Articles | Volume 18, issue 13
https://doi.org/10.5194/gmd-18-4273-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/gmd-18-4273-2025
© Author(s) 2025. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Development and technical paper
| 
15 Jul 2025
Development and technical paper |
| 15 Jul 2025
| 15 Jul 2025
Optimized step size control within the Rosenbrock solvers for stiff chemical ordinary differential equation systems in KPP version 2.2.3_rs4
Forschungszentrum Jülich GmbH, Institute of Climate and Energy Systems, ICE-3: Troposphere, Jülich, Germany
Timo Kirfel
Forschungszentrum Jülich GmbH, Institute of Climate and Energy Systems, ICE-3: Troposphere, Jülich, Germany
Centre for Advanced Simulation and Analytics (CASA), Forschungszentrum Jülich, Jülich, Germany
Andrea Pozzer
Atmospheric Chemistry Department, Max Planck Institute for Chemistry, Mainz, Germany
Simon Rosanka
Department of Chemistry, University of California, Irvine, California, United States
Rolf Sander
Atmospheric Chemistry Department, Max Planck Institute for Chemistry, Mainz, Germany
Domenico Taraborrelli
CORRESPONDING AUTHOR
Forschungszentrum Jülich GmbH, Institute of Climate and Energy Systems, ICE-3: Troposphere, Jülich, Germany
Centre for Advanced Simulation and Analytics (CASA), Forschungszentrum Jülich, Jülich, Germany
Related authors
No articles found.
Duong H. Do, Astrid Kerkweg, Yarê Baker, Birger Bohn, Hendrik Fuchs, Quanfu He, Thorsten Hohaus, Sungah Kang, Timo Kirfel, Finja Löher, Niklas Diepenthal, Anke C. Nölscher, Anna Novelli, Alexander Pschera, Felix Wieser, Sören R. Zorn, Andreas Wahner, and Domenico Taraborrelli
EGUsphere, https://doi.org/10.5194/egusphere-2026-4522, https://doi.org/10.5194/egusphere-2026-4522, 2026
This preprint is open for discussion and under review for Geoscientific Model Development (GMD).
Short summary
Short summary
This work builds a chamber simulation tool that mimics how air chemistry changes inside laboratory reactors, including injected gases, changing light, gas and liquid reactions, wall effects, and dilution. Tests in several chambers reproduced measured changes in reactive species, nitrogen compounds, and ozone, and helped capture how organic particles form. The same chemistry can be reused in larger, global air simulations to assess real-world impact.
Kyriacos Sophocleous, Timo Kirfel, Domenico Taraborrelli, and Theodoros Christoudias
EGUsphere, https://doi.org/10.5194/egusphere-2026-2389, https://doi.org/10.5194/egusphere-2026-2389, 2026
This preprint is open for discussion and under review for Geoscientific Model Development (GMD).
Short summary
Short summary
We address a major bottleneck in Earth system models, the high computational cost of simulating atmospheric chemical reactions, using graphics processing units. The MEDINA code-to-code compiler supports switching from double-precision to single-precision arithmetic, thus reducing average processing times by 30 % and cutting memory usage. Tests showed that this more efficient approach maintains high accuracy, with results matching traditional methods within 0.004 %.
Yihan Zou, Jianzhong Ma, Ningwei Liu, Weili Lin, Xiaobin Xu, Yunjia Li, Siyang Cheng, Xiangdong Zheng, Andrea Pozzer, and Jos Lelieveld
Atmos. Chem. Phys., 26, 10355–10377, https://doi.org/10.5194/acp-26-10355-2026, https://doi.org/10.5194/acp-26-10355-2026, 2026
Short summary
Short summary
Our model simulations with the ozone-tagging technique show strong seasonal and daily variability in the contributions of various stratospheric and tropospheric sources to surface ozone over the Tibetan Plateau. Tropospheric sources from Central Asia, West Asian and Europe results in a summertime maximum over the northern Tibetan Plateau. The tropospheric source from South Asia and Southeast Asia leads to the peaks in the southern and central Tibetan Plateau during the pre-monsoon period.
Samuel Ruhl, Matthias Kohl, Rima Baalbaki, Christos Xenofontos, Ryan Vella, Sergey Gromov, Xu-Cheng He, Jiali Shen, Dina Alfaouri, Samira Atabakhsh, Lubna Dada, Jenna DeVivo, Jonathan Duplissy, Imad El Haddad, Hartwig Harder, Tuija Jokinen, Heikki Junninen, Vijay P. Kanawade, Milin K. Sebastian, Hannah Klebach, Markku Kulmala, Felix Kunkler, Jos Lelieveld, Katrianne Lehtipalo, Clara J. Lietzke, Lu Liu, Roy Mauldin, Bernhard Mentler, Ottmar Möhler, Tuukka Petäjä, Douglas M. Russell, Mario Simon, Roseline C. Thakur, Wenjuan Yu, Jiangyi Zhang, Zhensen Zheng, Jasper Kirkby, Holger Tost, Theodoros Christoudias, Rolf Sander, and Andrea Pozzer
EGUsphere, https://doi.org/10.5194/egusphere-2026-4020, https://doi.org/10.5194/egusphere-2026-4020, 2026
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
Short summary
Short summary
Marine microbes release sulfur gases that form tiny particles able to seed clouds. Using a global chemistry-climate model, we compare four schemes for how these gases oxidise and test them against ship and ground measurements. We find that methanesulfonic acid can drive new particle formation as strongly as sulfuric acid over the cold Southern Ocean, supplying around 25 % of the cloud-forming particles there, a natural, climate-relevant source that models often overlook.
