosm oxidation data, the projection of which gives insight into reactive pathways & precursors.
O. J. Squire, A. T. Archibald, P. T. Griffiths, M. E. Jenkin, D. Smith, and J. A. Pyle
Atmos. Chem. Phys., 15, 5123–5143, https://doi.org/10.5194/acp-15-5123-2015, https://doi.org/10.5194/acp-15-5123-2015, 2015
C. Denjean, P. Formenti, B. Picquet-Varrault, M. Camredon, E. Pangui, P. Zapf, Y. Katrib, C. Giorio, A. Tapparo, B. Temime-Roussel, A. Monod, B. Aumont, and J. F. Doussin
Atmos. Chem. Phys., 15, 883–897, https://doi.org/10.5194/acp-15-883-2015, https://doi.org/10.5194/acp-15-883-2015, 2015
J. Lee-Taylor, A. Hodzic, S. Madronich, B. Aumont, M. Camredon, and R. Valorso
Atmos. Chem. Phys., 15, 595–615, https://doi.org/10.5194/acp-15-595-2015, https://doi.org/10.5194/acp-15-595-2015, 2015
J. W. Taylor, J. D. Allan, G. Allen, H. Coe, P. I. Williams, M. J. Flynn, M. Le Breton, J. B. A. Muller, C. J. Percival, D. Oram, G. Forster, J. D. Lee, A. R. Rickard, M. Parrington, and P. I. Palmer
Atmos. Chem. Phys., 14, 13755–13771, https://doi.org/10.5194/acp-14-13755-2014, https://doi.org/10.5194/acp-14-13755-2014, 2014
Short summary
Short summary
We present a case study of BC wet removal by examining aerosol properties in three biomass burning plumes, one of which passed through a precipitating cloud. Nucleation scavenging preferentially removed the largest and most coated BC-containing particles. Calculated single-scattering albedo (SSA) showed little variation, as a large number of non-BC particles were also present in the precipitation-affected plume.
R. T. Lidster, J. F. Hamilton, J. D. Lee, A. C. Lewis, J. R. Hopkins, S. Punjabi, A. R. Rickard, and J. C. Young
Atmos. Chem. Phys., 14, 6677–6693, https://doi.org/10.5194/acp-14-6677-2014, https://doi.org/10.5194/acp-14-6677-2014, 2014
K. L. Pereira, J. F. Hamilton, A. R. Rickard, W. J. Bloss, M. S. Alam, M. Camredon, A. Muñoz, M. Vázquez, E. Borrás, and M. Ródenas
Atmos. Chem. Phys., 14, 5349–5368, https://doi.org/10.5194/acp-14-5349-2014, https://doi.org/10.5194/acp-14-5349-2014, 2014
V. Michoud, A. Colomb, A. Borbon, K. Miet, M. Beekmann, M. Camredon, B. Aumont, S. Perrier, P. Zapf, G. Siour, W. Ait-Helal, C. Afif, A. Kukui, M. Furger, J. C. Dupont, M. Haeffelin, and J. F. Doussin
Atmos. Chem. Phys., 14, 2805–2822, https://doi.org/10.5194/acp-14-2805-2014, https://doi.org/10.5194/acp-14-2805-2014, 2014
X. Pang, A. C. Lewis, A. R. Rickard, M. T. Baeza-Romero, T. J. Adams, S. M. Ball, M. J. S. Daniels, I. C. A. Goodall, P. S. Monks, S. Peppe, M. Ródenas García, P. Sánchez, and A. Muñoz
Atmos. Meas. Tech., 7, 373–389, https://doi.org/10.5194/amt-7-373-2014, https://doi.org/10.5194/amt-7-373-2014, 2014
M. Ammann, R. A. Cox, J. N. Crowley, M. E. Jenkin, A. Mellouki, M. J. Rossi, J. Troe, and T. J. Wallington
Atmos. Chem. Phys., 13, 8045–8228, https://doi.org/10.5194/acp-13-8045-2013, https://doi.org/10.5194/acp-13-8045-2013, 2013
M. Parrington, P. I. Palmer, A. C. Lewis, J. D. Lee, A. R. Rickard, P. Di Carlo, J. W. Taylor, J. R. Hopkins, S. Punjabi, D. E. Oram, G. Forster, E. Aruffo, S. J. Moller, S. J.-B. Bauguitte, J. D. Allan, H. Coe, and R. J. Leigh
Atmos. Chem. Phys., 13, 7321–7341, https://doi.org/10.5194/acp-13-7321-2013, https://doi.org/10.5194/acp-13-7321-2013, 2013
P. I. Palmer, M. Parrington, J. D. Lee, A. C. Lewis, A. R. Rickard, P. F. Bernath, T. J. Duck, D. L. Waugh, D. W. Tarasick, S. Andrews, E. Aruffo, L. J. Bailey, E. Barrett, S. J.-B. Bauguitte, K. R. Curry, P. Di Carlo, L. Chisholm, L. Dan, G. Forster, J. E. Franklin, M. D. Gibson, D. Griffin, D. Helmig, J. R. Hopkins, J. T. Hopper, M. E. Jenkin, D. Kindred, J. Kliever, M. Le Breton, S. Matthiesen, M. Maurice, S. Moller, D. P. Moore, D. E. Oram, S. J. O'Shea, R. C. Owen, C. M. L. S. Pagniello, S. Pawson, C. J. Percival, J. R. Pierce, S. Punjabi, R. M. Purvis, J. J. Remedios, K. M. Rotermund, K. M. Sakamoto, A. M. da Silva, K. B. Strawbridge, K. Strong, J. Taylor, R. Trigwell, K. A. Tereszchuk, K. A. Walker, D. Weaver, C. Whaley, and J. C. Young
Atmos. Chem. Phys., 13, 6239–6261, https://doi.org/10.5194/acp-13-6239-2013, https://doi.org/10.5194/acp-13-6239-2013, 2013
C. Mouchel-Vallon, P. Bräuer, M. Camredon, R. Valorso, S. Madronich, H. Herrmann, and B. Aumont
Atmos. Chem. Phys., 13, 1023–1037, https://doi.org/10.5194/acp-13-1023-2013, https://doi.org/10.5194/acp-13-1023-2013, 2013
A. C. Lewis, M. J. Evans, J. R. Hopkins, S. Punjabi, K. A. Read, R. M. Purvis, S. J. Andrews, S. J. Moller, L. J. Carpenter, J. D. Lee, A. R. Rickard, P. I. Palmer, and M. Parrington
Atmos. Chem. Phys., 13, 851–867, https://doi.org/10.5194/acp-13-851-2013, https://doi.org/10.5194/acp-13-851-2013, 2013
V. Michoud, A. Kukui, M. Camredon, A. Colomb, A. Borbon, K. Miet, B. Aumont, M. Beekmann, R. Durand-Jolibois, S. Perrier, P. Zapf, G. Siour, W. Ait-Helal, N. Locoge, S. Sauvage, C. Afif, V. Gros, M. Furger, G. Ancellet, and J. F. Doussin
Atmos. Chem. Phys., 12, 11951–11974, https://doi.org/10.5194/acp-12-11951-2012, https://doi.org/10.5194/acp-12-11951-2012, 2012
Related subject area
Subject: Gases | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
Revealing the significant acceleration of hydrofluorocarbon (HFC) emissions in eastern Asia through long-term atmospheric observations
Interpreting Geostationary Environment Monitoring Spectrometer (GEMS) geostationary satellite observations of the diurnal variation in nitrogen dioxide (NO2) over East Asia
An intercomparison of satellite, airborne, and ground-level observations with WRF–CAMx simulations of NO2 columns over Houston, Texas, during the September 2021 TRACER-AQ campaign
Interannual variability of summertime formaldehyde (HCHO) vertical column density and its main drivers at northern high latitudes
The impact of multi-decadal changes in VOC speciation on urban ozone chemistry: a case study in Birmingham, United Kingdom
Technical note: Challenges in detecting free tropospheric ozone trends in a sparsely sampled environment
Combined assimilation of NOAA surface and MIPAS satellite observations to constrain the global budget of carbonyl sulfide
The impact of gaseous degradation on the gas–particle partitioning of methylated polycyclic aromatic hydrocarbons
Technical note: An assessment of the performance of statistical bias correction techniques for global chemistry–climate model surface ozone fields
A better representation of volatile organic compound chemistry in WRF-Chem and its impact on ozone over Los Angeles
High-resolution US methane emissions inferred from an inversion of 2019 TROPOMI satellite data: contributions from individual states, urban areas, and landfills
Summertime tropospheric ozone source apportionment study in the Madrid region (Spain)
CO anthropogenic emissions in Europe from 2011 to 2021: insights from Measurement of Pollution in the Troposphere (MOPITT) satellite data
Constraining long-term NOx emissions over the United States and Europe using nitrate wet deposition monitoring networks
Analysis of an intense O3 pollution episode on the Atlantic coast of the Iberian Peninsula using photochemical modeling: characterization of transport pathways and accumulation processes
Atmospheric oxygen as a tracer for fossil fuel carbon dioxide: a sensitivity study in the UK
MIXv2: a long-term mosaic emission inventory for Asia (2010–2017)
Organosulfate produced from consumption of SO3 speeds up sulfuric acid–dimethylamine atmospheric nucleation
Contribution of expanded marine sulfur chemistry to the seasonal variability of dimethyl sulfide oxidation products and size-resolved sulfate aerosol
Development of a detailed gaseous oxidation scheme of naphthalene for SOA formation and speciation
Spatial disparities of ozone pollution in the Sichuan Basin spurred by extreme, hot weather
Global impacts of aviation on air quality evaluated at high resolution
Enhancing Long-Term Trend Simulation of Global Tropospheric OH and Its Drivers from 2005–2019: A Synergistic Integration of Model Simulations and Satellite Observations
Large contribution of soil emissions to the atmospheric nitrogen budget and their impacts on air quality and temperature rise in North China
Bias correction of OMI HCHO columns based on FTIR and aircraft measurements and impact on top-down emission estimates
Intercomparison of GEOS-Chem and CAM-chem tropospheric oxidant chemistry within the Community Earth System Model version 2 (CESM2)
Investigation of the renewed methane growth post-2007 with high-resolution 3-D variational inverse modeling and isotopic constraints
NOx emissions in France in 2019–2021 as estimated by the high spatial resolution assimilation of TROPOMI NO2 observations
Estimating NOx emissions of stack plumes using a high-resolution atmospheric chemistry model and satellite-derived NO2 columns
Revisiting day-of-week ozone patterns in an era of evolving US air quality
Changes in South American Surface Ozone Trends: Exploring the Influences of Precursors and Extreme Events
Air quality and radiative impacts of downward-propagating sudden stratospheric warmings (SSWs)
Estimation of the atmospheric hydroxyl radical oxidative capacity using multiple hydrofluorocarbons (HFCs)
Investigating the differences in calculating global mean surface CO2 abundance: the impact of analysis methodologies and site selection
Meteorological characteristics of extreme ozone pollution events in China and their future predictions
Evaluating modelled tropospheric columns of CH4, CO, and O3 in the Arctic using ground-based Fourier transform infrared (FTIR) measurements
Evaluation of modelled versus observed NMVOC compounds at EMEP sites in Europe
The high-resolution Global Aviation emissions Inventory based on ADS-B (GAIA) for 2019–2021
Zonal variability of methane trends derived from satellite data
Weekly derived top-down volatile-organic-compound fluxes over Europe from TROPOMI HCHO data from 2018 to 2021
Current status of model predictions of volatile organic compounds and impacts on surface ozone predictions during summer in China
Utility of Geostationary Lightning Mapper-derived lightning NO emission estimates in air quality modeling studies
Constraint of non-methane volatile organic compound emissions with TROPOMI HCHO observations and its impact on summertime surface ozone simulation over China
The suitability of atmospheric oxygen measurements to constrain western European fossil-fuel CO2 emissions and their trends
Identifying decadal trends in deweathered concentrations of criteria air pollutants in Canadian urban atmospheres with machine learning approaches
Future tropospheric ozone budget and distribution over east Asia under a net-zero scenario
Why Did Ozone Concentrations Increase During Shanghai’s Static Management? A Statistical and Radical Chemistry Perspective
Comprehensive multiphase chlorine chemistry in the box model CAABA/MECCA: implications for atmospheric oxidative capacity
Insights into soil NO emissions and the contribution to surface ozone formation in China
Development, intercomparison, and evaluation of an improved mechanism for the oxidation of dimethyl sulfide in the UKCA model
Haklim Choi, Alison L. Redington, Hyeri Park, Jooil Kim, Rona L. Thompson, Jens Mühle, Peter K. Salameh, Christina M. Harth, Ray F. Weiss, Alistair J. Manning, and Sunyoung Park
Atmos. Chem. Phys., 24, 7309–7330, https://doi.org/10.5194/acp-24-7309-2024, https://doi.org/10.5194/acp-24-7309-2024, 2024
Short summary
Short summary
We analyzed with an inversion model the atmospheric abundance of hydrofluorocarbons (HFCs), potent greenhouse gases, from 2008 to 2020 at Gosan station in South Korea and revealed a significant increase in emissions, especially from eastern China and Japan. This increase contradicts reported data, underscoring the need for accurate monitoring and reporting. Our findings are crucial for understanding and managing global HFCs emissions, highlighting the importance of efforts to reduce HFCs.
