Articles | Volume 20, issue 11
https://doi.org/10.5194/acp-20-6671-2020
© Author(s) 2020. 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-20-6671-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
08 Jun 2020
Research article |
| 08 Jun 2020
| 08 Jun 2020
Atmospheric chemical loss processes of isocyanic acid (HNCO): a combined theoretical kinetic and global modelling study
Simon Rosanka
Institute for energy and climate research, Forschungszentrum
Jülich GmbH, Jülich, Germany
Giang H. T. Vu
Faculty of Chemistry and Center for Computational Science, Hanoi
National University of Education, Hanoi, Vietnam
Hue M. T. Nguyen
CORRESPONDING AUTHOR
Faculty of Chemistry and Center for Computational Science, Hanoi
National University of Education, Hanoi, Vietnam
Tien V. Pham
School of Chemical Engineering, Hanoi University of Science and
Technology, Hanoi, Vietnam
Umar Javed
Institute for energy and climate research, Forschungszentrum
Jülich GmbH, Jülich, Germany
Domenico Taraborrelli
CORRESPONDING AUTHOR
Institute for energy and climate research, Forschungszentrum
Jülich GmbH, Jülich, Germany
Luc Vereecken
Institute for energy and climate research, Forschungszentrum
Jülich GmbH, Jülich, Germany
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Meghna Soni, Rolf Sander, Lokesh K. Sahu, Domenico Taraborrelli, Pengfei Liu, Ankit Patel, Imran A. Girach, Andrea Pozzer, Sachin S. Gunthe, and Narendra Ojha
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Marc von Hobe, Domenico Taraborrelli, Sascha Alber, Birger Bohn, Hans-Peter Dorn, Hendrik Fuchs, Yun Li, Chenxi Qiu, Franz Rohrer, Roberto Sommariva, Fred Stroh, Zhaofeng Tan, Sergej Wedel, and Anna Novelli
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The trace gas carbonyl sulfide (OCS) transports sulfur from the troposphere to the stratosphere, where sulfate aerosols are formed that influence climate and stratospheric chemistry. An uncertain OCS source in the troposphere is chemical production form dimethyl sulfide (DMS), a gas released in large quantities from the oceans. We carried out experiments in a large atmospheric simulation chamber to further elucidate the chemical mechanism of OCS production from DMS.
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
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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
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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.
Flora Kluge, Tilman Hüneke, Christophe Lerot, Simon Rosanka, Meike K. Rotermund, Domenico Taraborrelli, Benjamin Weyland, and Klaus Pfeilsticker
Atmos. Chem. Phys., 23, 1369–1401, https://doi.org/10.5194/acp-23-1369-2023, https://doi.org/10.5194/acp-23-1369-2023, 2023
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Using airborne glyoxal concentration and vertical column density measurements, vertical profiles are inferred for eight global regions in aged biomass burning plumes and the tropical marine boundary layer. Using TROPOMI observations, an analysis of space- and airborne measurements is performed. A comparison to EMAC simulations shows a general glyoxal underprediction, which points to various missing sources and precursors from anthropogenic activities, biomass burning, and the sea surface.
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
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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.
Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard
Atmos. Chem. Phys., 22, 6167–6195, https://doi.org/10.5194/acp-22-6167-2022, https://doi.org/10.5194/acp-22-6167-2022, 2022
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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.
Andrea Pozzer, Simon F. Reifenberg, Vinod Kumar, Bruno Franco, Matthias Kohl, Domenico Taraborrelli, Sergey Gromov, Sebastian Ehrhart, Patrick Jöckel, Rolf Sander, Veronica Fall, Simon Rosanka, Vlassis Karydis, Dimitris Akritidis, Tamara Emmerichs, Monica Crippa, Diego Guizzardi, Johannes W. Kaiser, Lieven Clarisse, Astrid Kiendler-Scharr, Holger Tost, and Alexandra Tsimpidi
Geosci. Model Dev., 15, 2673–2710, https://doi.org/10.5194/gmd-15-2673-2022, https://doi.org/10.5194/gmd-15-2673-2022, 2022
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Short summary
A newly developed setup of the chemistry general circulation model EMAC (ECHAM5/MESSy for Atmospheric Chemistry) is evaluated here. A comprehensive organic degradation mechanism is used and coupled with a volatility base model.
The results show that the model reproduces most of the tracers and aerosols satisfactorily but shows discrepancies for oxygenated organic gases. It is also shown that this model configuration can be used for further research in atmospheric chemistry.
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
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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.
Simon Rosanka, Bruno Franco, Lieven Clarisse, Pierre-François Coheur, Andrea Pozzer, Andreas Wahner, and Domenico Taraborrelli
Atmos. Chem. Phys., 21, 11257–11288, https://doi.org/10.5194/acp-21-11257-2021, https://doi.org/10.5194/acp-21-11257-2021, 2021
Short summary
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The strong El Niño in 2015 led to a particular dry season in Indonesia and favoured severe peatland fires. The smouldering conditions of these fires and the high carbon content of peat resulted in high volatile organic compound (VOC) emissions. By using a comprehensive atmospheric model, we show that these emissions have a significant impact on the tropospheric composition and oxidation capacity. These emissions are transported into to the lower stratosphere, resulting in a depletion of ozone.
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
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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.
Tamara Emmerichs, Bruno Franco, Catherine Wespes, Vinod Kumar, Andrea Pozzer, Simon Rosanka, and Domenico Taraborrelli
Atmos. Chem. Phys. Discuss., https://doi.org/10.5194/acp-2021-584, https://doi.org/10.5194/acp-2021-584, 2021
Revised manuscript not accepted
Short summary
Short summary
Near-surface ozone is a harmful air pollutant and it is strongly affected by radical reactions and surface-atmosphere exchanges which in turn are modulated, directly and indirectly, by weather. Understanding the impact of weather on ozone, and air quality, is thus important also in view of weather extremes. The inclusion of additional ozone-weather links in the global model yields a 2-fold reduction of the ozone bias towards satellite observations.
Simon Rosanka, Rolf Sander, Andreas Wahner, and Domenico Taraborrelli
Geosci. Model Dev., 14, 4103–4115, https://doi.org/10.5194/gmd-14-4103-2021, https://doi.org/10.5194/gmd-14-4103-2021, 2021
Short summary
Short summary
The Jülich Aqueous-phase Mechanism of Organic Chemistry (JAMOC) is developed and implemented into the Module Efficiently Calculating the Chemistry of the Atmosphere (MECCA). JAMOC is an explicit in-cloud oxidation scheme for oxygenated volatile organic compounds (OVOCs), which is suitable for global model applications. Within a box-model study, we show that JAMOC yields reduced gas-phase concentrations of most OVOCs and oxidants, except for nitrogen oxides.
Simon Rosanka, Rolf Sander, Bruno Franco, Catherine Wespes, Andreas Wahner, and Domenico Taraborrelli
Atmos. Chem. Phys., 21, 9909–9930, https://doi.org/10.5194/acp-21-9909-2021, https://doi.org/10.5194/acp-21-9909-2021, 2021
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In-cloud destruction of ozone depends on hydroperoxyl radicals in cloud droplets, where they are produced by oxygenated volatile organic compound (OVOC) oxygenation. Only rudimentary representations of these processes, if any, are currently available in global atmospheric models. By using a comprehensive atmospheric model that includes a complex in-cloud OVOC oxidation scheme, we show that atmospheric oxidants are reduced and models ignoring this process will underpredict clouds as ozone sinks.
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
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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.
Christine Frömming, Volker Grewe, Sabine Brinkop, Patrick Jöckel, Amund S. Haslerud, Simon Rosanka, Jesper van Manen, and Sigrun Matthes
Atmos. Chem. Phys., 21, 9151–9172, https://doi.org/10.5194/acp-21-9151-2021, https://doi.org/10.5194/acp-21-9151-2021, 2021
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The influence of weather situations on non-CO2 aviation climate impact is investigated to identify systematic weather-related sensitivities. If aircraft avoid the most sensitive areas, climate impact might be reduced. Enhanced significance is found for emission in relation to high-pressure systems, jet stream, polar night, and tropopause altitude. The results represent a comprehensive data set for studies aiming at weather-dependent flight trajectory optimization to reduce total climate impact.
Domenico Taraborrelli, David Cabrera-Perez, Sara Bacer, Sergey Gromov, Jos Lelieveld, Rolf Sander, and Andrea Pozzer
Atmos. Chem. Phys., 21, 2615–2636, https://doi.org/10.5194/acp-21-2615-2021, https://doi.org/10.5194/acp-21-2615-2021, 2021
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Atmospheric pollutants from anthropogenic activities and biomass burning are usually regarded as ozone precursors. Monocyclic aromatics are no exception. Calculations with a comprehensive atmospheric model are consistent with this view but only for air masses close to pollution source regions. However, the same model predicts that aromatics, when transported to remote areas, may effectively destroy ozone. This loss of tropospheric ozone rivals the one attributed to bromine.
Tamara Emmerichs, Astrid Kerkweg, Huug Ouwersloot, Silvano Fares, Ivan Mammarella, and Domenico Taraborrelli
Geosci. Model Dev., 14, 495–519, https://doi.org/10.5194/gmd-14-495-2021, https://doi.org/10.5194/gmd-14-495-2021, 2021
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Dry deposition to vegetation is a major sink of ground-level ozone. Its parameterization in atmospheric chemistry models represents a significant source of uncertainty for global tropospheric ozone. We extended the current model parameterization with a relevant pathway and important meteorological adjustment factors. The comparison with measurements shows that this enables a more realistic model representation of ozone dry deposition velocity. Globally, annual dry deposition loss increases.
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
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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.
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
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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.
Simon Rosanka, Christine Frömming, and Volker Grewe
Atmos. Chem. Phys., 20, 12347–12361, https://doi.org/10.5194/acp-20-12347-2020, https://doi.org/10.5194/acp-20-12347-2020, 2020
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Aviation-attributed nitrogen oxide (NOx) emissions lead to an increase in ozone and a depletion of methane. We investigate the impact of weather-related transport processes on these induced composition changes. Subsidence in high-pressure systems leads to earlier ozone maxima due to an enhanced chemical activity. Background NOx and hydroperoxyl radicals limit the total ozone change during summer and winter, respectively. High water vapour concentrations lead to a high methane depletion.
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
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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.
Daniel Marno, Cheryl Ernest, Korbinian Hens, Umar Javed, Thomas Klimach, Monica Martinez, Markus Rudolf, Jos Lelieveld, and Hartwig Harder
Atmos. Meas. Tech., 13, 2711–2731, https://doi.org/10.5194/amt-13-2711-2020, https://doi.org/10.5194/amt-13-2711-2020, 2020
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In this study, a calibration device for OH and HO2 instruments is characterized at pressures of 275 to 1000 mbar, allowing instrument pressure sensitivity to be quantified to an accuracy of 22 % (1σ). Computational fluid dynamic simulations supporting the understanding of interactions between generated HOx and the instrument inlet led to enhanced determination of factors affecting instrument sensitivity.
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
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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.