Matthias Kohl, Christoph Brühl, Holger Tost, Christos Xenofontos, Theodoros Christoudias, Sergey Gromov, Oliver Appel, Stephan Borrmann, Adam Bourassa, Pedro Campunzano-Jost, Yafang Cheng, Oliver Eppers, Karl D. Froyd, Bruna A. Holanda, Jose L. Jimenez, Patrick Jöckel, Philipp Joppe, Katharina Kaiser, Joseph M. Katich, Klaus Klingmüller, Franziska Köllner, Agnieszka Kupc, Anna Martin, Christopher Pöhlker, Mira L. Pöhlker, Ulrich Pöschl, Landon Rieger, Samuel Ruhl, Gregory P. Schill, Johannes Schneider, Christiane Schulz, Joshua P. Schwarz, Alexandra P. Tsimpidi, Ryan Vella, Christina J. Williamson, Yifan Yang, Daniel Zawada, Jos Lelieveld, and Andrea Pozzer
EGUsphere, https://doi.org/10.5194/egusphere-2026-3649, https://doi.org/10.5194/egusphere-2026-3649, 2026
Short summary
Short summary
Aerosols are crucial for Earth's climate, yet their vertical distribution remains poorly understood. We present first consistent global simulations of aerosol distributions and composition from the Earth's surface to the stratosphere, validated by extensive observations. Key findings include a global minimum in aerosol mass in the free troposphere, a significant contribution of organic aerosol in the lower stratosphere, and limited transport of primary particles to the stratosphere.
Jianzhong Ma, Bin Chen, Qianshan He, Xiaolu Yan, Gaili Wang, Siyang Cheng, Benedikt Steil, Christoph Brühl, Holger Tost, Michael Höpfner, Andrea Pozzer, and Jos Lelieveld
Atmos. Chem. Phys., 26, 8125–8144, https://doi.org/10.5194/acp-26-8125-2026, https://doi.org/10.5194/acp-26-8125-2026, 2026
Short summary
Short summary
We use a global atmospheric chemistry and climate model to study the efficiency and effectiveness of the deep convective transport of CO, NH3 and SO2 from the planetary boundary layer into the Asian summer monsoon anticyclone. We find that in contrast to CO and NH3, the SO2 enhancements within the anticyclone are very weak. The wet scavenging over South Asia is more effective for SO2 than NH3 at reducing their amounts reaching the Tibetan Plateau and the Asian summer monsoon anticyclone.
Benjamin Weyland, Simon Rosanka, Domenico Taraborrelli, Birger Bohn, Andreas Zahn, Florian Obersteiner, Eric Förster, Mariano Mertens, Patrick Jöckel, Helmut Ziereis, Katharina Kaiser, Horst Fischer, John N. Crowley, Nijing Wang, Achim Edtbauer, Jonathan Williams, Maria Dolores Andrés Hernández, John P. Burrows, Flora Kluge, Meike K. Rotermund, Andre Butz, and Klaus Pfeilsticker
Atmos. Chem. Phys., 26, 6825–6856, https://doi.org/10.5194/acp-26-6825-2026, https://doi.org/10.5194/acp-26-6825-2026, 2026
Short summary
Short summary
The destruction by sunlight of nitrous acid (HONO) produces the so-called detergent of the atmosphere. HONO has been measured in concentrations which exceed predictions based on known chemistry for decades. Several reactions have been proposed which may explain this excess HONO. This study reports on airborne measurements of HONO; the observations exceed predictions and form a C-shaped profile in the troposphere. Together with a host of other measurements, various reactions are investigated.
Anna Martin, Klaus Klingmüller, Benedikt Steil, Sergey Gromov, Yu-Ri Lee, Dong Yeong Chang, Nic Surawski, Jos Lelieveld, Sujong Jeong, and Andrea Pozzer
EGUsphere, https://doi.org/10.5194/egusphere-2026-371, https://doi.org/10.5194/egusphere-2026-371, 2026
Short summary
Short summary
We evaluate a new model simulating soil uptake of methane and hydrogen from the atmosphere. Coupled to an atmospheric chemistry and land surface model, it accounts for weather and soil conditions. Our results match observations, showing accurate removal depending on soil properties, temperature, moisture, and atmospheric conditions. This work improves the model’s ability to represent natural cycles of methane and hydrogen.