Laura Hyesung Yang, Daniel J. Jacob, Ruijun Dang, Yujin J. Oak, Haipeng Lin, Jhoon Kim, Shixian Zhai, Nadia K. Colombi, Drew C. Pendergrass, Ellie Beaudry, Viral Shah, Xu Feng, Robert M. Yantosca, Heesung Chong, Junsung Park, Hanlim Lee, Won-Jin Lee, Soontae Kim, Eunhye Kim, Katherine R. Travis, James H. Crawford, and Hong Liao
Atmos. Chem. Phys., 24, 7027–7039, https://doi.org/10.5194/acp-24-7027-2024, https://doi.org/10.5194/acp-24-7027-2024, 2024
Short summary
Short summary
The Geostationary Environment Monitoring Spectrometer (GEMS) provides hourly measurements of NO2. We use the chemical transport model to find how emissions, chemistry, and transport drive the changes in NO2 observed by GEMS at different times of the day. In winter, the chemistry plays a minor role, and high daytime emissions dominate the diurnal variation in NO2, balanced by transport. In summer, emissions, chemistry, and transport play an important role in shaping the diurnal variation in NO2.
M. Omar Nawaz, Jeremiah Johnson, Greg Yarwood, Benjamin de Foy, Laura Judd, and Daniel L. Goldberg
Atmos. Chem. Phys., 24, 6719–6741, https://doi.org/10.5194/acp-24-6719-2024, https://doi.org/10.5194/acp-24-6719-2024, 2024
Short summary
Short summary
NO2 is a gas with implications for air pollution. A campaign conducted in Houston provided an opportunity to compare NO2 from different instruments and a model. Aircraft and satellite observations agreed well with measurements on the ground; however, the latter estimated lower values. We find that model-simulated NO2 was lower than observations, especially downtown, suggesting that NO2 sources associated with the urban core of Houston, such as vehicle emissions, may be underestimated.
Tianlang Zhao, Jingqiu Mao, Zolal Ayazpour, Gonzalo González Abad, Caroline R. Nowlan, and Yiqi Zheng
Atmos. Chem. Phys., 24, 6105–6121, https://doi.org/10.5194/acp-24-6105-2024, https://doi.org/10.5194/acp-24-6105-2024, 2024
Short summary
Short summary
HCHO variability is a key tracer in understanding VOC emissions in response to climate change. We investigate the role of methane oxidation and biogenic and wildfire emissions in HCHO interannual variability over northern high latitudes in summer, emphasizing wildfires as a key driver of HCHO interannual variability in Alaska, Siberia and northern Canada using satellite HCHO and SIF retrievals and then GEOS-Chem model. We show SIF is a tool to understand biogenic HCHO variability in this region.
Jianghao Li, Alastair C. Lewis, Jim R. Hopkins, Stephen J. Andrews, Tim Murrells, Neil Passant, Ben Richmond, Siqi Hou, William J. Bloss, Roy M. Harrison, and Zongbo Shi
Atmos. Chem. Phys., 24, 6219–6231, https://doi.org/10.5194/acp-24-6219-2024, https://doi.org/10.5194/acp-24-6219-2024, 2024
Short summary
Short summary
A summertime ozone event at an urban site in Birmingham is sensitive to volatile organic compounds (VOCs) – particularly those of oxygenated VOCs. The roles of anthropogenic VOC sources in urban ozone chemistry are examined by integrating the 1990–2019 national atmospheric emission inventory into model scenarios. Road transport remains the most powerful means of further reducing ozone in this case study, but the benefits may be offset if solvent emissions of VOCs continue to increase.
Kai-Lan Chang, Owen R. Cooper, Audrey Gaudel, Irina Petropavlovskikh, Peter Effertz, Gary Morris, and Brian C. McDonald
Atmos. Chem. Phys., 24, 6197–6218, https://doi.org/10.5194/acp-24-6197-2024, https://doi.org/10.5194/acp-24-6197-2024, 2024
Short summary
Short summary
A great majority of observational trend studies of free tropospheric ozone use sparsely sampled ozonesonde and aircraft measurements as reference data sets. A ubiquitous assumption is that trends are accurate and reliable so long as long-term records are available. We show that sampling bias due to sparse samples can persistently reduce the trend accuracy, and we highlight the importance of maintaining adequate frequency and continuity of observations.
Jin Ma, Linda M. J. Kooijmans, Norbert Glatthor, Stephen A. Montzka, Marc von Hobe, Thomas Röckmann, and Maarten C. Krol
Atmos. Chem. Phys., 24, 6047–6070, https://doi.org/10.5194/acp-24-6047-2024, https://doi.org/10.5194/acp-24-6047-2024, 2024
Short summary
Short summary
The global budget of atmospheric COS can be optimised by inverse modelling using TM5-4DVAR, with the co-constraints of NOAA surface observations and MIPAS satellite data. We found reduced COS biosphere uptake from inversions and improved land and ocean separation using MIPAS satellite data assimilation. Further improvements are expected from better quantification of COS ocean and biosphere fluxes.
Fu-Jie Zhu, Zi-Feng Zhang, Li-Yan Liu, Pu-Fei Yang, Peng-Tuan Hu, Geng-Bo Ren, Meng Qin, and Wan-Li Ma
Atmos. Chem. Phys., 24, 6095–6103, https://doi.org/10.5194/acp-24-6095-2024, https://doi.org/10.5194/acp-24-6095-2024, 2024
Short summary
Short summary
Gas–particle (G–P) partitioning is an important atmospheric behavior for semi-volatile organic compounds (SVOCs). Diurnal variation in G–P partitioning of methylated polycyclic aromatic hydrocarbons (Me-PAHs) demonstrates the possible influence of gaseous degradation; the enhancement of gaseous degradation (1.10–5.58 times) on G–P partitioning is verified by a steady-state G–P partitioning model. The effect of gaseous degradation on G–P partitioning of (especially light) SVOCs is important.
Christoph Staehle, Harald E. Rieder, Arlene M. Fiore, and Jordan L. Schnell
Atmos. Chem. Phys., 24, 5953–5969, https://doi.org/10.5194/acp-24-5953-2024, https://doi.org/10.5194/acp-24-5953-2024, 2024
Short summary
Short summary
Chemistry–climate models show biases compared to surface ozone observations and thus require bias correction for impact studies and the assessment of air quality changes. We compare the performance of commonly used correction techniques for model outputs available via CMIP6. While all methods can reduce model biases, better results are obtained from more complex approaches. Thus, our study suggests broader use of these techniques in studies seeking to inform air quality management and policy.
Qindan Zhu, Rebecca H. Schwantes, Matthew Coggon, Colin Harkins, Jordan Schnell, Jian He, Havala O. T. Pye, Meng Li, Barry Baker, Zachary Moon, Ravan Ahmadov, Eva Y. Pfannerstill, Bryan Place, Paul Wooldridge, Benjamin C. Schulze, Caleb Arata, Anthony Bucholtz, John H. Seinfeld, Carsten Warneke, Chelsea E. Stockwell, Lu Xu, Kristen Zuraski, Michael A. Robinson, J. Andrew Neuman, Patrick R. Veres, Jeff Peischl, Steven S. Brown, Allen H. Goldstein, Ronald C. Cohen, and Brian C. McDonald
Atmos. Chem. Phys., 24, 5265–5286, https://doi.org/10.5194/acp-24-5265-2024, https://doi.org/10.5194/acp-24-5265-2024, 2024
Short summary
Short summary
Volatile organic compounds (VOCs) fuel the production of air pollutants like ozone and particulate matter. The representation of VOC chemistry remains challenging due to its complexity in speciation and reactions. Here, we develop a chemical mechanism, RACM2B-VCP, that better represents VOC chemistry in urban areas such as Los Angeles. We also discuss the contribution of VOCs emitted from volatile chemical products and other anthropogenic sources to total VOC reactivity and O3.
Hannah Nesser, Daniel J. Jacob, Joannes D. Maasakkers, Alba Lorente, Zichong Chen, Xiao Lu, Lu Shen, Zhen Qu, Melissa P. Sulprizio, Margaux Winter, Shuang Ma, A. Anthony Bloom, John R. Worden, Robert N. Stavins, and Cynthia A. Randles
Atmos. Chem. Phys., 24, 5069–5091, https://doi.org/10.5194/acp-24-5069-2024, https://doi.org/10.5194/acp-24-5069-2024, 2024
Short summary
Short summary
We quantify 2019 methane emissions in the contiguous US (CONUS) at a ≈ 25 km × 25 km resolution using satellite methane observations. We find a 13 % upward correction to the 2023 US Environmental Protection Agency (EPA) Greenhouse Gas Emissions Inventory (GHGI) for 2019, with large corrections to individual states, urban areas, and landfills. This may present a challenge for US climate policies and goals, many of which target significant reductions in methane emissions.
David de la Paz, Rafael Borge, Juan Manuel de Andrés, Luis Tovar, Golam Sarwar, and Sergey L. Napelenok
Atmos. Chem. Phys., 24, 4949–4972, https://doi.org/10.5194/acp-24-4949-2024, https://doi.org/10.5194/acp-24-4949-2024, 2024
Short summary
Short summary
This source apportionment modeling study shows that around 70 % of ground-level O3 in Madrid (Spain) is transported from other regions. Nonetheless, emissions from local sources, mainly road traffic, play a significant role, especially under atmospheric stagnation. Local measures during those conditions may be able to reduce O3 peaks by up to 30 % and, thus, lessen impacts from high-O3 episodes in the Madrid metropolitan area.
Audrey Fortems-Cheiney, Gregoire Broquet, Elise Potier, Robin Plauchu, Antoine Berchet, Isabelle Pison, Hugo Denier van der Gon, and Stijn Dellaert
Atmos. Chem. Phys., 24, 4635–4649, https://doi.org/10.5194/acp-24-4635-2024, https://doi.org/10.5194/acp-24-4635-2024, 2024
Short summary
Short summary
We have estimated the carbon monixide (CO) European emissions from satellite observations of the MOPITT instrument at the relatively high resolution of 0.5° for a period of over 10 years from 2011 to 2021. The analysis of the inversion results reveals the challenges associated with the inversion of CO emissions at the regional scale over Europe.
Amy Christiansen, Loretta J. Mickley, and Lu Hu
Atmos. Chem. Phys., 24, 4569–4589, https://doi.org/10.5194/acp-24-4569-2024, https://doi.org/10.5194/acp-24-4569-2024, 2024
Short summary
Short summary
In this work, we provide an additional constraint on emissions and trends of nitrogen oxides using nitrate wet deposition (NWD) fluxes over the United States and Europe from 1980–2020. We find that NWD measurements constrain total NOx emissions well. We also find evidence of NOx emission overestimates in both domains, but especially over Europe, where NOx emissions are overestimated by a factor of 2. Reducing NOx emissions over Europe improves model representation of ozone at the surface.
Eduardo Torre-Pascual, Gotzon Gangoiti, Ana Rodríguez-García, Estibaliz Sáez de Cámara, Joana Ferreira, Carla Gama, María Carmen Gómez, Iñaki Zuazo, Jose Antonio García, and Maite de Blas
Atmos. Chem. Phys., 24, 4305–4329, https://doi.org/10.5194/acp-24-4305-2024, https://doi.org/10.5194/acp-24-4305-2024, 2024
Short summary
Short summary
We present an analysis of an intense air pollution episode of tropospheric ozone (O3) along the Atlantic coast of the Iberian Peninsula, incorporating both measured and simulated parameters. Our study extends beyond surface-level factors to include altitude-related parameters. These episodes stem from upper-atmosphere O3 accumulation in preceding days, transported to surface layers, causing rapid O3 concentration increase.