Rolf Sander, Andreas Baumgaertner, David Cabrera-Perez, Franziska Frank, Sergey Gromov, Jens-Uwe Grooß, Hartwig Harder, Vincent Huijnen, Patrick Jöckel, Vlassis A. Karydis, Kyle E. Niemeyer, Andrea Pozzer, Hella Riede, Martin G. Schultz, Domenico Taraborrelli, and Sebastian Tauer
Geosci. Model Dev., 12, 1365–1385, https://doi.org/10.5194/gmd-12-1365-2019, https://doi.org/10.5194/gmd-12-1365-2019, 2019
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We present the atmospheric chemistry box model CAABA/MECCA which
now includes a number of new features: skeletal mechanism
reduction, the MOM chemical mechanism for volatile organic
compounds, an option to include reactions from the Master
Chemical Mechanism (MCM) and other chemical mechanisms, updated
isotope tagging, improved and new photolysis modules, and the new
feature of coexisting multiple chemistry mechanisms.
CAABA/MECCA is a community model published under the GPL.
Umar Javed, Dagmar Kubistin, Monica Martinez, Jan Pollmann, Markus Rudolf, Uwe Parchatka, Andreas Reiffs, Jim Thieser, Gerhard Schuster, Martin Horbanski, Denis Pöhler, John N. Crowley, Horst Fischer, Jos Lelieveld, and Hartwig Harder
Atmos. Meas. Tech., 12, 1461–1481, https://doi.org/10.5194/amt-12-1461-2019, https://doi.org/10.5194/amt-12-1461-2019, 2019
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Nitrogen dioxide (NO2) affects the concentration of key species like ozone, hydroxyl radical, and nitrate radical in the atmosphere. In situ, direct, and interference-free NO2 measurements are important for validating our understanding of NOx chemistry related to ozone formation and the radical loss process. This article describes the important features and performance of a newly developed NO2 instrument during a field intercomparison.
Scarlet Stadtler, Thomas Kühn, Sabine Schröder, Domenico Taraborrelli, Martin G. Schultz, and Harri Kokkola
Geosci. Model Dev., 11, 3235–3260, https://doi.org/10.5194/gmd-11-3235-2018, https://doi.org/10.5194/gmd-11-3235-2018, 2018
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Atmospheric aerosols interact with our climate system and have adverse health effects. Nevertheless, these particles are a source of uncertainty in climate projections and the formation process of secondary aerosols formed by organic gas-phase precursors is particularly not fully understood. In order to gain a deeper understanding of secondary organic aerosol formation, this model system explicitly represents gas-phase and aerosol formation processes. Finally, this allows for process discussion.
Chinmay Mallik, Laura Tomsche, Efstratios Bourtsoukidis, John N. Crowley, Bettina Derstroff, Horst Fischer, Sascha Hafermann, Imke Hüser, Umar Javed, Stephan Keßel, Jos Lelieveld, Monica Martinez, Hannah Meusel, Anna Novelli, Gavin J. Phillips, Andrea Pozzer, Andreas Reiffs, Rolf Sander, Domenico Taraborrelli, Carina Sauvage, Jan Schuladen, Hang Su, Jonathan Williams, and Hartwig Harder
Atmos. Chem. Phys., 18, 10825–10847, https://doi.org/10.5194/acp-18-10825-2018, https://doi.org/10.5194/acp-18-10825-2018, 2018
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OH and HO2 control the transformation of air pollutants and O3 formation. Their implication for air quality over the climatically sensitive Mediterranean region was studied during a field campaign in Cyprus. Production of OH, HO2, and recycled OH was lower in aged marine air masses. Box model simulations of OH and HO2 agreed with measurements except at high terpene concentrations when model RO2 due to terpenes caused large HO2 loss. Autoxidation schemes for RO2 improved the agreement.
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
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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.
Martin G. Schultz, Scarlet Stadtler, Sabine Schröder, Domenico Taraborrelli, Bruno Franco, Jonathan Krefting, Alexandra Henrot, Sylvaine Ferrachat, Ulrike Lohmann, David Neubauer, Colombe Siegenthaler-Le Drian, Sebastian Wahl, Harri Kokkola, Thomas Kühn, Sebastian Rast, Hauke Schmidt, Philip Stier, Doug Kinnison, Geoffrey S. Tyndall, John J. Orlando, and Catherine Wespes
Geosci. Model Dev., 11, 1695–1723, https://doi.org/10.5194/gmd-11-1695-2018, https://doi.org/10.5194/gmd-11-1695-2018, 2018
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The chemistry–climate model ECHAM-HAMMOZ contains a detailed representation of tropospheric and stratospheric reactive chemistry and state-of-the-art parameterizations of aerosols. It thus allows for detailed investigations of chemical processes in the climate system. Evaluation of the model with various observational data yields good results, but the model has a tendency to produce too much OH in the tropics. This highlights the important interplay between atmospheric chemistry and dynamics.
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
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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.
Scarlet Stadtler, David Simpson, Sabine Schröder, Domenico Taraborrelli, Andreas Bott, and Martin Schultz
Atmos. Chem. Phys., 18, 3147–3171, https://doi.org/10.5194/acp-18-3147-2018, https://doi.org/10.5194/acp-18-3147-2018, 2018
David Cabrera-Perez, Domenico Taraborrelli, Jos Lelieveld, Thorsten Hoffmann, and Andrea Pozzer
Atmos. Chem. Phys. Discuss., https://doi.org/10.5194/acp-2017-928, https://doi.org/10.5194/acp-2017-928, 2017
Revised manuscript not accepted
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Aromatic compounds are present in rural and urban atmospheres. The aim of this work is to disentangle the impacts of these compounds in different important atmospheric chemical species with the help of a numerical model. Aromatics have low impact OH, NOx and Ozone concentrations in the global scale (below 4 %). The impact however is larger in the regional scale (up to 10 %). The largest impact is in glyoxal and NO3 concentrations, with changes up to 10 % globally and 40 % regionally.
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
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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.
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
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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.
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
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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.
Alexandra-Jane Henrot, Tanja Stanelle, Sabine Schröder, Colombe Siegenthaler, Domenico Taraborrelli, and Martin G. Schultz
Geosci. Model Dev., 10, 903–926, https://doi.org/10.5194/gmd-10-903-2017, https://doi.org/10.5194/gmd-10-903-2017, 2017
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This paper describes the basic results of the biogenic emission scheme, based on MEGAN, integrated into the ECHAM6-HAMMOZ chemistry climate model. Sensitivity to vegetation and climate-dependent parameters is also analysed. This version of the model is now suitable for many tropospheric investigations concerning the impact of biogenic volatile organic compound emissions on the ozone budget, secondary aerosol formation, and atmospheric chemistry.
David Cabrera-Perez, Domenico Taraborrelli, Rolf Sander, and Andrea Pozzer
Atmos. Chem. Phys., 16, 6931–6947, https://doi.org/10.5194/acp-16-6931-2016, https://doi.org/10.5194/acp-16-6931-2016, 2016
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The global atmospheric budget and distribution of monocyclic aromatic compounds is estimated, using an atmospheric chemistry general circulation model. Simulation results are evaluated with observations with the goal of understanding emission, production and removal of these compounds. Anthropogenic and biomass burning are the main sources of aromatic compounds to the atmosphere. The main sink is photochemical decomposition and in lesser importance dry deposition.
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
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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.
H. Fischer, A. Pozzer, T. Schmitt, P. Jöckel, T. Klippel, D. Taraborrelli, and J. Lelieveld
Atmos. Chem. Phys., 15, 6971–6980, https://doi.org/10.5194/acp-15-6971-2015, https://doi.org/10.5194/acp-15-6971-2015, 2015
B. Bonn, E. Bourtsoukidis, T. S. Sun, H. Bingemer, L. Rondo, U. Javed, J. Li, R. Axinte, X. Li, T. Brauers, H. Sonderfeld, R. Koppmann, A. Sogachev, S. Jacobi, and D. V. Spracklen
Atmos. Chem. Phys., 14, 10823–10843, https://doi.org/10.5194/acp-14-10823-2014, https://doi.org/10.5194/acp-14-10823-2014, 2014
K. Hens, A. Novelli, M. Martinez, J. Auld, R. Axinte, B. Bohn, H. Fischer, P. Keronen, D. Kubistin, A. C. Nölscher, R. Oswald, P. Paasonen, T. Petäjä, E. Regelin, R. Sander, V. Sinha, M. Sipilä, D. Taraborrelli, C. Tatum Ernest, J. Williams, J. Lelieveld, and H. Harder
Atmos. Chem. Phys., 14, 8723–8747, https://doi.org/10.5194/acp-14-8723-2014, https://doi.org/10.5194/acp-14-8723-2014, 2014
Related subject area
Subject: Gases | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
Modelling Arctic lower-tropospheric ozone: processes controlling seasonal variations
Influence of nitrogen oxides and volatile organic compounds emission changes on tropospheric ozone variability, trends and radiative effect
Tropospheric ozone trends and attributions over East and Southeast Asia in 1995–2019: an integrated assessment using statistical methods, machine learning models, and multiple chemical transport models
Characterization of reactive oxidized nitrogen in the global upper troposphere using recent and historic commercial and research aircraft campaigns and GEOS-Chem
Soil deposition of atmospheric hydrogen constrained using planetary-scale observations
Comparative ozone production sensitivity to NOx and VOCs in Quito, Ecuador, and Santiago, Chile
South Asia anthropogenic ammonia emission inversion through assimilating IASI observations
A new parameterization of photolysis rates for oxygenated volatile organic compounds (OVOCs)
Constraining the budget of NOx and volatile organic compounds at a remote tropical island using multi-platform observations and WRF-Chem model simulations
Multi-observational estimation of regional and sectoral emission contributions to the persistent high growth rate of atmospheric CH4 for 2020–2022
Representing improved tropospheric ozone distribution over the Northern Hemisphere by including lightning NOx emissions in CHIMERE
Assessing the ability to quantify the decrease in NOx anthropogenic emissions in 2019 compared to 2005 using OMI and TROPOMI satellite observations
Tracking daily NOx emissions from an urban agglomeration based on TROPOMI NO2 and a local ensemble transform Kalman filter
Evaluation of O3, H2O, CO, and NOy climatologies simulated by four global models in the upper troposphere–lower stratosphere with IAGOS measurements
Source contribution to ozone pollution during June 2021 fire events in Arizona: insights from WRF-Chem-tagged O3 and CO
High-resolution mapping of on-road vehicle emissions with real-time traffic datasets based on big data
Sensitivity of climate–chemistry model simulated atmospheric composition to the application of an inverse relationship between NOx emission and lightning flash frequency
Regional and sectoral contributions of NOx and reactive carbon emission sources to global trends in tropospheric ozone during the 2000–2018 period
Underappreciated contributions of biogenic volatile organic compounds from urban green spaces to ozone pollution
Chemistry–climate feedback of atmospheric methane in a methane-emission-flux-driven chemistry–climate model
Surface ozone trend variability across the United States and the impact of heat waves (1990–2023)
Influence of Various Criteria on Identifying the Springtime Tropospheric Ozone Depletion Events (ODEs) at Utqiagvik, Arctic
Sensitivity of climate effects of hydrogen to leakage size, location, and chemical background
Evaluating tropospheric nitrogen dioxide in UKCA using OMI satellite retrievals over south and east Asia
A technology-based global non-methane volatile organic compounds (NMVOC) emission inventory under the MEIC framework
The role of the tropical carbon balance in determining the large atmospheric CO2 growth rate in 2023
Shifts in global atmospheric oxidant chemistry from land cover change
Technical note: A comparative study of chemistry schemes for volcanic sulfur dioxide in Lagrangian transport simulations – a case study of the 2019 Raikoke eruption
Revisiting the high tropospheric ozone over southern Africa: role of biomass burning and anthropogenic emissions
Monoterpene oxidation pathways initiated by acyl peroxy radical addition
Local and transboundary contributions to NOy loadings across East Asia using CMAQ-ISAM and a GEMS-informed emission inventory during the winter–spring transition
Estimating the variability in NOx emissions from Wuhan with TROPOMI NO2 data during 2018 to 2023
Effects of enhancing nitrogen use efficiency in cropland and livestock systems on agricultural ammonia emissions and particulate matter air quality in China
Enhanced understanding of atmospheric blocking modulation on ozone dynamics within a high-resolution Earth system model
Tropospheric ozone responses to the El Niño-Southern Oscillation (ENSO): quantification of individual processes and future projections from multiple chemical models
Natural emissions of VOC and NOx over Africa constrained by TROPOMI HCHO and NO2 data using the MAGRITTEv1.1 model
Contributions of lightning to long-term trends and inter-annual variability in global atmospheric chemistry constrained by Schumann Resonance observations
Simulated photochemical response to observational constraints on aerosol vertical distribution over North China
Impacts of wildfire smoke aerosols on near-surface ozone photochemistry
Anthropogenic emission controls reduce summertime ozone–temperature sensitivity in the United States
Effectiveness of Emission Controls on Atmospheric Oxidation and Air Pollutant Concentrations: Uncertainties due to Chemical Mechanisms and Inventories
Investigating the response of China's surface ozone concentration to the future changes of multiple factors
The 21st-century wetting inhibits growing surface ozone in Northwestern China
Effects of different emission inventories on tropospheric ozone and methane lifetime
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
Global atmospheric inversion of the NH3 emissions over 2019–2022 using the LMDZ-INCA chemistry-transport model and the IASI NH3 observations
Air-pollution-satellite-based CO2 emission inversion: system evaluation, sensitivity analysis, and future research direction
The impact of sea spray aerosol on photochemical ozone formation over eastern China: heterogeneous reaction of chlorine particles and radiative effect
Insights into ozone pollution control in urban areas by decoupling meteorological factors based on machine learning
Wanmin Gong, Stephen R. Beagley, Kenjiro Toyota, Henrik Skov, Jesper Heile Christensen, Alex Lupu, Diane Pendlebury, Junhua Zhang, Ulas Im, Yugo Kanaya, Alfonso Saiz-Lopez, Roberto Sommariva, Peter Effertz, John W. Halfacre, Nis Jepsen, Rigel Kivi, Theodore K. Koenig, Katrin Müller, Claus Nordstrøm, Irina Petropavlovskikh, Paul B. Shepson, William R. Simpson, Sverre Solberg, Ralf M. Staebler, David W. Tarasick, Roeland Van Malderen, and Mika Vestenius
Atmos. Chem. Phys., 25, 8355–8405, https://doi.org/10.5194/acp-25-8355-2025, https://doi.org/10.5194/acp-25-8355-2025, 2025
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This study showed that the springtime O3 depletion plays a critical role in driving the surface O3 seasonal cycle in the central Arctic. The O3 depletion events, while occurring most notably within the lowest few hundred metres above the Arctic Ocean, can induce a 5–7 % loss in the pan-Arctic tropospheric O3 burden during springtime. The study also found enhancements in O3 and NOy (mostly peroxyacetyl nitrate) concentrations in the Arctic due to northern boreal wildfires, particularly at higher altitudes.