Nic Surawski, Benedikt Steil, Christoph Brühl, Sergey Gromov, Klaus Klingmüller, Anna Martin, Andrea Pozzer, and Jos Lelieveld
Geosci. Model Dev., 19, 911–931, https://doi.org/10.5194/gmd-19-911-2026, https://doi.org/10.5194/gmd-19-911-2026, 2026
Short summary
Short summary
Hydrogen usage will likely increase to achieve net zero emission targets. We undertook calculations with an Earth system model using a high-performance computer to explore hydrogen atmospheric dynamics. Simulations with our model yielded highly accurate results at global scale. Correctly representing hydroxyl radicals in the model is a critical requirement for predicting hydrogen concentrations well. Our hydrogen budget is also in very good agreement with bottom-up literature estimates.
Linda Ort, Andrea Pozzer, Peter Hoor, Florian Obersteiner, Andreas Zahn, Thomas B. Ryerson, Chelsea R. Thompson, Jeff Peischl, Róisín Commane, Bruce Daube, Ilann Bourgeois, Jos Lelieveld, and Horst Fischer
Atmos. Chem. Phys., 25, 14987–15007, https://doi.org/10.5194/acp-25-14987-2025, https://doi.org/10.5194/acp-25-14987-2025, 2025
Short summary
Short summary
This study investigates the role of lightning emissions on the O3–CO ratio in the northern subtropics. We used in situ observations and a global circulation model to show an effect of up to 40 % onto the subtropical O3–CO ratio by tropical air masses transported via the Hadley cell. This influence of lightning emissions and its photochemistry has a global effect on trace and greenhouse gases and needs to be considered for global chemical distributions.
Xurong Wang, Alexandra P. Tsimpidi, Zhenqi Luo, Benedikt Steil, Andrea Pozzer, Jos Lelieveld, and Vlassis A. Karydis
Atmos. Chem. Phys., 25, 10559–10586, https://doi.org/10.5194/acp-25-10559-2025, https://doi.org/10.5194/acp-25-10559-2025, 2025
Short summary
Short summary
Ammonia (NH3) is an abundant alkaline gas and key precursor in particulate matter formation. While SO2 and NOx emissions have decreased, global NH3 emissions are stable or rising. This study investigates NH3 emission impacts on size-resolved aerosol composition and acidity using the EMAC (ECHAM5/MESSy Atmospheric Chemistry) model, analyzing three emission schemes. Sulfate–nitrate–ammonium aerosols in fine-mode sizes are most sensitive to NH3 changes. Regional responses vary. NH3 buffers aerosol acidity, mitigating pH shifts.
Mingxuan Wu, Hailong Wang, Zheng Lu, Xiaohong Liu, Huisheng Bian, David D. Cohen, Yan Feng, Mian Chin, Didier A. Hauglustaine, Vlassis A. Karydis, Marianne T. Lund, Gunnar Myhre, Andrea Pozzer, Michael Schulz, Ragnhild B. Skeie, Alexandra P. Tsimpidi, Svetlana G. Tsyro, and Shaocheng Xie
Atmos. Chem. Phys., 25, 10049–10074, https://doi.org/10.5194/acp-25-10049-2025, https://doi.org/10.5194/acp-25-10049-2025, 2025
Short summary
Short summary
A key challenge in simulating the life cycle of nitrate aerosol in global models is accurately representing the mass size distribution of nitrate aerosol, which lacks sufficient observational constraints. We found that most global models underestimate the mass fraction of fine-mode nitrate at the surface in all regions. Our study highlights the importance of gas–aerosol partitioning parameterization and the simulation of dust and sea salt in correctly simulating the mass size distribution of nitrate.
Ryan Vella, Sergey Gromov, Clara M. Nussbaumer, Laura Stecher, Matthias Kohl, Samuel Ruhl, Holger Tost, Jos Lelieveld, and Andrea Pozzer
Atmos. Chem. Phys., 25, 9885–9904, https://doi.org/10.5194/acp-25-9885-2025, https://doi.org/10.5194/acp-25-9885-2025, 2025
Short summary
Short summary
This work examines the impact of replacing forests with farmland and grazing areas on atmospheric composition. Using a global climate–chemistry model, we found that deforestation reduces biogenic volatile organic compounds (BVOCs), increases farming emissions, and shifts ozone chemistry. These changes result in a slight cooling effect on the climate. Restoring natural vegetation could reverse some of these effects.
Suvarna Fadnavis, Yasin Elshorbany, Jerald Ziemke, Brice Barret, Alexandru Rap, P. R. Satheesh Chandran, Richard J. Pope, Vijay Sagar, Domenico Taraborrelli, Eric Le Flochmoen, Juan Cuesta, Catherine Wespes, Folkert Boersma, Isolde Glissenaar, Isabelle De Smedt, Michel Van Roozendael, Hervé Petetin, and Isidora Anglou
Atmos. Chem. Phys., 25, 8229–8254, https://doi.org/10.5194/acp-25-8229-2025, https://doi.org/10.5194/acp-25-8229-2025, 2025
Short summary
Short summary
Satellites and model simulations show enhancement in tropospheric ozone, which is highly impacted by human-produced nitrous oxides compared to volatile organic compounds. The increased amount of ozone enhances ozone radiative forcing. The ozone enhancement and associated radiative forcing are the highest over South and East Asia. The emissions of nitrous oxides show a higher influence on shifting ozone photochemical regimes than volatile organic compounds.