Hannah Chawner, Eric Saboya, Karina E. Adcock, Tim Arnold, Yuri Artioli, Caroline Dylag, Grant L. Forster, Anita Ganesan, Heather Graven, Gennadi Lessin, Peter Levy, Ingrid T. Luijkx, Alistair Manning, Penelope A. Pickers, Chris Rennick, Christian Rödenbeck, and Matthew Rigby
Atmos. Chem. Phys., 24, 4231–4252, https://doi.org/10.5194/acp-24-4231-2024, https://doi.org/10.5194/acp-24-4231-2024, 2024
Short summary
Short summary
The quantity of atmospheric potential oxygen (APO), derived from coincident measurements of carbon dioxide (CO2) and oxygen (O2), has been proposed as a tracer for fossil fuel CO2 emissions. In this model sensitivity study, we examine the use of APO for this purpose in the UK and compare our model to observations. We find that our model simulations are most sensitive to uncertainties relating to ocean fluxes and boundary conditions.
Meng Li, Junichi Kurokawa, Qiang Zhang, Jung-Hun Woo, Tazuko Morikawa, Satoru Chatani, Zifeng Lu, Yu Song, Guannan Geng, Hanwen Hu, Jinseok Kim, Owen R. Cooper, and Brian C. McDonald
Atmos. Chem. Phys., 24, 3925–3952, https://doi.org/10.5194/acp-24-3925-2024, https://doi.org/10.5194/acp-24-3925-2024, 2024
Short summary
Short summary
In this work, we developed MIXv2, a mosaic Asian emission inventory for 2010–2017. With high spatial (0.1°) and monthly temporal resolution, MIXv2 integrates anthropogenic and open biomass burning emissions across seven sectors following a mosaic methodology. It provides CO2 emissions data alongside nine key pollutants and three chemical mechanisms. Our publicly accessible gridded monthly emissions data can facilitate long-term atmospheric and climate model analyses.
Xiaomeng Zhang, Yongjian Lian, Shendong Tan, and Shi Yin
Atmos. Chem. Phys., 24, 3593–3612, https://doi.org/10.5194/acp-24-3593-2024, https://doi.org/10.5194/acp-24-3593-2024, 2024
Short summary
Short summary
Atmospheric new particle formation (NPF) has a significant influence on the global climate, local air quality and human health. Using a combination of quantum chemical calculations and kinetics modeling, we find that thhe gas-phase organosulfate produced from consumption of SO3 can significantly enhance SA–DMA nucleation in the polluted boundary layer, resulting in non-negligible contributions to NPF. Our findings provide important insights into organic sulfur in atmospheric aerosol formation.
Linia Tashmim, William C. Porter, Qianjie Chen, Becky Alexander, Charles H. Fite, Christopher D. Holmes, Jeffrey R. Pierce, Betty Croft, and Sakiko Ishino
Atmos. Chem. Phys., 24, 3379–3403, https://doi.org/10.5194/acp-24-3379-2024, https://doi.org/10.5194/acp-24-3379-2024, 2024
Short summary
Short summary
Dimethyl sulfide (DMS) is mostly emitted from ocean surfaces and represents the largest natural source of sulfur for the atmosphere. Once in the atmosphere, DMS forms stable oxidation products such as SO2 and H2SO4, which can subsequently contribute to airborne particle formation and growth. In this study, we update the DMS oxidation mechanism in the chemical transport model GEOS-Chem and describe resulting changes in particle growth as well as the overall global sulfur budget.
Victor Lannuque and Karine Sartelet
EGUsphere, https://doi.org/10.5194/egusphere-2024-711, https://doi.org/10.5194/egusphere-2024-711, 2024
Short summary
Short summary
Large uncertainties remain in understanding secondary organic aerosol (SOA) formation and speciation from naphthalene oxidation. This study details the development of the first near-explicit chemical scheme for naphthalene oxidation by OH including kinetic and mechanistic data and able to reproduce most of the experimentally identified products in both gas and particle phases.
Nan Wang, Yunsong Du, Dongyang Chen, Haiyan Meng, Xi Chen, Li Zhou, Guangming Shi, Yu Zhan, Miao Feng, Wei Li, Mulan Chen, Zhenliang Li, and Fumo Yang
Atmos. Chem. Phys., 24, 3029–3042, https://doi.org/10.5194/acp-24-3029-2024, https://doi.org/10.5194/acp-24-3029-2024, 2024
Short summary
Short summary
In the scorching August 2022 heatwave, China's Sichuan Basin saw a stark contrast in ozone (O3) levels between Chengdu and Chongqing. The regional disparities were studied considering meteorology, precursors, photochemistry, and transportation. The study highlighted the importance of tailored pollution control measures and underlined the necessity for region-specific strategies to combat O3 pollution on a regional scale.
Sebastian D. Eastham, Guillaume P. Chossière, Raymond L. Speth, Daniel J. Jacob, and Steven R. H. Barrett
Atmos. Chem. Phys., 24, 2687–2703, https://doi.org/10.5194/acp-24-2687-2024, https://doi.org/10.5194/acp-24-2687-2024, 2024
Short summary
Short summary
Emissions from aircraft are known to cause air quality impacts worldwide, but the scale and mechanisms of this impact are not well understood. This work uses high-resolution computational modeling of the atmosphere to show that air pollution changes from aviation are mostly the result of emissions during cruise (high-altitude) operations, that these impacts are related to how much non-aviation pollution is present, and that prior regional assessments have underestimated these impacts.
Amir H. Souri, Bryan N. Duncan, Sarah A. Strode, Daniel C. Anderson, Michael E. Manyin, Junhua Liu, Luke D. Oman, Zhen Zhang, and Brad Weir
EGUsphere, https://doi.org/10.5194/egusphere-2024-410, https://doi.org/10.5194/egusphere-2024-410, 2024
Short summary
Short summary
We explore a new method to make use of the wealth of information obtained from satellite observations of Aura OMI NO2, HCHO, along with MERRA2 reanalysis in NASA’s GEOS model equipped with an efficient tropospheric OH (TOH) estimator to enhance the representation of TOH spatial distribution and its long-term trends. This new framework helps us pinpoint regional inaccuracies in TOH and differentiate between established prior knowledge and newly acquired information from satellites on TOH trends.
Tong Sha, Siyu Yang, Qingcai Chen, Liangqing Li, Xiaoyan Ma, Yan-Lin Zhang, Zhaozhong Feng, K. Folkert Boersma, and Jun Wang
EGUsphere, https://doi.org/10.5194/egusphere-2024-359, https://doi.org/10.5194/egusphere-2024-359, 2024
Short summary
Short summary
By using an updated soil reactive nitrogen emission scheme in the UI-WRF-Chem model, we investigate the underappreciated role of soil NO and HONO (Nr) emissions on air quality and temperature rise in North China. The significant contributions of soil Nr emissions to O3 and secondary pollutants, exceeding the effects of soil NOx or HONO emission alone. And soil Nr emissions play an important role in mitigating O3 pollution and addressing climate change.
Jean-François Müller, Trissevgeni Stavrakou, Glenn-Michael Oomen, Beata Opacka, Isabelle De Smedt, Alex Guenther, Corinne Vigouroux, Bavo Langerock, Carlos Augusto Bauer Aquino, Michel Grutter, James Hannigan, Frank Hase, Rigel Kivi, Erik Lutsch, Emmanuel Mahieu, Maria Makarova, Jean-Marc Metzger, Isamu Morino, Isao Murata, Tomoo Nagahama, Justus Notholt, Ivan Ortega, Mathias Palm, Amelie Röhling, Wolfgang Stremme, Kimberly Strong, Ralf Sussmann, Yao Té, and Alan Fried
Atmos. Chem. Phys., 24, 2207–2237, https://doi.org/10.5194/acp-24-2207-2024, https://doi.org/10.5194/acp-24-2207-2024, 2024
Short summary
Short summary
Formaldehyde observations from satellites can be used to constrain the emissions of volatile organic compounds, but those observations have biases. Using an atmospheric model, aircraft and ground-based remote sensing data, we quantify these biases, propose a correction to the data, and assess the consequence of this correction for the evaluation of emissions.
Haipeng Lin, Louisa K. Emmons, Elizabeth W. Lundgren, Laura Hyesung Yang, Xu Feng, Ruijun Dang, Shixian Zhai, Yunxiao Tang, Makoto M. Kelp, Nadia K. Colombi, Sebastian D. Eastham, Thibaud M. Fritz, and Daniel J. Jacob
EGUsphere, https://doi.org/10.5194/egusphere-2024-470, https://doi.org/10.5194/egusphere-2024-470, 2024
Short summary
Short summary
Tropospheric ozone is a major air pollutant, greenhouse gas, and a major indicator of model skill. Global atmospheric chemistry models show large differences in simulations of tropospheric ozone but isolating sources of differences is complicated by different model environments. By implementing the GEOS-Chem model side-by-side to CAM-chem within a common Earth system model, we identify and evaluate specific differences between the two models and their impacts on key chemical species.
Joël Thanwerdas, Marielle Saunois, Antoine Berchet, Isabelle Pison, and Philippe Bousquet
Atmos. Chem. Phys., 24, 2129–2167, https://doi.org/10.5194/acp-24-2129-2024, https://doi.org/10.5194/acp-24-2129-2024, 2024
Short summary
Short summary
We investigate the causes of the renewed growth of atmospheric methane (CH4) after 2007 using inverse modeling. We use the additional information provided by observations of CH4 isotopic compositions to better differentiate between the emission categories. Accounting for the large uncertainties in source signatures, our results suggest that the post-2007 increase in atmospheric CH4 was caused by similar increases in emissions from (1) fossil fuels and (2) agriculture and waste.
Robin Plauchu, Audrey Fortems-Cheiney, Grégoire Broquet, Isabelle Pison, Antoine Berchet, Elise Potier, Gaëlle Dufour, Adriana Coman, Dilek Savas, Guillaume Siour, and Henk Eskes
EGUsphere, https://doi.org/10.5194/egusphere-2024-103, https://doi.org/10.5194/egusphere-2024-103, 2024
Short summary
Short summary
Over 2019–2021, our study used satellite data to assess NOx emissions in France. National budgets decreased due to effective policies, but COVID-19 lockdowns in 2020 didn't uniformly reduce emissions. Focusing on urban areas revealed varied impacts, with challenges like cloud coverage and model errors limiting precision. These findings contribute valuable insights into factors influencing emission assessments, informing future research.
Maarten Krol, Bart van Stratum, Isidora Anglou, and Klaas Folkert Boersma
EGUsphere, https://doi.org/10.5194/egusphere-2023-2519, https://doi.org/10.5194/egusphere-2023-2519, 2024
Short summary
Short summary
This paper presents detailed plume simulations of nitrogen oxides and carbon dioxide that are emitted from four large industrial facilities world-wide. Results from the high-resolution simulations that include atmospheric chemistry are compared to nitrogen-dioxide observations from satellites. We find good performance of the model and show that common assumptions that are used in simplified models need revision. This work is important for the monitoring of emissions using satellite data.
Heather Simon, Christian Hogrefe, Andrew Whitehill, Kristen M. Foley, Jennifer Liljegren, Norm Possiel, Benjamin Wells, Barron H. Henderson, Lukas C. Valin, Gail Tonnesen, K. Wyat Appel, and Shannon Koplitz
Atmos. Chem. Phys., 24, 1855–1871, https://doi.org/10.5194/acp-24-1855-2024, https://doi.org/10.5194/acp-24-1855-2024, 2024
Short summary
Short summary
We assess observed and modeled ozone weekend–weekday differences in the USA from 2002–2019. A subset of urban areas that were NOx-saturated at the beginning of the period transitioned to NOx-limited conditions. Multiple rural areas of California were NOx-limited for the entire period but become less influenced by local day-of-week emission patterns in more recent years. The model produces more NOx-saturated conditions than the observations but captures trends in weekend–weekday ozone patterns.
Rodrigo J. Seguel, Lucas Castillo, Charlie Opazo, Néstor Y. Rojas, Thiago Nogueira, María Cazorla, Mario Gavidia-Calderón, Laura Gallardo, René Garreaud, Tomás Carrasco-Escaff, and Yasin Elshorbany
EGUsphere, https://doi.org/10.5194/egusphere-2024-328, https://doi.org/10.5194/egusphere-2024-328, 2024
Short summary
Short summary
Our research found that surface ozone trends in major South American cities increase or remain steady but show no signs of decreasing. Extra-tropical cities (Santiago and São Paulo), in particular, face the highest risk of ozone exposure. Furthermore, we found that prolonged heat waves and large fires explain many of the most extreme ozone values.