Suvarna Fadnavis, Yasin Elshorbany, Jerald Ziemke, Brice Barret, Alexandru Rap, P. R. Satheesh Chandran, Richard J. Pope, Vijay Sagar, Domenico Taraborrelli, Eric Le Flochmoen, Juan Cuesta, Catherine Wespes, Folkert Boersma, Isolde Glissenaar, Isabelle De Smedt, Michel Van Roozendael, Hervé Petetin, and Isidora Anglou
Atmos. Chem. Phys., 25, 8229–8254, https://doi.org/10.5194/acp-25-8229-2025, https://doi.org/10.5194/acp-25-8229-2025, 2025
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Satellites and model simulations show enhancement in tropospheric ozone, which is highly impacted by human-produced nitrous oxides compared to volatile organic compounds. The increased amount of ozone enhances ozone radiative forcing. The ozone enhancement and associated radiative forcing are the highest over South and East Asia. The emissions of nitrous oxides show a higher influence on shifting ozone photochemical regimes than volatile organic compounds.
Xiao Lu, Yiming Liu, Jiayin Su, Xiang Weng, Tabish Ansari, Yuqiang Zhang, Guowen He, Yuqi Zhu, Haolin Wang, Ganquan Zeng, Jingyu Li, Cheng He, Shuai Li, Teerachai Amnuaylojaroen, Tim Butler, Qi Fan, Shaojia Fan, Grant L. Forster, Meng Gao, Jianlin Hu, Yugo Kanaya, Mohd Talib Latif, Keding Lu, Philippe Nédélec, Peer Nowack, Bastien Sauvage, Xiaobin Xu, Lin Zhang, Ke Li, Ja-Ho Koo, and Tatsuya Nagashima
Atmos. Chem. Phys., 25, 7991–8028, https://doi.org/10.5194/acp-25-7991-2025, https://doi.org/10.5194/acp-25-7991-2025, 2025
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This study analyzes summertime ozone trends in East and Southeast Asia derived from a comprehensive observational database spanning from 1995 to 2019, incorporating aircraft observations, ozonesonde data, and measurements from 2500 surface sites. Multiple models are applied to attribute to changes in anthropogenic emissions and climate. The results highlight that increases in anthropogenic emissions are the primary driver of ozone increases both in the free troposphere and at the surface.
Nana Wei, Eloise A. Marais, Gongda Lu, Robert G. Ryan, and Bastien Sauvage
Atmos. Chem. Phys., 25, 7925–7940, https://doi.org/10.5194/acp-25-7925-2025, https://doi.org/10.5194/acp-25-7925-2025, 2025
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This study uses reactive nitrogen observations from NASA DC-8 research aircraft and the In-service Aircraft for a Global Observing System (IAGOS) campaigns to characterize reactive nitrogen seasonality and composition in the global upper troposphere and to diagnose the greatest knowledge gaps from comparison to a state-of-the-science model, GEOS-Chem, that need to be resolved for climate, nitrogen cycle, and air pollution assessments.
Alexander K. Tardito Chaudhri and David S. Stevenson
Atmos. Chem. Phys., 25, 7369–7385, https://doi.org/10.5194/acp-25-7369-2025, https://doi.org/10.5194/acp-25-7369-2025, 2025
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There remains a large uncertainty in the global warming potential of atmospheric hydrogen due to poor constraints on its soil deposition and, therefore, its lifetime. A new analysis of the latitudinal variation in the observed seasonality of hydrogen is used to constrain its surface fluxes. This is complemented with a simple latitude–height model where surface fluxes are adjusted from a prototype deposition scheme.
María Cazorla, Melissa Trujillo, Rodrigo Seguel, and Laura Gallardo
Atmos. Chem. Phys., 25, 7087–7109, https://doi.org/10.5194/acp-25-7087-2025, https://doi.org/10.5194/acp-25-7087-2025, 2025
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The current climate and environmental crises impose the need to take actions in cities to curb ozone as a pollutant and a climate forcer. This endeavor is challenging in understudied regions. In this work we analyze how reducing levels of precursor chemicals would affect ozone formation in Quito, Ecuador, and Santiago, Chile.
Ji Xia, Yi Zhou, Li Fang, Yingfei Qi, Dehao Li, Hong Liao, and Jianbing Jin
Atmos. Chem. Phys., 25, 7071–7086, https://doi.org/10.5194/acp-25-7071-2025, https://doi.org/10.5194/acp-25-7071-2025, 2025
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This study established an ammonia emission inventory for South Asia via an assimilation-based inversion system. The posterior emissions, calculated by integrating the anthropogenic inventory and satellite observations, showed significant improvement over the prior. Validation against various measurements supports our results. The study offers a deep understanding of ammonia emissions for policymakers and researchers aiming to develop air quality management and mitigation strategies for South Asia.
Yuwen Peng, Bin Yuan, Sihang Wang, Xin Song, Zhe Peng, Wenjie Wang, Suxia Yang, Jipeng Qi, Xianjun He, Yibo Huangfu, Xiao-Bing Li, and Min Shao
Atmos. Chem. Phys., 25, 7037–7052, https://doi.org/10.5194/acp-25-7037-2025, https://doi.org/10.5194/acp-25-7037-2025, 2025
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A structural-based parameterization for the photolysis rates of oxygenated volatile organic compounds (OVOCs) was integrated into an updated chemical mechanism. This method links photolysis rates to species' structure, bypassing limitations of insufficient quantum yield data. Box model results show that non-HCHO OVOCs, particularly multifunctional carbonyl compounds, significantly contribute to radical production, with alkene and aromatic oxidation products playing key roles.
Catalina Poraicu, Jean-François Müller, Trissevgeni Stavrakou, Crist Amelynck, Bert W. D. Verreyken, Niels Schoon, Corinne Vigouroux, Nicolas Kumps, Jérôme Brioude, Pierre Tulet, and Camille Mouchel-Vallon
Atmos. Chem. Phys., 25, 6903–6941, https://doi.org/10.5194/acp-25-6903-2025, https://doi.org/10.5194/acp-25-6903-2025, 2025
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We investigated the sources and impacts of nitrogen oxides and organic compounds over a remote tropical island. Simulations of the high-resolution Weather Research and Forecasting model coupled with chemistry (WRF-Chem) were evaluated using in situ Fourier transform infrared spectroscopy (FTIR) and satellite measurements. This work highlights gaps in current models, like missing sources of key organic compounds and inaccuracies in emission inventories, emphasizing the importance of improving chemical and dynamical processes in atmospheric modelling for budget estimates in tropical regions.
Yosuke Niwa, Yasunori Tohjima, Yukio Terao, Tazu Saeki, Akihiko Ito, Taku Umezawa, Kyohei Yamada, Motoki Sasakawa, Toshinobu Machida, Shin-Ichiro Nakaoka, Hideki Nara, Hiroshi Tanimoto, Hitoshi Mukai, Yukio Yoshida, Shinji Morimoto, Shinya Takatsuji, Kazuhiro Tsuboi, Yousuke Sawa, Hidekazu Matsueda, Kentaro Ishijima, Ryo Fujita, Daisuke Goto, Xin Lan, Kenneth Schuldt, Michal Heliasz, Tobias Biermann, Lukasz Chmura, Jarsolaw Necki, Irène Xueref-Remy, and Damiano Sferlazzo
Atmos. Chem. Phys., 25, 6757–6785, https://doi.org/10.5194/acp-25-6757-2025, https://doi.org/10.5194/acp-25-6757-2025, 2025
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This study estimated regional and sectoral emission contributions to the unprecedented surge of atmospheric methane for 2020–2022. The methane is the second most important greenhouse gas, and its emissions reduction is urgently required to mitigate global warming. Numerical modeling-based estimates with three different sets of atmospheric observations consistently suggested large contributions of biogenic emissions from South Asia and Southeast Asia to the surge of atmospheric methane.
Sanhita Ghosh, Arineh Cholakian, Sylvain Mailler, and Laurent Menut
Atmos. Chem. Phys., 25, 6273–6297, https://doi.org/10.5194/acp-25-6273-2025, https://doi.org/10.5194/acp-25-6273-2025, 2025
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In this study, we evaluate the present state of modelling lightning flashes over the Northern Hemisphere, using the classical CTH (cloud-top height) scheme and the ICEFLUX scheme with the CHIMERE model. Our study provides a comprehensive 3D comparison of model outputs to assess the robustness and applicability of these schemes. An improvement in O3 distribution in the tropical free troposphere is observed due to inclusion of LNOx (nitrogen oxide emissions from lightning) in the model. Inclusion of LNOx also reduces the lifetime of trace gas CH4.