Steven T. Turnock, Dimitris Akritidis, Larry Horowitz, Mariano Mertens, Andrea Pozzer, Carly L. Reddington, Hantao Wang, Putian Zhou, and Fiona O'Connor
Atmos. Chem. Phys., 25, 7111–7136, https://doi.org/10.5194/acp-25-7111-2025, https://doi.org/10.5194/acp-25-7111-2025, 2025
Short summary
Short summary
We assess the drivers behind changes in peak-season surface ozone concentrations and risks to human health between 1850 and 2014. Substantial increases in surface ozone have occurred over this period, resulting in an increased risk to human health, driven mainly by increases in anthropogenic NOx emissions and global CH4 concentrations. Fixing anthropogenic NOx emissions at 1850 values in the near-present-day period can eliminate the risk to human health associated with exposure to surface ozone.
Matthias Kohl, Christoph Brühl, Jennifer Schallock, Holger Tost, Patrick Jöckel, Adrian Jost, Steffen Beirle, Michael Höpfner, and Andrea Pozzer
Geosci. Model Dev., 18, 3985–4007, https://doi.org/10.5194/gmd-18-3985-2025, https://doi.org/10.5194/gmd-18-3985-2025, 2025
Short summary
Short summary
SO2 from explosive volcanic eruptions reaching the stratosphere can oxidize and form sulfur aerosols, potentially persisting for several years. We developed a new submodel, Explosive Volcanic ERuptions (EVER), that seamlessly includes stratospheric volcanic SO2 emissions in global numerical simulations based on a novel standard historical model setup, successfully evaluated with satellite observations. Sensitivity studies on the Nabro eruption in 2011 evaluate different emission methods.
Simone T. Andersen, Rolf Sander, Patrick Dewald, Laura Wüst, Tobias Seubert, Gunther N. T. E. Türk, Jan Schuladen, Max R. McGillen, Chaoyang Xue, Abdelwahid Mellouki, Alexandre Kukui, Vincent Michoud, Manuela Cirtog, Mathieu Cazaunau, Astrid Bauville, Hichem Bouzidi, Paola Formenti, Cyrielle Denjean, Jean-Claude Etienne, Olivier Garrouste, Christopher Cantrell, Jos Lelieveld, and John N. Crowley
Atmos. Chem. Phys., 25, 5893–5909, https://doi.org/10.5194/acp-25-5893-2025, https://doi.org/10.5194/acp-25-5893-2025, 2025
Short summary
Short summary
Measurements and modelling of reactive nitrogen gases observed in a suburban temperate forest in Rambouillet, France, circa 50 km southwest of Paris in 2022 indicate that the biosphere rapidly scavenges organic nitrates of mixed biogenic and anthropogenic origin, resulting in short lifetimes for, for example, alkyl nitrates and peroxy nitrates.
Hector Navarro-Barboza, Jordi Rovira, Vincenzo Obiso, Andrea Pozzer, Marta Via, Andres Alastuey, Xavier Querol, Noemi Perez, Marjan Savadkoohi, Gang Chen, Jesus Yus-Díez, Matic Ivancic, Martin Rigler, Konstantinos Eleftheriadis, Stergios Vratolis, Olga Zografou, Maria Gini, Benjamin Chazeau, Nicolas Marchand, Andre S. H. Prevot, Kaspar Dallenbach, Mikael Ehn, Krista Luoma, Tuukka Petäjä, Anna Tobler, Jaroslaw Necki, Minna Aurela, Hilkka Timonen, Jarkko Niemi, Olivier Favez, Jean-Eudes Petit, Jean-Philippe Putaud, Christoph Hueglin, Nicolas Pascal, Aurélien Chauvigné, Sébastien Conil, Marco Pandolfi, and Oriol Jorba
Atmos. Chem. Phys., 25, 2667–2694, https://doi.org/10.5194/acp-25-2667-2025, https://doi.org/10.5194/acp-25-2667-2025, 2025
Short summary
Short summary
Brown carbon (BrC) absorbs ultraviolet (UV) and visible light, influencing climate. This study explores BrC's imaginary refractive index (k) using data from 12 European sites. Residential emissions are a major organic aerosol (OA) source in winter, while secondary organic aerosol (SOA) dominates in summer. Source-specific k values were derived, improving model accuracy. The findings highlight BrC's climate impact and emphasize source-specific constraints in atmospheric models.
