Articles | Volume 22, issue 9
https://doi.org/10.5194/acp-22-6167-2022
© Author(s) 2022. 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-22-6167-2022
© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
11 May 2022
Research article |
| 11 May 2022
| 11 May 2022
Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction
Mike J. Newland
CORRESPONDING AUTHOR
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, UK
now at: ICARE-CNRS, 1 C Av. de la Recherche Scientifique, 45071 Orléans CEDEX 2, France
Camille Mouchel-Vallon
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, UK
now at: Laboratoire d'Aérologie, Université de Toulouse, CNRS, UPS, Toulouse, France
Richard Valorso
Univ Paris Est Creteil and Université de Paris, CNRS, LISA, 94010 Créteil, France
Bernard Aumont
Univ Paris Est Creteil and Université de Paris, CNRS, LISA, 94010 Créteil, France
Luc Vereecken
Forschungszentrum Jülich GmbH, Institute for Energy and Climate, IEK-8 Troposphere, 52428 Jülich, Germany
Michael E. Jenkin
Atmospheric Chemistry Services, Okehampton, Devon, EX20 4QB, UK
Andrew R. Rickard
Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, UK
National Centre for Atmospheric Science, Wolfson Atmospheric Chemistry Laboratories, University of York, York, UK
Related authors
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.
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.
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.
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.
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.
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.
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.
Mike J. Newland, Patricia Martinerie, Emmanuel Witrant, Detlev Helmig, David R. Worton, Chris Hogan, William T. Sturges, and Claire E. Reeves
Atmos. Chem. Phys., 17, 8269–8283, https://doi.org/10.5194/acp-17-8269-2017, https://doi.org/10.5194/acp-17-8269-2017, 2017
Short summary
Short summary
We report increasing levels of alkyl nitrates in the Northern Hemisphere atmosphere between 1960 and the mid-1990s. These increases are symptomatic of large-scale changes to the chemical composition of the atmosphere, particularly with regards to the amounts of short-lived, reactive species. The observed increases are likely driven by increasing levels of nitrogen oxides. These changes have direct implications for the lifetimes of climate-relevant species in the atmosphere, such as methane.
Mathew A. Stiller-Reeve, Céline Heuzé, William T. Ball, Rachel H. White, Gabriele Messori, Karin van der Wiel, Iselin Medhaug, Annemarie H. Eckes, Amee O'Callaghan, Mike J. Newland, Sian R. Williams, Matthew Kasoar, Hella Elisa Wittmeier, and Valerie Kumer
Hydrol. Earth Syst. Sci., 20, 2965–2973, https://doi.org/10.5194/hess-20-2965-2016, https://doi.org/10.5194/hess-20-2965-2016, 2016
Short summary
Short summary
Scientific writing must improve and the key to long-term improvement of scientific writing lies with the early-career scientist (ECS). We introduce the ClimateSnack project, which aims to motivate ECSs to start writing groups around the world to improve their skills together. Writing groups offer many benefits but can be a challenge to keep going. Several ClimateSnack writing groups formed, and this paper examines why some of the groups flourished and others dissolved.
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.
M. J. Newland, C. E. Reeves, D. E. Oram, J. C. Laube, W. T. Sturges, C. Hogan, P. Begley, and P. J. Fraser
Atmos. Chem. Phys., 13, 5551–5565, https://doi.org/10.5194/acp-13-5551-2013, https://doi.org/10.5194/acp-13-5551-2013, 2013
Barbara Ervens, Andrew Rickard, Bernard Aumont, William P. L. Carter, Max McGillen, Abdelwahid Mellouki, John Orlando, Bénédicte Picquet-Varrault, Paul Seakins, William R. Stockwell, Luc Vereecken, and Timothy J. Wallington
Atmos. Chem. Phys., 24, 13317–13339, https://doi.org/10.5194/acp-24-13317-2024, https://doi.org/10.5194/acp-24-13317-2024, 2024
Short summary
Short summary
Chemical mechanisms describe the chemical processes in atmospheric models that are used to describe the changes in 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 the advances and needs of experimental and theoretical research activities needed to build reliable chemical mechanisms.
Lauri Franzon, Marie Camredon, Richard Valorso, Bernard Aumont, and Theo Kurtén
Atmos. Chem. Phys., 24, 11679–11699, https://doi.org/10.5194/acp-24-11679-2024, https://doi.org/10.5194/acp-24-11679-2024, 2024
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 qualitatively investigate a recently discovered chemical reaction channel for one of the most important short-lived radical compounds, peroxy radicals, and discover which of these reactions are most atmospherically important.
Rhianna Louise Evans, Daniel Jack Bryant, Aristeidis Voliotis, Dawei Hu, Huihui Wu, Sara Aisyah Syafira, Osayomwanbor Ebenezer Oghama, Gordon McFiggans, Jacqueline Fiona Hamilton, and Andrew Robert Rickard
EGUsphere, https://doi.org/10.5194/egusphere-2024-2642, https://doi.org/10.5194/egusphere-2024-2642, 2024
Short summary
Short summary
The chemical composition of organic aerosol derived from wood burning emissions under different burning conditions was characterised. Fresh emissions from flaming and smouldering were largely aromatic in nature whereas upon aging the aromatic content decreased. This decrease was greater for smouldering due to the loss of toxic polyaromatic species. Whereas under flaming conditions highly toxic polyaromatic species were produced. These differences present an important challenge for policy.
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
Atmos. Chem. Phys., 24, 9031–9044, https://doi.org/10.5194/acp-24-9031-2024, https://doi.org/10.5194/acp-24-9031-2024, 2024
Short summary
Short summary
The impact of combined air quality and carbon neutrality policies on O3 formation in Beijing was investigated. Emissions inventory data were 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 emissions of organic pollutants.
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.
Maud Leriche, Pierre Tulet, Laurent Deguillaume, Frédéric Burnet, Aurélie Colomb, Agnès Borbon, Corinne Jambert, Valentin Duflot, Stéphan Houdier, Jean-Luc Jaffrezo, Mickaël Vaïtilingom, Pamela Dominutti, Manon Rocco, Camille Mouchel-Vallon, Samira El Gdachi, Maxence Brissy, Maroua Fathalli, Nicolas Maury, Bert Verreyken, Crist Amelynck, Niels Schoon, Valérie Gros, Jean-Marc Pichon, Mickael Ribeiro, Eric Pique, Emmanuel Leclerc, Thierry Bourrianne, Axel Roy, Eric Moulin, Joël Barrie, Jean-Marc Metzger, Guillaume Péris, Christian Guadagno, Chatrapatty Bhugwant, Jean-Mathieu Tibere, Arnaud Tournigand, Evelyn Freney, Karine Sellegri, Anne-Marie Delort, Pierre Amato, Muriel Joly, Jean-Luc Baray, Pascal Renard, Angelica Bianco, Anne Réchou, and Guillaume Payen
Atmos. Chem. Phys., 24, 4129–4155, https://doi.org/10.5194/acp-24-4129-2024, https://doi.org/10.5194/acp-24-4129-2024, 2024
Short summary
Short summary
Aerosol particles in the atmosphere play a key role in climate change and air pollution. A large number of aerosol particles are formed from the oxidation of volatile organic compounds (VOCs and secondary organic aerosols – SOA). An important field campaign was organized on Réunion in March–April 2019 to understand the formation of SOA in a tropical atmosphere mostly influenced by VOCs emitted by forest and in the presence of clouds. This work synthesizes the results of this campaign.
Ernst-Peter Röth and Luc Vereecken
Atmos. Chem. Phys., 24, 2625–2638, https://doi.org/10.5194/acp-24-2625-2024, https://doi.org/10.5194/acp-24-2625-2024, 2024
Short summary
Short summary
The paper presents the radical and molecular product quantum yields in the photolysis reaction of CHDO at wavelengths above 300 nm. Two different approaches based on literature data are used, with results falling within both approaches' uncertainty ranges. Simple functional forms are presented for use in photochemical models of the atmosphere.
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.
Hao Luo, Luc Vereecken, Hongru Shen, Sungah Kang, Iida Pullinen, Mattias Hallquist, Hendrik Fuchs, Andreas Wahner, Astrid Kiendler-Scharr, Thomas F. Mentel, and Defeng Zhao
Atmos. Chem. Phys., 23, 7297–7319, https://doi.org/10.5194/acp-23-7297-2023, https://doi.org/10.5194/acp-23-7297-2023, 2023
Short summary
Short summary
Oxidation of limonene, an element emitted by trees and chemical products, by OH, a daytime oxidant, forms many highly oxygenated organic molecules (HOMs), including C10-20 compounds. HOMs play an important role in new particle formation and growth. HOM formation can be explained by the chemistry of peroxy radicals. We found that a minor branching ratio initial pathway plays an unexpected, significant role. Considering this pathway enables accurate simulations of HOMs and other concentrations.
Philip T. M. Carlsson, Luc Vereecken, Anna Novelli, François Bernard, Steven S. Brown, Bellamy Brownwood, Changmin Cho, John N. Crowley, Patrick Dewald, Peter M. Edwards, Nils Friedrich, Juliane L. Fry, Mattias Hallquist, Luisa Hantschke, Thorsten Hohaus, Sungah Kang, Jonathan Liebmann, Alfred W. Mayhew, Thomas Mentel, David Reimer, Franz Rohrer, Justin Shenolikar, Ralf Tillmann, Epameinondas Tsiligiannis, Rongrong Wu, Andreas Wahner, Astrid Kiendler-Scharr, and Hendrik Fuchs
Atmos. Chem. Phys., 23, 3147–3180, https://doi.org/10.5194/acp-23-3147-2023, https://doi.org/10.5194/acp-23-3147-2023, 2023
Short summary
Short summary
The investigation of the night-time oxidation of the most abundant hydrocarbon, isoprene, in chamber experiments shows the importance of reaction pathways leading to epoxy products, which could enhance particle formation, that have so far not been accounted for. The chemical lifetime of organic nitrates from isoprene is long enough for the majority to be further oxidized the next day by daytime oxidants.
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.
Yindong Guo, Hongru Shen, Iida Pullinen, Hao Luo, Sungah Kang, Luc Vereecken, Hendrik Fuchs, Mattias Hallquist, Ismail-Hakki Acir, Ralf Tillmann, Franz Rohrer, Jürgen Wildt, Astrid Kiendler-Scharr, Andreas Wahner, Defeng Zhao, and Thomas F. Mentel
Atmos. Chem. Phys., 22, 11323–11346, https://doi.org/10.5194/acp-22-11323-2022, https://doi.org/10.5194/acp-22-11323-2022, 2022
Short summary
Short summary
The oxidation of limonene, a common volatile emitted by trees and chemical products, by NO3, a nighttime oxidant, forms many highly oxygenated organic molecules (HOM), including C10-30 compounds. Most of the HOM are second-generation organic nitrates, in which carbonyl-substituted C10 nitrates accounted for a major fraction. Their formation can be explained by chemistry of peroxy radicals. HOM, especially low-volatile ones, play an important role in nighttime new particle formation and growth.
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.
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.
Philipp G. Eger, Luc Vereecken, Rolf Sander, Jan Schuladen, Nicolas Sobanski, Horst Fischer, Einar Karu, Jonathan Williams, Ville Vakkari, Tuukka Petäjä, Jos Lelieveld, Andrea Pozzer, and John N. Crowley
Atmos. Chem. Phys., 21, 14333–14349, https://doi.org/10.5194/acp-21-14333-2021, https://doi.org/10.5194/acp-21-14333-2021, 2021
Short summary
Short summary
We determine the impact of pyruvic acid photolysis on the formation of acetaldehyde and peroxy radicals during summer and autumn in the Finnish boreal forest using a data-constrained box model. Our results are dependent on the chosen scenario in which the overall quantum yield and the photolysis products are varied. We highlight that pyruvic acid photolysis can be an important contributor to acetaldehyde and peroxy radical formation in remote, forested regions.
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.
Rongrong Wu, Luc Vereecken, Epameinondas Tsiligiannis, Sungah Kang, Sascha R. Albrecht, Luisa Hantschke, Defeng Zhao, Anna Novelli, Hendrik Fuchs, Ralf Tillmann, Thorsten Hohaus, Philip T. M. Carlsson, Justin Shenolikar, François Bernard, John N. Crowley, Juliane L. Fry, Bellamy Brownwood, Joel A. Thornton, Steven S. Brown, Astrid Kiendler-Scharr, Andreas Wahner, Mattias Hallquist, and Thomas F. Mentel
Atmos. Chem. Phys., 21, 10799–10824, https://doi.org/10.5194/acp-21-10799-2021, https://doi.org/10.5194/acp-21-10799-2021, 2021
Short summary
Short summary
Isoprene is the biogenic volatile organic compound with the largest emissions rates. The nighttime reaction of isoprene with the NO3 radical has a large potential to contribute to SOA. We classified isoprene nitrates into generations and proposed formation pathways. Considering the potential functionalization of the isoprene nitrates we propose that mainly isoprene dimers contribute to SOA formation from the isoprene NO3 reactions with at least a 5 % mass yield.
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.
