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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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
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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
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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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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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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
Short summary
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
Short summary
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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)
Estimating the variability in NOx emissions from Wuhan with TROPOMI NO2 data during 2018 to 2023
Enhanced understanding of atmospheric blocking modulation on ozone dynamics within a high-resolution Earth system model
Natural emissions of VOC and NOx over Africa constrained by TROPOMI HCHO and NO2 data using the MAGRITTEv1.1 model
Anthropogenic emission controls reduce summertime ozone–temperature sensitivity in the United States
Investigating the response of China's surface ozone concentration to the future changes of multiple factors
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
Air-pollution-satellite-based CO2 emission inversion: system evaluation, sensitivity analysis, and future research direction
Insights into ozone pollution control in urban areas by decoupling meteorological factors based on machine learning
Quantification of regional net CO2 flux errors in the Orbiting Carbon Observatory-2 (OCO-2) v10 model intercomparison project (MIP) ensemble using airborne measurements
Reactive nitrogen in and around the northeastern and mid-Atlantic US: sources, sinks, and connections with ozone
Preindustrial-to-present-day changes in atmospheric carbon monoxide: agreement and gaps between ice archives and global model reconstructions
Investigating processes influencing simulation of local Arctic wintertime anthropogenic pollution in Fairbanks, Alaska, during ALPACA-2022
Urban ozone formation and sensitivities to volatile chemical products, cooking emissions, and NOx upwind of and within two Los Angeles Basin cities
Causes of growing middle-to-upper tropospheric ozone over the northwest Pacific region
Impact of introducing electric vehicles on ground-level O3 and PM2.5 in the Greater Tokyo Area: yearly trends and the importance of changes in the urban heat island effect
A CO2–Δ14CO2 inversion setup for estimating European fossil CO2 emissions
Maximum ozone concentrations in the southwestern US and Texas: implications of the growing predominance of the background contribution
Derivation of atmospheric reaction mechanisms for volatile organic compounds by the SAPRC mechanism generation system (MechGen)
Seasonal, regional, and vertical characteristics of high-carbon-monoxide plumes along with their associated ozone anomalies, as seen by IAGOS between 2002 and 2019
The potential of drone observations to improve air quality predictions by 4D-Var
Process analysis of elevated concentrations of organic acids at Whiteface Mountain, New York
Sensitivity of climate-chemistry model simulated atmospheric composition to lightning-produced NOx parameterizations based on lightning frequency
Ozone source attribution in polluted European areas during summer 2017 as simulated with MECO(n)
Surface ozone trend variability across the United States and the impact of heatwaves (1990–2023)
Opinion: Challenges and needs of tropospheric chemical mechanism development
Decrease of the European NOx anthropogenic emissions between 2005 and 2019 as seen from the OMI and TROPOMI NO2 satellite observations
Tracking daily NOx emissions from an urban agglomeration based on TROPOMI NO2 and a local ensemble transform Kalman filter
The atmospheric oxidizing capacity in China – Part 2: Sensitivity to emissions of primary pollutants
Role of chemical production and depositional losses on formaldehyde in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM)
Review of source analyses of ambient volatile organic compounds considering reactive losses: methods of reducing loss effects, impacts of losses, and sources
Interpreting summertime hourly variation of NO2 columns with implications for geostationary satellite applications
An investigation into atmospheric nitrous acid (HONO) processes in South Korea
Performance evaluation of UKESM1 for surface ozone across the pan-tropics
Constraining light dependency in modeled emissions through comparison to observed biogenic volatile organic compound (BVOC) concentrations in a southeastern US forest
A global re-analysis of regionally resolved emissions and atmospheric mole fractions of SF6 for the period 2005–2021
Monoterpene oxidation pathways initiated by acyl peroxy radical addition
Tropospheric ozone precursors: global and regional distributions, trends, and variability
Sensitivity of climate effects of hydrogen to leakage size, location, and chemical background
The contribution of transport emissions to ozone mixing ratios and methane lifetime in 2015 and 2050 in the Shared Socioeconomic Pathways (SSPs)
Local and transboundary contributions to nitrogen loadings across East Asia using CMAQ-ISAM and GEMS-informed emissions inventory during the winter-spring transition
Ether and ester formation from peroxy radical recombination: a qualitative reaction channel analysis
ACEIC: a comprehensive anthropogenic chlorine emission inventory for China
Impact of methane and other precursor emission reductions on surface ozone in Europe: scenario analysis using the European Monitoring and Evaluation Programme (EMEP) Meteorological Synthesizing Centre – West (MSC-W) model
High-resolution mapping of on-road vehicle emissions with real-time traffic datasets based on big data
Chemistry-climate feedback of atmospheric methane in a methane emission flux driven chemistry-climate model
Verifying national inventory-based combustion emissions of CO2 across the UK and mainland Europe using satellite observations of atmospheric CO and CO2
Revisiting the high tropospheric ozone over Southern Africa: overestimated biomass burning and underestimated anthropogenic emissions
Source contribution to ozone pollution during June 2021 in Arizona: Insights from WRF-Chem tagged O3 and CO
An improved estimate of inorganic iodine emissions from the ocean using a coupled surface microlayer box model
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.