Audrey Fortems-Cheiney, Grégoire Broquet, Elise Potier, Antoine Berchet, Isabelle Pison, Adrien Martinez, Robin Plauchu, Rimal Abeed, Aurélien Sicsik-Paré, Gaelle Dufour, Adriana Coman, Dilek Savas, Guillaume Siour, Henk Eskes, Hugo A. C. Denier van der Gon, and Stijn N. C. Dellaert
Atmos. Chem. Phys., 25, 6047–6068, https://doi.org/10.5194/acp-25-6047-2025, https://doi.org/10.5194/acp-25-6047-2025, 2025
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This study assesses the potential of the Ozone Monitoring Instrument (OMI) and the TROPOspheric Monitoring Instrument (TROPOMI) satellite observations to inform about the decrease in anthropogenic emissions of nitrogen oxides (NOx) in 2019 compared with 2005 at regional to national scales in Europe. Both the OMI and TROPOMI inversions show decreases in European NOx anthropogenic emission budgets in 2019 compared to 2005 but with different magnitudes.
Yawen Kong, Bo Zheng, and Yuxi Liu
Atmos. Chem. Phys., 25, 5959–5976, https://doi.org/10.5194/acp-25-5959-2025, https://doi.org/10.5194/acp-25-5959-2025, 2025
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Current high-resolution satellite remote sensing technologies provide a unique opportunity to derive timely high-resolution emission data. We developed an emission inversion system to assimilate satellite NO2 data to obtain daily kilometer-scale NOx emission inventories. Our results enhance inventory accuracy, allowing us to capture the effects of pollution control policies on daily emissions (e.g., during COVID-19 lockdowns) and improve fine-scale air quality modeling.
Yann Cohen, Didier Hauglustaine, Nicolas Bellouin, Marianne Tronstad Lund, Sigrun Matthes, Agnieszka Skowron, Robin Thor, Ulrich Bundke, Andreas Petzold, Susanne Rohs, Valérie Thouret, Andreas Zahn, and Helmut Ziereis
Atmos. Chem. Phys., 25, 5793–5836, https://doi.org/10.5194/acp-25-5793-2025, https://doi.org/10.5194/acp-25-5793-2025, 2025
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The chemical composition of the atmosphere near the tropopause is a key parameter for evaluating the climate impact of subsonic aviation pollutants. This study uses in situ data collected aboard passenger aircraft to assess the ability of four chemistry–climate models to reproduce (bi-)decadal climatologies of ozone, carbon monoxide, water vapour, and reactive nitrogen in this region. The models reproduce the very distinct ozone seasonality in the upper troposphere and in the lower stratosphere well.
Yafang Guo, Mohammad Amin Mirrezaei, Armin Sorooshian, and Avelino F. Arellano
Atmos. Chem. Phys., 25, 5591–5616, https://doi.org/10.5194/acp-25-5591-2025, https://doi.org/10.5194/acp-25-5591-2025, 2025
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We assess the contributions of fire and anthropogenic emissions to O3 levels in Phoenix, Arizona, during a period of intense heat and drought conditions. We find that fire exacerbates O3 pollution and that interactions between weather, climate, and air chemistry are important to consider. This has implications for activities related to formulating emission reduction strategies in areas that are currently understudied yet becoming relevant due to reports of increasing global aridity.
Yujia Wang, Hongbin Wang, Bo Zhang, Peng Liu, Xinfeng Wang, Shuchun Si, Likun Xue, Qingzhu Zhang, and Qiao Wang
Atmos. Chem. Phys., 25, 5537–5555, https://doi.org/10.5194/acp-25-5537-2025, https://doi.org/10.5194/acp-25-5537-2025, 2025
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This study established a bottom-up approach that employs real-time traffic flows and interpolation to obtain a spatially continuous on-road vehicle emission mapping for the main urban area of Jinan. The diurnal variation, spatial distribution, and emission hotspots were analyzed with clustering and hotspot analysis, showing unique fine-scale variation characteristics of on-road vehicle emissions. Future scenario analysis demonstrates remarkable benefits of electrification on emission reduction.
Francisco J. Pérez-Invernón, Francisco J. Gordillo-Vázquez, Heidi Huntrieser, Patrick Jöckel, and Eric J. Bucsela
Atmos. Chem. Phys., 25, 5557–5575, https://doi.org/10.5194/acp-25-5557-2025, https://doi.org/10.5194/acp-25-5557-2025, 2025
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Lightning plays a significant role in tropospheric chemistry by producing substantial amounts of nitrogen oxides. According to recent estimates, thunderstorms that produce a higher lightning frequency rate also produce less nitrogen oxide per flash. We implemented the dependency of nitrogen oxide production per flash on lightning flash frequency in a chemical atmospheric model.
Aditya Nalam, Aura Lupaşcu, Tabish Ansari, and Tim Butler
Atmos. Chem. Phys., 25, 5287–5311, https://doi.org/10.5194/acp-25-5287-2025, https://doi.org/10.5194/acp-25-5287-2025, 2025
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Tropospheric O3 molecules are labeled with the identity of their precursor source to simulate contributions from various emission sources to the global tropospheric O3 burden (TOB) and its trends. With an equatorward shift, anthropogenic NOx emissions become significantly more efficient at producing O3 and play a major role in driving TOB trends, mainly due to larger convection at the tropics effectively lifting O3 and its precursors to the free troposphere, where O3 lifetime is longer.
Haofan Wang, Yuejin Li, Yiming Liu, Xiao Lu, Yang Zhang, Qi Fan, Chong Shen, Senchao Lai, Yan Zhou, Tao Zhang, and Dingli Yue
Atmos. Chem. Phys., 25, 5233–5250, https://doi.org/10.5194/acp-25-5233-2025, https://doi.org/10.5194/acp-25-5233-2025, 2025
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This study explores how urban green spaces (UGSs) in Guangzhou influence ozone levels. By using advanced models, we found that natural emissions from these areas can significantly affect air quality. Our results suggest that the design and planning of UGSs should not only consider aesthetics and social factors but also their environmental impacts on air quality.
Laura Stecher, Franziska Winterstein, Patrick Jöckel, Michael Ponater, Mariano Mertens, and Martin Dameris
Atmos. Chem. Phys., 25, 5133–5158, https://doi.org/10.5194/acp-25-5133-2025, https://doi.org/10.5194/acp-25-5133-2025, 2025
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Methane, the second most important anthropogenic greenhouse gas, is chemically decomposed in the atmosphere. The chemical sink of atmospheric methane is not constant but depends on the temperature and on the abundance of its reaction partners. In this study, we use a global chemistry–climate model to assess the feedback of atmospheric methane induced by changes in the chemical sink in a warming climate and its implications for the chemical composition and the surface air temperature change.
Kai-Lan Chang, Brian C. McDonald, Colin Harkins, and Owen R. Cooper
Atmos. Chem. Phys., 25, 5101–5132, https://doi.org/10.5194/acp-25-5101-2025, https://doi.org/10.5194/acp-25-5101-2025, 2025
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Exposure to high levels of ozone can be harmful to human health. This study shows consistent and robust evidence of decreasing ozone extremes across much of the United States over the period from 1990 to 2023, previously attributed to ozone precursor emission controls. Nevertheless, we also show that the increasing heat wave frequencies are likely to contribute to additional ozone exceedances, slowing the progress of decreasing the frequency of ozone exceedances.
Xiaochun Zhu, Le Cao, Xin Yang, Simeng Li, Jiandong Wang, and Tianliang Zhao
EGUsphere, https://doi.org/10.5194/egusphere-2024-3873, https://doi.org/10.5194/egusphere-2024-3873, 2025
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We applied various criteria to identify springtime ODEs at Utqiagvik, Arctic, and investigated the influences of using different criteria on conclusions regarding the characteristics of ODEs. We found criteria using a constant threshold and using thresholds based on the monthly averaged ozone more suitable for identifying ODEs than the others. Applying a threshold varying with the monthly average or stricter thresholds also signifies a more significant reduction in the ODE occurrences.
Ragnhild Bieltvedt Skeie, Marit Sandstad, Srinath Krishnan, Gunnar Myhre, and Maria Sand
Atmos. Chem. Phys., 25, 4929–4942, https://doi.org/10.5194/acp-25-4929-2025, https://doi.org/10.5194/acp-25-4929-2025, 2025
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Hydrogen leakages can alter the amount of climate gases in the atmosphere and hence have a climate impact. In this study we investigate, using an atmospheric chemistry model, how this indirect climate effect differs with different amounts of leakages and with where the hydrogen leaks and if this effect changes in the future. The effect is largest for emissions far from areas where hydrogen is removed from the atmosphere by the soil, but these are not relevant locations for a future hydrogen economy.
Alok K. Pandey, David S. Stevenson, Alcide Zhao, Richard J. Pope, Ryan Hossaini, Krishan Kumar, and Martyn P. Chipperfield
Atmos. Chem. Phys., 25, 4785–4802, https://doi.org/10.5194/acp-25-4785-2025, https://doi.org/10.5194/acp-25-4785-2025, 2025
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Nitrogen dioxide is an air pollutant largely controlled by human activity that affects ozone, methane, and aerosols. Satellite instruments can quantify column NO2 and, by carefully matching the time and location of measurements, enable evaluation of model simulations. NO2 over south and east Asia is assessed, showing that the model captures not only many features of the measurements, but also important differences that suggest model deficiencies in representing several aspects of the atmospheric chemistry of NO2.
Ruochong Xu, Hanchen Ma, Jingxian Li, Dan Tong, Liu Yan, Lanyuan Wang, Xinying Qin, Qingyang Xiao, Xizhe Yan, Hanwen Hu, Yujia Fu, Nana Wu, Huaxuan Wang, Yuexuanzi Wang, Xiaodong Liu, Guannan Geng, Kebin He, and Qiang Zhang
EGUsphere, https://doi.org/10.5194/egusphere-2025-1085, https://doi.org/10.5194/egusphere-2025-1085, 2025
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In this study, we developed a new global emission inventory for non-methane volatile organic compounds (NMVOC) for the period of 1970–2020, with a focus on improving the representation of NMVOC-emission-related technologies. Our analysis revealed that activity growth, technology advancements, and policy-driven emission controls were key driving forces of NMVOC emission changes, but their roles were different across sectors and regions.
Liang Feng, Paul Palmer, Luke Smallman, Jingfeng Xiao, Paulo Cristofanelli, Ove Hermansen, John Lee, Casper Labuschagne, Simonetta Montaguti, Steffen Noe, Stephen Platt, Xinrong Ren, Martin Steinbacher, and Irene Xueref-Remy
EGUsphere, https://doi.org/10.5194/egusphere-2025-1793, https://doi.org/10.5194/egusphere-2025-1793, 2025
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2023 saw an unexpectedly high global atmospheric CO2 growth. Satellite data reveal a role for increased emissions over the tropics. Larger emissions over eastern Brazil can be explained by warmer temperatures, while changes in rainfall and soil moisture play more of a role in emission increases elsewhere in the tropics.