Ryan S. Williams, Michaela I. Hegglin, Patrick Jöckel, Hella Garny, and Keith P. Shine
Atmos. Chem. Phys., 24, 1389–1413, https://doi.org/10.5194/acp-24-1389-2024, https://doi.org/10.5194/acp-24-1389-2024, 2024
Short summary
Short summary
During winter, a brief but abrupt reversal of the mean stratospheric westerly flow (~30 km high) around the Arctic occurs ~6 times a decade. Using a chemistry–climate model, about half of these events are shown to induce large anomalies in Arctic ozone (>25 %) and water vapour (>±25 %) around ~8–12 km altitude for up to 2–3 months, important for weather forecasting. We also calculate a doubling to trebling of the risk in breaches of mid-latitude surface air quality (ozone) standards (~60 ppbv).
Rona L. Thompson, Stephen A. Montzka, Martin K. Vollmer, Jgor Arduini, Molly Crotwell, Paul B. Krummel, Chris Lunder, Jens Mühle, Simon O'Doherty, Ronald G. Prinn, Stefan Reimann, Isaac Vimont, Hsiang Wang, Ray F. Weiss, and Dickon Young
Atmos. Chem. Phys., 24, 1415–1427, https://doi.org/10.5194/acp-24-1415-2024, https://doi.org/10.5194/acp-24-1415-2024, 2024
Short summary
Short summary
The hydroxyl radical determines the atmospheric lifetimes of numerous species including methane. Since OH is very short-lived, it is not possible to directly measure its concentration on scales relevant for understanding its effect on other species. Here, OH is inferred by looking at changes in hydrofluorocarbons (HFCs). We find that OH levels have been fairly stable over our study period (2004 to 2021), suggesting that OH is not the main driver of the recent increase in atmospheric methane.
Zhendong Wu, Alex Vermeulen, Yousuke Sawa, Ute Karstens, Wouter Peters, Remco de Kok, Xin Lan, Yasuyuki Nagai, Akinori Ogi, and Oksana Tarasova
Atmos. Chem. Phys., 24, 1249–1264, https://doi.org/10.5194/acp-24-1249-2024, https://doi.org/10.5194/acp-24-1249-2024, 2024
Short summary
Short summary
This study focuses on exploring the differences in calculating global surface CO2 and its growth rate, considering the impact of analysis methodologies and site selection. Our study reveals that the current global CO2 network has a good capacity to represent global surface CO2 and its growth rate, as well as trends in atmospheric CO2 mass changes. However, small differences exist in different analyses due to the impact of methodology and site selection.
Yang Yang, Yang Zhou, Hailong Wang, Mengyun Li, Huimin Li, Pinya Wang, Xu Yue, Ke Li, Jia Zhu, and Hong Liao
Atmos. Chem. Phys., 24, 1177–1191, https://doi.org/10.5194/acp-24-1177-2024, https://doi.org/10.5194/acp-24-1177-2024, 2024
Short summary
Short summary
This study reveals that extreme ozone pollution over the North China Plain and Yangtze River Delta is due to the chemical production related to hot and dry conditions, and the regional transport explains the ozone pollution over the Sichuan Basin and Pearl River Delta. The frequency of meteorological conditions of the extreme ozone pollution increases from the past to the future. The sustainable scenario is the optimal path to retaining clean air in China in the future.
Victoria A. Flood, Kimberly Strong, Cynthia H. Whaley, Kaley A. Walker, Thomas Blumenstock, James W. Hannigan, Johan Mellqvist, Justus Notholt, Mathias Palm, Amelie N. Röhling, Stephen Arnold, Stephen Beagley, Rong-You Chien, Jesper Christensen, Makoto Deushi, Srdjan Dobricic, Xinyi Dong, Joshua S. Fu, Michael Gauss, Wanmin Gong, Joakim Langner, Kathy S. Law, Louis Marelle, Tatsuo Onishi, Naga Oshima, David A. Plummer, Luca Pozzoli, Jean-Christophe Raut, Manu A. Thomas, Svetlana Tsyro, and Steven Turnock
Atmos. Chem. Phys., 24, 1079–1118, https://doi.org/10.5194/acp-24-1079-2024, https://doi.org/10.5194/acp-24-1079-2024, 2024
Short summary
Short summary
It is important to understand the composition of the Arctic atmosphere and how it is changing. Atmospheric models provide simulations that can inform policy. This study examines simulations of CH4, CO, and O3 by 11 models. Model performance is assessed by comparing results matched in space and time to measurements from five high-latitude ground-based infrared spectrometers. This work finds that models generally underpredict the concentrations of these gases in the Arctic troposphere.
Yao Ge, Sverre Solberg, Mathew Heal, Stefan Reimann, Willem van Caspel, Bryan Hellack, Thérèse Salameh, and David Simpson
EGUsphere, https://doi.org/10.5194/egusphere-2023-3102, https://doi.org/10.5194/egusphere-2023-3102, 2024
Short summary
Short summary
Atmospheric volatile organic compounds (VOC) constitute many species, acting as precursors to ozone and aerosol. Given the uncertainties in VOC emissions, lack of evaluation studies, and recent changes in emissions, this work adapts the EMEP MSC-W to evaluate emission inventories in Europe. We focus on the varying agreement between modelled and measured VOCs across different species, and underscore potential inaccuracies in total and sector-specific emission estimates.
Roger Teoh, Zebediah Engberg, Marc Shapiro, Lynnette Dray, and Marc E. J. Stettler
Atmos. Chem. Phys., 24, 725–744, https://doi.org/10.5194/acp-24-725-2024, https://doi.org/10.5194/acp-24-725-2024, 2024
Short summary
Short summary
Emissions from aircraft contribute to climate change and degrade air quality. We describe an up-to-date 4D emissions inventory of global aviation from 2019 to 2021 based on actual flown trajectories. In 2019, 40.2 million flights collectively travelled 61 billion kilometres using 283 Tg of fuel. Long-haul flights were responsible for 43 % of CO2. The emissions inventory is made available for use in future studies to evaluate the negative externalities arising from global aviation.
Jonas Hachmeister, Oliver Schneising, Michael Buchwitz, John P. Burrows, Justus Notholt, and Matthias Buschmann
Atmos. Chem. Phys., 24, 577–595, https://doi.org/10.5194/acp-24-577-2024, https://doi.org/10.5194/acp-24-577-2024, 2024
Short summary
Short summary
We quantified changes in atmospheric methane concentrations using satellite data and a dynamic linear model approach. We calculated global annual methane increases for the years 2019–2022, which are in good agreement with other sources. For zonal methane growth rates, we identified strong inter-hemispheric differences in 2019 and 2022. For 2022, we could attribute decreases in the global growth rate to the Northern Hemisphere, possibly related to a reduction in anthropogenic emissions.
Glenn-Michael Oomen, Jean-François Müller, Trissevgeni Stavrakou, Isabelle De Smedt, Thomas Blumenstock, Rigel Kivi, Maria Makarova, Mathias Palm, Amelie Röhling, Yao Té, Corinne Vigouroux, Martina M. Friedrich, Udo Frieß, François Hendrick, Alexis Merlaud, Ankie Piters, Andreas Richter, Michel Van Roozendael, and Thomas Wagner
Atmos. Chem. Phys., 24, 449–474, https://doi.org/10.5194/acp-24-449-2024, https://doi.org/10.5194/acp-24-449-2024, 2024
Short summary
Short summary
Natural emissions from vegetation have a profound impact on air quality for their role in the formation of harmful tropospheric ozone and organic aerosols, yet these emissions are highly uncertain. In this study, we quantify emissions of organic gases over Europe using high-quality satellite measurements of formaldehyde. These satellite observations suggest that emissions from vegetation are much higher than predicted by models, especially in southern Europe.
Yongliang She, Jingyi Li, Xiaopu Lyu, Hai Guo, Momei Qin, Xiaodong Xie, Kangjia Gong, Fei Ye, Jianjiong Mao, Lin Huang, and Jianlin Hu
Atmos. Chem. Phys., 24, 219–233, https://doi.org/10.5194/acp-24-219-2024, https://doi.org/10.5194/acp-24-219-2024, 2024
Short summary
Short summary
In this study, we use multi-site volatile organic compound (VOC) measurements to evaluate the CMAQ-model-predicted VOCs and assess the impacts of VOC bias on O3 simulation. Our results demonstrate that current modeling setups and emission inventories are likely to underpredict VOC concentrations, and this underprediction of VOCs contributes to lower O3 predictions in China.
Peiyang Cheng, Arastoo Pour-Biazar, Yuling Wu, Shi Kuang, Richard T. McNider, and William J. Koshak
Atmos. Chem. Phys., 24, 41–63, https://doi.org/10.5194/acp-24-41-2024, https://doi.org/10.5194/acp-24-41-2024, 2024
Short summary
Short summary
Lightning-induced nitrogen monoxide (LNO) emission can be estimated from geostationary satellite observations. The present study uses the LNO emission estimates derived from geostationary satellite observations in an air quality modeling system to investigate the impact of LNO on air quality. Results indicate that significant ozone increase could be due to long-distance chemical transport, lightning activity in the upwind direction, and the mixing of high LNO (or ozone) plumes.
Shuzhuang Feng, Fei Jiang, Tianlu Qian, Nan Wang, Mengwei Jia, Songci Zheng, Jiansong Chen, Fang Ying, and Weimin Ju
EGUsphere, https://doi.org/10.5194/egusphere-2023-2654, https://doi.org/10.5194/egusphere-2023-2654, 2024
Short summary
Short summary
We developed a multi-air pollutant inversion system to estimate non-methane volatile organic compound (NMVOC) emissions using TROPOMI formaldehyde retrievals. We found that the inversion significantly improved formaldehyde simulations and reduced NMVOC emission uncertainties. The optimized NMVOC emissions effectively corrected the overestimation of O3 levels, mainly by decreasing the rate of the RO2 + NO reaction and increasing the rate of the NO2 + OH reaction.
Christian Rödenbeck, Karina E. Adcock, Markus Eritt, Maksym Gachkivskyi, Christoph Gerbig, Samuel Hammer, Armin Jordan, Ralph F. Keeling, Ingeborg Levin, Fabian Maier, Andrew C. Manning, Heiko Moossen, Saqr Munassar, Penelope A. Pickers, Michael Rothe, Yasunori Tohjima, and Sönke Zaehle
Atmos. Chem. Phys., 23, 15767–15782, https://doi.org/10.5194/acp-23-15767-2023, https://doi.org/10.5194/acp-23-15767-2023, 2023
Short summary
Short summary
The carbon dioxide content of the Earth atmosphere is increasing due to human emissions from burning of fossil fuels, causing global climate change. The strength of the fossil-fuel emissions is estimated by inventories based on energy data, but independent validation of these inventories has been recommended by the Intergovernmental Panel on Climate Change. Here we investigate the potential to validate inventories based on measurements of small changes in the atmospheric oxygen content.
Xiaohong Yao and Leiming Zhang
EGUsphere, https://doi.org/10.5194/egusphere-2023-2968, https://doi.org/10.5194/egusphere-2023-2968, 2023
Short summary
Short summary
This study investigates long-term trends of criteria air pollutants, including NO2, CO, SO2, O3 and PM2.5, and (NO2+O3) measured in ten Canadian cities during the last two to three decades and associated driving forces in terms of emission reductions, perturbations from varying weather conditions and large-scale wildfires, and changes in O3 sources and sinks.
Xuewei Hou, Oliver Wild, Bin Zhu, and James Lee
Atmos. Chem. Phys., 23, 15395–15411, https://doi.org/10.5194/acp-23-15395-2023, https://doi.org/10.5194/acp-23-15395-2023, 2023
Short summary
Short summary
In response to the climate crisis, many countries have committed to net zero in a certain future year. The impacts of net-zero scenarios on tropospheric O3 are less well studied and remain unclear. In this study, we quantified the changes of tropospheric O3 budgets, spatiotemporal distributions of future surface O3 in east Asia and regional O3 source contributions for 2060 under a net-zero scenario using the NCAR Community Earth System Model (CESM) and online O3-tagging methods.
Jian Zhu, Shanshan Wang, Chuanqi Gu, Zhiwen Jiang, Sanbao Zhang, Ruibin Xue, Yuhao Yan, and Bin Zhou
EGUsphere, https://doi.org/10.5194/egusphere-2023-2142, https://doi.org/10.5194/egusphere-2023-2142, 2023
Short summary
Short summary
In 2022, Shanghai implemented city-wide static management measures during the high-ozone season in April and May, providing a change to study ozone pollution control. Despite significant emissions reductions, ozone levels increased by 23 %. Statistically, the number of days with higher ozone diurnal variation types increased during the lockdown period. The uneven decline in VOC and NO2 emissions led to heightened photochemical processes, resulting in the observed ozone level rise.