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.
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.
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.
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.
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
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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.
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.
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.
Jeongmin Yun, Junjie Liu, Brendan Byrne, Brad Weir, Lesley E. Ott, Kathryn McKain, Bianca C. Baier, Luciana V. Gatti, and Sebastien C. Biraud
Atmos. Chem. Phys., 25, 1725–1748, https://doi.org/10.5194/acp-25-1725-2025, https://doi.org/10.5194/acp-25-1725-2025, 2025
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This study quantifies errors in regional net surface–atmosphere CO2 flux estimates from an inverse model ensemble using airborne CO2 measurements. Our results show that flux error estimates based on observations significantly exceed those computed from the ensemble spread of flux estimates in regions with high fossil fuel emissions. This finding suggests the presence of systematic biases in the inversion estimates, associated with errors in the fossil fuel emissions common to all models.
Min Huang, Gregory R. Carmichael, Kevin W. Bowman, Isabelle De Smedt, Andreas Colliander, Michael H. Cosh, Sujay V. Kumar, Alex B. Guenther, Scott J. Janz, Ryan M. Stauffer, Anne M. Thompson, Niko M. Fedkin, Robert J. Swap, John D. Bolten, and Alicia T. Joseph
Atmos. Chem. Phys., 25, 1449–1476, https://doi.org/10.5194/acp-25-1449-2025, https://doi.org/10.5194/acp-25-1449-2025, 2025
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We use model simulations along with multiplatform, multidisciplinary observations and a range of analysis methods to estimate and understand the distributions, temporal changes, and impacts of reactive nitrogen and ozone over the most populous US region that has undergone significant environmental changes. Deposition, biogenic emissions, and extra-regional sources have been playing increasingly important roles in controlling pollutant budgets in this area as local anthropogenic emissions drop.
Xavier Faïn, Sophie Szopa, Vaishali Naïk, Patricia Martinerie, David M. Etheridge, Rachael H. Rhodes, Cathy M. Trudinger, Vasilii V. Petrenko, Kévin Fourteau, and Philip Place
Atmos. Chem. Phys., 25, 1105–1119, https://doi.org/10.5194/acp-25-1105-2025, https://doi.org/10.5194/acp-25-1105-2025, 2025
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Carbon monoxide (CO) plays a crucial role in the atmosphere's oxidizing capacity. In this study, we analyse how historical (1850–2014) [CO] outputs from state-of-the-art global chemistry–climate models over Greenland and Antarctica are able to capture both absolute values and trends recorded in multi-site ice archives. A disparity in [CO] growth rates emerges in the Northern Hemisphere between models and observations from 1920–1975 CE, possibly linked to uncertainties in CO emission factors.