Ryan Vella, Sergey Gromov, Clara M. Nussbaumer, Laura Stecher, Matthias Kohl, Samuel Ruhl, Holger Tost, Jos Lelieveld, and Andrea Pozzer
EGUsphere, https://doi.org/10.5194/egusphere-2025-1800, https://doi.org/10.5194/egusphere-2025-1800, 2025
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We evaluated how replacing forests with farmland and grazing areas affects atmospheric composition. Using a global climate-chemistry model, we found that deforestation reduces BVOCs, increases farming pollutants, and shifts ozone chemistry. These changes lead to a small cooling effect on the climate. Restoring natural vegetation could reverse some of these effects.
Mingzhao Liu, Lars Hoffmann, Jens-Uwe Grooß, Zhongyin Cai, Sabine Grießbach, and Yi Heng
Atmos. Chem. Phys., 25, 4403–4418, https://doi.org/10.5194/acp-25-4403-2025, https://doi.org/10.5194/acp-25-4403-2025, 2025
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We studied the transport and chemical decomposition of volcanic SO2, focusing on the 2019 Raikoke event. By comparing two different chemistry modeling schemes, we found that including complex chemical reactions leads to a more accurate prediction of how long SO2 stays in the atmosphere. This research helps improve our understanding of volcanic pollution and its impact on air quality and climate, providing better tools for scientists to track and predict the movement of these pollutants.
Yufen Wang, Ke Li, Xi Chen, Zhenjiang Yang, Minglong Tang, Pascoal M. D. Campos, Yang Yang, Xu Yue, and Hong Liao
Atmos. Chem. Phys., 25, 4455–4475, https://doi.org/10.5194/acp-25-4455-2025, https://doi.org/10.5194/acp-25-4455-2025, 2025
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The impacts of biomass burning and anthropogenic emissions on high tropospheric ozone levels are not well studied in southern Africa. We combined model simulations with recent observations at the surface and from space to quantify tropospheric ozone and its drivers in southern Africa. Our work focuses on the impact of emissions from different sources at different spatial scales, contributing to a comprehensive understanding of air pollution drivers and their uncertainties in southern Africa.
Dominika Pasik, Thomas Golin Almeida, Emelda Ahongshangbam, Siddharth Iyer, and Nanna Myllys
Atmos. Chem. Phys., 25, 4313–4331, https://doi.org/10.5194/acp-25-4313-2025, https://doi.org/10.5194/acp-25-4313-2025, 2025
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We used quantum chemistry methods to investigate the oxidation mechanisms of acyl peroxy radicals (APRs) with various monoterpenes. Our findings reveal unique oxidation pathways for different monoterpenes, leading to either chain-terminating products or highly reactive intermediates that can contribute to particle formation in the atmosphere. This research highlights APRs as potentially significant but underexplored atmospheric oxidants that may influence future approaches to modelling climate.
Jincheol Park, Yunsoo Choi, and Sagun Kayastha
Atmos. Chem. Phys., 25, 4291–4311, https://doi.org/10.5194/acp-25-4291-2025, https://doi.org/10.5194/acp-25-4291-2025, 2025
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We investigated NOx emission contributions to NOy loadings across five regions of East Asia during the 2022 winter–spring transition through chemical transport modeling informed by satellite data. As seasons progress, local contributions within each region to its NOy budget decreased from 32 %–43 % to 23 %–30 %, while transboundary contributions increased from 16 %–33 % to 27 %–37 %, driven by a shift in synoptic settings that allowed pollutants to spread more broadly across the regions.
Qianqian Zhang, K. Folkert Boersma, Chiel van der Laan, Alba Mols, Bin Zhao, Shengyue Li, and Yuepeng Pan
Atmos. Chem. Phys., 25, 3313–3326, https://doi.org/10.5194/acp-25-3313-2025, https://doi.org/10.5194/acp-25-3313-2025, 2025
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Accurate NOx emission estimates are required to better understand air pollution. This study investigates and demonstrates the ability of the superposition column model in combination with TROPOMI tropospheric NO2 column data to estimate city-scale NOx emissions and lifetimes and their variabilities. The results of this work nevertheless confirm the strength of the superposition column model in estimating urban NOx emissions with reasonable accuracy.
Biao Luo, Lei Liu, David H. Y. Yung, Tiangang Yuan, Jingwei Zhang, Leo T. H. Ng, and Amos P. K. Tai
EGUsphere, https://doi.org/10.5194/egusphere-2025-72, https://doi.org/10.5194/egusphere-2025-72, 2025
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Through a combination of emission models and air quality model, we aimed to address the pressing issue of poor nitrogen management while promoting sustainable food systems and public health in China. We discovered that improving nitrogen management of crop and livestock can substantially reduce air pollutant emissions, particularly in North China Plain. Our findings further provide the benefits of such interventions on PM2.5 reductions, offering valuable insights for policymakers.
Wenbin Kou, Yang Gao, Dan Tong, Xiaojie Guo, Xiadong An, Wenyu Liu, Mengshi Cui, Xiuwen Guo, Shaoqing Zhang, Huiwang Gao, and Lixin Wu
Atmos. Chem. Phys., 25, 3029–3048, https://doi.org/10.5194/acp-25-3029-2025, https://doi.org/10.5194/acp-25-3029-2025, 2025
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Unlike traditional numerical studies, we apply a high-resolution Earth system model, improving simulations of surface ozone and large-scale circulations such as atmospheric blocking. Besides local heat waves, we quantify the impact of atmospheric blocking on downstream ozone concentrations, which is closely associated with the blocking position. We identify three major pathways of Rossby wave propagation, stressing the critical role of large-scale circulation in regional air quality.
Jingyu Li, Haolin Wang, Qi Fan, and Xiao Lu
EGUsphere, https://doi.org/10.5194/egusphere-2025-782, https://doi.org/10.5194/egusphere-2025-782, 2025
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We use multiple global chemical models to quantify processes contributing the ozone response to ENSO. We find that changes in transport patterns are the dominant factor in the overall ozone-ENSO responses, with the opposing effects of chemical depletion and increased biomass burning on ozone largely offsetting each other. Models consistently project an increase in tropical ozone-ENSO response associated with strengthening anomalous circulation and more abundant water vapor with global warming.
Beata Opacka, Trissevgeni Stavrakou, Jean-François Müller, Isabelle De Smedt, Jos van Geffen, Eloise A. Marais, Rebekah P. Horner, Dylan B. Millet, Kelly C. Wells, and Alex B. Guenther
Atmos. Chem. Phys., 25, 2863–2894, https://doi.org/10.5194/acp-25-2863-2025, https://doi.org/10.5194/acp-25-2863-2025, 2025
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Vegetation releases biogenic volatile organic compounds, while soils and lightning contribute to the natural emissions of nitrogen oxides into the atmosphere. These gases interact in complex ways. Using satellite data and models, we developed a new method to simultaneously optimize these natural emissions over Africa in 2019. Our approach resulted in an increase in natural emissions, supported by independent data indicating that current estimates are underestimated.
Xiaobo Wang, Yuzhong Zhang, Tamás Bozóki, Ruosi Liang, Xinchun Xie, Shutao Zhao, Rui Wang, Yujia Zhao, and Shuai Sun
EGUsphere, https://doi.org/10.5194/egusphere-2025-370, https://doi.org/10.5194/egusphere-2025-370, 2025
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Schumann Resonance observations are used to parameterize lightning NOx emissions for better capturing global lightning trend and variability. Updated simulations reveal insignificant trend but greater variability in lightning NOx emissions, impacting tropospheric NOx, O3 and OH. Lightning generally counteracts non-lightning factors, reducing the inter-annua variability of tropospheric O3 and OH. Variations of global lightning play important role in understanding the atmospheric methane budget.
Xi Chen, Ke Li, Ting Yang, Xipeng Jin, Lei Chen, Yang Yang, Shuman Zhao, Bo Hu, Bin Zhu, Zifa Wang, and Hong Liao
EGUsphere, https://doi.org/10.5194/egusphere-2025-430, https://doi.org/10.5194/egusphere-2025-430, 2025
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Aerosol vertical distribution that plays a crucial role in aerosol-photolysis interaction (API) remains underrepresented in chemical models. We integrated lidar and radiosonde observations to constrain the simulated aerosol profiles over North China and quantified the photochemical responses. The increased photolysis rates in the lower layers led to increased ozone and accounted for a 36 %–56 % reduction in API effects, resulting in enhanced atmospheric oxidizing capacity and aerosol formation.
Jiaqi Shen, Ronald C. Cohen, Glenn M. Wolfe, and Xiaomeng Jin
EGUsphere, https://doi.org/10.5194/egusphere-2025-706, https://doi.org/10.5194/egusphere-2025-706, 2025
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This study shows large chemical and radiative effects of smoke aerosols from fires on near-surface ozone production. Aerosol loading and NOx levels are identified as the primary factors influencing these effects. Furthermore, we show that the surface PM2.5 to NO2 column ratio can be used as an indicator for identifying aerosol-dominated regimes, facilitating the assessments of aerosol impacts on ozone formation through satellite observations.
Shuai Li, Haolin Wang, and Xiao Lu
Atmos. Chem. Phys., 25, 2725–2743, https://doi.org/10.5194/acp-25-2725-2025, https://doi.org/10.5194/acp-25-2725-2025, 2025
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Summertime ozone–temperature sensitivity has decreased by 50 % from 3.0 ppbv per K in 1990 to 1.5 ppb per K in 2021 in the US. GEOS-Chem simulations show that anthropogenic nitrogen oxide emission reduction is the dominant driver of ozone–temperature sensitivity decline by influencing both temperature direct and temperature indirect processes. Reduced ozone–temperature sensitivity has decreased ozone enhancement from low to high temperatures by an average of 6.8 ppbv across the US.
Mingjie Kang, Hongliang Zhang, and Qi Ying
EGUsphere, https://doi.org/10.5194/egusphere-2025-255, https://doi.org/10.5194/egusphere-2025-255, 2025
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This study examines the impacts of reducing nitrogen oxides and volatile organic compounds on ozone (O3), secondary inorganic aerosols (SIA), and OH and NO3 radicals. The results show similar predictions for 8-h O3 but significant variability for SIA and radicals, with differences up to 30 % for SIA and 200 % for radicals across chemical mechanisms and inventories. The findings highlight that evaluating control strategies for SIA and atmospheric oxidation capacity requires an ensemble approach.
Jinya Yang, Yutong Wang, Lei Zhang, and Yu Zhao
Atmos. Chem. Phys., 25, 2649–2666, https://doi.org/10.5194/acp-25-2649-2025, https://doi.org/10.5194/acp-25-2649-2025, 2025
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We develop a modeling framework to predict future ozone concentrations (till the 2060s) in China following an IPCC scenario. We evaluate the contributions of climatic, anthropogenic, and biogenic factors by season and region. We find persistent emission controls will alter the nonlinear response of ozone to its precursors and dominate the declining ozone level. The outcomes highlight the importance of human actions, even with a climate penalty on air quality.
Xiaodong Zhang, Yu Yan, Ning Zhang, Wenpeng Wang, Huabing Suo, Xiaohu Jian, Chao Wang, Haibo Ma, Hong Gao, Zhaoli Yang, Tao Huang, and Jianmin Ma
EGUsphere, https://doi.org/10.5194/egusphere-2025-258, https://doi.org/10.5194/egusphere-2025-258, 2025
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This study performed comprehensive sensitivity model simulations to explore the surface O3 responses to historical and projected climate change in Northwestern China (NW). Our results reveal that substantial wetting trends since the 21st century have mitigated O3 growth in this region, with the influence of wetting on O3 evolution outweighing the warming effect. These findings should be taken into account in future policymaking aimed at scientifically reducing O3 pollution in NW.