Meghna Soni, Rolf Sander, Lokesh K. Sahu, Domenico Taraborrelli, Pengfei Liu, Ankit Patel, Imran A. Girach, Andrea Pozzer, Sachin S. Gunthe, and Narendra Ojha
Atmos. Chem. Phys., 23, 15165–15180, https://doi.org/10.5194/acp-23-15165-2023, https://doi.org/10.5194/acp-23-15165-2023, 2023
Short summary
Short summary
The study presents the implementation of comprehensive multiphase chlorine chemistry in the box model CAABA/MECCA. Simulations for contrasting urban environments of Asia and Europe highlight the significant impacts of chlorine on atmospheric oxidation capacity and composition. Chemical processes governing the production and loss of chlorine-containing species has been discussed. The updated chemical mechanism will be useful to interpret field measurements and for future air quality studies.
Ling Huang, Jiong Fang, Jiaqiang Liao, Greg Yarwood, Hui Chen, Yangjun Wang, and Li Li
Atmos. Chem. Phys., 23, 14919–14932, https://doi.org/10.5194/acp-23-14919-2023, https://doi.org/10.5194/acp-23-14919-2023, 2023
Short summary
Short summary
Surface ozone concentrations have emerged as a major environmental issue in China. Although control strategies aimed at reducing NOx emissions from conventional combustion sources are widely recognized, soil NOx emissions have received little attention. The impact of soil NO emissions on ground-level ozone concentration is yet to be evaluated. In this study, we estimated the soil NO emissions and evaluated its impact on ozone formation in China.
Ben A. Cala, Scott Archer-Nicholls, James Weber, N. Luke Abraham, Paul T. Griffiths, Lorrie Jacob, Y. Matthew Shin, Laura E. Revell, Matthew Woodhouse, and Alexander T. Archibald
Atmos. Chem. Phys., 23, 14735–14760, https://doi.org/10.5194/acp-23-14735-2023, https://doi.org/10.5194/acp-23-14735-2023, 2023
Short summary
Short summary
Dimethyl sulfide (DMS) is an important trace gas emitted from the ocean recognised as setting the sulfate aerosol background, but its oxidation is complex. As a result representation in chemistry-climate models is greatly simplified. We develop and compare a new mechanism to existing mechanisms via a series of global and box model experiments. Our studies show our updated DMS scheme is a significant improvement but significant variance exists between mechanisms.
Cited articles
Anglada, J. M. and Solé, A.: Tropospheric oxidation of methyl
hydrotrioxide (CH3OOOH) by hydroxyl radical, Phys. Chem. Chem. Phys.,
20, 27406–27417, 2018.
Archibald, A. T., Petit, A. S., Percival, C. J., Harvey, J. N., and
Shallcross, D. E.: On the importance of the reaction between OH and RO2
radicals, Atmos. Sci. Let., 10, 102–108, 2009.
Arey, J., Aschmann, S. M., Kwok, E. S. C., and Atkinson, R.: Alkyl nitrate,
hydroxyalkyl nitrate, and hydroxycarbonyl formation from the NOx–air
photooxidations of C5–C8 n-alkanes, J. Phys. Chem. A, 105,
1020–1027, https://doi.org/10.1021/jp003292z, 2001.
Aschmann, S. M., Tuazon, E. C., Arey, J., and Atkinson, R.: Products and
mechanisms of the gas-phase reactions of OH radicals with 1-octene and
7-tetradecene in the presence of NO, Environ. Sci. Technol., 44, 3825–3831,
2010.
Assaf, E., Song, B., Tomas, A., Schoemaecker, C., and Fittschen, C.: Rate
constant of the reaction between CH3O2 radicals and OH radicals
revisited, J. Phys. Chem. A, 120, 8923–8932, 2016.
Assaf, E., Sheps, L., Whalley, L., Heard, D., Tomas, A., Schoemaecker, C.,
and Fittschen, C.: The reaction between CH3O2 and OH radicals:
product yields and atmospheric implications, Environ. Sci. Technol., 51, 2170–2177,
2017a.
Assaf, E., Tanaka, S., Kajii, Y., Schoemaecker, C., and Fittschen, C.: Rate
constants of the reaction of C2–C4 peroxy radicals with OH
radicals, Chem. Phys. Lett., 684, 245–249, 2017b.
Assaf, E., Schoemaecker, C., Vereecken, L., and Fittschen, C.: Experimental
and theoretical investigation of the reaction of RO2 radicals with OH
radicals: Dependence of the HO2 yield on the size of the alkyl group,
Int. J. Chem. Kinet., 50, 670–680, 2018.
Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach, Atmos. Chem. Phys., 5, 2497–2517, https://doi.org/10.5194/acp-5-2497-2005, 2005.
Berndt, T., Richters, S., Kaethner, R., Voigtländer, J., Stratmann, F.,
Sipilä, M., Kulmala, M. and Herrmann, H.: Gas-phase ozonolysis of
cycloalkenes: formation of highly oxidized RO2 radicals and their
reactions with NO, NO2, SO2, and other RO2 radicals, J. Phys.
Chem. A, 119, 10336–10348, 2015.
Berndt, T., Scholz, W., Mentler, B., Fischer, L., Herrmann, H., Kulmala, M.,
and Hansel, A.: Accretion product formation from self- and cross-reactions
of RO2 radicals in the atmosphere, Angew. Chem. Int. Edit., 57, 3820–3824, 2018a.
Berndt, T., Mentler, B., Scholz, W., Fischer, L., Herrmann, H., Kulmala, M.
and Hansel, A.: Accretion product formation from ozonolysis and OH radical
reaction of α-pinene: mechanistic insight and the influence of
isoprene and ethylene, Environ. Sci. Technol., 52, 11069–11077, 2018b.
Bian, H., Zhang, S. and Zhang, H.: Theoretical study on the atmospheric
reaction of CH3O2 with OH, Int. J. Quantum. Chem., 115, 1181–1186,
2015.
Bianchi, F., Kurtén, T., Riva, M., Mohr, C., Rissanen, M. P., Roldin,
P., Berndt, T., Crounse, J. D., Wennberg, P. O., Mentel, T. F., Wildt, J.,
Junninen, H., Jokinen, T., Kulmala, M., Worsnop, D. R., Thornton, J. A.,
Donahue, N., Kjaergaard, H. G., and Ehn, M.: Highly oxygenated organic
molecules (HOM) from gas-phase autoxidation involving peroxy radicals: A key
contributor to atmospheric aerosol, Chem. Rev., 119, 3472–3509, 2019.
Birdsall, A. W. and Elrod, M. J.: Comprehensive NO-dependent study of the
products of the oxidation of atmospherically relevant aromatic compounds, J.
Phys. Chem. A, 115, 5397–5407, 2011.
Birdsall, A. W., Andreoni, J. F., and Elrod, M. J.: Investigation of the role
of bicyclic peroxy radicals in the oxidation mechanism of toluene, J. Phys.
Chem. A, 114, 10655–10663, 2010.
Bey, I., Aumont, B., and Toupance, G.: A modeling study of the nighttime
radical chemistry in the lower continental troposphere: 1 – Development of a
detailed chemical mechanism including nighttime chemistry, J. Geophys. Res.,
106, 9959–9990, 2001a.
Bey, I., Aumont, B. and Toupance, G.: A modeling study of the nighttime
radical chemistry in the lower continental troposphere: 2 – Origin and
evolution of HOx”, J. Geophys. Res., 106, 9990–10001, 2001b.
Biggs, P., Canosa-Mas, C., Fracheboud, J. M., Shallcross, D. E., and Wayne,
R. P.: Rate constants for the reactions of C2H5, C2H5O
and C2H5O2 radicals with NO3 at 298 K and 2.2 Torr, J.
Chem. Soc. Faraday T., 91, 817–825, 1995.
Bossolasco, A. G., Malanca, F. E., and Argüello, G. A.: Peroxy
ethoxyformyl nitrate, CH3CH2OC(O)OONO2. Spectroscopic and
thermal characterization, J. Photochem. Photobio. A, 221,
58–63, 2011.
Boyd, A. A. and Lesclaux, R.: The temperature dependence of the rate
coefficients for β-hydroxyperoxy radical self reactions, Int. J.
Chem. Kinet., 29, 323–331, 1997.
Boyd, A. A., Noziere, B., and Lesclaux, R.: Kinetic studies of the
allylperoxyl radical self-reaction and reaction with HO2, Chem. Soc. Faraday T., 92, 201–206, 1996a.
Boyd, A. A., Lesclaux, R., Jenkin, M. E., and Wallington, T. J.: A
spectroscopic, kinetic, and product study of the
(CH3)2C(OH)CH2O2 radical self reaction and reaction with
HO2, J. Phys. Chem., 100, 6594–6603, 1996b.
Boyd, A. A., Villenave, E., and Lesclaux, R.: Structure-reactivity
relationships for the self-reactions of linear secondary alkylperoxy
radicals: an experimental investigation, Int. J. Chem. Kinet., 31, 37–46,
1999.
Boyd, A. A., Flaud, P.-M., Daugey, N., and Lesclaux, R.: Rate constants for
RO2+HO2 reactions measured under a large excess of HO2,
J. Phys. Chem. A, 107, 818–821, 2003a.
Boyd, A. A., Villenave, E., and Lesclaux, R.: Self- and cross-reactions of
β-hydroxyperoxy radicals of relevance to tropospheric monoterpene
oxidation: structure-activity relationships for rate coefficients, Atmos.
Environ., 37, 2751–2760, 2003b.
Bridier, I., Veyret, B., Lesclaux, R., and Jenkin, M. E.: Flash-photolysis
study of the uv spectrum and kinetics of reactions of the acetonylperoxy
radical, J. Chem. Soc. Faraday T., 89, 2993–2997, 1993.
Calvert, J. G., Orlando, J. J., Stockwell, W. R., and Wallington, T. J.: The
mechanisms of reactions influencing atmospheric ozone, Oxford University
Press, Oxford, ISBN 978-0-19-023301-0, 2015.
Canosa-Mas, C. E., King, M. D., Lopez, R., Percival, C. J., Wayne, R. P.,
Shallcross, D. E., Pyle, J. A., and Daele, V.: Is the reaction between
CH3C(O)O2 and NO3 important in the night-time troposphere?, J.
Chem. Soc. Faraday T., 92, 2211–2222, 1996.
Caralp, F., Forst, W., and Rayez, M. T.: Chemical activation in OH
radical-oxidation of 1-n-alkenes, Phys. Chem. Chem. Phys., 5, 476–486,
2003.
Caravan, R. L., Khan, M. A. H., Zádor, J., Sheps, L., Antonov, I. O.,
Rotavera, B., Ramasesha, K., Kendrew, A., Chen, M., Rösch, D., Osborn,
D. L., Fittschen, C., Schoemaecker, C., Duncianu, M., Grira, A., Dusanter,
S., Tomas, A., Percival, C., Shallcross, D. E., and Taatjes, C. A.: The
reaction of hydroxyl and methylperoxy radicals is not a major source of
atmospheric methanol, Nat. Commun., 9, 4343,
https://doi.org/10.1038/s41467-018-06716-x, 2018.
Carslaw, N., Carpenter, L. J., Plane, J. M. C., Allan, B. J., Burgess, R.
A., Clemitshaw, K. C., Coe, H., and Penkett, S. A.: Simultaneous
measurements of nitrate and peroxy radicals in the marine boundary layer, J.
Geophys. Res., 102, 18917–18933, 1997.
Carter, W. P. L. and Atkinson, R.: Alkyl nitrate formation from the
atmospheric photoxidation of alkanes; a revised estimation method, J. Atmos.
Chem., 8, 165–173, 1989.
Cassanelli, P., Fox, D. J., and Cox, R. A.: Temperature dependence of pentyl
nitrate formation from the reaction of pentyl peroxy radicals with NO, Phys.
Chem. Chem. Phys., 9, 4332–4337, 2007.
Cavalli, F., Barnes, I., and Becker, K.-H.: FT-IR kinetic and product study
of the OH radical and Cl-atom–initiated oxidation of dibasic esters, Int.
J. Chem. Kinet., 33, 431–439, 2001.
Christensen, L. K., Ball, J. C., and Wallington, T. J.: Atmospheric
oxidation mechanism of methyl acetate, J. Phys. Chem. A, 104, 345–351, 2000.
Crounse, J. D., Paulot, F., Kjaergaard, H. G., and Wennberg, P. O.: Peroxy
radical isomerization in the oxidation of isoprene, Phys. Chem. Chem. Phys.,
13, 13607–13613, 2011.