Natalie Brett, Kathy S. Law, Steve R. Arnold, Javier G. Fochesatto, Jean-Christophe Raut, Tatsuo Onishi, Robert Gilliam, Kathleen Fahey, Deanna Huff, George Pouliot, Brice Barret, Elsa Dieudonné, Roman Pohorsky, Julia Schmale, Andrea Baccarini, Slimane Bekki, Gianluca Pappaccogli, Federico Scoto, Stefano Decesari, Antonio Donateo, Meeta Cesler-Maloney, William Simpson, Patrice Medina, Barbara D'Anna, Brice Temime-Roussel, Joel Savarino, Sarah Albertin, Jingqiu Mao, Becky Alexander, Allison Moon, Peter F. DeCarlo, Vanessa Selimovic, Robert Yokelson, and Ellis S. Robinson
Atmos. Chem. Phys., 25, 1063–1104, https://doi.org/10.5194/acp-25-1063-2025, https://doi.org/10.5194/acp-25-1063-2025, 2025
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Processes influencing dispersion of local anthropogenic pollution in Arctic wintertime are investigated with Lagrangian dispersion modelling. Simulated power plant plume rise that considers temperature inversion layers improves results compared to observations (interior Alaska). Modelled surface concentrations are improved by representation of vertical mixing and emission estimates. Large increases in diesel vehicle emissions at temperatures reaching −35°C are required to reproduce observed NOx.
Chelsea E. Stockwell, Matthew M. Coggon, Rebecca H. Schwantes, Colin Harkins, Bert Verreyken, Congmeng Lyu, Qindan Zhu, Lu Xu, Jessica B. Gilman, Aaron Lamplugh, Jeff Peischl, Michael A. Robinson, Patrick R. Veres, Meng Li, Andrew W. Rollins, Kristen Zuraski, Sunil Baidar, Shang Liu, Toshihiro Kuwayama, Steven S. Brown, Brian C. McDonald, and Carsten Warneke
Atmos. Chem. Phys., 25, 1121–1143, https://doi.org/10.5194/acp-25-1121-2025, https://doi.org/10.5194/acp-25-1121-2025, 2025
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In urban areas, emissions from everyday products like paints, cleaners, and personal care products, along with non-traditional sources such as cooking, are increasingly important and impact air quality. This study uses a box model to evaluate how these emissions impact ozone in the Los Angeles Basin and quantifies the impact of gaseous cooking emissions. Accurate representation of these and other anthropogenic sources in inventories is crucial for informing effective air quality policies.
Xiaodan Ma, Jianping Huang, Michaela I. Hegglin, Patrick Jöckel, and Tianliang Zhao
Atmos. Chem. Phys., 25, 943–958, https://doi.org/10.5194/acp-25-943-2025, https://doi.org/10.5194/acp-25-943-2025, 2025
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Our research explored changes in ozone levels in the northwest Pacific region over 30 years, revealing a significant increase in the middle-to-upper troposphere, especially during spring and summer. This rise is influenced by both stratospheric and tropospheric sources, which affect climate and air quality in East Asia. This work underscores the need for continued study to understand underlying mechanisms.
Hiroo Hata, Norifumi Mizushima, and Tomohiko Ihara
Atmos. Chem. Phys., 25, 1037–1061, https://doi.org/10.5194/acp-25-1037-2025, https://doi.org/10.5194/acp-25-1037-2025, 2025
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The introduction of battery electric vehicles (BEVs) is expected to reduce the primary air pollutants from vehicular exhaust and evaporative emissions while reducing the anthropogenic heat produced by vehicles, ultimately mitigating the urban heat island (UHI) effect. This study revealed the impact of introducing BEVs on the decrease in the UHI effect and the impact of BEVs on the formation of tropospheric ozone and fine particulate matter in the Greater Tokyo Area of Japan.
Carlos Gómez-Ortiz, Guillaume Monteil, Sourish Basu, and Marko Scholze
Atmos. Chem. Phys., 25, 397–424, https://doi.org/10.5194/acp-25-397-2025, https://doi.org/10.5194/acp-25-397-2025, 2025
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In this paper, we test new implementations of our inverse modeling tool to estimate the weekly and regional CO2 emissions from fossil fuels in Europe. We use synthetic atmospheric observations of CO2 and radiocarbon (14CO2) to trace emissions to their sources, while separating the natural and fossil CO2. Our tool accurately estimates fossil CO2 emissions in densely monitored regions like western/central Europe. This approach aids in developing strategies for reducing CO2 emissions.
David D. Parrish, Ian C. Faloona, and Richard G. Derwent
Atmos. Chem. Phys., 25, 263–289, https://doi.org/10.5194/acp-25-263-2025, https://doi.org/10.5194/acp-25-263-2025, 2025
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Observation-based estimates of contributions to maximum ozone (O3) concentrations show that background O3 can exceed the air quality standard of 70 ppb in the southwestern US, precluding standard attainment. Over the past 4 decades, US anthropogenic O3 has decreased by a factor of ~ 6.3, while wildfire contributions have increased, so that the background now dominates maximum concentrations, even in Los Angeles, and the occurrence of maximum O3 has shifted from the eastern to the western US.