Defeng Zhao, Iida Pullinen, Hendrik Fuchs, Stephanie Schrade, Rongrong Wu, Ismail-Hakki Acir, Ralf Tillmann, Franz Rohrer, Jürgen Wildt, Yindong Guo, Astrid Kiendler-Scharr, Andreas Wahner, Sungah Kang, Luc Vereecken, and Thomas F. Mentel
Atmos. Chem. Phys., 21, 9681–9704, https://doi.org/10.5194/acp-21-9681-2021, https://doi.org/10.5194/acp-21-9681-2021, 2021
Short summary
Short summary
The reaction of isoprene, a biogenic volatile organic compound with the globally largest emission rates, with NO3, an nighttime oxidant influenced heavily by anthropogenic emissions, forms a large number of highly oxygenated organic molecules (HOM). These HOM are formed via one or multiple oxidation steps, followed by autoxidation. Their total yield is much higher than that in the daytime oxidation of isoprene. They may play an important role in nighttime organic aerosol formation and growth.
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.
Juan Miguel González-Sánchez, Nicolas Brun, Junteng Wu, Julien Morin, Brice Temime-Roussel, Sylvain Ravier, Camille Mouchel-Vallon, Jean-Louis Clément, and Anne Monod
Atmos. Chem. Phys., 21, 4915–4937, https://doi.org/10.5194/acp-21-4915-2021, https://doi.org/10.5194/acp-21-4915-2021, 2021
Short summary
Short summary
Organic nitrates play a crucial role in air pollution as they are considered NOx reservoirs. This work lights up the importance of their reactions with OH radicals in the aqueous phase (cloud/fog, wet aerosol), which is slower than in the gas phase. For compounds that significantly partition in water such as polyfunctional biogenic nitrates, these aqueous-phase reactions should drive their atmospheric removal, leading to a broader spatial distribution of NOx than previously accounted for.
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.
Matias Berasategui, Damien Amedro, Luc Vereecken, Jos Lelieveld, and John N. Crowley
Atmos. Chem. Phys., 20, 13541–13555, https://doi.org/10.5194/acp-20-13541-2020, https://doi.org/10.5194/acp-20-13541-2020, 2020
Short summary
Short summary
Peracetic acid is one of the most abundant organic peroxides in the atmosphere. We combine experiments and theory to show that peracetic acid reacts orders of magnitude more slowly with OH than presently accepted, which results in a significant extension of its atmospheric lifetime.
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.
Mei-Tsan Kuo, Isabelle Weber, Christa Fittschen, Luc Vereecken, and Jim Jr-Min Lin
Atmos. Chem. Phys., 20, 12983–12993, https://doi.org/10.5194/acp-20-12983-2020, https://doi.org/10.5194/acp-20-12983-2020, 2020
Short summary
Short summary
Dimethyl sulfide (DMS) is the major sulfur-containing species in the troposphere. Previous work by Newland et al. (2015) reported very high reactivity of isoprene-derived Criegee intermediates (CIs) towards DMS. By monitoring CIs with direct UV absorption, we found CI + DMS reactions are very slow, in contrast to the results of Newland et al. (2015), suggesting these CIs would not oxidize atmospheric DMS at any substantial level.
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.
Luc Vereecken and Barbara Nozière
Atmos. Chem. Phys., 20, 7429–7458, https://doi.org/10.5194/acp-20-7429-2020, https://doi.org/10.5194/acp-20-7429-2020, 2020
Short summary
Short summary
Alkyl peroxy radicals, RO2, are important intermediates in the oxidation of organic material in the atmosphere. It was shown earlier that hydrogen atom migration within RO2 can be important and results in the formation of additional oxidants and large highly oxygenated molecules that lead to more and larger aerosols. In this work we propose a method for predicting the chemical rate for these H migrations in RO2, helping atmospheric models to correctly include these reactions.
Simon Rosanka, Giang H. T. Vu, Hue M. T. Nguyen, Tien V. Pham, Umar Javed, Domenico Taraborrelli, and Luc Vereecken
Atmos. Chem. Phys., 20, 6671–6686, https://doi.org/10.5194/acp-20-6671-2020, https://doi.org/10.5194/acp-20-6671-2020, 2020
Short summary
Short summary
Isocyanic acid, HNCO, is a toxic chemical compound emitted to the atmosphere by biomass burning and by unwanted release in NOx mitigation systems in vehicles such as the AdBlue system. We have studied the loss processes of HNCO, finding that it is unreactive to most atmospheric oxidants and thus has a long chemical lifetime. The main removal is then by deposition on surfaces and transition to aqueous phase, such as clouds. The long lifetime also allows it to be transported to the stratosphere.
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.
Anna Novelli, Luc Vereecken, Birger Bohn, Hans-Peter Dorn, Georgios I. Gkatzelis, Andreas Hofzumahaus, Frank Holland, David Reimer, Franz Rohrer, Simon Rosanka, Domenico Taraborrelli, Ralf Tillmann, Robert Wegener, Zhujun Yu, Astrid Kiendler-Scharr, Andreas Wahner, and Hendrik Fuchs
Atmos. Chem. Phys., 20, 3333–3355, https://doi.org/10.5194/acp-20-3333-2020, https://doi.org/10.5194/acp-20-3333-2020, 2020
Short summary
Short summary
Experimental evidence from a simulation chamber study shows that the regeneration efficiency of the hydroxyl radical is maintained globally at values higher than 0.5 for a wide range of nitrogen oxide concentrations as a result of isomerizations of peroxy radicals originating from the OH oxidation of isoprene. The available models were tested, and suggestions on how to improve their ability to reproduce the measured radical and oxygenated volatile organic compound concentrations are provided.
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.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, and Andrew R. Rickard
Atmos. Chem. Phys., 19, 7691–7717, https://doi.org/10.5194/acp-19-7691-2019, https://doi.org/10.5194/acp-19-7691-2019, 2019
Short summary
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
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.
Hendrik Fuchs, Sascha Albrecht, Ismail–Hakki Acir, Birger Bohn, Martin Breitenlechner, Hans-Peter Dorn, Georgios I. Gkatzelis, Andreas Hofzumahaus, Frank Holland, Martin Kaminski, Frank N. Keutsch, Anna Novelli, David Reimer, Franz Rohrer, Ralf Tillmann, Luc Vereecken, Robert Wegener, Alexander Zaytsev, Astrid Kiendler-Scharr, and Andreas Wahner
Atmos. Chem. Phys., 18, 8001–8016, https://doi.org/10.5194/acp-18-8001-2018, https://doi.org/10.5194/acp-18-8001-2018, 2018
Short summary
Short summary
The photooxidation of methyl vinyl ketone MVK, one of the most important products of isoprene that is emitted by plants, was investigated in the atmospheric simulation chamber SAPHIR for conditions found in forested areas. The comparison of measured trace gas time series with model calculations shows a gap in the understanding of radical chemistry in the MVK oxidation scheme. The possibility of unimolecular isomerization reactions were investigated by means of quantum-chemical calculations.
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.
Clémence Rose, Nadine Chaumerliac, Laurent Deguillaume, Hélène Perroux, Camille Mouchel-Vallon, Maud Leriche, Luc Patryl, and Patrick Armand
Atmos. Chem. Phys., 18, 2225–2242, https://doi.org/10.5194/acp-18-2225-2018, https://doi.org/10.5194/acp-18-2225-2018, 2018
Short summary
Short summary
A detailed aqueous phase mechanism CLEPS 1.1 is coupled with warm microphysics including activation of aerosol particles into cloud droplets. Simulated aqueous concentrations of carboxylic acids are close to the long-term measurements conducted at Puy de Dôme (France). Sensitivity tests show that formic and acetic acids mainly originate from the gas phase with highly variable aqueous-phase reactivity depending on cloud pH, while C3–C4 carboxylic acids mainly originate from the particulate phase.
Stephan Keßel, David Cabrera-Perez, Abraham Horowitz, Patrick R. Veres, Rolf Sander, Domenico Taraborrelli, Maria Tucceri, John N. Crowley, Andrea Pozzer, Christof Stönner, Luc Vereecken, Jos Lelieveld, and Jonathan Williams
Atmos. Chem. Phys., 17, 8789–8804, https://doi.org/10.5194/acp-17-8789-2017, https://doi.org/10.5194/acp-17-8789-2017, 2017
Short summary
Short summary
In this study we identify an often overlooked stable oxide of carbon, namely carbon suboxide (C3O2), in ambient air. We have made C3O2 and in the laboratory determined its absorption cross section data and the rate of reaction with two important atmospheric oxidants, OH and O3. By incorporating known sources and sinks in a global model we have generated a first global picture of the distribution of this species in the atmosphere.
Mike J. Newland, Patricia Martinerie, Emmanuel Witrant, Detlev Helmig, David R. Worton, Chris Hogan, William T. Sturges, and Claire E. Reeves
Atmos. Chem. Phys., 17, 8269–8283, https://doi.org/10.5194/acp-17-8269-2017, https://doi.org/10.5194/acp-17-8269-2017, 2017
Short summary
Short summary
We report increasing levels of alkyl nitrates in the Northern Hemisphere atmosphere between 1960 and the mid-1990s. These increases are symptomatic of large-scale changes to the chemical composition of the atmosphere, particularly with regards to the amounts of short-lived, reactive species. The observed increases are likely driven by increasing levels of nitrogen oxides. These changes have direct implications for the lifetimes of climate-relevant species in the atmosphere, such as methane.
Anna Novelli, Korbinian Hens, Cheryl Tatum Ernest, Monica Martinez, Anke C. Nölscher, Vinayak Sinha, Pauli Paasonen, Tuukka Petäjä, Mikko Sipilä, Thomas Elste, Christian Plass-Dülmer, Gavin J. Phillips, Dagmar Kubistin, Jonathan Williams, Luc Vereecken, Jos Lelieveld, and Hartwig Harder
Atmos. Chem. Phys., 17, 7807–7826, https://doi.org/10.5194/acp-17-7807-2017, https://doi.org/10.5194/acp-17-7807-2017, 2017
Short summary
Short summary
The ambient concentration of stabilised Criegee intermediates (SCIs) was estimated for two
environments using field data. The low concentrations predicted indicate that SCIs are
unlikely to have a large impact on atmospheric chemistry. Concurrent measurements of an OH background signal using the Mainz IPI-LIF-FAGE instrument were found to be consistent with the chemistry of SCIs during the measurement campaigns.
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.
Martin Kaminski, Hendrik Fuchs, Ismail-Hakki Acir, Birger Bohn, Theo Brauers, Hans-Peter Dorn, Rolf Häseler, Andreas Hofzumahaus, Xin Li, Anna Lutz, Sascha Nehr, Franz Rohrer, Ralf Tillmann, Luc Vereecken, Robert Wegener, and Andreas Wahner
Atmos. Chem. Phys., 17, 6631–6650, https://doi.org/10.5194/acp-17-6631-2017, https://doi.org/10.5194/acp-17-6631-2017, 2017
Short summary
Short summary
Monoterpenes emitted by trees are among the volatile organic compounds with the highest global emission rates. The atmospheric degradation of the monoterpene β-pinene was investigated in the atmosphere simulation chamber SAPHIR in Jülich under low NOx and atmospheric β-pinene concentrations. While the budget of OH was balanced, both OH and HO2 concentrations were underestimated in the simulation results. These observations suggest the existence of unaccounted sources of HO2.
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.
Mathew A. Stiller-Reeve, Céline Heuzé, William T. Ball, Rachel H. White, Gabriele Messori, Karin van der Wiel, Iselin Medhaug, Annemarie H. Eckes, Amee O'Callaghan, Mike J. Newland, Sian R. Williams, Matthew Kasoar, Hella Elisa Wittmeier, and Valerie Kumer
Hydrol. Earth Syst. Sci., 20, 2965–2973, https://doi.org/10.5194/hess-20-2965-2016, https://doi.org/10.5194/hess-20-2965-2016, 2016
Short summary
Short summary
Scientific writing must improve and the key to long-term improvement of scientific writing lies with the early-career scientist (ECS). We introduce the ClimateSnack project, which aims to motivate ECSs to start writing groups around the world to improve their skills together. Writing groups offer many benefits but can be a challenge to keep going. Several ClimateSnack writing groups formed, and this paper examines why some of the groups flourished and others dissolved.