Catherine Acquah, Laura Stecher, Mariano Mertens, and Patrick Jöckel
EGUsphere, https://doi.org/10.5194/egusphere-2025-294, https://doi.org/10.5194/egusphere-2025-294, 2025
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Short-lived ozone precursor species influence the formation of ozone and also the atmospheric lifetime of methane. Our study assesses the effect of two widely used emission inventories of these species on ozone and the methane lifetime. Our results indicate tropospheric ozone and methane lifetime differences of around 4 % even though both emission inventories aim at representing present-day conditions. We further attribute the differences to emissions of individual sectors, e.g. land traffic.
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
Atmos. Chem. Phys., 25, 2243–2268, https://doi.org/10.5194/acp-25-2243-2025, https://doi.org/10.5194/acp-25-2243-2025, 2025
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Five global chemical reanalysis datasets were used to assess the relative impacts of assimilating satellite ozone and its precursor measurements on tropospheric ozone analyses for 2010. The multiple reanalysis system comparison allows an evaluation of the 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 magnitudes among the systems.
Maureen Beaudor, Didier Hauglustaine, Juliette Lathière, Martin Van Damme, Lieven Clarisse, and Nicolas Vuichard
Atmos. Chem. Phys., 25, 2017–2046, https://doi.org/10.5194/acp-25-2017-2025, https://doi.org/10.5194/acp-25-2017-2025, 2025
Short summary
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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, with significant changes in radiative forcing that can greatly elevate N2O.
Pramod Kumar, Grégoire Broquet, Didier Hauglustaine, Maureen Beaudor, Lieven Clarisse, Martin Van Damme, Pierre Coheur, Anne Cozic, Bo Zheng, Beatriz Revilla Romero, Antony Delavois, and Philippe Ciais
EGUsphere, https://doi.org/10.5194/egusphere-2025-162, https://doi.org/10.5194/egusphere-2025-162, 2025
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Global maps of the NH3 emissions over 2019–2022 are derived using IASI NH3 spaceborne observations, the LMDZ-INCA chemistry-transport model at 1.27°×2.5° resolution and mass balance approach. The average global NH3 emissions over the period are ~98 Tg NH3 yr-1, which is significantly higher than three reference inventories. The analysis provides confidence in the seasonal variability and regional budgets, and provides new insights into NH3 emissions at global and regional scales.
Hui Li, Jiaxin Qiu, and Bo Zheng
Atmos. Chem. Phys., 25, 1949–1963, https://doi.org/10.5194/acp-25-1949-2025, https://doi.org/10.5194/acp-25-1949-2025, 2025
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We conduct a sensitivity analysis with 31 tests on various factors including prior emissions, model resolution, satellite constraint, and other system configurations to assess the vulnerability of emission estimates across temporal, sectoral, and regional dimensions. This reveals the robustness of emissions estimated by this air-pollution-satellite-based CO2 emission inversion system, with relative change between tests and base inversion below 4.0 % for national annual NOx and CO2 emissions.
Yingying Hong, Yuqi Zhu, Yuxuan Huang, Yiming Liu, Chuqi Xiong, and Qi Fan
EGUsphere, https://doi.org/10.5194/egusphere-2024-4132, https://doi.org/10.5194/egusphere-2024-4132, 2025
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This study investigates the impact of sea spray aerosol on ozone formation across Eastern China, highlighting its complex influence through both chemical reactions and radiative effects, which vary seasonally and geographically.
Yuqing Qiu, Xin Li, Wenxuan Chai, Yi Liu, Mengdi Song, Xudong Tian, Qiaoli Zou, Wenjun Lou, Wangyao Zhang, Juan Li, and Yuanhang Zhang
Atmos. Chem. Phys., 25, 1749–1763, https://doi.org/10.5194/acp-25-1749-2025, https://doi.org/10.5194/acp-25-1749-2025, 2025
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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.
Cited articles
Alecu, I. M., Zheng, J., Zhao, Y., and Truhlar, D. G.: Computational
Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational
Frequencies Obtained from Electronic Model Chemistries, J. Chem. Theory
Comput., 6, 2872–2887, https://doi.org/10.1021/ct100326h, 2010.
Baker, R. R. and Bishop, L. J.: The pyrolysis of tobacco ingredients, J.
Anal. Appl. Pyrolysis, 71, 223–311, https://doi.org/10.1016/S0165-2370(03)00090-1,
2004.
Bao, J. L., Zheng, J., Alecu, I. M., Lynch, B. J., Zhao, Y., and Truhlar, D.
G.: Database of Frequency Scale Factors for Electronic Model Chemistries
(Version 3 Beta 2), available at:
http://comp.chem.umn.edu/freqscale/index.html (last access: 29 May 2020), 2017.
Barnes, I., Solignac, G., Mellouki, A., and Becker, K. H.: Aspects of the
Atmospheric Chemistry of Amides, Chemphyschem, 11, 3844–3857,
https://doi.org/10.1002/cphc.201000374, 2010.
Barth, M. C., Cochran, A. K., Fiddler, M. N., Roberts, J. M., and Bililign,
S.: Numerical modeling of cloud chemistry effects on isocyanic acid (HNCO),
J. Geophys. Res.-Atmos., 118, 8688–8701, https://doi.org/10.1002/jgrd.50661,
2013.
Bartlett, M. A., Kazez, A. H., Schaefer, H. F., and Allen, W. D.: Riddles of
the structure and vibrational dynamics of HO3 resolved near the ab
initio limit, J. Chem. Phys., 151, 094304, https://doi.org/10.1063/1.5110291, 2019.
Baulch, D. L., Bowman, C. T., Cobos, C. J., Cox, R. A., Just, Th., Kerr, J.
A., Pilling, M. J., Stocker, D., Troe, J., Tsang, W., Walker, R. W., and
Warnatz, J.: Evaluated Kinetic Data for Combustion Modeling: Supplement II,
J. Phys. Chem. Ref. Data, 34, 757, https://doi.org/10.1063/1.1748524, 2005.
Becke, A. D.: A New Mixing of Hartree-Fock and Local Density-Functional
Theories, J. Chem. Phys., 98, 1372–1377, https://doi.org/10.1063/1.464304, 1993.
Behar, D.: Pulse-Radiolysis Study of Aqueous Hydrogen-Cyanide and Cyanide
Solutions, J. Phys. Chem., 78, 2660–2663, https://doi.org/10.1021/j100619a005,
1974.
Belson, D. J. and Strachan, A. N.: Preparation and Properties of Isocyanic
Acid, Chem. Soc. Rev., 11, 41–56, https://doi.org/10.1039/cs9821100041, 1982.
Blomqvist, P., Hertzberg, T., Dalene, M., and Skarping, G.: Isocyanates,
aminoisocyanates and amines from fires – a screening of common materials
found in buildings, Fire Mater., 27, 275–294, https://doi.org/10.1002/fam.836, 2003.
Borduas, N., da Silva, G., Murphy, J. G., and Abbatt, J. P. D.: Experimental
and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric
Amides with OH Radicals: Kinetics, Products, and Mechanisms, J. Phys. Chem.
A, 119, 4298–4308, https://doi.org/10.1021/jp503759f, 2015.
Borduas, N., Murphy, J. G., Wang, C., da Silva, G., and Abbatt, J. P. D.: Gas
Phase Oxidation of Nicotine by OH Radicals: Kinetics, Mechanisms, and
Formation of HNCO, Environ. Sci. Technol. Lett., 3, 327–331,
https://doi.org/10.1021/acs.estlett.6b00231, 2016a.
Borduas, N., Place, B., Wentworth, G. R., Abbatt, J. P. D., and Murphy, J. G.: Solubility and reactivity of HNCO in water: insights into HNCO's fate in the atmosphere, Atmos. Chem. Phys., 16, 703–714, https://doi.org/10.5194/acp-16-703-2016, 2016b.
Brady, J. M., Crisp, T. A., Collier, S., Kuwayama, T., Forestieri, S. D.,
Perraud, V., Zhang, Q., Kleeman, M. J., Cappa, C. D., and Bertram, T. H.:
Real-Time Emission Factor Measurements of Isocyanic Acid from Light Duty
Gasoline Vehicles, Environ. Sci. Technol., 48, 11405–11412,
https://doi.org/10.1021/es504354p, 2014.
Büchler, H., Bühler, R. E., and Cooper, R.: Pulse radiolysis of
aqueous cyanide solutions. Kinetics of the transient hydroxyl radical and
hydrogen atom adducts and subsequent rearrangements, J. Phys. Chem., 80,
1549–1553, https://doi.org/10.1021/j100555a006, 1976.
Bunkan, A. J. C., Hetzler, J., Mikoviny, T., Wisthaler, A., Nielsen, C. J.,
and Olzmann, M.: The reactions of N-methylformamide and
N,N-dimethylformamide with OH and their photo-oxidation under atmospheric
conditions: experimental and theoretical studies, Phys. Chem. Chem. Phys.,
17, 7046–7059, https://doi.org/10.1039/c4cp05805d, 2015.
Bunkan, A. J. C., Mikoviny, T., Nielsen, C. J., Wisthaler, A., and Zhu, L.:
Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of
Formamide, J. Phys. Chem. A, 120, 1222–1230,
https://doi.org/10.1021/acs.jpca.6b00032, 2016.
Calvert, J. G.: Mechanisms of atmospheric oxidation of the alkanes, Oxford
University Press, Oxford, New York, 2008.
Chandra, B. P. and Sinha, V.: Contribution of post-harvest agricultural
paddy residue fires in the NW Indo-Gangetic Plain to ambient carcinogenic
benzenoids, toxic isocyanic acid and carbon monoxide, Environ. Int., 88,
187–197, https://doi.org/10.1016/j.envint.2015.12.025, 2016.
Criegee, R.: Mechanism of Ozonolysis, Angew. Chem. Int. Ed. Engl., 14,
745–752, https://doi.org/10.1002/anie.197507451, 1975.
Crippa, M., Janssens-Maenhout, G., Dentener, F., Guizzardi, D., Sindelarova, K., Muntean, M., Van Dingenen, R., and Granier, C.: Forty years of improvements in European air quality: regional policy-industry interactions with global impacts, Atmos. Chem. Phys., 16, 3825–3841, https://doi.org/10.5194/acp-16-3825-2016, 2016.
DrozGeorget, T., Zyrianov, M., Reisler, H., and Chandler, D. W.: Correlated
distributions in the photodissociation of HNCO to NH(X-3
Sigma(-),a(1)Delta)+CO(X-1 Sigma(+)) near the barrier on S-1, Chem.
Phys. Lett., 276, 316–324, https://doi.org/10.1016/S0009-2614(97)00804-X, 1997.
Dunning, T. H.: Gaussian basis sets for use in correlated molecular
calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys.,
90, 1007–1023, https://doi.org/10.1063/1.456153, 1989.
Fenimore, C. P.: Formation of nitric oxide in premixed hydrocarbon flames,
Proc. Combust. Inst., 13, 373–380, 1971.
Finlayson-Pitts, B. J. and Pitts, J. N.: Chemistry of the Upper and Lower
Atmosphere: Theory, Experiments, and Applications, Academic Press, San
Diego, 1999.
Fischer, G., Geith, J., Klapotke, T. M., and Krumm, B.: Synthesis, properties
and dimerization study of isocyanic acid, Z. Naturforschung Sect. B-J.