William P. L. Carter, Jia Jiang, John J. Orlando, and Kelley C. Barsanti
Atmos. Chem. Phys., 25, 199–242, https://doi.org/10.5194/acp-25-199-2025, https://doi.org/10.5194/acp-25-199-2025, 2025
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This paper describes the scientific basis for gas-phase atmospheric chemical mechanisms derived using the SAPRC mechanism generation system, MechGen. It can derive mechanisms for most organic compounds with C, H, O, or N atoms, including initial reactions of organics with OH, O3, NO3, and O3P or by photolysis, as well as the reactions of the various types of intermediates that are formed. The paper includes a description of areas of uncertainty where additional research and updates are needed.
Thibaut Lebourgeois, Bastien Sauvage, Pawel Wolff, Béatrice Josse, Virginie Marécal, Yasmine Bennouna, Romain Blot, Damien Boulanger, Hannah Clark, Jean-Marc Cousin, Philippe Nedelec, and Valérie Thouret
Atmos. Chem. Phys., 24, 13975–14004, https://doi.org/10.5194/acp-24-13975-2024, https://doi.org/10.5194/acp-24-13975-2024, 2024
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Our study examines intense-carbon-monoxide (CO) pollution events measured by commercial aircraft from the In-service Aircraft for a Global Observing System (IAGOS) research infrastructure. We combine these measurements with the SOFT-IO model to trace the origin of the observed CO. A comprehensive analysis of the geographical origin, source type, seasonal variation, and ozone levels of these pollution events is provided.
Hassnae Erraji, Philipp Franke, Astrid Lampert, Tobias Schuldt, Ralf Tillmann, Andreas Wahner, and Anne Caroline Lange
Atmos. Chem. Phys., 24, 13913–13934, https://doi.org/10.5194/acp-24-13913-2024, https://doi.org/10.5194/acp-24-13913-2024, 2024
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Four-dimensional variational data assimilation allows for the simultaneous optimisation of initial values and emission rates by using trace-gas profiles from drone observations in a regional air quality model. Assimilated profiles positively impact the representation of air pollutants in the model by improving their vertical distribution and ground-level concentrations. This case study highlights the potential of drone data to enhance air quality analyses including local emission evaluation.
Christopher Lawrence, Mary Barth, John Orlando, Paul Casson, Richard Brandt, Daniel Kelting, Elizabeth Yerger, and Sara Lance
Atmos. Chem. Phys., 24, 13693–13713, https://doi.org/10.5194/acp-24-13693-2024, https://doi.org/10.5194/acp-24-13693-2024, 2024
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This work uses chemical transport and box modeling to study the gas- and aqueous-phase production of organic acid concentrations measured in cloud water at the summit of Whiteface Mountain on 1 July 2018. Isoprene was the major source of formic, acetic, and oxalic acid. Gas-phase chemistry greatly underestimated formic and acetic acid, indicating missing sources, while cloud chemistry was a key source of oxalic acid. More studies of organic acids are required to better constrain their sources.
Francisco J. Pérez-Invernón, Francisco J. Gordillo-Vázquez, Heidi Huntrieser, Patrick Jöckel, and Eric J. Bucsela
EGUsphere, https://doi.org/10.5194/egusphere-2024-3348, https://doi.org/10.5194/egusphere-2024-3348, 2024
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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.
Markus Kilian, Volker Grewe, Patrick Jöckel, Astrid Kerkweg, Mariano Mertens, Andreas Zahn, and Helmut Ziereis
Atmos. Chem. Phys., 24, 13503–13523, https://doi.org/10.5194/acp-24-13503-2024, https://doi.org/10.5194/acp-24-13503-2024, 2024
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Anthropogenic emissions are a major source of precursors of tropospheric ozone. As ozone formation is highly non-linear, we apply a global–regional chemistry–climate model with a source attribution method (tagging) to quantify the contribution of anthropogenic emissions to ozone. Our analysis shows that the contribution of European anthropogenic emissions largely increases during large ozone periods, indicating that emissions from these sectors drive ozone values.