Crounse, J. D., Knap, H. C., Ørnsø, K. B., Jørgensen, S., Paulot,
F., Kjaergaard, H. G., and Wennberg, P. O.: Atmospheric fate of
methacrolein. 1. Peroxy radical isomerization following addition of OH and
O2, J. Phys. Chem. A, 116, 5756–5762, 2012.
Crounse, J. D., Nielsen, L. B., Jørgensen, S., Kjaergaard, H. G., and
Wennberg, P. O.: Autoxidation of organic compounds in the atmosphere, J.
Phys. Chem. Lett., 4, 3513–3520, 2013.
Crounse, J. D., Teng, A., and Wennberg, P. O.: Experimental constraints on
the distribution and fate of peroxy radicals formed in reactions of isoprene
+ OH + O2, presented at Atmospheric Chemical Mechanisms: Simple
Models – Real World Complexities, University of California, Davis, USA,
10–12 December 2014.
Da Silva, G., Graham, C., and Wang, Z.-F.: Unimolecular β-hydroxyperoxy radical decomposition with OH recycling in the
photochemical oxidation of isoprene, Environ. Sci. Technol., 44, 250–256,
2010.
De Gouw, J. A. and Howard, C. J.: Direct measurement of the rate coefficient
for the CH2C(CH3)C(O)O2 + NO reaction using chemical
ionization mass spectrometry, J. Phys. Chem. A, 101, 8662–8667, 1997.
Dillon, T. J. and Crowley, J. N.: Direct detection of OH formation in the reactions of HO2 with CH3C(O)O2 and other substituted peroxy radicals, Atmos. Chem. Phys., 8, 4877–4889, https://doi.org/10.5194/acp-8-4877-2008, 2008.
Doussin, J. F., Picquet-Varrault, B., Durand-Jolibois, R., Loirat, H. and
Carlier, P.: A visible and FTIR spectrometric study of the nighttime
chemistry of acetaldehyde and PAN under simulated atmospheric conditions, J.
Photochem. Photobio. A, 157, 283–293, 2003.
Eberhard, J. and Howard, C. J.: Temperature-dependent kinetics studies of
the reactions of C2H5O2 and n-C3H7O2 radicals
with NO, Int. J. Chem. Kinet., 28, 731–740, 1996.
Eberhard, J. and Howard, C. J.: Rate coefficients for the reactions of some
C3 to C5 hydrocarbon peroxy radicals with NO, J. Phys. Chem. A,
101, 3360–3366, 1997.
Eberhard, J., Villalta, P. W., and Howard, C. J.: Reaction of isopropyl
peroxy radicals with NO over the temperature range 201–401 K, J. Phys.
Chem., 100, 993–997, 1996.
Ehn, M., Thornton, J. A., Kleist, E., Sipilä, M., Junninen, H.,
Pullinen, I., Springer, M., Rubach, F., Tillmann, R., Lee, B.,
Lopez-Hilfiker, F., Andres, S., Acir, I.-H., Rissanen, M., Jokinen, T.,
Schobesberger, S., Kangasluoma, J., Kontkanen, J., Nieminen, T., Kurtén,
T., Nielsen, L. B., Jørgensen, S., Kjaergaard, H. G., Canagaratna, M.,
Maso, M. D., Berndt, T., Petäjä, T., Wahner, A., Kerminen, V.-M.,
Kulmala, M., Worsnop, D. R., Wildt, J., and Mentel, T. F.: A large source of
low-volatility secondary organic aerosol, Nature, 506, 476–479,
https://doi.org/10.1038/nature13032, 2014.
Ehn, M., Berndt, T., Wildt, J., and Mentel, T.: Highly oxygenated molecules
from atmospheric autoxidation of hydrocarbons: a prominent challenge for
chemical kinetics studies, Int. J. Chem. Kinet., 49, 821–831, 2017.
Elrod, M. J.: Kinetics study of the aromatic bicyclic peroxy radical + NO
Reaction: overall rate constant and nitrate product yield measurements, J.
Phys. Chem. A, 115, 8125–8130, 2011.
Faragó, E. P., Schoemaecker, C., Viskolcz, B., and Fittschen, C.:
Experimental determination of the rate constant of the reaction between
C2H5O2 and OH radicals, Chem. Phys. Lett., 619, 196–200,
2015.
Geyer, A., Bächmann, K., Hofzumahaus, A., Holland, F., Konrad, S.,
Klüpfel, T., Pätz, H.W., Perner, D., Mihelcic, D., Schäfer, H.
J., Volz-Thomas, A., and Platt, U.: Nighttime formation of peroxy and
hydroxyl radicals during the BERLIOZ campaign: Observations and modeling
studies, J. Geophys. Res., 108, 8249, https://doi.org/10.1029/2001JD000656, 2003.
Glover, B. G. and Miller, T. J.: Near-IR cavity ringdown spectroscopy and
kinetics of the isomers and conformers of the butyl peroxy radical, J. Phys.
Chem. A, 109, 11191–11197, 2005.
Glowacki, D. R., Wang, L., and Pilling, M. J.: Evidence of formation of
bicyclic species in the early stages of atmospheric benzene oxidation, J.
Phys. Chem. A, 113, 5385–5396, 2009.
Groß, C. B. M., Dillon, T. J., Schuster, G., Lelieveld, J., and Crowley,
J. N.: Direct kinetic study of OH and O3 formation in the reaction of
CH3C(O)O2 with HO2, J. Phys. Chem. A, 118, 974–985,
https://doi.org/10.1021/jp412380z, 2014.
Hansen, J. C., Li, Y., Rosado-Reyes, C. M., Francisco, J. S., Szente, F. J.,
and Maricq, M. M.: Theoretical and experimental investigation of the UV
cross section and kinetics of the methyl formate peroxy radical, J. Phys.
Chem. A, 107, 5306–5316, 2003.
Hasson, A. S., Tyndall, G. S., and Orlando, J. J.: A product yield study of
the reaction of HO2 Radicals with ethyl peroxy
(CH3CH2O2), acetyl peroxy (CH3C(O)O2), and acetonyl
peroxy (CH3C(O)CH2O2) radicals, J. Phys. Chem. A, 108,
5979–5989, 2004.
Hasson, A. S., Tyndall, G. S., Orlando, J. J., Singh, S., Hernandez, S. Q.,
Campbell, S., and Ibarra, Y.: Branching ratios for the reaction of selected
carbonyl-containing peroxy radicals with hydroperoxy radicals, J. Phys.
Chem., 116, 6264–6281, 2012.
Hermans, I., Muller, J. F., Nguyen, T. L., Jacobs, P. A., and Peeters, J.:
Kinetics of α-hydroxy-alkylperoxyl radicals in oxidation processes.
HO2-initiated oxidation of ketones/aldehydes near the tropopause, J.
Phys. Chem. A, 109, 4303–4311, 2005.
Horie, O. and Moortgat, G. K.: Reactions of CH3C(O)O2 radicals
with CH3O2 and HO2 between 263 K and 333 K, J. Chem. Soc.
Faraday T., 88, 3305–3312, 1992.
Hsin, H. Y. and Elrod, M. J.: Overall rate constant measurements of the
reaction of hydroxy- and chloroalkylperoxyradicals derived from methacrolein
and methyl vinyl ketone with nitric oxide, J. Phys. Chem. A, 111, 613–619,
2007.
Hui, A. O., Fradet, M., Okumura, M., and Sander, S. P.: Temperature
dependence study of the kinetics and product yields of the HO2 +
CH3C(O)O2 reaction by direct detection of OH and HO2 radicals
using 2f-IR wavelength modulation spectroscopy, J. Phys. Chem. A, 123,
3655–3671, https://doi.org/10.1021/acs.jpca.9b00442, 2019.
Jagiella, S. and Zabel, F.: Reaction of phenylperoxy radicals with NO2
at 298 K, Phys. Chem. Chem. Phys., 9, 5036–5051, 2007.
Jagiella, S. and Zabel, F.: Thermal stability of carbonyl radicals. Part II.
Reactions of methylglyoxyl and methylglyoxylperoxy radicals at 1 bar in the
temperature range 275–311 K, Phys. Chem. Chem. Phys., 10, 1799–1808, 2008.
Jenkin, M. E. and Clemitshaw, K. C.: Ozone and other secondary photochemical
pollutants: chemical processes governing their formation in the planetary
boundary layer, Atmos. Environ., 34, 2499–2527, 2000.
Jenkin, M. E. and Hayman, G. D.: Kinetics of reactions of primary, secondary
and tertiary β-hydroxy peroxyl radicals: application to isoprene
degradation, J. Chem. Soc. Faraday T., 91, 433–446, 1995.
Jenkin, M. E., Hayman, G. D., Wallington, T. J., Hurley, M. D., Ball., J.
C., Nielsen, O. J., and Ellerman, T.: Kinetic and mechanistic study of the
self reaction of CH3OCH2O2 radicals at room temperature, J.
Phys. Chem, 97, 11712–11723, 1993a.
Jenkin, M. E., Murrells, T. P., Shalliker, S. J., and Hayman, G. D.:
Kinetics and product study of the self-reactions of allyl and allyl peroxy
radicals at 296 K, J. Chem. Soc. Faraday T., 89, 433–446, 1993b.
Jenkin, M. E., Saunders, S. M., and Pilling M. J.: The tropospheric
degradation of volatile organic compounds: a protocol for mechanism
development, Atmos. Environ., 31, 81–104, 1997.
Jenkin, M. E., Boyd, A. A., and Lesclaux, R.: Peroxy radical kinetics
resulting from the OH-initiated oxidation of 1,3-butadiene,
2,3-dimethyl-1,3-butadiene and isoprene, J. Atmos. Chem., 29, 267–298,
1998.
Jenkin, M. E., Sulbaek Andersen, M. P., Hurley, M. D., Wallington, T. J.,
Taketani, F., and Matsumi, Y.: A kinetics and mechanistic study of the OH
and NO2 initiated oxidation of cyclohexa-1,3-diene in the gas phase,
Phys. Chem. Chem. Phys., 7, 1194–1204, 2005.
Jenkin, M. E., Hurley, M. D., and Wallington, T. J.: Investigation of the
radical product channel of the CH3C(O)O2 + HO2 reaction in
the gas phase, Phys. Chem. Chem. Phys., 9, 3149–3162, 2007.
Jenkin, M. E., Hurley, M. D., and Wallington, T. J.: Investigation of the
radical product channel of the CH3C(O)CH2O2 + HO2
reaction in the gas phase, Phys. Chem. Chem. Phys., 10, 4274–4280, 2008.
Jenkin, M. E., Hurley, M. D., and Wallington, T. J.: Investigation of the
radical product channel of the CH3OCH2O2 + HO2
reaction in the gas phase, J. Phys. Chem., 114, 408–416, 2010.
Jenkin, M. E., Young, J. C., and Rickard, A. R.: The MCM v3.3.1 degradation scheme for isoprene, Atmos. Chem. Phys., 15, 11433–11459, https://doi.org/10.5194/acp-15-11433-2015, 2015.
Jenkin, M. E., Valorso, R., Aumont, B., Rickard, A. R., and Wallington, T. J.: Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aliphatic organic compounds for use in automated mechanism construction, Atmos. Chem. Phys., 18, 9297–9328, https://doi.org/10.5194/acp-18-9297-2018, 2018a.
Jenkin, M. E., Valorso, R., Aumont, B., Rickard, A. R., and Wallington, T. J.: Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aromatic organic compounds for use in automated mechanism construction, Atmos. Chem. Phys., 18, 9329–9349, https://doi.org/10.5194/acp-18-9329-2018, 2018b.
Jokinen, T., Sipilä, M., Richters, S., Kerminen, V.-M., Paasonen, P.,
Stratmann, F., Worsnop, D., Kulmala, M., Ehn, M., Herrmann, H. and Berndt,
T.: Rapid autoxidation forms highly oxidized RO2 radicals in the
atmosphere, Angew. Chem. Int. Ed., 53, 14596–14600,
https://doi.org/10.1002/anie.201408566, 2014.
Jørgensen, S., Knap, H. C., Otkjær, R. V., Jensen, A. M., Kjeldsen,
M. L. H., Wennberg, P. O., and Kjaergaard, H. G.: Rapid hydrogen shift
scrambling in hydroperoxy-substituted organic peroxy radicals, J. Phys.
Chem. A, 120, 266–275, https://doi.org/10.1021/acs.jpca.5b06768, 2016.
Kabir, M., Jagiella, S., and Zabel, F: Thermal stability of n-acyl
peroxynitrates, Int. J. Chem. Kinet., 46, 462–469, 2014.