Astrid Kerkweg, Timo Kirfel, Duong H. Do, Sabine Griessbach, Patrick Jöckel, and Domenico Taraborrelli
Geosci. Model Dev., 18, 1265–1286, https://doi.org/10.5194/gmd-18-1265-2025, https://doi.org/10.5194/gmd-18-1265-2025, 2025
Short summary
Short summary
Normally, the Modular Earth Submodel System (MESSy) is linked to complete dynamic models to create chemical climate models. However, the modular concept of MESSy and the newly developed DWARF component presented here make it possible to create simplified models that contain only one or a few process descriptions. This is very useful for technical optimisation, such as porting to GPUs, and can be used to create less complex models, such as a chemical box model.
Ryan Vella, Matthew Forrest, Andrea Pozzer, Alexandra P. Tsimpidi, Thomas Hickler, Jos Lelieveld, and Holger Tost
Atmos. Chem. Phys., 25, 243–262, https://doi.org/10.5194/acp-25-243-2025, https://doi.org/10.5194/acp-25-243-2025, 2025
Short summary
Short summary
This study examines how land cover changes influence biogenic volatile organic compound (BVOC) emissions and atmospheric states. Using a coupled chemistry–climate–vegetation model, we compare present-day land cover (deforested for crops and grazing) with natural vegetation and an extreme reforestation scenario. We find that vegetation changes significantly impact global BVOC emissions and organic aerosols but have a relatively small effect on total aerosols, clouds, and radiative effects.
Leon Kuhn, Steffen Beirle, Sergey Osipov, Andrea Pozzer, and Thomas Wagner
Atmos. Meas. Tech., 17, 6485–6516, https://doi.org/10.5194/amt-17-6485-2024, https://doi.org/10.5194/amt-17-6485-2024, 2024
Short summary
Short summary
This paper presents a new machine learning model that allows us to compute NO2 concentration profiles from satellite observations. A neural network was trained on synthetic data from the regional chemistry and transport model WRF-Chem. This is the first model of its kind. We present a thorough model validation study, covering various seasons and regions of the world.
Yasin Elshorbany, Jerald R. Ziemke, Sarah Strode, Hervé Petetin, Kazuyuki Miyazaki, Isabelle De Smedt, Kenneth Pickering, Rodrigo J. Seguel, Helen Worden, Tamara Emmerichs, Domenico Taraborrelli, Maria Cazorla, Suvarna Fadnavis, Rebecca R. Buchholz, Benjamin Gaubert, Néstor Y. Rojas, Thiago Nogueira, Thérèse Salameh, and Min Huang
Atmos. Chem. Phys., 24, 12225–12257, https://doi.org/10.5194/acp-24-12225-2024, https://doi.org/10.5194/acp-24-12225-2024, 2024
Short summary
Short summary
We investigated tropospheric ozone spatial variability and trends from 2005 to 2019 and related those to ozone precursors on global and regional scales. We also investigate the spatiotemporal characteristics of the ozone formation regime in relation to ozone chemical sources and sinks. Our analysis is based on remote sensing products of the tropospheric column of ozone and its precursors, nitrogen dioxide, formaldehyde, and total column CO, as well as ozonesonde data and model simulations.
Pantelis Georgiades, Matthias Kohl, Mihalis A. Nicolaou, Theodoros Christoudias, Andrea Pozzer, Constantine Dovrolis, and Jos Lelieveld
Earth Syst. Sci. Data Discuss., https://doi.org/10.5194/essd-2024-314, https://doi.org/10.5194/essd-2024-314, 2024
Manuscript not accepted for further review
Short summary
Short summary
This study maps global ultrafine particle (UFP) concentrations, pollutants known to affect health, using machine learning. By combining environmental and urban data, we predicted UFP levels at a fine 1 km resolution, highlighting areas of high exposure. Our results provide data for public health policies aimed at reducing air pollution impacts. This research bridges data gaps, offering a valuable tool for understanding and mitigating the health effects of UFP exposure.
Anna Martin, Veronika Gayler, Benedikt Steil, Klaus Klingmüller, Patrick Jöckel, Holger Tost, Jos Lelieveld, and Andrea Pozzer
Geosci. Model Dev., 17, 5705–5732, https://doi.org/10.5194/gmd-17-5705-2024, https://doi.org/10.5194/gmd-17-5705-2024, 2024
Short summary
Short summary
The study evaluates the land surface and vegetation model JSBACHv4 as a replacement for the simplified submodel SURFACE in EMAC. JSBACH mitigates earlier problems of soil dryness, which are critical for vegetation modelling. When analysed using different datasets, the coupled model shows strong correlations of key variables, such as land surface temperature, surface albedo and radiation flux. The versatility of the model increases significantly, while the overall performance does not degrade.
Tamara Emmerichs, Yen-Sen Lu, and Domenico Taraborrelli
Biogeosciences, 21, 3251–3269, https://doi.org/10.5194/bg-21-3251-2024, https://doi.org/10.5194/bg-21-3251-2024, 2024
Short summary
Short summary
We assess the representation of the plant response to surface water in a global atmospheric chemistry model. This sensitivity is crucial for the return of precipitation back into the atmosphere and thus significantly impacts the representation of weather as well as air quality. The newly implemented response function reduces this process and has a better comparison with satellite observations. This yields a higher intensity of unusual warm periods and higher production of air pollutants.