Kai-Lan Chang, Brian C. McDonald, and Owen R. Cooper
EGUsphere, https://doi.org/10.5194/egusphere-2024-3674, https://doi.org/10.5194/egusphere-2024-3674, 2024
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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 1990–2023, previously attributed to ozone precursor emission controls. Nevertheless, we also show that the increasing heatwave frequencies are likely to contribute to additional ozone exceedances, slowing the progress of decreasing the frequency of ozone exceedances.
Barbara Ervens, Andrew Rickard, Bernard Aumont, William P. L. Carter, Max McGillen, Abdelwahid Mellouki, John Orlando, Bénédicte Picquet-Varrault, Paul Seakins, William R. Stockwell, Luc Vereecken, and Timothy J. Wallington
Atmos. Chem. Phys., 24, 13317–13339, https://doi.org/10.5194/acp-24-13317-2024, https://doi.org/10.5194/acp-24-13317-2024, 2024
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Chemical mechanisms describe the chemical processes in atmospheric models that are used to describe the changes in the atmospheric composition. Therefore, accurate chemical mechanisms are necessary to predict the evolution of air pollution and climate change. The article describes all steps that are needed to build chemical mechanisms and discusses the advances and needs of experimental and theoretical research activities needed to build reliable chemical mechanisms.
Audrey Fortems-Cheiney, Grégoire Broquet, Robin Plauchu, Elise Potier, Antoine Berchet, Isabelle Pison, Adrien Martinez, Rimal Abeed, Gaelle Dufour, Adriana Coman, Dilek Savas, Guillaume Siour, Henk Eskes, Hugo A. C. Denier van der Gon, and Stijn N. C. Dellaert
EGUsphere, https://doi.org/10.5194/egusphere-2024-3679, https://doi.org/10.5194/egusphere-2024-3679, 2024
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This study assesses the potential of the OMI and TROPOMI satellite observations to inform about the evolution of NOx anthropogenic emissions between year 2005 and year 2019 at the regional to national scales in Europe. Both the OMI and TROPOMI inversions show decreases in European NOx anthropogenic emission budgets between 2005 and 2019, but with different magnitudes.
Yawen Kong, Bo Zheng, and Yuxi Liu
EGUsphere, https://doi.org/10.5194/egusphere-2024-2996, https://doi.org/10.5194/egusphere-2024-2996, 2024
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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 lockdown) and improve fine-scale air quality modeling.
Jianing Dai, Guy P. Brasseur, Mihalis Vrekoussis, Maria Kanakidou, Kun Qu, Yijuan Zhang, Hongliang Zhang, and Tao Wang
Atmos. Chem. Phys., 24, 12943–12962, https://doi.org/10.5194/acp-24-12943-2024, https://doi.org/10.5194/acp-24-12943-2024, 2024
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This paper employs a regional chemical transport model to quantify the sensitivity of air pollutants and photochemical parameters to specified emission reductions in China for representative winter and summer conditions. The study provides insights into further air quality control in China with reduced primary emissions.
T. Nash Skipper, Emma L. D'Ambro, Forwood C. Wiser, V. Faye McNeill, Rebecca H. Schwantes, Barron H. Henderson, Ivan R. Piletic, Colleen B. Baublitz, Jesse O. Bash, Andrew R. Whitehill, Lukas C. Valin, Asher P. Mouat, Jennifer Kaiser, Glenn M. Wolfe, Jason M. St. Clair, Thomas F. Hanisco, Alan Fried, Bryan K. Place, and Havala O.T. Pye
Atmos. Chem. Phys., 24, 12903–12924, https://doi.org/10.5194/acp-24-12903-2024, https://doi.org/10.5194/acp-24-12903-2024, 2024
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We develop the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) version 2 to improve predictions of formaldehyde in ambient air compared to satellite-, aircraft-, and ground-based observations. With the updated chemistry, we estimate the cancer risk from inhalation exposure to ambient formaldehyde across the contiguous USA and predict that 40 % of this risk is controllable through reductions in anthropogenic emissions of nitrogen oxides and reactive organic carbon.