Kalalian, C., Roth, E., and Chakir, A.: Atmospheric reactivity of nitrate
radicals: reaction with peroxy radicals, Atmos. Environ., 190, 308–316,
2018.
Kirchner, K., Mayer-Figge, A., Zabel, F., and Becker, K.-H.: Thermal
stability of peroxynitrates, Int. J. Chem. Kinet., 31, 127–144, 1999.
Kukui, A. S., Jungkamp, T. P. W., and Schindler, R. N.: Aldehyde formation
in the reaction of methoxy radicals with NO3, Ber. Bunsen. Phys.
Chem., 99, 1565–1567, 1995.
Laversin, H., Cousin, J., Joly, L., Roth, E., Durry, G., and Chakir, A.:
Kinetic study of the reaction of nitrate radicals with ethylperoxyradicals
between 277 and 358 K, Chem. Phys. Lett., 644, 14–19, 2016.
Le Crâne, J. P. and Lesclaux, R.: UV absorption spectra and
self-reaction rate constants for primary peroxy radicals arising from the
chlorine-initiated oxidation of carbonyl compounds, Int. J. Chem. Kinet.,
38, 276–283, 2006.
Le Crâne, J. P., Villenave, E., Hurley, M. D., Wallington, T. J.,
Nishida, S., Takahashi, K., and Matsumi, Y.: Atmospheric chemistry of
pivalaldehyde and isobutyraldehyde: kinetics and mechanisms of reactions
with Cl atoms, fate of (CH3)3CC(O) and (CH3)2CHC(O)
radicals, and self-reaction kinetics of (CH3)3CC(O)O2 and
(CH3)2CHC(O)O2 radicals, J. Phys. Chem. A, 108, 795–805,
2004.
Lee, L., Teng, A. P., Wennberg, P. O., Crounse, J. D., and Cohen, R. C.: On
rates and mechanisms of OH and O3 reactions with isoprene-derived
hydroxy nitrates, J. Phys. Chem. A, 118, 1622–1637, 2014.
Lightfoot, P. D., Cox, R. A., Crowley, J. N., Destriau, M., Hayman, G. D.,
Jenkin, M. E., Moortgat, G. K., and Zabel, F.: Organic peroxy radicals:
kinetics, spectroscopy and tropospheric chemistry, Atmos. Environ., 26A,
1805–1964, 1992.
Liu, Y. J., Herdlinger-Blatt, I., McKinney, K. A., and Martin, S. T.: Production of methyl vinyl ketone and methacrolein via the hydroperoxyl pathway of isoprene oxidation, Atmos. Chem. Phys., 13, 5715–5730, https://doi.org/10.5194/acp-13-5715-2013, 2013.
Madronich, S. and Calvert, J. G.: Permutation reactions of organic peroxy
radicals in the troposphere, J. Geophys. Res., 95, 5697–5715, 1990.
Matsunaga, A. and Ziemann, P. J.: Yields of beta-hydroxynitrates and
dihydroxynitrates in aerosol formed from OH radical initiated reactions of
linear alkenes in the presence of NOx, J. Phys. Chem. A, 113, 599–606,
https://doi.org/10.1021/jp807764d, 2009.
Matsunaga, A. and Ziemann, P. J.: Yields of beta-hydroxynitrates,
dihydroxynitrates, and trihydroxynitrates formed from OH radical-initiated
reactions of 2-methyl-1-alkenes, P. Natl. Acad. Sci. USA, 107, 6664–6669,
https://doi.org/10.1073/pnas.0910585107, 2010.
McFiggans, G., Mentel, T. F., Wildt, J., Pullinen, I., Kang, S., Kleist, E.,
Schmitt, S., Springer, M., Tillmann, R., Wu, C., Zhao, D., Hallquist, M.,
Faxon, C., Le Breton, M., Hallquist, Å. M., Simpson, D., Bergström,
R., Jenkin, M. E., Ehn, M., Thornton, J. A., Alfarra, M. R., Bannan, T. J.,
Percival, C. J., Priestley, M., Topping, D., and Kiendler-Scharr, A.:
Secondary organic aerosol reduced by mixture of atmospheric vapours, Nature,
565, 587–593, 2019.
McKee, K., Blitz, M. A., and Pilling, M. J.: Temperature and pressure studies
of the reactions of CH3O2, HO2 and 1,2-C4H9O2
with NO2, J. Phys. Chem. A, 120, 1408–1420, 2016.
Mentel, T. F., Springer, M., Ehn, M., Kleist, E., Pullinen, I., Kurtén,
T., Rissanen, M., Wahner, A., and Wildt, J.: Formation of highly oxidized
multifunctional compounds: autoxidation of peroxy radicals formed in the
ozonolysis of alkenes – deduced from structure-product relationships, Atmos.
Chem. Phys., 15, 6745-6765, https://doi.org/10.5194/acp-15-6745-2015, 2015.
Miller, A. M., Yeung, L. Y., Kiep, A. C., and Elrod, M. J.: Overall rate
constant measurements of the reactions of alkene-derived hydroxyalkylperoxy
radicals with nitric oxide, Phys. Chem. Chem. Phys., 6, 3402–3407, 2004.
Mohammed, S. Y., Davis, A. A., Al Rashidi, M. J., and Sarathy, S. M.:
High-pressure limit rate rules for α-H isomerization of
hydroperoxyalkylperoxy radicals, J. Phys. Chem. A., 122, 3626–3639,
https://doi.org/10.1021/acs.jpca.7b11955, 2018.
Møller, K. H., Bates, K. H., and Kjaergaard, H. G.: The importance of
peroxy radical hydrogen-shift reactions in atmospheric isoprene oxidation,
J. Phys. Chem. A., 123, 920–932, https://doi.org/10.1021/acs.jpca.8b10432, 2019.
Müller, J. F., Liu, Z., Nguyen, V. S., Stavrakou, T., Harvey, J. N., and
Peeters, J.: The reaction of methyl peroxy and hydroxyl radicals as a major
source of atmospheric methanol, Nat. Commun., 7, 13213, https://doi.org/10.1038/ncomms13213, 2016.
Navarro, N. A., Dusanter, S., and Stevens, P. S.: Temperature dependence of
the yields of methacrolein and methyl vinyl ketone from the OH-initiated
oxidation of isoprene under NOx-free conditions, Atmos. Environ., 79, 59–66,
2013.
Ng, N. L., Kwan, A. J., Surratt, J. D., Chan, A. W. H., Chhabra, P. S., Sorooshian, A., Pye, H. O. T., Crounse, J. D., Wennberg, P. O., Flagan, R. C., and Seinfeld, J. H.: Secondary organic aerosol (SOA) formation from reaction of isoprene with nitrate radicals (NO3), Atmos. Chem. Phys., 8, 4117–4140, https://doi.org/10.5194/acp-8-4117-2008, 2008.
Nguyen, T. L., Vereecken, L., and Peeters, J.: Theoretical study of the
HOCH2OO+ HO2 reaction: detailed molecular mechanisms of the
three reaction channels, Z. Phys. Chem., 224, 1081–1093, 2010.
Niki, H., Maker, P. D., Savage, C. M., and Breitenbach, L. P.: FTIR study of
the kinetics and mechanism for Cl-atom-initiated reactions of acetaldehyde,
J. Phys. Chem., 89, 588–591, 1985.
Nozière, B. and Hanson, D.: Speciated monitoring of gas-phase organic
peroxy radicals by chemical ionization mass spectrometry: Cross-reactions
between CH3O2, CH3(CO)O2, (CH3)3CO2, and
c-C6H11O2, J. Phys. Chem. A, 121, 8453–8464, 2017.
O'Brien, J. M., Czuba, E., Hastie, D. R., Francisco, J. S., and Shepson, P.
B.: Determination of the hydroxy nitrate yields from the reaction of
C2–C6 alkenes with OH in the presence of NO, J. Phys. Chem. A,
102, 8903–8908, https://doi.org/10.1021/jp982320z, 1998.
Olivella, S., Solé, A., and Bofill, J. M.: Theoretical mechanistic study
of the oxidative degradation of benzene in the troposphere: reaction of
benzene−HO radical adduct with O2, J. Chem. Theory Comput., 5,
1607–1623, 2009.
Orlando, J. J. and Tyndall, G. S: The atmospheric chemistry of the HC(O)CO
radical, Int. J. Chem. Kinet., 33, 149–156, 2001.
Orlando, J. J. and Tyndall, G. S.: Laboratory studies of organic peroxy
radical chemistry: an overview with emphasis on recent issues of atmospheric
significance, Chem. Soc. Rev., 41, 6294–6317, 2012.
Orlando, J. J., Tyndall, G. S., Bilde, M., Ferronato, C., Wallington, T. J.,
Vereecken, L., and Peeters, J.: Laboratory and theoretical study of the oxy
radicals in the OH- and Cl-initiated oxidation of ethene, J. Phys. Chem. A,
102, 8116–8123, 1998.
Orlando, J. J., Tyndall, G. S., Vereecken, L., and Peeters, J.: The
atmospheric chemistry of the acetonoxy radical, J. Phys. Chem. A, 104,
11578–11588, 2000a.
Orlando, J. J., Nozière, B., Tyndall, G. S., and Orzechowska, G. E.:
Paulson, S. E., and Rudich, Y.: Product studies of the OH and
ozone-initiated oxidation of some monoterpenes, J. Geophys. Res., 105,
11561–11572, 2000b.
Orlando, J. J., Tyndall, G. S., and Wallington, T. J.: The atmospheric
chemistry of alkoxy radicals, Chem. Rev., 103, 4657–4689, 2003.
Otkjær, R. V., Jakobsen, H. H., Tram, C. M., and Kjaergaard, H. G.:
Calculated hydrogen shift rate constants in substituted alkyl peroxy
radicals, J. Phys. Chem. A., 122, 8665–8673, https://doi.org/10.1021/acs.jpca.8b06223, 2018.
Paulot, F., Crounse, J. D., Kjaergaard, H. G., Kurten, A., St Clair, J. M.,
Seinfeld, J. H., and Wennberg, P. O.: Unexpected epoxide formation in the
gas-phase photooxidation of isoprene, Science, 325, 730–733,
https://doi.org/10.1126/science.1172910, 2009.
Peeters, J. and Nguyen, T. L: Unusually fast 1,6-H shifts of enolic
hydrogens in peroxy radicals: formation of the first-generation C2 and
C3 carbonyls in the oxidation of isoprene, J. Phys. Chem. A, 116,
6134–6141, 2012.
Peeters, J., Nguyen, T. L., and Vereecken, L.: HOx radical regeneration
in the oxidation of isoprene, Phys. Chem. Chem. Phys., 28, 5935–5939, 2009.
Peeters, J., Müller, J.-F., Stavrakou, T., and Nguyen, V. S.: Hydroxyl
radical recycling in isoprene oxidation driven by hydrogen bonding and
hydrogen tunneling: the upgraded LIM1 mechanism, J. Phys. Chem. A, 118,
8625–8643, 2014.
Perring, A. E., Pusede, S. E., and Cohen, R. C.: An observational perspective
on the atmospheric impacts of alkyl and multifunctional nitrates on ozone
and secondary organic aerosol, Chem. Rev., 113, 5848–5870, 2013.
Picquet-Varrault, B., Doussin, J.-F., Durand-Jolibois, R., and Carlier, P.:
FTIR spectroscopic study of the OH-induced oxidation of two linear acetates: ethyl and n-propyl acetates, Phys. Chem. Chem. Phys., 3, 2595–2606, 2001.
Picquet-Varrault, B., Doussin, J.-F., Durand-Jolibois, R. and Carlier, P.:
FTIR spectroscopic study of the OH-induced oxidation of isopropyl, isobutyl,
and tert-butyl acetates, J. Phys. Chem. A, 106, 2895–2902, 2002.
Pimentel, A. S., Tyndall, G. S., Orlando, J. J., Hurley, M. D., Wallington,
T. J., Sulbaek Andersen, M. P., Marshall, P., and Dibble, T. S.: Atmospheric
chemistry of isopropyl formate and tert-butyl formate, Int. J. Chem. Kinet.,
42, 479–498, 2010.
Praske, E., Crounse, J. D., Bates, K. H., Kurtén, T., Kjaergaard, H. G.,
and Wennberg, P. O.: Atmospheric fate of methyl vinyl ketone: peroxy radical
reactions with NO and HO2, J. Phys. Chem. A, 119, 4562–4572, 2015.
Praske, E., Otkjær, R. V., Crounse, J. D., Hethcox, J. C., Stoltz, B.