Chem. Sci., 57, 19–24, 2002.
Forschungszentrum Jülich: JUWELS: Modular Tier-0/1 Supercomputer at
Jülich Supercomputing Centre, J. Large-Scale Res. Facil., 5, A135,
https://doi.org/10.17815/jlsrf-5-171, 2019.
Gardiner, W. C. (Ed.): Gas-phase combustion chemistry, Springer, New York,
2000.
Heeb, N. V., Zimmerli, Y., Czerwinski, J., Schmid, P., Zennegg, M., Haag,
R., Seiler, C., Wichser, A., Ulrich, A., Honegger, P., Zeyer, K.,
Emmenegger, L., Mosimann, T., Kasper, M., and Mayer, A.: Reactive nitrogen
compounds (RNCs) in exhaust of advanced PM-NOx abatement technologies for
future diesel applications, Atmos. Environ., 45, 3203–3209,
https://doi.org/10.1016/j.atmosenv.2011.02.013, 2011.
Hofzumahaus, A., Kraus, A., Kylling, A., and Zerefos, C. S.: Solar actinic radiation (280–420 nm) in the cloud-free troposphere between ground and 12 km altitude: Measurements and model results, J. Geophys. Res.-Atmos., 107, D18, https://doi.org/10.1029/2001jd900142, 2002.
Huber, K.-P. and Herzberg, G.: Molecular Spectra and Molecular Structure IV.
Constants of diatomic molecules, Van Nostrand Reinhold, New York, 1979.
IUPAC Subcommittee on Atmospheric Chemical Kinetic Data Evaluation:
Evaluated Kinetic Data, English, IUPAC, available at:
http://iupac.pole-ether.fr/index.html (last access: 29 May 2020), 2017.
Jankowski, M. J., Olsen, R., Nielsen, C. J., Thomassen, Y., and Molander, P.:
The applicability of proton transfer reaction-mass spectrometry (PTR-MS) for
determination of isocyanic acid (ICA) in work room atmospheres, Environ.
Sci.-Process. Impacts, 16, 2423–2431, https://doi.org/10.1039/c4em00363b, 2014.
Jathar, S. H., Heppding, C., Link, M. F., Farmer, D. K., Akherati, A., Kleeman, M. J., de Gouw, J. A., Veres, P. R., and Roberts, J. M.: Investigating diesel engines as an atmospheric source of isocyanic acid in urban areas, Atmos. Chem. Phys., 17, 8959–8970, https://doi.org/10.5194/acp-17-8959-2017, 2017.
Jöckel, P., Sander, R., Kerkweg, A., Tost, H., and Lelieveld, J.: Technical Note: The Modular Earth Submodel System (MESSy) – a new approach towards Earth System Modeling, Atmos. Chem. Phys., 5, 433–444, https://doi.org/10.5194/acp-5-433-2005, 2005.
Jöckel, P., Kerkweg, A., Pozzer, A., Sander, R., Tost, H., Riede, H., Baumgaertner, A., Gromov, S., and Kern, B.: Development cycle 2 of the Modular Earth Submodel System (MESSy2), Geosci. Model Dev., 3, 717–752, https://doi.org/10.5194/gmd-3-717-2010, 2010.
Johnston, H. S. and Heicklen, J.: Tunneling corrections for unsymmetrical
Eckart potential energy barriers, J. Phys. Chem., 66, 532–533,
https://doi.org/10.1021/j100809a040, 1962.
Kaiser, J. W., Heil, A., Andreae, M. O., Benedetti, A., Chubarova, N., Jones, L., Morcrette, J.-J., Razinger, M., Schultz, M. G., Suttie, M., and van der Werf, G. R.: Biomass burning emissions estimated with a global fire assimilation system based on observed fire radiative power, Biogeosciences, 9, 527–554, https://doi.org/10.5194/bg-9-527-2012, 2012.
Keller-Rudek, H., Moortgat, G. K., Sander, R., and Sörensen, R.: The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest, Earth Syst. Sci. Data, 5, 365–373, https://doi.org/10.5194/essd-5-365-2013, 2013.
Kerkweg, A., Buchholz, J., Ganzeveld, L., Pozzer, A., Tost, H., and Jöckel, P.: Technical Note: An implementation of the dry removal processes DRY DEPosition and SEDImentation in the Modular Earth Submodel System (MESSy), Atmos. Chem. Phys., 6, 4617–632, https://doi.org/10.5194/acp-6-4617-2006, 2006a.
Kerkweg, A., Sander, R., Tost, H., and Jöckel, P.: Technical note: Implementation of prescribed (OFFLEM), calculated (ONLEM), and pseudo-emissions (TNUDGE) of chemical species in the Modular Earth Submodel System (MESSy), Atmos. Chem. Phys., 6, 3603–3609, https://doi.org/10.5194/acp-6-3603-2006, 2006b.
Koss, A. R., Sekimoto, K., Gilman, J. B., Selimovic, V., Coggon, M. M., Zarzana, K. J., Yuan, B., Lerner, B. M., Brown, S. S., Jimenez, J. L., Krechmer, J., Roberts, J. M., Warneke, C., Yokelson, R. J., and de Gouw, J.: Non-methane organic gas emissions from biomass burning: identification, quantification, and emission factors from PTR-ToF during the FIREX 2016 laboratory experiment, Atmos. Chem. Phys., 18, 3299–3319, https://doi.org/10.5194/acp-18-3299-2018, 2018.
Kumar, V., Chandra, B. P., and Sinha, V.: Large unexplained suite of
chemically reactive compounds present in ambient air due to biomass fires,
Sci. Rep.-UK, 8, 626, https://doi.org/10.1038/s41598-017-19139-3, 2018.
Lee, C., Yang, W., and Parr, R. G.: Development of the Colle-Salvetti
correlation-energy formula into a functional of the electron density, Phys.
Rev. B, 37, 785–789, https://doi.org/10.1103/PhysRevB.37.785, 1988.
Le Picard, S. D., Tizniti, M., Canosa, A., Sims, I. R., and Smith, I. W. M.:
The Thermodynamics of the Elusive HO3 Radical, Science, 328,
1258–1262, https://doi.org/10.1126/science.1184459, 2010.
Leslie, M. D., Ridoli, M., Murphy, J. G., and Borduas-Dedekind, N.: Isocyanic
acid (HNCO) and its fate in the atmosphere: a review, Environ. Sci.-Process.
Impacts, 21, 793–808, https://doi.org/10.1039/c9em00003h, 2019.
Liebig, J. and Wöhler, F.: Untersuchungen über die Cyansäure,
Ann. Phys., 96, 369–400, https://doi.org/10.1002/andp.18300961102, 1830.
Liggio, J., Stroud, C. A., Wentzell, J. J. B., Zhang, J. H., Sommers, J.,
Darlington, A., Liu, P. S. K., Moussa, S. G., Leithead, A., Hayden, K.,
Mittermeier, R. L., Staebler, R., Wolde, M., and Li, S. M.: Quantifying the
Primary Emissions and Photochemical Formation of Isocyanic Acid Downwind of
Oil Sands Operations, Environ. Sci. Technol., 51, 14462–14471,
https://doi.org/10.1021/acs.est.7b04346, 2017.
Luo, Y.-R.: Comprehensive Handbook of Chemical Bond Energies, 1st edn., CRC
Press, Boca Raton, 2007.
Manion, J. A., Huie, R. E., Levin, R. D., Burgess Jr., D. R., Orkin, V. L.,
Tsang, W., McGivern, W. S., Hudgens, J. W., Knyazev, V. D., Atkinson, D. B.,
Chai, E., Tereza, A. M., Lin, C.-Y., Allison, T. C., Mallard, W. G.,
Westley, F., Herron, J. T., Hampson, R. F., and Frizzell, D. H.: NIST
Chemical Kinetics Database – Standard Reference Database 17, Version 7.0
(Web Version), Release 1.6.8, Data Version 2017.07, available at:
http://kinetics.nist.gov/kinetics/, last access: 29 May 2020.
Marcelino, N., Agundez, M., Cernicharo, J., Roueff, E., and Tafalla, M.:
Discovery of the elusive radical NCO and confirmation of H2NCO+ in
space, Astron. Astrophys., 612, L10, https://doi.org/10.1051/0004-6361/201833074, 2018.
Martin, J. M. L.: Ab initio total atomization energies of small molecules
– towards the basis set limit, Chem. Phys. Lett., 259, 669–678,
https://doi.org/10.1016/0009-2614(96)00898-6, 1996.
Mertens, J. D., Chang, A. Y., Hanson, R. K., and Bowman, C. T.: A Shock-Tube
Study of Reactions of Atomic Oxygen with Isocyanic Acid, Int. J. Chem.
Kinet., 24, 279–295, https://doi.org/10.1002/kin.550240306, 1992.
Nielsen, C. J., Herrmann, H., and Weller, C.: Atmospheric chemistry and
environmental impact of the use of amines in carbon capture and storage
(CCS), Chem. Soc. Rev., 41, 6684–6704, https://doi.org/10.1039/c2cs35059a, 2012.
Okabe, H.: Photodissociation of HNCO in Vacuum Ultraviolet – Production of
NCO A2Σ and NH(A3π, πc1), J. Chem. Phys.,
53, 3507–3515, https://doi.org/10.1063/1.1674525, 1970.
Papajak, E. and Truhlar, D. G.: What are the most efficient basis set
strategies for correlated wave function calculations of reaction energies
and barrier heights?, J. Chem. Phys., 137, 064110, https://doi.org/10.1063/1.4738980,
2012.
Parandaman, A., Tangtartharakul, C. B., Kumar, M., Francisco, J. S., and
Sinha, A.: A Computational Study Investigating the Energetics and Kinetics
of the HNCO + (CH3)2NH Reaction Catalyzed by a Single Water
Molecule, J. Phys. Chem. A, 121, 8465–8473,
https://doi.org/10.1021/acs.jpca.7b08657, 2017.
Pumphrey, H. C., Glatthor, N., Bernath, P. F., Boone, C. D., Hannigan, J. W., Ortega, I., Livesey, N. J., and Read, W. G.: MLS measurements of stratospheric hydrogen cyanide during the 2015–2016 El Niño event, Atmos. Chem. Phys., 18, 691–703, https://doi.org/10.5194/acp-18-691-2018, 2018.
Purvis, G. D. and Bartlett, R. J.: A full coupled-cluster singles and
doubles model: The inclusion of disconnected triples, J. Chem. Phys., 76,
1910, https://doi.org/10.1063/1.443164, 1982.
Roberts, J. M. and Liu, Y.: Solubility and solution-phase chemistry of isocyanic acid, methyl isocyanate, and cyanogen halides, Atmos. Chem. Phys., 19, 4419–4437, https://doi.org/10.5194/acp-19-4419-2019, 2019.
Roberts, J. M., Veres, P., Warneke, C., Neuman, J. A., Washenfelder, R. A., Brown, S. S., Baasandorj, M., Burkholder, J. B., Burling, I. R., Johnson, T. J., Yokelson, R. J., and de Gouw, J.: Measurement of HONO, HNCO, and other inorganic acids by negative-ion proton-transfer chemical-ionization mass spectrometry (NI-PT-CIMS): application to biomass burning emissions, Atmos. Meas. Tech., 3, 981–990, https://doi.org/10.5194/amt-3-981-2010, 2010.