Baoshuang Liu, Yao Gu, Yutong Wu, Qili Dai, Shaojie Song, Yinchang Feng, and Philip K. Hopke
Atmos. Chem. Phys., 24, 12861–12879, https://doi.org/10.5194/acp-24-12861-2024, https://doi.org/10.5194/acp-24-12861-2024, 2024
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Reactive loss of volatile organic compounds (VOCs) is a long-term issue yet to be resolved in VOC source analyses. We assess common methods of, and existing issues in, reducing losses, impacts of losses, and sources in current source analyses. We offer a potential supporting role for solving issues of VOC conversion. Source analyses of consumed VOCs that reacted to produce ozone and secondary organic aerosols can play an important role in the effective control of secondary pollution in air.
Deepangsu Chatterjee, Randall V. Martin, Chi Li, Dandan Zhang, Haihui Zhu, Daven K. Henze, James H. Crawford, Ronald C. Cohen, Lok N. Lamsal, and Alexander M. Cede
Atmos. Chem. Phys., 24, 12687–12706, https://doi.org/10.5194/acp-24-12687-2024, https://doi.org/10.5194/acp-24-12687-2024, 2024
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We investigate the hourly variation of NO2 columns and surface concentrations by applying the GEOS-Chem model to interpret aircraft and ground-based measurements over the US and Pandora sun photometer measurements over the US, Europe, and Asia. Corrections to the Pandora columns and finer model resolution improve the modeled representation of the summertime hourly variation of total NO2 columns to explain the weaker hourly variation in NO2 columns than at the surface.
Kiyeon Kim, Kyung Man Han, Chul Han Song, Hyojun Lee, Ross Beardsley, Jinhyeok Yu, Greg Yarwood, Bonyoung Koo, Jasper Madalipay, Jung-Hun Woo, and Seogju Cho
Atmos. Chem. Phys., 24, 12575–12593, https://doi.org/10.5194/acp-24-12575-2024, https://doi.org/10.5194/acp-24-12575-2024, 2024
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We incorporated each HONO process into the current CMAQ modeling framework to enhance the accuracy of HONO mixing ratio predictions. These results expand our understanding of HONO photochemistry and identify crucial sources of HONO that impact the total HONO budget in Seoul, South Korea. Through this investigation, we contribute to resolving discrepancies in understanding chemical transport models, with implications for better air quality management and environmental protection in the region.
Flossie Brown, Gerd Folberth, Stephen Sitch, Paulo Artaxo, Marijn Bauters, Pascal Boeckx, Alexander W. Cheesman, Matteo Detto, Ninong Komala, Luciana Rizzo, Nestor Rojas, Ines dos Santos Vieira, Steven Turnock, Hans Verbeeck, and Alfonso Zambrano
Atmos. Chem. Phys., 24, 12537–12555, https://doi.org/10.5194/acp-24-12537-2024, https://doi.org/10.5194/acp-24-12537-2024, 2024
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Ozone is a pollutant that is detrimental to human and plant health. Ozone monitoring sites in the tropics are limited, so models are often used to understand ozone exposure. We use measurements from the tropics to evaluate ozone from the UK Earth system model, UKESM1. UKESM1 is able to capture the pattern of ozone in the tropics, except in southeast Asia, although it systematically overestimates it at all sites. This work highlights that UKESM1 can capture seasonal and hourly variability.
Namrata Shanmukh Panji, Deborah F. McGlynn, Laura E. R. Barry, Todd M. Scanlon, Manuel T. Lerdau, Sally E. Pusede, and Gabriel Isaacman-VanWertz
Atmos. Chem. Phys., 24, 12495–12507, https://doi.org/10.5194/acp-24-12495-2024, https://doi.org/10.5194/acp-24-12495-2024, 2024
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Climate change will bring about changes in parameters that are currently used in global-scale models to calculate biogenic emissions. This study seeks to understand the factors driving these models by comparing long-term datasets of biogenic compounds to modeled emissions. We note that the light-dependent fractions currently used in models do not accurately represent regional observations. We provide evidence for the time-dependent variation in this parameter for future modifications to models.