Felix Wieser, Rolf Sander, Changmin Cho, Hendrik Fuchs, Thorsten Hohaus, Anna Novelli, Ralf Tillmann, and Domenico Taraborrelli
Geosci. Model Dev., 17, 4311–4330, https://doi.org/10.5194/gmd-17-4311-2024, https://doi.org/10.5194/gmd-17-4311-2024, 2024
Short summary
Short summary
The chemistry scheme of the atmospheric box model CAABA/MECCA is expanded to achieve an improved aerosol formation from emitted organic compounds. In addition to newly added reactions, temperature-dependent partitioning of all new species between the gas and aqueous phases is estimated and included in the pre-existing scheme. Sensitivity runs show an overestimation of key compounds from isoprene, which can be explained by a lack of aqueous-phase degradation reactions and box model limitations.
Simon Rosanka, Holger Tost, Rolf Sander, Patrick Jöckel, Astrid Kerkweg, and Domenico Taraborrelli
Geosci. Model Dev., 17, 2597–2615, https://doi.org/10.5194/gmd-17-2597-2024, https://doi.org/10.5194/gmd-17-2597-2024, 2024
Short summary
Short summary
The capabilities of the Modular Earth Submodel System (MESSy) are extended to account for non-equilibrium aqueous-phase chemistry in the representation of deliquescent aerosols. When applying the new development in a global simulation, we find that MESSy's bias in modelling routinely observed reduced inorganic aerosol mass concentrations, especially in the United States. Furthermore, the representation of fine-aerosol pH is particularly improved in the marine boundary layer.
Rolf Sander
Geosci. Model Dev., 17, 2419–2425, https://doi.org/10.5194/gmd-17-2419-2024, https://doi.org/10.5194/gmd-17-2419-2024, 2024
Short summary
Short summary
The open-source software MEXPLORER 1.0.0 is presented here. The program can be used to analyze, reduce, and visualize complex chemical reaction mechanisms. The mathematics behind the tool is based on graph theory: chemical species are represented as vertices, and reactions as edges. MEXPLORER is a community model published under the GNU General Public License.
Simone Rodrigues, Glauber Cirino, Demerval Moreira, Andrea Pozzer, Rafael Palácios, Sung-Ching Lee, Breno Imbiriba, José Nogueira, Maria Isabel Vitorino, and George Vourlitis
Biogeosciences, 21, 843–868, https://doi.org/10.5194/bg-21-843-2024, https://doi.org/10.5194/bg-21-843-2024, 2024
Short summary
Short summary
The radiative effects of atmospheric particles are still unknown for a wide variety of species and types of vegetation present in Amazonian biomes. We examined the effects of aerosols on solar radiation and their impacts on photosynthesis in an area of semideciduous forest in the southern Amazon Basin. Under highly smoky-sky conditions, our results show substantial photosynthetic interruption (20–70 %), attributed specifically to the decrease in solar radiation and leaf canopy temperature.
Imran A. Girach, Narendra Ojha, Prabha R. Nair, Kandula V. Subrahmanyam, Neelakantan Koushik, Mohammed M. Nazeer, Nadimpally Kiran Kumar, Surendran Nair Suresh Babu, Jos Lelieveld, and Andrea Pozzer
Atmos. Chem. Phys., 24, 1979–1995, https://doi.org/10.5194/acp-24-1979-2024, https://doi.org/10.5194/acp-24-1979-2024, 2024
Short summary
Short summary
We investigate surface ozone variability in East Antarctica based on measurements and EMAC global model simulations during austral summer. Nearly half of the surface ozone is found to be of stratospheric origin. The east coast of Antarctica acts as a stronger sink of ozone than surrounding regions. Photochemical loss of ozone is counterbalanced by downward transport of ozone. The study highlights the intertwined role of chemistry and dynamics in governing ozone variations over East Antarctica.
Leon Kuhn, Steffen Beirle, Vinod Kumar, Sergey Osipov, Andrea Pozzer, Tim Bösch, Rajesh Kumar, and Thomas Wagner
Atmos. Chem. Phys., 24, 185–217, https://doi.org/10.5194/acp-24-185-2024, https://doi.org/10.5194/acp-24-185-2024, 2024
Short summary
Short summary
NO₂ is an important air pollutant. It was observed that the WRF-Chem model shows significant deviations in NO₂ abundance when compared to measurements. We use a 1-month simulation over central Europe to show that these deviations can be mostly resolved by reparameterization of the vertical mixing routine. In order to validate our results, they are compared to in situ, satellite, and MAX-DOAS measurements.
Meghna Soni, Rolf Sander, Lokesh K. Sahu, Domenico Taraborrelli, Pengfei Liu, Ankit Patel, Imran A. Girach, Andrea Pozzer, Sachin S. Gunthe, and Narendra Ojha
Atmos. Chem. Phys., 23, 15165–15180, https://doi.org/10.5194/acp-23-15165-2023, https://doi.org/10.5194/acp-23-15165-2023, 2023
Short summary
Short summary
The study presents the implementation of comprehensive multiphase chlorine chemistry in the box model CAABA/MECCA. Simulations for contrasting urban environments of Asia and Europe highlight the significant impacts of chlorine on atmospheric oxidation capacity and composition. Chemical processes governing the production and loss of chlorine-containing species has been discussed. The updated chemical mechanism will be useful to interpret field measurements and for future air quality studies.