Roberts, J. M., Veres, P. R., Cochran, A. K., Warneke, C., Burling, I. R.,
Yokelson, R. J., Lerner, B., Gilman, J. B., Kuster, W. C., Fall, R., and de
Gouw, J.: Isocyanic acid in the atmosphere and its possible link to
smoke-related health effects, P. Natl. Acad. Sci. USA, 108,
8966–8971, https://doi.org/10.1073/pnas.1103352108, 2011.
Roberts, J. M., Veres, P. R., VandenBoer, T. C., Warneke, C., Graus, M.,
Williams, E. J., Lefer, B., Brock, C. A., Bahreini, R., Ozturk, F.,
Middlebrook, A. M., Wagner, N. L., Dube, W. P., and de Gouw, J. A.: New
insights into atmospheric sources and sinks of isocyanic acid, HNCO, from
recent urban and regional observations, J. Geophys. Res.-Atmos.,
119, 1060–1072, https://doi.org/10.1002/2013JD019931, 2014.
Roeckner, E., Brokopf, R., Esch, M., Giorgetta, M., Hagemann, S., Kornblueh,
L., Manzini, E., Schlese, U., and Schulzweida, U.: Sensitivity of simulated
climate to horizontal and vertical resolution in the ECHAM5 atmosphere
model, J. Climate, 19, 3771–3791, https://doi.org/10.1175/JCLI3824.1, 2006.
Ruscic, B.: Uncertainty quantification in thermochemistry, benchmarking
electronic structure computations, and Active Thermochemical Tables, Int. J.
Quantum Chem., 114, 1097–1101, https://doi.org/10.1002/qua.24605, 2014.
Ruscic, B. and Bross, D. H.: Active Thermochemical Tables (ATcT) values
based on ver. 1.122g of the Thermochemical Network (2019), available at:
http://atct.anl.gov/ (last access: 29 May 2020), Argonne Natl. Lab. Act. Thermochem, 2019.
Ruscic, B., Wagner, A. F., Harding, L. B., Asher, R. L., Feller, D., Dixon,
D. A., Peterson, K. A., Song, Y., Qian, X. M., Ng, C. Y., Liu, J. B., and
Chen, W. W.: On the enthalpy of formation of hydroxyl radical and gas-phase
bond dissociation energies of water and hydroxyl, J. Phys. Chem. A, 106,
2727–2747, https://doi.org/10.1021/jp013909s, 2002.
Sander, R., Baumgaertner, A., Gromov, S., Harder, H., Jöckel, P., Kerkweg, A., Kubistin, D., Regelin, E., Riede, H., Sandu, A., Taraborrelli, D., Tost, H., and Xie, Z.-Q.: The atmospheric chemistry box model CAABA/MECCA-3.0, Geosci. Model Dev., 4, 373–380, https://doi.org/10.5194/gmd-4-373-2011, 2011.
Schacke, H., Schmatjko, K. J., and Wolfrum, J.: Reaktionen von CN-Radikalen
im H-C-N-O-System, Arch. Proces. Spalania, 5, 363, 1974.
Sengupta, D. and Nguyen, M. T.: Mechanism of NH2+CO2 formation
in OH + HNCO reaction: Rate constant evaluation via ab initio calculations
and statistical theory, J. Chem. Phys., 106, 9703–9707,
https://doi.org/10.1063/1.474090, 1997.
Sharpe, S. W., Johnson, T. J., Sams, R. L., Chu, P. M., Rhoderick, G. C., and
Johnson, P. A.: Gas-phase databases for quantitative infrared spectroscopy,
Appl. Spectrosc., 58, 1452–1461, https://doi.org/10.1366/0003702042641281, 2004.
Spiglanin, T. A. and Chandler, D. W.: Rotational State Distributions of
NH(a1Δ) from HNCO Photodissociation, J. Chem. Phys., 87,
1577–1581, https://doi.org/10.1063/1.453216, 1987.
Spiglanin, T. A., Perry, R. A., and Chandler, D. W.: Internal State
Distributions of CO from HNCO Photodissociation, J. Chem. Phys., 87,
1568–1576, https://doi.org/10.1063/1.453215, 1987.
Stanton, J. F.: On the vibronic level structure in the NO3 radical. I. The
ground electronic state, J. Chem. Phys., 126, 134309,
https://doi.org/10.1063/1.2715547, 2007.
Stanton, J. F.: On the vibronic level structure in the NO3 radical: II.
Adiabatic calculation of the infrared spectrum, Mol. Phys., 107,
1059–1075, https://doi.org/10.1080/00268970902740530, 2009.
Stanton, J. F. and Okumura, M.: On the vibronic level structure in the NO3
radical?: Part III. Observation of intensity borrowing via ground state
mixing, Phys. Chem. Chem. Phys., 11, 4742, https://doi.org/10.1039/b902252j, 2009.
Stone, D., Whalley, L. K., and Heard, D. E.: Tropospheric OH and HO2
radicals: field measurements and model comparisons, Chem. Soc. Rev., 41,
6348–6404, https://doi.org/10.1039/c2cs35140d, 2012.
Suarez-Bertoa, R. and Astorga, C.: Isocyanic acid and ammonia in vehicle
emissions, Transp. Res. Part-Transp. Environ., 49, 259–270,
https://doi.org/10.1016/j.trd.2016.08.039, 2016.
SUVA: Grenzwerte am Arbeitsplatz 2016, available at:
https://www.suva.ch/1903.d (last access: 29 May 2020), 2016.
SWEA: Occupational exposure limit values. Provision (AFS) 2011:18, Swedish Work Environment Authority, Stockholm, Sweden, ISBN 978-91-7930-559-8, 2011.
Taylor, W. D., Allston, T. D., Moscato, M. J., Fazekas, G. B., Kozlowski, R.,
and Takacs, G. A.: Atmospheric Photo-Dissociation Lifetimes for
Nitromethane, Methyl Nitrite, and Methyl Nitrate, Int. J. Chem. Kinet.,
12, 231–240, https://doi.org/10.1002/kin.550120404, 1980.
Tost, H., Jöckel, P., Kerkweg, A., Sander, R., and Lelieveld, J.: Technical note: A new comprehensive SCAVenging submodel for global atmospheric chemistry modelling, Atmos. Chem. Phys., 6, 565–574, https://doi.org/10.5194/acp-6-565-2006, 2006.
Truhlar, D. G., Garrett, B. C., and Klippenstein, S. J.: Current Status of
Transition-State Theory, J. Phys. Chem., 100, 12771–12800,
https://doi.org/10.1021/jp953748q, 1996.
Tsang, W.: Chemical Kinetic Data Base for Propellant Combustion. II.
Reactions Involving CN, NCO, and HNCO, J. Phys. Chem. Ref. Data, 21, 753,
https://doi.org/10.1063/1.555914, 1992.
Tully, F. P., Perry, R. A., Thorne, L. R., and Allendorf, M. D.: Free-radical
oxidation of isocyanic acid, Symp. Int. Combust., 22, 1101–1106,
https://doi.org/10.1016/S0082-0784(89)80120-1, 1989.
Uno, K., Hikida, T., Hiraya, A., and Shobatake, K.: Formation of
NH(C1Π), NH(A3Π) and NCO(A2Σ) in the VUV
Photolysis of HNCO, Chem. Phys. Lett., 166, 475–479,
https://doi.org/10.1016/0009-2614(90)87136-F, 1990.
Varandas, A. J. C.: Odd-Hydrogen: An Account on Electronic Structure,
Kinetics, and Role of Water in Mediating Reactions with Atmospheric Ozone.
Just a Catalyst or Far Beyond?, Int. J. Quantum Chem., 114, 1327–1349,
https://doi.org/10.1002/qua.24580, 2014.
Vatsa, R. K. and Volpp, H. R.: Absorption cross-sections for some
atmospherically important molecules at the H atom Lyman-alpha wavelength
(121.567 nm), Chem. Phys. Lett., 340, 289–295,
https://doi.org/10.1016/S0009-2614(01)00373-6, 2001.
Vereecken, L. and Francisco, J. S.: Theoretical studies of atmospheric
reaction mechanisms in the troposphere, Chem. Soc. Rev., 41, 6259–6293,
https://doi.org/10.1039/c2cs35070j, 2012.
Vereecken, L., Glowacki, D. R., and Pilling, M. J.: Theoretical Chemical
Kinetics in Tropospheric Chemistry: Methodologies and Applications, Chem.
Rev., 115, 4063–4114, https://doi.org/10.1021/cr500488p, 2015.
Wang, Z., Nicholls, S. J., Rodriguez, E. R., Kummu, O., Horkko, S., Barnard,
J., Reynolds, W. F., Topol, E. J., DiDonato, J. A., and Hazen, S. L.: Protein
carbamylation links inflammation, smoking, uremia and atherogenesis, Nat.
Med., 13, 1176–1184, https://doi.org/10.1038/nm1637, 2007.
Wentzell, J. J. B., Liggio, J., Li, S.-M., Vlasenko, A., Staebler, R., Lu,
G., Poitras, M.-J., Chan, T., and Brook, J. R.: Measurements of Gas phase
Acids in Diesel Exhaust: A Relevant Source of HNCO?, Environ. Sci. Technol.,
47, 7663–7671, https://doi.org/10.1021/es401127j, 2013.
Wooldridge, M. S., Hanson, R. K., and Bowman, C. T.: A shock tube study of
Wren, S. N., Liggio, J., Han, Y., Hayden, K., Lu, G., Mihele, C. M., Mittermeier, R. L., Stroud, C., Wentzell, J. J. B., and Brook, J. R.: Elucidating real-world vehicle emission factors from mobile measurements over a large metropolitan region: a focus on isocyanic acid, hydrogen cyanide, and black carbon, Atmos. Chem. Phys., 18, 16979–17001, https://doi.org/10.5194/acp-18-16979-2018, 2018.
Young, P. J., Emmons, L. K., Roberts, J. M., Lamarque, J.-F., Wiedinmyer,
C., Veres, P., and VandenBoer, T. C.: Isocyanic acid in a global chemistry
transport model: Tropospheric distribution, budget, and identification of
regions with potential health impacts, J. Geophys. Res.-Atmos., 117,
D10308, https://doi.org/10.1029/2011JD017393, 2012.
Zabardasti, A. and Solimannejad, M.: Theoretical study and AIM analysis of
hydrogen bonded clusters of water and isocyanic acid, J. Mol.
Struct.-Theochem, 819, 52–59, https://doi.org/10.1016/j.theochem.2007.05.032,
2007.
Zabardasti, A., Amani, S., Solimannejad, M., and Salehnassaj, M.: Theoretical
study and atoms in molecule analysis of hydrogen bonded clusters of ammonia
and isocyanic acid, Struct. Chem., 20, 1087–1092,
https://doi.org/10.1007/s11224-009-9513-1, 2009.
Zabardasti, A., Kakanejadifard, A., Kikhaei, M., and Solimannejad, M.:
Theoretical studies and topological analysis of the electron density of
clusters of O3 with HNCO and HCNO, J. Mol. Struct.-Theochem., 961,
1–5, https://doi.org/10.1016/j.theochem.2010.08.015, 2010.
Zhao, Y. and Truhlar, D. G.: The M06 suite of density functionals for main
group thermochemistry, thermochemical kinetics, noncovalent interactions,
excited states, and transition elements: two new functionals and systematic
testing of four M06-class functionals and 12 other functionals, Theor. Chem.
Acc., 120, 215–241, https://doi.org/10.1007/s00214-007-0310-x, 2008.
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.
Isocyanic acid, HNCO, is a toxic chemical compound emitted to the atmosphere by biomass burning...
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