Martin Vojta, Andreas Plach, Saurabh Annadate, Sunyoung Park, Gawon Lee, Pallav Purohit, Florian Lindl, Xin Lan, Jens Mühle, Rona L. Thompson, and Andreas Stohl
Atmos. Chem. Phys., 24, 12465–12493, https://doi.org/10.5194/acp-24-12465-2024, https://doi.org/10.5194/acp-24-12465-2024, 2024
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We constrain the global emissions of the very potent greenhouse gas sulfur hexafluoride (SF6) between 2005 and 2021. We show that SF6 emissions are decreasing in the USA and in the EU, while they are substantially growing in China, leading overall to an increasing global emission trend. The national reports for the USA, EU, and China all underestimated their SF6 emissions. However, stringent mitigation measures can successfully reduce SF6 emissions, as can be seen in the EU emission trend.
Dominika Pasik, Thomas Golin Almeida, Emelda Ahongshangbam, Siddharth Iyer, and Nanna Myllys
EGUsphere, https://doi.org/10.5194/egusphere-2024-3464, https://doi.org/10.5194/egusphere-2024-3464, 2024
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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, which may influence future approaches to modeling climate.
Yasin Elshorbany, Jerald R. Ziemke, Sarah Strode, Hervé Petetin, Kazuyuki Miyazaki, Isabelle De Smedt, Kenneth Pickering, Rodrigo J. Seguel, Helen Worden, Tamara Emmerichs, Domenico Taraborrelli, Maria Cazorla, Suvarna Fadnavis, Rebecca R. Buchholz, Benjamin Gaubert, Néstor Y. Rojas, Thiago Nogueira, Thérèse Salameh, and Min Huang
Atmos. Chem. Phys., 24, 12225–12257, https://doi.org/10.5194/acp-24-12225-2024, https://doi.org/10.5194/acp-24-12225-2024, 2024
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We investigated tropospheric ozone spatial variability and trends from 2005 to 2019 and related those to ozone precursors on global and regional scales. We also investigate the spatiotemporal characteristics of the ozone formation regime in relation to ozone chemical sources and sinks. Our analysis is based on remote sensing products of the tropospheric column of ozone and its precursors, nitrogen dioxide, formaldehyde, and total column CO, as well as ozonesonde data and model simulations.
Ragnhild Bieltvedt Skeie, Marit Sandstad, Srinath Krishnan, Gunnar Myhre, and Maria Sand
EGUsphere, https://doi.org/10.5194/egusphere-2024-3079, https://doi.org/10.5194/egusphere-2024-3079, 2024
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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 for different amounts of leakages, 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.
Mariano Mertens, Sabine Brinkop, Phoebe Graf, Volker Grewe, Johannes Hendricks, Patrick Jöckel, Anna Lanteri, Sigrun Matthes, Vanessa S. Rieger, Mattia Righi, and Robin N. Thor
Atmos. Chem. Phys., 24, 12079–12106, https://doi.org/10.5194/acp-24-12079-2024, https://doi.org/10.5194/acp-24-12079-2024, 2024
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We quantified the contributions of land transport, shipping, and aviation emissions to tropospheric ozone; its radiative forcing; and the reductions of the methane lifetime using chemistry-climate model simulations. The contributions were analysed for the conditions of 2015 and for three projections for the year 2050. The results highlight the challenges of mitigating ozone formed by emissions of the transport sector, caused by the non-linearitiy of the ozone chemistry and the long lifetime.
Jincheol Park, Yunsoo Choi, and Sagun Kayastha
EGUsphere, https://doi.org/10.5194/egusphere-2024-3312, https://doi.org/10.5194/egusphere-2024-3312, 2024
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We investigated NOx emissions’ contributions to nitrogen 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.
Lauri Franzon, Marie Camredon, Richard Valorso, Bernard Aumont, and Theo Kurtén
Atmos. Chem. Phys., 24, 11679–11699, https://doi.org/10.5194/acp-24-11679-2024, https://doi.org/10.5194/acp-24-11679-2024, 2024
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In this article we investigate the formation of large, sticky molecules from various organic compounds entering the atmosphere as primary emissions and the degree to which these processes may contribute to organic aerosol particle mass. More specifically, we qualitatively investigate a recently discovered chemical reaction channel for one of the most important short-lived radical compounds, peroxy radicals, and discover which of these reactions are most atmospherically important.