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
M. J. Newland, C. E. Reeves, D. E. Oram, J. C. Laube, W. T. Sturges, C. Hogan, P. Begley, and P. J. Fraser
Atmos. Chem. Phys., 13, 5551–5565, https://doi.org/10.5194/acp-13-5551-2013, https://doi.org/10.5194/acp-13-5551-2013, 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)
Seasonal, regional, and vertical characteristics of high-carbon-monoxide plumes along with their associated ozone anomalies, as seen by IAGOS between 2002 and 2019
The potential of drone observations to improve air quality predictions by 4D-Var
Process analysis of elevated concentrations of organic acids at Whiteface Mountain, New York
Ozone source attribution in polluted European areas during summer 2017 as simulated with MECO(n)
Opinion: Challenges and needs of tropospheric chemical mechanism development
The atmospheric oxidizing capacity in China – Part 2: Sensitivity to emissions of primary pollutants
Role of chemical production and depositional losses on formaldehyde in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM)
Review of source analyses of ambient volatile organic compounds considering reactive losses: methods of reducing loss effects, impacts of losses, and sources
Interpreting summertime hourly variation of NO2 columns with implications for geostationary satellite applications
An investigation into atmospheric nitrous acid (HONO) processes in South Korea
Performance evaluation of UKESM1 for surface ozone across the pan-tropics
Constraining light dependency in modeled emissions through comparison to observed biogenic volatile organic compound (BVOC) concentrations in a southeastern US forest
A global re-analysis of regionally resolved emissions and atmospheric mole fractions of SF6 for the period 2005–2021
Tropospheric ozone precursors: global and regional distributions, trends, and variability
The contribution of transport emissions to ozone mixing ratios and methane lifetime in 2015 and 2050 in the Shared Socioeconomic Pathways (SSPs)
Ether and ester formation from peroxy radical recombination: a qualitative reaction channel analysis
ACEIC: a comprehensive anthropogenic chlorine emission inventory for China
Impact of methane and other precursor emission reductions on surface ozone in Europe: scenario analysis using the European Monitoring and Evaluation Programme (EMEP) Meteorological Synthesizing Centre – West (MSC-W) model
Verifying national inventory-based combustion emissions of CO2 across the UK and mainland Europe using satellite observations of atmospheric CO and CO2
An improved estimate of inorganic iodine emissions from the ocean using a coupled surface microlayer box model
Impact of improved representation of volatile organic compound emissions and production of NOx reservoirs on modeled urban ozone production
The effect of different climate and air quality policies in China on in situ ozone production in Beijing
Assessing the relative impacts of satellite ozone and its precursor observations to improve global tropospheric ozone analysis using multiple chemical reanalysis systems
Evaluating present-day and future impacts of agricultural ammonia emissions on atmospheric chemistry and climate
Enhancing long-term trend simulation of the global tropospheric hydroxyl (TOH) and its drivers from 2005 to 2019: a synergistic integration of model simulations and satellite observations
Intercomparison of GEOS-Chem and CAM-chem tropospheric oxidant chemistry within the Community Earth System Model version 2 (CESM2)
Development of a detailed gaseous oxidation scheme of naphthalene for secondary organic aerosol (SOA) formation and speciation
Air pollution satellite-based CO2 emission inversion: system evaluation, sensitivity analysis, and future perspective
Anthropogenic emission controls reduce summertime ozone-temperature sensitivity in the United States
Large contributions of soil emissions to the atmospheric nitrogen budget and their impacts on air quality and temperature rise in North China
Why did ozone concentrations remain high during Shanghai's static management? A statistical and radical-chemistry perspective
Impact of introducing electric vehicles on ground-level O3 and PM2.5 in the Greater Tokyo Area: Yearly trends and the importance of changes in the Urban Heat Island effect
Revising VOC emissions speciation improves the simulation of global background ethane and propane
Changes in South American surface ozone trends: exploring the influences of precursors and extreme events
Evaluating NOx stack plume emissions using a high-resolution atmospheric chemistry model and satellite-derived NO2 columns
NOx emissions in France in 2019–2021 as estimated by the high-spatial-resolution assimilation of TROPOMI NO2 observations
Urban ozone formation and sensitivities to volatile chemical products, cooking emissions, and NOx across the Los Angeles Basin
Aggravated surface O3 pollution primarily driven by meteorological variations in China during the 2020 COVID-19 pandemic lockdown period
Identifying decadal trends in deweathered concentrations of criteria air pollutants in Canadian urban atmospheres with machine learning approaches
Evaluation of modelled versus observed non-methane volatile organic compounds at European Monitoring and Evaluation Programme sites in Europe
Constraining non-methane VOC emissions with TROPOMI HCHO observations: impact on summertime ozone simulation in August 2022 in China
Insights on ozone pollution control in urban areas by decoupling meteorological factors based on machine learning
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
Investigating processes influencing simulation of local Arctic wintertime anthropogenic pollution in Fairbanks, Alaska during ALPACA-2022
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
Thibaut Lebourgeois, Bastien Sauvage, Pawel Wolff, Béatrice Josse, Virginie Marécal, Yasmine Bennouna, Romain Blot, Damien Boulanger, Hannah Clark, Jean-Marc Cousin, Philippe Nedelec, and Valérie Thouret
Atmos. Chem. Phys., 24, 13975–14004, https://doi.org/10.5194/acp-24-13975-2024, https://doi.org/10.5194/acp-24-13975-2024, 2024
Short summary
Short summary
Our study examines intense-carbon-monoxide (CO) pollution events measured by commercial aircraft from the In-service Aircraft for a Global Observing System (IAGOS) research infrastructure. We combine these measurements with the SOFT-IO model to trace the origin of the observed CO. A comprehensive analysis of the geographical origin, source type, seasonal variation, and ozone levels of these pollution events is provided.
Hassnae Erraji, Philipp Franke, Astrid Lampert, Tobias Schuldt, Ralf Tillmann, Andreas Wahner, and Anne Caroline Lange
Atmos. Chem. Phys., 24, 13913–13934, https://doi.org/10.5194/acp-24-13913-2024, https://doi.org/10.5194/acp-24-13913-2024, 2024
Short summary
Short summary
Four-dimensional variational data assimilation allows for the simultaneous optimisation of initial values and emission rates by using trace-gas profiles from drone observations in a regional air quality model. Assimilated profiles positively impact the representation of air pollutants in the model by improving their vertical distribution and ground-level concentrations. This case study highlights the potential of drone data to enhance air quality analyses including local emission evaluation.
Christopher Lawrence, Mary Barth, John Orlando, Paul Casson, Richard Brandt, Daniel Kelting, Elizabeth Yerger, and Sara Lance
Atmos. Chem. Phys., 24, 13693–13713, https://doi.org/10.5194/acp-24-13693-2024, https://doi.org/10.5194/acp-24-13693-2024, 2024
Short summary
Short summary
This work uses chemical transport and box modeling to study the gas- and aqueous-phase production of organic acid concentrations measured in cloud water at the summit of Whiteface Mountain on 1 July 2018. Isoprene was the major source of formic, acetic, and oxalic acid. Gas-phase chemistry greatly underestimated formic and acetic acid, indicating missing sources, while cloud chemistry was a key source of oxalic acid. More studies of organic acids are required to better constrain their sources.
Markus Kilian, Volker Grewe, Patrick Jöckel, Astrid Kerkweg, Mariano Mertens, Andreas Zahn, and Helmut Ziereis
Atmos. Chem. Phys., 24, 13503–13523, https://doi.org/10.5194/acp-24-13503-2024, https://doi.org/10.5194/acp-24-13503-2024, 2024
Short summary
Short summary
Anthropogenic emissions are a major source of precursors of tropospheric ozone. As ozone formation is highly non-linear, we apply a global–regional chemistry–climate model with a source attribution method (tagging) to quantify the contribution of anthropogenic emissions to ozone. Our analysis shows that the contribution of European anthropogenic emissions largely increases during large ozone periods, indicating that emissions from these sectors drive ozone values.
Barbara Ervens, Andrew Rickard, Bernard Aumont, William P. L. Carter, Max McGillen, Abdelwahid Mellouki, John Orlando, Bénédicte Picquet-Varrault, Paul Seakins, William R. Stockwell, Luc Vereecken, and Timothy J. Wallington
Atmos. Chem. Phys., 24, 13317–13339, https://doi.org/10.5194/acp-24-13317-2024, https://doi.org/10.5194/acp-24-13317-2024, 2024
Short summary
Short summary
Chemical mechanisms describe the chemical processes in atmospheric models that are used to describe the changes in 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 the advances and needs of experimental and theoretical research activities needed to build reliable chemical mechanisms.
Jianing Dai, Guy P. Brasseur, Mihalis Vrekoussis, Maria Kanakidou, Kun Qu, Yijuan Zhang, Hongliang Zhang, and Tao Wang
Atmos. Chem. Phys., 24, 12943–12962, https://doi.org/10.5194/acp-24-12943-2024, https://doi.org/10.5194/acp-24-12943-2024, 2024
Short summary
Short summary
This paper employs a regional chemical transport model to quantify the sensitivity of air pollutants and photochemical parameters to specified emission reductions in China for representative winter and summer conditions. The study provides insights into further air quality control in China with reduced primary emissions.
T. Nash Skipper, Emma L. D'Ambro, Forwood C. Wiser, V. Faye McNeill, Rebecca H. Schwantes, Barron H. Henderson, Ivan R. Piletic, Colleen B. Baublitz, Jesse O. Bash, Andrew R. Whitehill, Lukas C. Valin, Asher P. Mouat, Jennifer Kaiser, Glenn M. Wolfe, Jason M. St. Clair, Thomas F. Hanisco, Alan Fried, Bryan K. Place, and Havala O.T. Pye
Atmos. Chem. Phys., 24, 12903–12924, https://doi.org/10.5194/acp-24-12903-2024, https://doi.org/10.5194/acp-24-12903-2024, 2024
Short summary
Short summary
We develop the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) version 2 to improve predictions of formaldehyde in ambient air compared to satellite-, aircraft-, and ground-based observations. With the updated chemistry, we estimate the cancer risk from inhalation exposure to ambient formaldehyde across the contiguous USA and predict that 40 % of this risk is controllable through reductions in anthropogenic emissions of nitrogen oxides and reactive organic carbon.
Baoshuang Liu, Yao Gu, Yutong Wu, Qili Dai, Shaojie Song, Yinchang Feng, and Philip K. Hopke
Atmos. Chem. Phys., 24, 12861–12879, https://doi.org/10.5194/acp-24-12861-2024, https://doi.org/10.5194/acp-24-12861-2024, 2024
Short summary
Short summary
Reactive loss of volatile organic compounds (VOCs) is a long-term issue yet to be resolved in VOC source analyses. We assess common methods of, and existing issues in, reducing losses, impacts of losses, and sources in current source analyses. We offer a potential supporting role for solving issues of VOC conversion. Source analyses of consumed VOCs that reacted to produce ozone and secondary organic aerosols can play an important role in the effective control of secondary pollution in air.
Deepangsu Chatterjee, Randall V. Martin, Chi Li, Dandan Zhang, Haihui Zhu, Daven K. Henze, James H. Crawford, Ronald C. Cohen, Lok N. Lamsal, and Alexander M. Cede
Atmos. Chem. Phys., 24, 12687–12706, https://doi.org/10.5194/acp-24-12687-2024, https://doi.org/10.5194/acp-24-12687-2024, 2024
Short summary
Short summary
We investigate the hourly variation of NO2 columns and surface concentrations by applying the GEOS-Chem model to interpret aircraft and ground-based measurements over the US and Pandora sun photometer measurements over the US, Europe, and Asia. Corrections to the Pandora columns and finer model resolution improve the modeled representation of the summertime hourly variation of total NO2 columns to explain the weaker hourly variation in NO2 columns than at the surface.
Kiyeon Kim, Kyung Man Han, Chul Han Song, Hyojun Lee, Ross Beardsley, Jinhyeok Yu, Greg Yarwood, Bonyoung Koo, Jasper Madalipay, Jung-Hun Woo, and Seogju Cho
Atmos. Chem. Phys., 24, 12575–12593, https://doi.org/10.5194/acp-24-12575-2024, https://doi.org/10.5194/acp-24-12575-2024, 2024
Short summary
Short summary
We incorporated each HONO process into the current CMAQ modeling framework to enhance the accuracy of HONO mixing ratio predictions. These results expand our understanding of HONO photochemistry and identify crucial sources of HONO that impact the total HONO budget in Seoul, South Korea. Through this investigation, we contribute to resolving discrepancies in understanding chemical transport models, with implications for better air quality management and environmental protection in the region.
Flossie Brown, Gerd Folberth, Stephen Sitch, Paulo Artaxo, Marijn Bauters, Pascal Boeckx, Alexander W. Cheesman, Matteo Detto, Ninong Komala, Luciana Rizzo, Nestor Rojas, Ines dos Santos Vieira, Steven Turnock, Hans Verbeeck, and Alfonso Zambrano
Atmos. Chem. Phys., 24, 12537–12555, https://doi.org/10.5194/acp-24-12537-2024, https://doi.org/10.5194/acp-24-12537-2024, 2024
Short summary
Short summary
Ozone is a pollutant that is detrimental to human and plant health. Ozone monitoring sites in the tropics are limited, so models are often used to understand ozone exposure. We use measurements from the tropics to evaluate ozone from the UK Earth system model, UKESM1. UKESM1 is able to capture the pattern of ozone in the tropics, except in southeast Asia, although it systematically overestimates it at all sites. This work highlights that UKESM1 can capture seasonal and hourly variability.
Namrata Shanmukh Panji, Deborah F. McGlynn, Laura E. R. Barry, Todd M. Scanlon, Manuel T. Lerdau, Sally E. Pusede, and Gabriel Isaacman-VanWertz
Atmos. Chem. Phys., 24, 12495–12507, https://doi.org/10.5194/acp-24-12495-2024, https://doi.org/10.5194/acp-24-12495-2024, 2024
Short summary
Short summary
Climate change will bring about changes in parameters that are currently used in global-scale models to calculate biogenic emissions. This study seeks to understand the factors driving these models by comparing long-term datasets of biogenic compounds to modeled emissions. We note that the light-dependent fractions currently used in models do not accurately represent regional observations. We provide evidence for the time-dependent variation in this parameter for future modifications to models.