M., Kjaergaard, H. G., and Wennberg, P. O.: Atmospheric autoxidation is
increasingly important in urban and suburban North America, P. Natl. Acad. Sci. USA, 115, 64–69, https://doi.org/10.1073/pnas.1715540115, 2017.
Praske, E., Otkjær, R. V., Crounse, J. D., Hethcox, J. C., Stoltz, B.
M., Kjaergaard, H. G., and Wennberg, P. O.: Intramolecular hydrogen shift
chemistry of hydroperoxy-substituted peroxy radicals, J. Phys. Chem. A., 123, 590–600, https://doi.org/10.1021/acs.jpca.8b09745, 2019.
Raoult, S., Rayez, M.-T. , Rayez, J.-C., and Lesclaux, R.: Gas phase
oxidation of benzene: Kinetics, thermochemistry and mechanism of initial
steps, Phys. Chem. Chem. Phys., 6, 2245–2253, 2004.
Ray, A., Daele, V., Vassalli, I., Poulet, G., and LeBras, G.: Kinetic study
of the reactions of C2H5O and C2H5O2 with NO3
at 298 K, J. Phys. Chem., 100, 5737–5744, 1996.
Rickard, A. R., Wyche, K. P., Metzger, A., Monks, P. S., Ellis, A. M.,
Dommen, J., Baltensperger, U., Jenkin, M. E., and Pilling, M. J.: Gas phase
precursors to anthropogenic secondary organic aerosol: using the Master
Chemical Mechanism to probe detailed observations of 1,3,5-trimethylbenzene
photo-oxidation, Atmos. Environ., 44, 5423–5433, 2010.
Rissanen, M. P., Kurtén, T., Sipilä, M., Thornton, J. A., Kausiala,
O., Garmash, O., Kjaergaard, H. G., Petäjä, T., Worsnop, D. R., Ehn,
M., and Kulmala, M.: Effects of chemical complexity on the autoxidation
mechanisms of endocyclic alkene ozonolysis products: from methylcyclohexenes
toward understanding α-pinene, J. Phys. Chem. A, 119,
4633–4650, https://doi.org/10.1021/jp510966g, 2015.
Roberts, J. M. and Bertman, S. B.: Measurement of the thermal decomposition
of peroxyacetic nitric anhydride (PAN) and peroxymethacrylic nitric
anhydride (MPAN), Int. J. Chem. Kinet., 24, 297–307, 1992.
Roth, E., Chakir, A., and Ferhati, A.: Study of a peroxybenzoyl radical in
the gas phase: ultraviolet spectrum and C6H5C(O)O2+
HO2 reaction between 295 and 357 K, J. Phys. Chem. A, 114,
10367–10379, 2010.
Rowley, D. M., Lightfoot, P. D., Lesclaux, R., and Wallington, T. J.: UV
Absorption spectrum and self-reaction of cyclohexylperoxy radicals, J. Chem.
Soc. Faraday T., 87, 3221–3226, 1991.
Rowley, D. M., Lesclaux, R., Lightfoot, P. D., Hughes, K., Rudy, S., Hurley,
M. D., and Wallington, T. J.: A kinetic and mechanistic study of the reaction
of neopentylperoxy radicals with HO2, J. Phys. Chem., 96,
7043–7048, 1992a.
Rowley, D. M., Lesclaux, R., Lightfoot, P. D., Noziere, B., Wallington, T.
J., and Hurley, M. D.: Kinetic and mechanistic studies of the reactions of
cyclopentylperoxy and cyclohexylperoxy radicals with HO2, J. Phys.
Chem., 96, 4889–4894, 1992b.
Rowley, D. M., Lightfoot, P. D., Lesclaux, R., and Wallington, T. J.: Ultraviolet absorption spectrum and self-reaction of
cyclopentylperoxy radicals, J. Chem. Soc. Faraday T., 88, 1369–1376,
1992c.
Saunders, S. M., Jenkin, M. E., Derwent, R. G., and Pilling, M. J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A): tropospheric degradation of non-aromatic volatile organic compounds, Atmos. Chem. Phys., 3, 161–180, https://doi.org/10.5194/acp-3-161-2003, 2003.
Schwantes, R. H., Teng, A. P., Nguyen, T. B., Coggon, M. M., Crounse, J. D.,
St. Clair, J. M., Zhang, X., Schilling, K. A., Seinfeld, J. H., and
Wennberg, P. O.: Isoprene NO3 oxidation products from the RO2+
HO2 pathway, J. Phys. Chem. A, 119, 10158–10171, 2015.
Sehested, J., Christensen, L. K., Nielsen, O. J., Bilde, M., Wallington, T.
J., Schneider, W. F., Orlando, J. J., and Tyndall, G. S: Atmospheric
chemistry of acetone: kinetic study of the
Teng, A. P., Crounse, J. D., Lee, L., St. Clair, J. M., Cohen, R. C., and Wennberg, P. O.: Hydroxy nitrate production in the OH-initiated oxidation of alkenes, Atmos. Chem. Phys., 15, 4297–4316, https://doi.org/10.5194/acp-15-4297-2015, 2015.
Tomas, A. and Lesclaux, R.: Self-reaction kinetics of the
(CH3)2CHC(O)O2 and (CH3)3CC(O)O2 acylperoxy
radicals between 275 and 363 K, Chem. Phys. Lett., 319, 521–528, 2000.
Tuazon, E. C., Aschmann, S. M., Atkinson, R., and Carter, W. P. L.: The
reactions of selected acetates with the OH radical in the presence of NO:
novel rearrangement of alkoxy radicals of structure RC(O)OCH′R, J.
Phys. Chem. A, 102, 2316–2321, 1998a.
Tuazon, E. C., Aschmann, S. M., and Atkinson, R.: Products of the gas-phase
reactions of the OH radical with 1-methoxy-2-propanol and 2-butoxyethanol,
Environ. Sci. Technol., 32, 3336–3345, 1998b.
Tyndall, G. S., Cox, R. A., Granier, C., Lesclaux, R., Moortgat, G. K.,
Pilling, M. J., Ravishankara, A. R., and Wallington, T. J.: Atmospheric
chemistry of small organic peroxy radicals, J. Geophys. Res., D106, 12157–12182, 2001.
Vaughan, S., Canosa-Mas, C. E., Pfrang, C., Shallcross, D. E., Watson, L.,
and Wayne, R. P.: Kinetic studies of reactions of the nitrate radical
(NO3) with peroxy radicals (RO2): an indirect source of OH at
night?, Phys. Chem. Chem. Phys., 8, 3749–3760, 2006.
Vereecken, L. and Peeters, J.: Theoretical investigation of the role of
intramolecular hydrogen bonding in β-hydroxyethoxy and β-hydroxyethylperoxy radicals in the tropospheric oxidation of ethene, J.
Phys. Chem. A, 103, 1768–1775, 1999.
Vereecken, L. and Peeters, J.: Non-traditional (per)oxy ring-closure paths
in the atmospheric oxidation of isoprene and monoterpenes, J. Phys. Chem. A,
108, 5197–5204, 2004.
Vereecken, L., Peeters, J., Orlando, J. J., Tyndall, G. S., and Ferronato,
C.: Decomposition of β-hydroxypropoxy radicals in the OH-initiated
oxidation of propene. A theoretical and experimental study J. Phys. Chem. A,
103, 4693–4702, 1999.
Vereecken, L., Aumont, B., Barnes, I., Bozzelli, J. W., Goldman, M. J.,
Green, W. H., Madronich, S., McGillen, M. R., Mellouki, A., Orlando, J. J.,
Picquet-Varrault, B., Rickard, A. R., Stockwell, W. R., Wallington, T. J.,
and Carter, W. P. L.: Perspective on mechanism development and
structure-activity relationships for gas-phase atmospheric chemistry, Int.
J. Chem. Kinet., 50, 435–469, 2018.
Villenave, E. and Lesclaux, R.: Kinetics of the cross reactions of
CH3O2 and C2H5O2 radicals with selected peroxy
radicals, J. Phys. Chem., 100, 14372–14382, 1996.
Villenave, E., Lesclaux, R., Seefeld, S., and Stockwell, W. R.: Kinetics
and atmospheric implications of peroxy radical cross reactions involving the
CH3C(O)O2 radical, J. Geophys. Res., 103, 25273–25285, 1998.
Walker, H. M., Stone, D., Ingham, T., Vaughan, S., Cain, M., Jones, R. L., Kennedy, O. J., McLeod, M., Ouyang, B., Pyle, J., Bauguitte, S., Bandy, B., Forster, G., Evans, M. J., Hamilton, J. F., Hopkins, J. R., Lee, J. D., Lewis, A. C., Lidster, R. T., Punjabi, S., Morgan, W. T., and Heard, D. E.: Night-time measurements of HOx during the RONOCO project and analysis of the sources of HO2, Atmos. Chem. Phys., 15, 8179–8200, https://doi.org/10.5194/acp-15-8179-2015, 2015.
Wallington, T. J., Hurley, M. D., Maurer, T., Barnes, I., Becker, K. H.,
Tyndall, G. S., Orlando, J. J., Pimentel, A. S., and Bilde, M.: Atmospheric
oxidation mechanism of methyl formate, J. Phys. Chem. A, 105, 5146–5154,
2001.
Wennberg, P. O., Bates, K. H., Crounse, J. D., Dodson, L. G., McVay, R. C.,
Mertens, L. A., Nguyen, T. B., Praske, E., Schwantes, R. H., Smarte, M. D.,
St Clair, J. M., Teng A. P., Zhang, X., and Seinfeld, J. H.: Gas-phase
reactions of isoprene and its major oxidation products, Chem. Rev., 118,
3337–3390, 2018.
Winiberg, F. A. F., Dillon, T. J., Orr, S. C., Groß, C. B. M., Bejan, I., Brumby, C. A., Evans, M. J., Smith, S. C., Heard, D. E., and Seakins, P. W.: Direct measurements of OH and other product yields from the HO2+CH3C(O)O2 reaction, Atmos. Chem. Phys., 16, 4023–4042, https://doi.org/10.5194/acp-16-4023-2016, 2016.
Xu, L., Møller, K. H., Crounse, J. D., Otkjær, R. V., Kjaergaard, H.
G., and Wennberg, P. O.: Unimolecular reactions of peroxy radicals formed in
the oxidation of α-pinene and β-pinene by hydroxyl radicals,
J. Phys. Chem. A., 123, 1661–1674, https://doi.org/10.1021/acs.jpca.8b11726, 2019.
Yan, C., Kocevska, S., and Krasnoperov, L. N.: Kinetics of the reaction of
CH3O2 radicals with OH studied over the 292–526 K temperature
range, J. Phys. Chem. A, 120, 6111–6121, 2016.
Yeh, G. K. and Ziemann, P. J.: Alkyl nitrate formation from the reactions of
C8-C14 n-alkanes with OH radicals in the presence of NOx:
measured yields with essential corrections for gas-wall partitioning. J.
Phys. Chem. A, 118, 8147–8157, https://doi.org/10.1021/jp500631v, 2014a.
Yeh, G. K. and Ziemann, P. J.: identification and yields of
1,4-hydroxynitrates formed from the reactions of C8-C16
n-alkanes with OH radicals in the presence of NOx, J. Phys. Chem. A, 118,
8797–8806, https://doi.org/10.1021/jp500631v, 2014b.
Zabel, F., Reimer, A., Becker, K. H., and Fink, E. H.: Thermal decomposition
of alkyl peroxynitrates, J. Phys. Chem., 93, 5500–5507, 1989.
Zhang, X., McVay, R., Huang, D. D., Dalleska, N. F., Aumont, B., Flagan,
R. C., and Seinfeld, J. H.: Formation and evolution of molecular products in
alpha-pinene secondary organic aerosol, P. Natl. Acad. Sci. USA, 112,
14168–14173, 2015.
Ziemann, P. J.: Evidence for low-volatility diacyl peroxides as a nucleating
agent and major component of aerosol formed from reactions of O3 with
cyclohexene and homologous compounds, J. Phys. Chem. A, 106, 4390–4402,
https://doi.org/10.1021/jp012925m, 2002.
Download
- Article
(1832 KB) - Full-text XML
Short summary
Organic compounds are emitted in large amounts from natural and human-influenced sources. Peroxy radicals are key intermediates formed during oxidation of organic compounds, and play a central role in mechanisms forming pollutants such as ozone and organic particles. Due to the large number of different peroxy radicals formed, it is impossible to study the rates of all of their reactions, and most have to be estimated. Updated and new estimation methods are reported for use in atmospheric models
Organic compounds are emitted in large amounts from natural and human-influenced sources. Peroxy...
Altmetrics
Final-revised paper
Preprint