Ryan Vella, Andrea Pozzer, Matthew Forrest, Jos Lelieveld, Thomas Hickler, and Holger Tost
Biogeosciences, 20, 4391–4412, https://doi.org/10.5194/bg-20-4391-2023, https://doi.org/10.5194/bg-20-4391-2023, 2023
Short summary
Short summary
We investigated the effect of the El Niño–Southern Oscillation (ENSO) on biogenic volatile organic compound (BVOC) emissions from plants. ENSO events can cause a significant increase in these emissions, which have a long-term impact on the Earth's atmosphere. Persistent ENSO conditions can cause long-term changes in vegetation, resulting in even higher BVOC emissions. We link ENSO-induced emission anomalies with driving atmospheric and vegetational variables.
Susanna Strada, Andrea Pozzer, Graziano Giuliani, Erika Coppola, Fabien Solmon, Xiaoyan Jiang, Alex Guenther, Efstratios Bourtsoukidis, Dominique Serça, Jonathan Williams, and Filippo Giorgi
Atmos. Chem. Phys., 23, 13301–13327, https://doi.org/10.5194/acp-23-13301-2023, https://doi.org/10.5194/acp-23-13301-2023, 2023
Short summary
Short summary
Water deficit modifies emissions of isoprene, an aromatic compound released by plants that influences the production of an air pollutant such as ozone. Numerical modelling shows that, during the warmest and driest summers, isoprene decreases between −20 and −60 % over the Euro-Mediterranean region, while near-surface ozone only diminishes by a few percent. Decreases in isoprene emissions not only happen under dry conditions, but also could occur after prolonged or repeated water deficits.
Matthias Kohl, Jos Lelieveld, Sourangsu Chowdhury, Sebastian Ehrhart, Disha Sharma, Yafang Cheng, Sachchida Nand Tripathi, Mathew Sebastian, Govindan Pandithurai, Hongli Wang, and Andrea Pozzer
Atmos. Chem. Phys., 23, 13191–13215, https://doi.org/10.5194/acp-23-13191-2023, https://doi.org/10.5194/acp-23-13191-2023, 2023
Short summary
Short summary
Knowledge on atmospheric ultrafine particles (UFPs) with a diameter smaller than 100 nm is crucial for public health and the hydrological cycle. We present a new global dataset of UFP concentrations at the Earth's surface derived with a comprehensive chemistry–climate model and evaluated with ground-based observations. The evaluation results are combined with high-resolution primary emissions to downscale UFP concentrations to an unprecedented horizontal resolution of 0.1° × 0.1°.
Clara M. Nussbaumer, Horst Fischer, Jos Lelieveld, and Andrea Pozzer
Atmos. Chem. Phys., 23, 12651–12669, https://doi.org/10.5194/acp-23-12651-2023, https://doi.org/10.5194/acp-23-12651-2023, 2023
Short summary
Short summary
Ozone is a greenhouse gas and contributes to the earth’s radiative energy budget and therefore to global warming. This effect is the largest in the upper troposphere. In this study, we investigate the processes controlling ozone formation and the sensitivity to its precursors in the upper tropical troposphere based on model simulations by the ECHAM5/MESSy2 Atmospheric Chemistry (EMAC) model. We find that NO𝑥 emissions from lightning most importantly affect ozone chemistry at these altitudes.
Rolf Sander
Atmos. Chem. Phys., 23, 10901–12440, https://doi.org/10.5194/acp-23-10901-2023, https://doi.org/10.5194/acp-23-10901-2023, 2023
Short summary
Short summary
According to Henry's law, the equilibrium ratio between the abundances in the gas phase and in the aqueous phase is constant for a dilute solution. Henry’s law constants of trace gases of potential importance in environmental chemistry have been collected and converted into a uniform format. The compilation contains 46 434 values of Henry's law constants for 10 173 species, collected from 995 references. It is also available on the internet at https://www.henrys-law.org.
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
Atmos. Chem. Phys., 23, 10609–10623, https://doi.org/10.5194/acp-23-10609-2023, https://doi.org/10.5194/acp-23-10609-2023, 2023
Short summary
Short summary
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.
Zaneta Hamryszczak, Dirk Dienhart, Bettina Brendel, Roland Rohloff, Daniel Marno, Monica Martinez, Hartwig Harder, Andrea Pozzer, Birger Bohn, Martin Zöger, Jos Lelieveld, and Horst Fischer
Atmos. Chem. Phys., 23, 5929–5943, https://doi.org/10.5194/acp-23-5929-2023, https://doi.org/10.5194/acp-23-5929-2023, 2023
Short summary
Short summary
Hydrogen peroxide is a key contributor to the oxidative chemistry of the atmosphere through its link to the most prominent oxidants controlling its self-cleansing capacity, HOx. During the CAFE-Africa campaign, H2O2 was measured over the Atlantic Ocean and western Africa in August/September 2018. The study gives an overview of the distribution of H2O2 in the upper tropical troposphere and investigates the impact of convective processes in the Intertropical Convergence Zone on the budget of H2O2.