Martin Vojta, Andreas Plach, Saurabh Annadate, Sunyoung Park, Gawon Lee, Pallav Purohit, Florian Lindl, Xin Lan, Jens Mühle, Rona L. Thompson, and Andreas Stohl
Atmos. Chem. Phys., 24, 12465–12493, https://doi.org/10.5194/acp-24-12465-2024, https://doi.org/10.5194/acp-24-12465-2024, 2024
Short summary
Short summary
We constrain the global emissions of the very potent greenhouse gas sulfur hexafluoride (SF6) between 2005 and 2021. We show that SF6 emissions are decreasing in the USA and in the EU, while they are substantially growing in China, leading overall to an increasing global emission trend. The national reports for the USA, EU, and China all underestimated their SF6 emissions. However, stringent mitigation measures can successfully reduce SF6 emissions, as can be seen in the EU emission trend.
Yasin Elshorbany, Jerald R. Ziemke, Sarah Strode, Hervé Petetin, Kazuyuki Miyazaki, Isabelle De Smedt, Kenneth Pickering, Rodrigo J. Seguel, Helen Worden, Tamara Emmerichs, Domenico Taraborrelli, Maria Cazorla, Suvarna Fadnavis, Rebecca R. Buchholz, Benjamin Gaubert, Néstor Y. Rojas, Thiago Nogueira, Thérèse Salameh, and Min Huang
Atmos. Chem. Phys., 24, 12225–12257, https://doi.org/10.5194/acp-24-12225-2024, https://doi.org/10.5194/acp-24-12225-2024, 2024
Short summary
Short summary
We investigated tropospheric ozone spatial variability and trends from 2005 to 2019 and related those to ozone precursors on global and regional scales. We also investigate the spatiotemporal characteristics of the ozone formation regime in relation to ozone chemical sources and sinks. Our analysis is based on remote sensing products of the tropospheric column of ozone and its precursors, nitrogen dioxide, formaldehyde, and total column CO, as well as ozonesonde data and model simulations.
Mariano Mertens, Sabine Brinkop, Phoebe Graf, Volker Grewe, Johannes Hendricks, Patrick Jöckel, Anna Lanteri, Sigrun Matthes, Vanessa S. Rieger, Mattia Righi, and Robin N. Thor
Atmos. Chem. Phys., 24, 12079–12106, https://doi.org/10.5194/acp-24-12079-2024, https://doi.org/10.5194/acp-24-12079-2024, 2024
Short summary
Short summary
We quantified the contributions of land transport, shipping, and aviation emissions to tropospheric ozone; its radiative forcing; and the reductions of the methane lifetime using chemistry-climate model simulations. The contributions were analysed for the conditions of 2015 and for three projections for the year 2050. The results highlight the challenges of mitigating ozone formed by emissions of the transport sector, caused by the non-linearitiy of the ozone chemistry and the long lifetime.
Lauri Franzon, Marie Camredon, Richard Valorso, Bernard Aumont, and Theo Kurtén
Atmos. Chem. Phys., 24, 11679–11699, https://doi.org/10.5194/acp-24-11679-2024, https://doi.org/10.5194/acp-24-11679-2024, 2024
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 qualitatively investigate a recently discovered chemical reaction channel for one of the most important short-lived radical compounds, peroxy radicals, and discover which of these reactions are most atmospherically important.
Siting Li, Yiming Liu, Yuqi Zhu, Yinbao Jin, Yingying Hong, Ao Shen, Yifei Xu, Haofan Wang, Haichao Wang, Xiao Lu, Shaojia Fan, and Qi Fan
Atmos. Chem. Phys., 24, 11521–11544, https://doi.org/10.5194/acp-24-11521-2024, https://doi.org/10.5194/acp-24-11521-2024, 2024
Short summary
Short summary
This study establishes an inventory of anthropogenic chlorine emissions in China in 2019 with expanded species (HCl, Cl-, Cl2, HOCl) and sources (41 specific sources). The inventory is validated by a modeling study against the observations. This study enhances the understanding of anthropogenic chlorine emissions in the atmosphere, identifies key sources, and provides scientific support for pollution control and climate change.
Willem E. van Caspel, Zbigniew Klimont, Chris Heyes, and Hilde Fagerli
Atmos. Chem. Phys., 24, 11545–11563, https://doi.org/10.5194/acp-24-11545-2024, https://doi.org/10.5194/acp-24-11545-2024, 2024
Short summary
Short summary
Methane in the atmosphere contributes to the production of ozone gas – an air pollutant and greenhouse gas. Our results highlight that simultaneous reductions in methane emissions help avoid offsetting the air pollution benefits already achieved by the already-approved precursor emission reductions by 2050 in the European Monitoring and Evaluation Programme region, while also playing an important role in bringing air pollution further down towards World Health Organization guideline limits.
Tia R. Scarpelli, Paul I. Palmer, Mark Lunt, Ingrid Super, and Arjan Droste
Atmos. Chem. Phys., 24, 10773–10791, https://doi.org/10.5194/acp-24-10773-2024, https://doi.org/10.5194/acp-24-10773-2024, 2024
Short summary
Short summary
Under the Paris Agreement, countries must track their anthropogenic greenhouse gas emissions. This study describes a method to determine self-consistent estimates for combustion emissions and natural fluxes of CO2 from atmospheric data. We report consistent estimates inferred using this approach from satellite data and ground-based data over Europe, suggesting that satellite data can be used to determine national anthropogenic CO2 emissions for countries where ground-based CO2 data are absent.
Ryan J. Pound, Lucy V. Brown, Mat J. Evans, and Lucy J. Carpenter
Atmos. Chem. Phys., 24, 9899–9921, https://doi.org/10.5194/acp-24-9899-2024, https://doi.org/10.5194/acp-24-9899-2024, 2024
Short summary
Short summary
Iodine-mediated loss of ozone to the ocean surface and the subsequent emission of iodine species has a large effect on the troposphere. Here we combine recent experimental insights to develop a box model of the process, which we then parameterize and incorporate into the GEOS-Chem transport model. We find that these new insights have a small impact on the total emission of iodine but significantly change its distribution.
Katherine R. Travis, Benjamin A. Nault, James H. Crawford, Kelvin H. Bates, Donald R. Blake, Ronald C. Cohen, Alan Fried, Samuel R. Hall, L. Gregory Huey, Young Ro Lee, Simone Meinardi, Kyung-Eun Min, Isobel J. Simpson, and Kirk Ullman
Atmos. Chem. Phys., 24, 9555–9572, https://doi.org/10.5194/acp-24-9555-2024, https://doi.org/10.5194/acp-24-9555-2024, 2024
Short summary
Short summary
Human activities result in the emission of volatile organic compounds (VOCs) that contribute to air pollution. Detailed VOC measurements were taken during a field study in South Korea. When compared to VOC inventories, large discrepancies showed underestimates from chemical products, liquefied petroleum gas, and long-range transport. Improved emissions and chemistry of these VOCs better described urban pollution. The new chemical scheme is relevant to urban areas and other VOC sources.
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
Atmos. Chem. Phys., 24, 9031–9044, https://doi.org/10.5194/acp-24-9031-2024, https://doi.org/10.5194/acp-24-9031-2024, 2024
Short summary
Short summary
The impact of combined air quality and carbon neutrality policies on O3 formation in Beijing was investigated. Emissions inventory data were 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 emissions of organic pollutants.
Takashi Sekiya, Emanuele Emili, Kazuyuki Miyazaki, Antje Inness, Zhen Qu, R. Bradley Pierce, Dylan Jones, Helen Worden, William Y. Y. Cheng, Vincent Huijnen, and Gerbrand Koren
EGUsphere, https://doi.org/10.5194/egusphere-2024-2426, https://doi.org/10.5194/egusphere-2024-2426, 2024
Short summary
Short summary
Five global chemical reanalysis datasets were used to assess the relative impacts of assimilating satellite ozone and its precursors measurements on tropospheric ozone analyses for 2010. The multiple reanalysis system comparison allows for evaluating dependency of the impacts on different reanalysis systems. The results suggested the importance of satellite ozone and its precursor measurements for improving ozone analysis in the whole troposphere, with varying the magnitudes among the systems.
Maureen Beaudor, Didier Hauglustaine, Juliette Lathière, Martin Van Damme, Lieven Clarisse, and Nicolas Vuichard
EGUsphere, https://doi.org/10.5194/egusphere-2024-2022, https://doi.org/10.5194/egusphere-2024-2022, 2024
Short summary
Short summary
Agriculture is the biggest ammonia (NH3) source, impacting air quality, climate, and ecosystems. Because of food demand, NH3 emissions are projected to rise by 2100. Using a global model, we analyzed the impact of present and future NH3 emissions generated from a land model. Our results show improved ammonia patterns compared to a reference inventory. Future scenarios predict up to 70 % increase in global NH3 burden, significant changes in radiative forcing, and could significantly elevate N2O.
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
Atmos. Chem. Phys., 24, 8677–8701, https://doi.org/10.5194/acp-24-8677-2024, https://doi.org/10.5194/acp-24-8677-2024, 2024
Short summary
Short summary
We explore a new method of using the wealth of information obtained from satellite observations of Aura OMI NO2, HCHO, and MERRA-2 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.
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
Atmos. Chem. Phys., 24, 8607–8624, https://doi.org/10.5194/acp-24-8607-2024, https://doi.org/10.5194/acp-24-8607-2024, 2024
Short summary
Short summary
Tropospheric ozone is a major air pollutant, a 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.
Victor Lannuque and Karine Sartelet
Atmos. Chem. Phys., 24, 8589–8606, https://doi.org/10.5194/acp-24-8589-2024, https://doi.org/10.5194/acp-24-8589-2024, 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, which includes kinetic and mechanistic data, and is able to reproduce most of the experimentally identified products in both gas and particle phases.
Hui Li, Jiaxin Qiu, and Bo Zheng
EGUsphere, https://doi.org/10.5194/egusphere-2024-1986, https://doi.org/10.5194/egusphere-2024-1986, 2024
Short summary
Short summary
We conduct a sensitivity analysis on various factors including prior, model resolution, satellite constraint, and inversion system configuration to assess the vulnerability of emission estimates across temporal, sectoral, and regional dimensions. Our analysis first reveals the robustness of emissions estimated by this air pollution satellite sensor-based CO2 emission inversion system, with relative change between tests and Base inversion below 4.0 % for national annual NOx and CO2 emissions.
Shuai Li, Xiao Lu, and Haolin Wang
EGUsphere, https://doi.org/10.5194/egusphere-2024-1889, https://doi.org/10.5194/egusphere-2024-1889, 2024
Short summary
Short summary
We report that the summertime ozone-temperature sensitivity decreased by 50 % from 3.0 ppbv/K in 1990 to 1.5 ppb/K in 2021 in the US. GEOS-Chem simulations show that anthropogenic NOx emission reduction is the dominant driver of the ozone-temperature sensitivity decline, through influencing both the temperature-direct and temperature-indirect processes. Reduced ozone-temperature sensitivity has decreased the ozone enhancement from low to high temperatures by an average of 6.8 ppbv across the US.
Tong Sha, Siyu Yang, Qingcai Chen, Liangqing Li, Xiaoyan Ma, Yan-Lin Zhang, Zhaozhong Feng, K. Folkert Boersma, and Jun Wang
Atmos. Chem. Phys., 24, 8441–8455, https://doi.org/10.5194/acp-24-8441-2024, https://doi.org/10.5194/acp-24-8441-2024, 2024
Short summary
Short summary
Using an updated soil reactive nitrogen emission scheme in the Unified Inputs for Weather Research and Forecasting coupled with Chemistry (UI-WRF-Chem) model, we investigate the role of soil NO and HONO (Nr) emissions in air quality and temperature in North China. Contributions of soil Nr emissions to O3 and secondary pollutants are revealed, exceeding effects of soil NOx or HONO emission. Soil Nr emissions play an important role in mitigating O3 pollution and addressing climate change.
Jian Zhu, Shanshan Wang, Chuanqi Gu, Zhiwen Jiang, Sanbao Zhang, Ruibin Xue, Yuhao Yan, and Bin Zhou
Atmos. Chem. Phys., 24, 8383–8395, https://doi.org/10.5194/acp-24-8383-2024, https://doi.org/10.5194/acp-24-8383-2024, 2024
Short summary
Short summary
In 2022, Shanghai implemented city-wide static management measures during the high-ozone season in April and May, providing a chance 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.
Hiroo Hata, Norifumi Mizushima, and Tomohiko Ihara
EGUsphere, https://doi.org/10.5194/egusphere-2024-1961, https://doi.org/10.5194/egusphere-2024-1961, 2024
Short summary
Short summary
The introduction of battery electric vehicles (BEV) is expected to reduce the primary air pollutants from vehicular exhaust and evaporative emissions while reducing the anthropogenic heat produced by vehicles, ultimately decreasing the urban heat island effect (UHI). This study revealed the impact of introducing BEVs on the decrease in UHI and the effects of BEVs on the formation of tropospheric ozone and fine particulate matter in the Greater Tokyo Area of Japan.