Siting Li, Yiming Liu, Yuqi Zhu, Yinbao Jin, Yingying Hong, Ao Shen, Yifei Xu, Haofan Wang, Haichao Wang, Xiao Lu, Shaojia Fan, and Qi Fan
Atmos. Chem. Phys., 24, 11521–11544, https://doi.org/10.5194/acp-24-11521-2024, https://doi.org/10.5194/acp-24-11521-2024, 2024
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This study establishes an inventory of anthropogenic chlorine emissions in China in 2019 with expanded species (HCl, Cl-, Cl2, HOCl) and sources (41 specific sources). The inventory is validated by a modeling study against the observations. This study enhances the understanding of anthropogenic chlorine emissions in the atmosphere, identifies key sources, and provides scientific support for pollution control and climate change.
Willem E. van Caspel, Zbigniew Klimont, Chris Heyes, and Hilde Fagerli
Atmos. Chem. Phys., 24, 11545–11563, https://doi.org/10.5194/acp-24-11545-2024, https://doi.org/10.5194/acp-24-11545-2024, 2024
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Methane in the atmosphere contributes to the production of ozone gas – an air pollutant and greenhouse gas. Our results highlight that simultaneous reductions in methane emissions help avoid offsetting the air pollution benefits already achieved by the already-approved precursor emission reductions by 2050 in the European Monitoring and Evaluation Programme region, while also playing an important role in bringing air pollution further down towards World Health Organization guideline limits.
Yujia Wang, Hongbin Wang, Bo Zhang, Peng Liu, Xinfeng Wang, Shuchun Si, Likun Xue, Qingzhu Zhang, and Qiao Wang
EGUsphere, https://doi.org/10.5194/egusphere-2024-2791, https://doi.org/10.5194/egusphere-2024-2791, 2024
Short summary
Short summary
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.
Laura Stecher, Franziska Winterstein, Patrick Jöckel, Michael Ponater, Mariano Mertens, and Martin Dameris
EGUsphere, https://doi.org/10.5194/egusphere-2024-2938, https://doi.org/10.5194/egusphere-2024-2938, 2024
Short summary
Short summary
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 of the chemical sink in a warming climate, and its implications for the chemical composition and the surface air temperature change.
Tia R. Scarpelli, Paul I. Palmer, Mark Lunt, Ingrid Super, and Arjan Droste
Atmos. Chem. Phys., 24, 10773–10791, https://doi.org/10.5194/acp-24-10773-2024, https://doi.org/10.5194/acp-24-10773-2024, 2024
Short summary
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Under the Paris Agreement, countries must track their anthropogenic greenhouse gas emissions. This study describes a method to determine self-consistent estimates for combustion emissions and natural fluxes of CO2 from atmospheric data. We report consistent estimates inferred using this approach from satellite data and ground-based data over Europe, suggesting that satellite data can be used to determine national anthropogenic CO2 emissions for countries where ground-based CO2 data are absent.
Yufen Wang, Ke Li, Xi Chen, Zhenjiang Yang, Minglong Tang, Pascoal M. D. Campos, Yang Yang, Xu Yue, and Hong Liao
EGUsphere, https://doi.org/10.5194/egusphere-2024-2576, https://doi.org/10.5194/egusphere-2024-2576, 2024
Short summary
Short summary
The impact of biomass burning and anthropogenic emissions on high tropospheric ozone was not well studied in Southern Africa. We combined the model simulation with recent observations at the surface and from space to quantify tropospheric ozone and its main 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.
Yafang Guo, Mohammad Amin Mirrezaei, Armin Sorooshian, and Avelino F. Arellano
EGUsphere, https://doi.org/10.5194/egusphere-2024-2617, https://doi.org/10.5194/egusphere-2024-2617, 2024
Short summary
Short summary
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 to activities related to formulating emission reduction strategies in areas that are currently under-studied yet becoming relevant due to reports of increasing global aridity.
Ryan J. Pound, Lucy V. Brown, Mat J. Evans, and Lucy J. Carpenter
Atmos. Chem. Phys., 24, 9899–9921, https://doi.org/10.5194/acp-24-9899-2024, https://doi.org/10.5194/acp-24-9899-2024, 2024
Short summary
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Iodine-mediated loss of ozone to the ocean surface and the subsequent emission of iodine species has a large effect on the troposphere. Here we combine recent experimental insights to develop a box model of the process, which we then parameterize and incorporate into the GEOS-Chem transport model. We find that these new insights have a small impact on the total emission of iodine but significantly change its distribution.
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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