Matthew J. Rowlinson, Mat J. Evans, Lucy J. Carpenter, Katie A. Read, Shalini Punjabi, Adedayo Adedeji, Luke Fakes, Ally Lewis, Ben Richmond, Neil Passant, Tim Murrells, Barron Henderson, Kelvin H. Bates, and Detlev Helmig
Atmos. Chem. Phys., 24, 8317–8342, https://doi.org/10.5194/acp-24-8317-2024, https://doi.org/10.5194/acp-24-8317-2024, 2024
Short summary
Short summary
Ethane and propane are volatile organic compounds emitted from human activities which help to form ozone, a pollutant and greenhouse gas, and also affect the chemistry of the lower atmosphere. Atmospheric models tend to do a poor job of reproducing the abundance of these compounds in the atmosphere. By using regional estimates of their emissions, rather than globally consistent estimates, we can significantly improve the simulation of ethane in the model and make some improvement for propane.
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
Atmos. Chem. Phys., 24, 8225–8242, https://doi.org/10.5194/acp-24-8225-2024, https://doi.org/10.5194/acp-24-8225-2024, 2024
Short summary
Short summary
Trends of surface ozone were examined across South America. Our findings indicate that ozone trends in major South American cities either increase or remain steady, with no signs of decline. The upward trends can be attributed to chemical regimes that efficiently convert nitric oxide into nitrogen dioxide. Additionally, our results suggest a climate penalty for ozone driven by meteorological conditions that favor wildfire propagation in Chile and extensive heat waves in southern Brazil.
Maarten Krol, Bart van Stratum, Isidora Anglou, and Klaas Folkert Boersma
Atmos. Chem. Phys., 24, 8243–8262, https://doi.org/10.5194/acp-24-8243-2024, https://doi.org/10.5194/acp-24-8243-2024, 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.
Robin Plauchu, Audrey Fortems-Cheiney, Grégoire Broquet, Isabelle Pison, Antoine Berchet, Elise Potier, Gaëlle Dufour, Adriana Coman, Dilek Savas, Guillaume Siour, and Henk Eskes
Atmos. Chem. Phys., 24, 8139–8163, https://doi.org/10.5194/acp-24-8139-2024, https://doi.org/10.5194/acp-24-8139-2024, 2024
Short summary
Short summary
This study uses the Community Inversion Framework and CHIMERE model to assess the potential of TROPOMI-S5P PAL NO2 tropospheric column data to estimate NOx emissions in France (2019–2021). Results show a 3 % decrease in average emissions compared to the 2016 CAMS-REG/INS, lower than the 14 % decrease from CITEPA. The study highlights challenges in capturing emission anomalies due to limited data coverage and error levels but shows promise for local inventory improvements.
Chelsea E. Stockwell, Matthew M. Coggon, Rebecca H. Schwantes, Colin Harkins, Bert Verreyken, Congmeng Lyu, Qindan Zhu, Lu Xu, Jessica B. Gilman, Aaron Lamplugh, Jeff Peischl, Michael A. Robinson, Patrick R. Veres, Meng Li, Andrew W. Rollins, Kristen Zuraski, Sunil Baidar, Shang Liu, Toshihiro Kuwayama, Steven S. Brown, Brian C. McDonald, and Carsten Warneke
EGUsphere, https://doi.org/10.5194/egusphere-2024-1899, https://doi.org/10.5194/egusphere-2024-1899, 2024
Short summary
Short summary
In urban areas, emissions from everyday products like paints, cleaners, and personal care products, along with non-traditional sources such as cooking are important sources that impact air quality. This study used a model to evaluate how these emissions impact ozone in the Los Angeles Basin, and quantifies the impact of gaseous cooking emissions for the first time. Accurate representation of these and other man-made sources in inventories is crucial to inform effective air quality policies.
Zhendong Lu, Jun Wang, Yi Wang, Daven K. Henze, Xi Chen, Tong Sha, and Kang Sun
Atmos. Chem. Phys., 24, 7793–7813, https://doi.org/10.5194/acp-24-7793-2024, https://doi.org/10.5194/acp-24-7793-2024, 2024
Short summary
Short summary
In contrast with past work showing that the reduction of emissions was the dominant factor for the nationwide increase of surface O3 during the lockdown in China, this study finds that the variation in meteorology (temperature and other parameters) plays a more important role. This result is obtained through sensitivity simulations using a chemical transport model constrained by satellite (TROPOMI) data and calibrated with surface observations.
Xiaohong Yao and Leiming Zhang
Atmos. Chem. Phys., 24, 7773–7791, https://doi.org/10.5194/acp-24-7773-2024, https://doi.org/10.5194/acp-24-7773-2024, 2024
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 10 Canadian cities during the last 2 to 3 decades. We also investigate associated driving forces in terms of emission reductions, perturbations from varying weather conditions and large-scale wildfires, as well as changes in O3 sources and sinks.
Yao Ge, Sverre Solberg, Mathew R. Heal, Stefan Reimann, Willem van Caspel, Bryan Hellack, Thérèse Salameh, and David Simpson
Atmos. Chem. Phys., 24, 7699–7729, https://doi.org/10.5194/acp-24-7699-2024, https://doi.org/10.5194/acp-24-7699-2024, 2024
Short summary
Short summary
Atmospheric volatile organic compounds (VOCs) 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.
Shuzhuang Feng, Fei Jiang, Tianlu Qian, Nan Wang, Mengwei Jia, Songci Zheng, Jiansong Chen, Fang Ying, and Weimin Ju
Atmos. Chem. Phys., 24, 7481–7498, https://doi.org/10.5194/acp-24-7481-2024, https://doi.org/10.5194/acp-24-7481-2024, 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.
Yuqing Qiu, Xin Li, Wenxuan Chai, Yi Liu, Mengdi Song, Xudong Tian, Qiaoli Zou, Wenjun Lou, Wangyao Zhang, Juan Li, and Yuanhang Zhang
EGUsphere, https://doi.org/10.5194/egusphere-2024-1576, https://doi.org/10.5194/egusphere-2024-1576, 2024
Short summary
Short summary
The chemical reactions of ozone (O3) formation are related to meteorology and local emissions. Here, a random forest approach was used to eliminate the effects of meteorological factors (dispersion or transport) on O3 and its precursors. Variations in the sensitivity of O3 formation and the apportionment of emission sources were revealed after meteorological normalization. Our results suggest that meteorological variations should be considered when diagnosing O3 formation.
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.
Natalie Brett, Kathy S. Law, Steve R. Arnold, Javier G. Fochesatto, Jean-Christophe Raut, Tatsuo Onishi, Robert Gilliam, Kathleen Fahey, Deanna Huff, George Pouliot, Brice Barret, Elsa Dieudonne, Roman Pohorsky, Julia Schmale, Andrea Baccarini, Slimane Bekki, Gianluca Pappaccogli, Federico Scoto, Stefano Decesari, Antonio Donateo, Meeta Cesler-Maloney, William Simpson, Patrice Medina, Barbara D'Anna, Brice Temime-Roussel, Joel Savarino, Sarah Albertin, Jingqiu Mao, Becky Alexander, Allison Moon, Peter F. DeCarlo, Vanessa Selimovic, Robert Yokelson, and Ellis S. Robinson
EGUsphere, https://doi.org/10.5194/egusphere-2024-1450, https://doi.org/10.5194/egusphere-2024-1450, 2024
Short summary
Short summary
Processes influencing dispersion of local anthropogenic emissions in Arctic wintertime are investigated with dispersion model simulations. Modelled power plant plume rise that considers surface and elevated temperature inversions improves results compared to observations. Modelled near-surface concentrations are improved by representation of vertical mixing and emission estimates. Large increases in diesel vehicle emissions at temperatures reaching -35 °C are required to reproduce observed NOx.
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.
Cited articles
Ahrens, J., Carlsson, P. T. M., Hertl, N., Olzmann, M., Pfeifle, M., Wolf, J. L., and Zeuch, T.:
Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-pinene and Their Reactivity towards Sulfur Dioxide, Angew. Chem., 53, 715–719, 2014.
Alam, M. S., Camredon, M., Rickard, A. R., Carr, T., Wyche, K. P., Hornsby, K. E., Monks, P. S., and Bloss, W. J.:
Total radical yields from tropospheric ethene ozonolysis, Phys. Chem. Chem. Phys., 13, 11002–11015, 2011.
Almatarneh, M. H., Elayan, I. A., Altarawneh, M., and Hollett, J. W.:
A computational study of the ozonolysis of sabinene, Theor. Chem. Acc., 138, 1–14, 2019.
Al Mulla, I., Viera, L., Morris, R., Sidebottom, H., Treacy, J., and Mellouki, A.:
Kinetics and Mechanisms for the Reactions of Ozone with Unsaturated Oxygenated Compounds, Chemphyschem, 11, 4069–4078, 2010.
Anglada, J. M., Bofill, J. M., Olivella, S., and Solé, A.:
Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2 and H2, J. Phys. Chem. A, 102, 3398–3406, 1998.
Anglada, J. M., Crehuet, R., and Bofill, J. M.:
The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism, Chem.-Eur. J., 5, 1809–1822, 1999.
Aschmann, S. M., Tuazon, E. C., Arey, J., and Atkinson, R.:
Products of the Gas-Phase Reaction of O3 with Cyclohexene, J. Phys. Chem. A, 107, 2247–2255, 2003.
Atkinson, R. and Aschmann, S. M.:
OH radical production from the gas-phase reactions of O3 with a series of alkenes under atmospheric conditions, Environ. Sci. Technol., 27, 1357–1363, 1993.
Atkinson, R., Tuazon, E. C., and Aschmann, S. M.: Products of the gas-phase reactions of O3 with alkenes, Environ. Sci. Technol., 29, 1860–1866, 1995.
Atkinson, R., Baulch, D. L., Cox, R. A., Crowley, J. N., Hampson, R. F., Hynes, R. G., Jenkin, M. E., Rossi, M. J., Troe, J., and IUPAC Subcommittee: Evaluated kinetic and photochemical data for atmospheric chemistry: Volume II – gas phase reactions of organic species, Atmos. Chem. Phys., 6, 3625–4055, https://doi.org/10.5194/acp-6-3625-2006, 2006.
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.
Barber, V. P., Shubhrangshu, P., Green, A. M., Trongsiriwat, N., Walsh, P. J., Klippenstein, S. J., and Lester, M. I.:
Four-Carbon Criegee Intermediate from Isoprene Ozonoysis: Methyl Vinyl Ketone Oxide Synthesis, Infrared Spectrum, and OH Production, J. Am. Chem. Soc., 140, 10866–10880, 2018.
Barnes, I., Zhou, S. M., and Klotz, B.:
Final Report of the EU project MOST, Contract EVK2-CT-2001-00114, European Union, Brussels, 2005.
Bauld, N. L., Thompson, J. A., Hudson, C. E., and Bailey, P. S.:
Stereospecificity in Ozonide and Cross-Ozonide Formation, J. Am. Chem. Soc., 90, 1822–1830, 1968.
Bernard, F., Eyglunent, G., Daële, V., and Mellouki, A.:
Kinetics and Products of Gas-Phase Reactions of Ozone with Methyl Methacrylate, Methyl Acrylate, and Ethyl Acrylate, J. Phys. Chem. A, 114, 8376–8383, 2010.
Berndt, T., Voigtländer, J., Stratmann, F., Junninen, H., Mauldin III, R. L., Sipilä, M., Kulmala, M., and Herrmann, H.:
Competing atmospheric reactions of CH2OO with SO2 and water vapour, Phys. Chem. Chem. Phys., 16, 19130–19136, 2014a.
Berndt, T., Jokinen, T., Sipilä, M., Mauldin III, R. L., Herrmann, H., Stratmann, F., Junninen, H., and Kulmala, M.:
H2SO4 formation from the gas-phase reaction of stabilized Criegee intermediates with SO2: Influence of water vapour content and temperature, Atmos. Environ., 89, 603–612, 2014b.
Berndt, T., Kaethner, R., Voigtländer, J., Stratmann, F., Pfeifle, M., Reichle, P., Sipilä, M., Kulmala, M., and Olzmann, M.:
Kinetics of the unimolecular reaction of CH2OO and the bimolecular reactions with the water monomer, acetaldehyde and acetone under atmospheric conditions, Phys. Chem. Chem. Phys., 17, 19862–19873, 2015.
Bey, I., Aumont, B., and Toupance, G.: The nighttime production of OH radicals in the continental troposphere, Geophys. Res. Lett., 24, 1067–1070, 1997.
Cabezas, C. and Endo, Y.:
Spectroscopic Characterization of the Reaction Products between the Criegee Intermediate CH2OO and HCl, Chemphyschem, 18, 1860–1863, 2017.
Cabezas, C. and Endo, Y.:
The reaction between the methyl Criegee intermediate and hydrogen chloride: an FTMW spectroscopic study, Phys. Chem. Chem. Phys., 20, 22569–22575, 2018.
Cabezas, C. and Endo, Y.:
Observation of hydroperoxyethyl formate from the reaction between the methyl Criegee intermediate and formic acid, Phys. Chem. Chem. Phys., 22, 446–454, 2020.
Calvert, J. G., Atkinson, R., Kerr, J. A., Madronich, S., Moortgat, G. K., Wallington, T. J., and Yarwood, G.:
The Mechanism of Atmospheric Oxidation of the Alkenes, Oxford University Press, New York, USA, 552 pp., 2000.
Campos-Pineda, M. and Zhang, J.:
Product yields of stabilized Criegee intermediates in the ozonolysis reactions of cis-2-butene, 2-methyl-2-butene, cyclopentene, and cyclohexene, Science China Chemistry, 61, 850–856, 2018.
Caravan, R. L., Khan, A. H. M., Rotavera, B., Papajak, E., Antonov, I. O., Chen, M.-W., Au, K., Chao, W., Osborn, D. L., Lin, J. J.-M., Percival, C. J., Shallcross, D. E., and Taatjes, C. E.:
Products of Criegee intermediate reactions with NO2: experimental measurements and tropospheric implications, Faraday Discuss., 200, 313–330, 2017.
Caravan, R. L., Vansco, M. F., Au, K., Khan, M. A. H., Li, Y. L., Winiberg, F. A., Zuraski, K., Lin, Y. H., Chao, W., Trongsiriwat, N., and Walsh, P. J.:
Direct kinetic measurements and theoretical predictions of an isoprene-derived Criegee intermediate, P. Natl. Acad. Sci. USA, 117, 9733–9740, 2020.
Carr, S. A., Glowacki, D. R., Liang, C.-H., Baeza-Romero, M. T., Blitz, M. A., Pilling, M. J., and Seakins, P. W.:
Experimental and Modeling Studies of the Pressure and Temperature Dependences of the Kinetics and the OH Yields in the Acetyl + O2 Reaction, J. Phys. Chem. A., 115, 1069–1085, 2011.
Carslaw, N.:
A new detailed chemical model for indoor air pollution, Atmos. Environ., 41, 1164–1179, 2007.
Chang, J.-G., Chen, H.-T., Xu, S., and Lin, M. C.:
Computational study on the kinetics and mechanisms for the unimolecular decomposition of formic and oxalic acids, J. Phys. Chem. A., 111, 6789–6797, 2007.
Chhantyal-Pun, R., Welz, O., Savee, J. D., Eskola, A. J., Lee, E. P., Blacker, L., Hill, H. R., Ashcroft, M., Khan, M. A. H., Lloyd-Jones, G. C., and Evans, L.: Direct measurements of unimolecular and bimolecular reaction kinetics of the Criegee intermediate (CH3)2COO, J. Phys. Chem. A., 121, 4–15, 2017.
Chao, W., Hsieh, J.-T., Chang C.-H., and Lin J. J.-M.:
Direct kinetic measurement of the reaction of the simplest Criegee intermediate with water vapour, Science, 347, 751–754, https://doi.org/10.1126/science.1261549, 2015.
Chen, B.-Z., Anglada, J. M., Huang, M.-B., and Kong, F.:
The Reaction of CH2 (X3B1) with O2 (
Chhantyal-Pun, R., Davey, A., Shallcross, D. E., Percival, C. J., and Orr-Ewing, A. J.:
A kinetic study of the CH2OO Criegee intermediate self-reaction, reaction with SO2 and unimolecular reaction using cavity ring-down spectroscopy, Phys. Chem. Chem. Phys., 17, 3617–3626, 2015.
Chhantyal-Pun, R., Khan, M. A. H., Taatjes, C. A., Percival, C. J., Orr-Ewing, A. J., and Shallcross, D. E.:
Criegee intermediates: production, detection and reactivity, Int. Rev. Phys. Chem., 39, 385–424, 2020.
Chung, C.-A., Su, J. W., and Lee, Y.-P.:
Detailed mechanism and kinetics of the reaction of Criegee intermediate CH2OO with HCOOH investigated via infrared identification of conformers of hydroperoxymethyl formate and formic acid anhydride, Phys. Chem. Chem. Phys., 21, 21445–21455, 2019.
Chuong, B., Zhang, J., and Donahue, N. M.:
Cycloalkene Ozonolysis: Collisionally Mediated Mechanistic Branching, J. Am. Chem. Soc., 126, 12363–12373, 2004.
Cox, R. A., Ammann, M., Crowley, J. N., Herrmann, H., Jenkin, M. E., McNeill, V. F., Mellouki, A., Troe, J., and Wallington, T. J.: Evaluated kinetic and photochemical data for atmospheric chemistry: Volume VII – Criegee intermediates, Atmos. Chem. Phys., 20, 13497–13519, https://doi.org/10.5194/acp-20-13497-2020, 2020.
Cremer, D.:
Stereochemistry of the Ozonolysis of Alkenes: Ozonide versus Carbonyl Oxide Control, Angew. Chem., 20, 888–889, 1981a.
Cremer, D.:
Theoretical Determination of Molecular Structure and Conformation. 8. Energetics of the Ozonolysis Reaction. Primary Ozonide vs. Carbonyl Oxide Control of Stereochemistry, J. Am. Chem. Soc., 103, 3627–3633, 1981b.
Drozd, G. T. and Donahue, N. M.:
Pressure dependence of stabilized Criegee intermediate formation from a sequence of alkenes, J. Phys. Chem. A, 115, 4381–4387, 2011.
Drozd, G. T., Kroll, J., and Donahue, N. M.:
2,3-Dimethyl-2-butene (TME) ozonolysis: Pressure dependence of stabilized criegee intermediates and evidence of stabilized vinyl hydroperoxides, J. Phys. Chem. A, 115, 161–166, 2011.
Drozd, G. T., Kurtén, T., Donahue, N. M., and Lester, M. I.:
Unimolecular decay of the dimethyl-substituted criegee intermediate in alkene ozonolysis: Decay time scales and the importance of tunnelling, J. Phys. Chem. A, 121, 6036–6045, 2017.
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., Kurteién, 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.
Elshorbany, Y. F., Kurtenbach, R., Wiesen, P., Lissi, E., Rubio, M., Villena, G., Gramsch, E., Rickard, A. R., Pilling, M. J., and Kleffmann, J.: Oxidation capacity of the city air of Santiago, Chile, Atmos. Chem. Phys., 9, 2257–2273, https://doi.org/10.5194/acp-9-2257-2009, 2009.
Emmerson, K. M., Carslaw, N., and Pilling, M. J.:
Urban Atmospheric Chemistry During the PUMA Campaign 2: Radical Budgets for OH, HO2 and RO2, J. Atmos. Chem., 52, 165–183, 2005.
Fenske, J. D., Hasson, A. S., Paulson, S. E., Kuwata, K. T., Ho, A., and Houk, K. N.:
The Pressure Dependence of the OH Radical Yield from Ozone–Alkene Reactions, J. Phys. Chem. A, 104, 7821–7833, 2000.
Fliszár, S. and Granger, M.:
A Quantitative Investigation of the Ozonolysis Reaction: XI. On the Effects of Substituents in Directing the Ozone Cleavage of trans-1,2-Disubstituted Ethylenes, J. Am. Chem. Soc., 92, 3361–3369, 1970.
Fliszár, S. and Renard, J.:
Quantitative investigation of the ozonolysis reaction. XIV. A simple carbonium ion stabilization approach to the ozone cleavage of unsymmetrical olefins, J. Am. Chem. Soc., 93, 6953–6963, 1970.
Fliszár, S., Renard, J., and Simon, D. Z.:
A Quantitative Investigation of the Ozonolysis Reaction. XV. Quantum Chemical Interpretation of the Substituent Effects on the Cleavage of l,2,3-Trioxolanes, J. Am. Chem. Soc., 93, 6953–6963, 1971.
Foreman, E. S., Kapnas, K. M., and Murray, C.:
Reactions between Criegee Intermediates and the inorganic Acids HCl and HNO3: Kinetics and Atmospheric Implications, Angew. Chem. Int. Edit., 55, https://doi.org/10.1002/anie.201604662, 2016.
Grosjean, D., Williams, E. L., and Grosjean, E.:
Atmospheric chemistry of isoprene and of its carbonyl products, Environ. Sci. Technol., 27, 830–840, 1993a.
Grosjean, D., Williams, E. L., Grosjean, E., Andino, J. M., and Seinfeld, J. H.:
Atmospheric oxidation of biogenic hydrocarbons: reaction of ozone with b-pinene, d-limonene and trans-caryophyllene, Environ. Sci. Technol., 27, 2754–2758, 1993b.
Grosjean, D., Grosjean, E., and Williams, E. L.:
Atmospheric Chemistry of Olefins: A Product Study of the Ozone-Alkene Reaction with Cyclohexane Added to Scavenge OH, Environ. Sci. Technol., 28, 188–196, 1994.
Grosjean, E. and Grosjean, D.:
Carbonyl products of the gas phase reaction of ozone with 1,1-disubstituted alkenes. J. Atmos. Chem., 24, 141–156, https://doi.org/10.1007/BF00162408, 1996a.
Grosjean, E. and Grosjean, D.:
Rate constants for the gas phase reaction of ozone with 1,1-disubstituted alkenes, Int. J. Chem. Kinet., 28, 911–918, 1996b.
Grosjean, E. and Grosjean, D.:
Gas phase reaction of alkenes with ozone: Formation yields of primary carbonyls and biradicals, Environ. Sci. Technol., 31, 2421–2427, 1997a.
Grosjean, E. and Grosjean, D.:
The Gas Phase Reaction of Unsaturated Oxygenates with Ozone: Carbonyl Products and Comparison with the Alkene-Ozone Reaction, J. Atmos. Chem., 27, 271–289, 1997b.
Grosjean, E. and Grosjean, D.:
The Reaction of Unsaturated Aliphatic Oxygenates with Ozone, J. Atmos. Chem., 32, 205–232, 1999.
Grosjean, E., Grosjean, D., and Seinfeld, J. H.:
Gas phase reaction of ozone with trans-2-hexenal, trans-2-hexenyl acetate, ethylvinyl ketone and 6-methyl-5-hepten-2-one, Int. J. Chem. Kinet., 28, 373–382, 1996.
Gutbrod, R., Meyer, S., Rahman, M. M., and Schindler, R. N.:
On the use of CO as scavenger for OH radicals in the ozonolysis of simple alkenes and isoprene, Int. J. Chem. Kinet., 29, 717–723, 1997.
Hakala, J. P. and Donahue, N. M.:
Pressure-Dependent Criegee Intermediate Stabilization from Alkene Ozonolysis, J. Phys. Chem. A, 120, 2173–2178, 2016.
Hakala, J. P. and Donahue, N. M.:
Pressure Stabilization of Criegee Intermediates Formed from Symmetric trans-Alkene Ozonolysis, J. Phys. Chem. A, 122, 9426–9434, 2018.
Hakola, H., Arey, J., Aschmann, S. M., and Atkinson, R.:
Product formation from the gas-phase reactions of OH radicals and O3 with a series of monoterpenes, J. Atmos. Chem., 18, 75–102, 1994.
Hansel, A., Scholz, W., Mentler, B., Fischer, L., and Berndt, T.:
Detection of RO2 radicals and other products from cyclohexene ozonolysis with NH4+ and acetate chemical ionization mass spectrometry, Atmos. Environ., 186, 248–255, https://doi.org/10.1016/j.atmosenv.2018.04.023, 2018.
Hasson, A. S., Orzechowska, G., and Paulson, S. E.:
Production of stabilized Criegee intermediates and peroxides in the gas phase ozonolysis of alkenes 1. Ethene, trans-2-butene, and 2,3-dimethyl-2-butene, J. Geophys. Res., 106, 34131–34142, 2001a.
Hasson, A. S., Ho, A. W., Kuwata, K., and Paulson, S. E.:
Production of stabilized Criegee intermediates and peroxides in the gas phase ozonolysis of alkenes 2. Asymmetric and biogenic alkenes, J. Geophys. Res., 106, 34143–34153, 2001b.
Hatakeyama, S., Kobayashi, H., and Akimoto, H.:
Gas-phase oxidation of sulfur dioxide in the ozone-olefin reactions, J. Phys. Chem. 88, 4736–4739, 1984.
Heard, D. E., Carpenter, L. J., Creasey, D. J., Hopkins, J. R., Lee, J. R., Lewis, A. C., Pilling, M. J., Seakins, P. W., Carslaw, N., and Emmerson, K. M.:
High levels of the hydroxyl radical in the winter urban troposphere, Geophys. Res. Lett., 31, L18112, https://doi.org/10.1029/2004GL020544, 2004.
Herron, J. T. and Huie, R. E.:
Stopped-flow studies of the mechanisms of ozone-alkene reactions in the gas phase: propene and isobutene, J. Am. Chem. Soc., 99, 5430–5435, 1977.
Herron, J. T. and Huie, R. E.:
Stopped-flow studies of the mechanisms of ozone-alkene reactions in the gas phase. I. Ethylene, J. Am. Chem. Soc., 99, 5430–5435, 1978.
Horie, O. and Moortgat, G. K.: Decomposition pathways of the excited Criegee intermediates in the ozonolysis of simple alkenes, Atmos. Environ. A-Gen., 25, 1881–1896, 1991.
Huang, H.-L., Chao, W., and Lin, J. J.-M.:
Kinetics of a Criegee intermediate that would survive at high humidity and may oxidize atmospheric SO2, P. Natl. Acad. Sci. USA, 112, 10857–10862, 2015.
Iyer, S., Rissanen, M. P., Valiev, R., Barua, S., Krechmer, J. E., Thornton, J., Ehn, M., and Kurtén, T.:
Molecular mechanism for rapid autoxidation in a-pinene ozonolysis, Nat. Commun., 12, 1–6, https://doi.org/10.1038/s41467-021-21172-w, 2021.
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., 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.
Jenkin, M. E., Valorso, R., Aumont, B., and Rickard, A. R.: Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction, Atmos. Chem. Phys., 19, 7691–7717, https://doi.org/10.5194/acp-19-7691-2019, 2019.
Jenkin, M. E., Valorso, R., Aumont, B., Newland, M. J., and Rickard, A. R.: Estimation of rate coefficients for the reactions of O3 with unsaturated organic compounds for use in automated mechanism construction, Atmos. Chem. Phys., 20, 12921–12937, https://doi.org/10.5194/acp-20-12921-2020, 2020.
Johnson, D. and Marston, G.:
The gas-phase ozonolysis of unsaturated volatile organic compounds in the troposphere, Chem. Soc. Rev., 37, 699–716, 2008.
Kalalian, C., Roth, E., El Dib, G., Singh, H. J., Rao, P. K., and Chakir, A.:
Product investigation of the gas phase ozonolysis of 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol, Atmos. Environ., 238, 117732, 2020.
Kalberer, M., Yu, J., Cocker, D. R., Flagan, R. C., and Seinfeld, J. H.:
Aerosol Formation in the Cyclohexene-Ozone System, Environ. Sci. Technol., 34, 4894–4901, 2000.
Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I.:
Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products, Nat. Chem., 8, 509–514, 2016.
Klotz, B., Barnes, I., and Imamura, T.:
Product study of the gas phase reactions of O3, OH and NO3 reactions with methyl vinyl ether, Phys. Chem. Chem. Phys., 6, 1725–1734, 2004.
Kramp, F. and Paulson, S. E.: The gas phase reaction of ozone with 1, 3-butadiene: formation yields of some toxic products, Atmos. Environ., 34, 35–43, 2000.
Kristensen, K., Cui, T., Zhang, H., Gold, A., Glasius, M., and Surratt, J. D.: Dimers in α-pinene secondary organic aerosol: effect of hydroxyl radical, ozone, relative humidity and aerosol acidity, Atmos. Chem. Phys., 14, 4201–4218, https://doi.org/10.5194/acp-14-4201-2014, 2014.
Kroll, J. H., Hanisco, T. F., Donahue, N. M., Demerjian, K. L., and Anderson, J. G.:
Accurate, direct measurements of OH yields from gas-phase ozone-alkene reactions using an in-situ LIF instrument, Geophys. Res. Lett., 28, 3863–3866, 2001.
Kroll, J., Donahue, N. M., Cee, V. J., Demerjian, K. L., and Anderson, J. G.:
Gas-phase ozonolysis of alkenes: Formation of OH from anti carbonyl oxides, J. Am Chem. Soc., 124, 8518–8519, 2002.
Kuwata, K. T. and Valin, L. C.:
Quantum chemical and RRKM/master equation studies of isoprene ozonolysis: Methacrolein and methacrolein oxide, Chem. Phys. Lett., 451, 186–191, 2008.
Kuwata, K. T., Valin, L. C., and Converse, A. D.:
Quantum chemical and master equation studies of the methyl vinyl carbonyl oxides formed in isoprene ozonolysis, J. Phys. Chem. A, 109, 10710–10725, 2005.
Kuwata, K. T., Guinn, E. J., Hermes, M. R., Fernandez, J. A., Mathison, J. M., and Huang, K. A.:
Computational Re-examination of the Criegee Intermediate-Sulfur Dioxide Reaction, J. Phys. Chem. A, 119, 10316–10335, 2015.
Kuwata, K. T., Luu, L., Weberg, A. B., Huang, K., Parsons, A. J., Peebles, L. A., Rackstraw, N. B., and Kim, M. J.:
Quantum Chemical and Statistical Rate Theory Studies of the Vinyl Hydroperoxides Formed in trans-2-Butene and 2,3-Dimethyl-2-butene Ozonolysis, J. Phys. Chem. A, 122, 2485–2502, 2018.
Le Person, A., Solignac, G., Oussar, F., Daële, V., Mellouki A., Winterhalter, R., and Moortgat, G. K.:
Gas phase reaction of allyl alcohol (2-propen-1-ol) with OH radicals and ozone, Phys. Chem. Chem. Phys., 11, 7619–7628, 2009.
Lee, A., Goldstein, A. H., Keywood, M. D., Gao, S., Varutbangkul, V., Bahreini, R., Ng, N. L., Flagan, R. C., and Seinfeld, J. H.:
Gas-phase products and secondary organic aerosol yields from the ozonolysis of ten different terpenes, J. Geophys. Res., 111, D07302, https://doi.org/10.1029/2005JD006437, 2006.
Lei, X., Wang, W., Gao, J., Wang, S. and Wang, W.:
Atmospheric Chemistry of Enols: The Formation Mechanisms of Formic and Peroxyformic Acids in Ozonolysis of Vinyl Alcohol, J. Phys. Chem. A, 124, 4271–4279, 2020.
Lewin, A. G., Johnson, D., Price, D. W., and Marston, G.:
Aspects of the kinetics and mechanism of the gas-phase reactions of ozone with conjugated dienes, Phys. Chem. Chem. Phys., 3, 1253–1261, 2001.
Lewis, T. R., Blitz, M. A., Heard, D. E., and Seakins, P. W.:
Direct evidence for a substantive reaction between the Criegee intermediate, CH2OO, and the water vapour dimer, Phys. Chem. Chem. Phys., 17, 4859–4863, 2015.
Lin, L.-C., Chang, H., Chang, C., Chao, W., Smith, M. C., Chang, C., Lin, J. J., and Takahashi, K.:
Competition between H2O and (H2O)2 reactions with CH2OO/CH3CHOO, Phys. Chem. Chem. Phys., 18, 4557–4568, 2016.
Long, B., Bao, J. L., and Truhlar, D. G.:
Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry, Nat. Commun., 10, 1–8, https://doi.org/10.1038/s41467-019-09948-7, 2019.
Ma, Y. and Marston G.:
Multifunctional acid formation from the gas-phase ozonolysis of β-pinene, Phys. Chem. Chem. Phys., 10, 6115–6126, 2008.
Ma, Y. and Marston G.:
Formation of organic acids from the gas-phase ozonolysis of terpinolene, Phys. Chem. Chem. Phys., 11, 4198–4209, 2009.
Mackenzie-Rae, F. A., Wallis, H. J., Rickard, A. R., Pereira, K. L., Saunders, S. M., Wang, X., and Hamilton, J. F.: Ozonolysis of α-phellandrene – Part 2: Compositional analysis of secondary organic aerosol highlights the role of stabilised Criegee intermediates, Atmos. Chem. Phys., 18, 4673–4693, https://doi.org/10.5194/acp-18-4673-2018, 2018.
Martinez, R. I. and Herron, J. T.:
Stopped-flow studies of the mechanisms of alkene-ozone reactions in the gas-phase: tetramethylethylene, J. Phys. Chem. A, 91, 946–953, 1987.
Mauldin III, R. L., Berndt, T., Sipilä, M., Paasonen, P., Petäjä, T., Kim, S., Kurtén, T., Stratmann, F., Kerminen, V.-M., and Kulmala, M.:
A new atmospherically relevant oxidant of sulphur dioxide, Nature, 488, 193–196, https://doi.org/10.1038/nature11278, 2012.
Neeb, P., Horie, O., and Moortgat, G. K.:
The nature of the transitory product in the gas-phase ozonolysis of ethene, Chem. Phys. Lett., 37, 150–156, 1995.
Neeb, P., Horie, O., and Moortgat, G. K.:
Formation of secondary ozonides in the gas-phase ozonolysis of simple alkenes, Tetrahedron Lett., 246, 9297–9300, 1996.
Neeb, P., Sauer, F., Horie, O., and Moortgat, G. K.:
Formation of hydroxymethyl hydroperoxide and formic acid in alkene ozonolysis in the presence of water vapour, Atmos. Environ., 31, 1417–1423, 1997.
Neeb, P., Horie, O., and Moortgat, G. K.: The ethene−ozone reaction in the gas phase, J. Phys. Chem. A., 102, 6778–6785, 1998.
Newland, M. J., Rickard, A. R., Alam, M. S., Vereecken, L., Muñoz, A., Ródenas, M., and Bloss, W. J.:
Kinetics of stabilised Criegee intermediates derived from alkene ozonolysis: reactions with SO2, H2O and decomposition under boundary layer conditions, Phys. Chem. Chem. Phys., 17, 4076–4088, 2015.
Newland, M. J., Rickard, A. R., Sherwen, T., Evans, M. J., Vereecken, L., Muñoz, A., Ródenas, M., and Bloss, W. J.: The atmospheric impacts of monoterpene ozonolysis on global stabilised Criegee intermediate budgets and SO2 oxidation: experiment, theory and modelling, Atmos. Chem. Phys., 18, 6095–6120, https://doi.org/10.5194/acp-18-6095-2018, 2018.
Newland, M. J., Nelson B. S., Muñoz, A., Ródenas, M., Vera, T., Tarrega, J., and Rickard, A. R.:
Trends in stabilisation of Criegee intermediates from alkene ozonolysis, Phys. Chem. Chem. Phys., 22, 13698–13706, 2020.
Nguyen, T. B., Tyndall, G. S., Crounse, J. D., Teng, A. P., Bates, K. H., Schwantes, R. H., Coggon, M. M., Zhang, L., Feiner, P., and Miller, D. O.:
Atmospheric fates of Criegee intermediates in the ozonolysis of isoprene, Phys. Chem. Chem. Phys., 18, 10241–10254, 2016.
Nguyen, T. L., Winterhalter, R., Moortgat, G., Kanawati, B., Peeters, J., and Vereecken, L.:
The gas-phase ozonolysis of β-caryophyllene (C15H24). Part II: A theoretical study, Phys. Chem. Chem. Phys., 11, 4173–4183, 2009a.
Nguyen, T. L., Peeters, J., and Vereecken, L.:
Theoretical study of the gas-phase ozonolysis of β-pinene (C10H16), Phys. Chem. Chem. Phys., 11, 5643–5656, 2009b.
Nguyen, T. L., Lee, H., Matthews, D. A., McCarthy, M. C., and Stanton, J. F.:
Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis, J. Phys. Chem. A, 119, 5524–5533, 2015.
Niki, H., Maker, P. D., Savage, C. M., and Breitenbach, L. P.: Atmospheric ozone-olefin reactions, Environ. Sci. Technol., 17, 312–322, 1983.
Niki, H., Maker, P. D., Savage, C. M., Breitenbach, L. P., and Hurley, M. D.:
FTIR spectroscopic study of the mechanism for the gas-phase reaction between ozone and tetramethylethylene, J. Phys. Chem. A, 91, 941–946, 1987.
O'Dwyer, M. A., Carey, T. J., Healy, R. M., Wenger, J. C., Picquet-Varrault, B., and Doussin, J. F.:
The Gas-phase Ozonolysis of 1-Penten-3-ol, (Z)-2-Penten-1-ol, and 1-Penten-3-one: Kinetics, Products and Secondary Organic Aerosol Formation, Z. Phys. Chem., 224, 1059–1080, 2010.
O'Neal, H. E. and Blumstein, C.:
A new mechanism for gas phase ozone-olefin reactions, Int. J. Chem. Kinet., 5, 397–413, 1973.
Olzmann, M., Kraka, E., Cremer, D., Gutbrod, R., and Anderson, S.:
Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene, J. Phys. Chem. A, 101, 9421–9429, 1997.
Orzechowska, G. E. and Paulson, S. E.:
Production of OH radicals from the reactions of C4-C6 internal alkenes and styrenes with ozone in the gas phase, Atmos. Environ., 36, 571–581, 2002.
Ouyang, B., McLeod, M. W., Jones, R. L., and Bloss, W. J.:
NO3 radical production from the reaction between the Criegee intermediate CH2OO and NO2, Phys. Chem. Chem. Phys., 15, 17070–17075, 2013.
Paulson, S. E. and Orlando, J. J.:
The reactions of ozone with alkenes: An important source of HOx in the boundary layer, Geophys. Res. Letts., 23, 3727–3730, 1996.
Peltola, J., Seal, P., Inkilä, A., and Eskola, A.:
Time-resolved, broadband UV-absorption spectrometry measurements of Criegee intermediate kinetics using a new photolytic precursor: unimolecular decomposition of CH2OO and its reaction with formic acid, Phys. Chem. Chem. Phys., 22, 11797–11808, 2020.
Percival, C. J., Welz, O., Eskola, A. J., Savee, J. D., Osborn, D. L., Topping, D. O., Lowe, D., Utembe, S. R., Bacak, A., McFiggans, G., Cooke, M. C., Xiao, P., Archibald, A. T., Jenkin, M. E., Derwent, R. G., Riipinen, I., Mok, D. W. K., Lee, E. P. F., Dyke, J. M., Taatjes, C. A., and Shallcross, D. E.:
Regional and global impacts of Criegee intermediates on atmospheric sulphuric acid concentrations and first steps of aerosol formation, Faraday Discuss., 165, 45–73, https://doi.org/10.1039/C3FD00048F, 2013.
Pfeifle, M., Ma, Y.-T., Jasper, A. W., Harding, L. B., Hase, W. L., and Klippenstein, S. J.:
Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation, J. Chem. Phys., 148, 174306, https://doi.org/10.1063/1.5028117, 2018.
Picquet-Varrault, B., Scarfogliero, M, and Doussin, J.-F.:
Atmospheric Reactivity of Vinyl Acetate: Kinetic and Mechanistic Study of Its Gas-Phase Oxidation by OH, O3, and NO3, Environ. Sci. Technol., 44, 4615–4621, 2010.
Pierce, J. R., Evans, M. J., Scott, C. E., D'Andrea, S. D., Farmer, D. K., Swietlicki, E., and Spracklen, D. V.: Weak global sensitivity of cloud condensation nuclei and the aerosol indirect effect to Criegee + SO2 chemistry, Atmos. Chem. Phys., 13, 3163–3176, https://doi.org/10.5194/acp-13-3163-2013, 2013.
Pinelo, L., Gudmundsdottir, A. D., and Ault, B. S.:
Matrix Isolation Study of the Ozonolysis of 1,3- and 1,4-Cyclohexdiene: Identification of Novel Reaction Pathways, J. Phys. Chem. A, 117, 4174–4182, 2013.
Raghunath, P., Lee, Y.-P., and Lin, M. C.:
Computational chemical kinetics for the reaction of Criegee intermediate CH2OO with HNO3 and its catalytic conversion to OH and HCO, J. Phys. Chem. A, 121, 3871–3878, 2017.
Rathman, W. C. D., Claxton, T. A., Rickard, A. R., and Marston, G.:
A theoretical investigation of OH formation in the gas-phase ozonolysis of E-but-2-ene and Z-but-2-ene, Phys. Chem. Chem. Phys., 1, 3981–3985, 1999.
Ren, Y., Grosselin, B., Daële, V., and Mellouki, A.: Investigation of the reaction of ozone with isoprene, methacrolein and methyl vinyl ketone using the HELIOS chamber, Faraday Discussions, 22, 289–311, 2017.
Reissell, A., Harry, C., Aschmann, S. M., Atkinson, R., and Arey, J.:
Formation of acetone from the OH radical- and O3-initiated reactions of a series of monoterpenes, J. Geophys. Res., 104, 13869–13879, 1999.
Rickard, A. R., Johnson, D., McGill, C. D., and Marston, G.:
OH Yields in the Gas-Phase reactions of Ozone with Alkenes, J. Phys. Chem. A, 103, 7656–7664, 1999.
Sakamoto, Y., Inomata, S., and Hirokawa, J.:
Oligomerization Reaction of the Criegee Intermediate Leads to Secondary Organic Aerosol Formation in Ethylene Ozonolysis, J. Phys. Chem. A, 117, 12912–12921, 2013.
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.
Sheps, L., Scully, A. M., and Au, K.: UV absorption probing of the conformer-dependent reactivity of a Criegee intermediate CH3CHOO, Phys. Chem. Chem. Phys., 16, 26701–26706, 2014.
Sheps, L., Rotavera, B., Eskola, A. J., ., Osborn, D. L., Taatjes, C., Au, K., Shallcross, D. E., Khan, M. A. H., and Percival, C. J.:
The reaction of Criegee intermediate CH2OO with water dimer: Primary products and atmospheric impact, Phys. Chem. Chem. Phys., 19, 21970–21979, 2017.
Sipilä, M., Jokinen, T., Berndt, T., Richters, S., Makkonen, R., Donahue, N. M., Mauldin III, R. L., Kurtén, T., Paasonen, P., Sarnela, N., Ehn, M., Junninen, H., Rissanen, M. P., Thornton, J., Stratmann, F., Herrmann, H., Worsnop, D. R., Kulmala, M., Kerminen, V.-M., and Petäjä, T.: Reactivity of stabilized Criegee intermediates (sCIs) from isoprene and monoterpene ozonolysis toward SO2 and organic acids, Atmos. Chem. Phys., 14, 12143–12153, https://doi.org/10.5194/acp-14-12143-2014, 2014.
Smith, M. C., Chao, W., Takahashi, K., Boering, K. A., and Lin, J. J.-M.:
Unimolecular Decomposition Rate of the Criegee Intermediate (CH3)2COO Measured Directly with UV Absorption Spectroscopy, J. Phys. Chem. A, 120, 4789–4798, https://doi.org/10.1021/acs.jpca.5b12124, 2016.
Stephenson, T. A. and Lester, M. I.:
Unimolecular decay dynamics of Criegee intermediates: Energy-resolved rates, thermal rates, and their atmospheric impact, Int. Rev. Phys. Chem., 39, 1–33, 2020.
Stone, D., Blitz, M., Daubney, L., Howes, N. U. M., and Seakins, P.:
Kinetics of CH2OO reactions with SO2, NO2, NO, H2O, and CH3CHO as a function of pressure, Phys. Chem. Chem. Phys., 16, 1139–1149, 2014.
Stone, D., Au, K., Sime, S., Medeiros, D. J., Blitz, M., Seakins, P., Decker. Z., and Sheps, L.:
Unimolecular decomposition kinetics of the stabilised Criegee intermediates CH2OO and CD2OO, Phys. Chem. Chem. Phys., 20, 24940–24954, 2018.
Su, F., Calvert, J. G., and Shaw, J. H.: A FT IR spectroscopic study of the ozone-ethene reaction mechanism in oxygen-rich mixtures, J. Phys. Chem., 84, 239–246, 1980.
Taatjes, C. A., Welz, O., Eskola, A. J., Savee, J. D., Scheer, A. M., Shallcross, D. E., Rotavera, B., Lee, E. P. F., Dyke, J. M., Mok, D. K. W., Osborn, D. L., and Percival, C. J.:
Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH3CHOO, Science, 340, 177–180, 2013.
Taatjes, C. A., Caravan, R. L., Winiberg, F. A. F., Zuraski, K., Au, K., Sheps, L., Osborn, D. L., Vereecken, L., and Percival, C. J.:
Insertion products in the reaction of carbonyl oxide Criegee intermediates with acids: Chloro(hydroperoxy)methane formation from reaction of CH2OO with HCl and DCl, Mol. Phys., 119, e1975199, https://doi.org/10.1080/00268976.2021.1975199, 2021.
Taatjes, C. A., Liu, F., Rotavera, B., Kumar, M., Caravan, R., Osborn, D. L., Thompson, W. H., and Lester, M. I.: Hydroxyacetone production from C3 Criegee intermediates, J. Phys. Chem. A., 121, 6–23, 2017.
Taipale, R., Sarnela, N., Rissanen, M. P., Junninen, H., Rantala, P., Korhonen, F., Siivola, E., Berndt, T., Kulmala, M., Mauldin III, R., Petaja, T., and Sipilä, M. J.: New instrument for measuring atmospheric concentrations of non-OH oxidants of SO2, Boreal Environ. Res., 19, 55–70, 2014.
Thiault, G., Thévenet, R., Mellouki, A., and Le Bras, G.:
OH and O3-initiated oxidation of ethyl vinyl ether, Phys. Chem. Chem. Phys., 4, 613–619, 2002.
Tuazon, E. C., Aschmann, S. M., Arey, J., and Atkinson, R.:
Products of the Gas-Phase Reactions of O3 with a Series of Methyl-Substituted Ethenes, Environ. Sci. Technol., 31, 10, 3004–3009, 1997.
Vansco, M. F., Caravan, R. L., Zuraski, K., Winiberg, F. A. F., Au, K., Trongsiriwat, N., Walsh, P. J., Osborn, D. L., Percival, C. J., Khan, M. A. H., Shallcross, D. E., Taatjes, C. A., and Lester, M. I.:
Experimental Evidence of Dioxole Unimolecular Decay Pathway for Isoprene-Derived Criegee Intermediates, J. Phys. Chem. A, 124, 3542–3554, 2020.
Vereecken, L.:
The reaction of Criegee intermediates with acids and enols, Phys. Chem. Chem. Phys., 19, 28630–28640, 2017.
Vereecken, L. and Francisco, J. S.:
Theoretical studies of atmospheric reaction mechanisms in the troposphere, Chem. Soc. Rev., 41, 6259–6293, 2012.
Vereecken, L. and Nguyen, H. M. T.:
Theoretical Study of the Reaction of Carbonyl Oxide with Nitrogen Dioxide: CH2OO + NO2, Int. J. Chem. Kinet., 49, 752–760, 2017.
Vereecken, L., Novelli, A., and Taraborrelli, D.:
Unimolecular decay strongly limits the atmospheric impact of Criegee intermediates, Phys. Chem. Chem. Phys., 19, 31599–31612, 2017.
Vereecken, L., Aumont, B., Barnes, I., Bozzelli, J., Goldman, M., Green, W., Madronich, S., Mcgillen, M., Mellouki, A., Orlando, J., Picquet-Varrault, B., Rickard, A., Stockwell, W., Wallington, T., and Carter, W.:
Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry. Int. J. Chem. Kinet., 50, 435–469, https://doi.org/10.1002/kin.21172, 2018.
Vichietti, R. M., Keidel Spada, R. F., Ferreira da Silva, A. B., Correto Machado, F. B., and Andrade Haiduke, R. L.:
Accurate Calculations of Rate Constants for the Forward and Reverse H2O + CO ↔ HCOOH Reactions, ChemistrySelect, 2, 7267–7272, 2017.
Viero, L.:
Kinetics and mechanisms for the oxidation of unsaturated organic acids and esters under atmospheric conditions, PhD thesis, University College Dublin, 2008.
Wadt, W. R. and Goddard, W. A.:
The electronic structure of the Criegee intermediate. Ramifications for the mechanism of ozonolysis, J. Am. Chem. Soc., 97, 3004–3021, 1975.
Wang, J., Zhou, L., Wang, W., and Ge, M.:
Gas-phase reaction of two unsaturated ketones with atomic Cl and O3: kinetics and products, Phys. Chem. Chem. Phys., 17, 12000–12012, 2015.
Wang, S., Newland, M. J., Deng, W., Rickard, A. R., Hamilton, J. F., Muñoz, A., Ródenas, M., Vázquez, M. M., Wang, L., and Wang, X.:
Aromatic photo-oxidation, a new source of atmospheric acidity, Environ. Sci. Technol., 54, 7798–7806, 2020.
Watson, N. A. I.:
An Analysis of the Sources and Sinks for Criegee Intermediates: An Extended Computational Study, PhD thesis, University of Cardiff, http://orca.cardiff.ac.uk/id/eprint/144742 (last access: 15 October 2021), 2021.
Weidman, J. D., Allen, R. T., Moore, K. B., and Schaefer, H. F.:
High-level theoretical characterization of the vinoxy radical (⚫CH2CHO) + O2 reaction, J. Chem. Phys., 148, 184308, 2018.
Welz, O., Savee, J. D., Osborn, D. L., Vasu, S. S., Percival, C. J., Shallcross, D. E., and Taatjes, C. A.:
Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2, Science, 335, 204–207, 2012.
Welz, O., Eskola, A. J., Sheps, L., Rotavera, B., Savee, J. D., Scheer, A. M., Osborn, D. L., Lowe, D., Murray Booth, A., Xiao, P., Anwar H., Khan, M., Percival, C. J., Shallcross, D. E., and Taatjes, C. A.:
Rate coefficients of C1 and C2 Criegee intermediate reactions with formic and acetic acid near the collision limit: direct kinetics measurements and atmospheric implications, Angew. Chem. Int. Edit., 53, 4547–4750, 2014.
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., and Smarte, M. D.:
Gas-phase reactions of isoprene and its major oxidation products, Chem. Rev., 118, 3337–3390, https://doi.org/10.1021/acs.chemrev.7b00439, 2018.
Winterhalter, R., Neeb, P., Grossmann, D., Kolloff, A., Horie, O., and Moortgat, G.:
Products and mechanism of the gas phase reaction of ozone with β-pinene, J. Atmos. Chem., 35, 165–197, 2000.
Winterhalter, R., Herrmann, F., Kanawati, B., Nguyen, T. L., Peeters, J., Vereecken, L., and Moortgat, G.:
The gas-phase ozonolysis of β-caryophyllene (C15H24). Part I: an experimental study, Phys. Chem. Chem. Phys., 11, 4152–4172, 2009.
Wolff, S., Boddenberg, A., Thamm, J., Turner, W. V., and Gräb, S.:
Gas-phase ozonolysis of ethene in the presence of carbonyl-oxide scavengers, Atmos. Environ, 31, 2965–2969, 1997.
Yu, J. Z., Cocker, D. R., Griffin, R. J., Flagan, R. C., and Seinfeld, J. H.:
Gas-phase ozone oxidation of monoterpenes: Gaseous and particulate products, J. Atmos. Chem., 34, 207–258, 1999.
Zhao, Y., Wingen, L. M., Perraud, V., Greaves, J., and Finlayson-Pitts, B. J.:
Role of the reaction of stabilized Criegee intermediates with peroxy radicals in particle formation and growth in air, Phys. Chem. Chem. Phys., 17, 12500–12514, 2015.
Zhou, S.:
Atmospheric Oxidation of Vinyl Ethers, PhD thesis, Bergische Universität Wuppertal, http://elpub.bib.uni-wuppertal.de (last access: 15 April 2021), 2007.
Zhou, S., Barnes, I., Zhu, T., Klotz, B., Albu, M., Bejan, I., and Benter, T.:
Product Study of the OH, NO3, and O3 Initiated Atmospheric Photooxidation of Propyl Vinyl Ether, Environ. Sci. Technol., 40, 5415–5421, 2006.
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, 2002.
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.
Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give...
Altmetrics
Final-revised paper
Preprint