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
Short summary
Short summary
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.
Mohamed Abdelkader, Georgiy Stenchikov, Andrea Pozzer, Holger Tost, and Jos Lelieveld
Atmos. Chem. Phys., 23, 471–500, https://doi.org/10.5194/acp-23-471-2023, https://doi.org/10.5194/acp-23-471-2023, 2023
Short summary
Short summary
We study the effect of injected volcanic ash, water vapor, and SO2 on the development of the volcanic cloud and the stratospheric aerosol optical depth (AOD). Both are sensitive to the initial injection height and to the aging of the volcanic ash shaped by heterogeneous chemistry coupled with the ozone cycle. The paper explains the large differences in AOD for different injection scenarios, which could improve the estimate of the radiative forcing of volcanic eruptions.
Dirk Dienhart, Bettina Brendel, John N. Crowley, Philipp G. Eger, Hartwig Harder, Monica Martinez, Andrea Pozzer, Roland Rohloff, Jan Schuladen, Sebastian Tauer, David Walter, Jos Lelieveld, and Horst Fischer
Atmos. Chem. Phys., 23, 119–142, https://doi.org/10.5194/acp-23-119-2023, https://doi.org/10.5194/acp-23-119-2023, 2023
Short summary
Short summary
Formaldehyde and hydroperoxide measurements were performed in the marine boundary layer around the Arabian Peninsula and highlight the Suez Canal and Arabian (Persian) Gulf as a hotspot of photochemical air pollution. A comparison with the EMAC model shows that the formaldehyde results match within a factor of 2, while hydrogen peroxide was overestimated by more than a factor of 5, which revealed enhanced HOx (OH+HO2) radicals in the simulation and an underestimation of dry deposition velocites.
Mengze Li, Andrea Pozzer, Jos Lelieveld, and Jonathan Williams
Earth Syst. Sci. Data, 14, 4351–4364, https://doi.org/10.5194/essd-14-4351-2022, https://doi.org/10.5194/essd-14-4351-2022, 2022
Short summary
Short summary
We present a northern hemispheric airborne measurement dataset of atmospheric ethane, propane and methane and temporal trends for the time period 2006–2016 in the upper troposphere and lower stratosphere. The growth rates of ethane, methane, and propane in the upper troposphere are -2.24, 0.33, and -0.78 % yr-1, respectively, and in the lower stratosphere they are -3.27, 0.26, and -4.91 % yr-1, respectively, in 2006–2016.
Simon F. Reifenberg, Anna Martin, Matthias Kohl, Sara Bacer, Zaneta Hamryszczak, Ivan Tadic, Lenard Röder, Daniel J. Crowley, Horst Fischer, Katharina Kaiser, Johannes Schneider, Raphael Dörich, John N. Crowley, Laura Tomsche, Andreas Marsing, Christiane Voigt, Andreas Zahn, Christopher Pöhlker, Bruna A. Holanda, Ovid Krüger, Ulrich Pöschl, Mira Pöhlker, Patrick Jöckel, Marcel Dorf, Ulrich Schumann, Jonathan Williams, Birger Bohn, Joachim Curtius, Hardwig Harder, Hans Schlager, Jos Lelieveld, and Andrea Pozzer
Atmos. Chem. Phys., 22, 10901–10917, https://doi.org/10.5194/acp-22-10901-2022, https://doi.org/10.5194/acp-22-10901-2022, 2022
Short summary
Short summary
In this work we use a combination of observational data from an aircraft campaign and model results to investigate the effect of the European lockdown due to COVID-19 in spring 2020. Using model results, we show that the largest relative changes to the atmospheric composition caused by the reduced emissions are located in the upper troposphere around aircraft cruise altitude, while the largest absolute changes are present at the surface.
Zaneta T. Hamryszczak, Andrea Pozzer, Florian Obersteiner, Birger Bohn, Benedikt Steil, Jos Lelieveld, and Horst Fischer
Atmos. Chem. Phys., 22, 9483–9497, https://doi.org/10.5194/acp-22-9483-2022, https://doi.org/10.5194/acp-22-9483-2022, 2022
Short summary
Short summary
Hydrogen peroxide plays a pivotal role in the chemistry of the atmosphere. Together with organic hydroperoxides, it forms a reservoir for peroxy radicals, which are known to be the key contributors to the self-cleaning processes of the atmosphere. Hydroperoxides were measured over Europe during the BLUESKY campaign in May–June 2020. The paper gives an overview of the distribution of the species in the troposphere and investigates the impact of wet scavenging and deposition on the budget of H2O2.
Ovid O. Krüger, Bruna A. Holanda, Sourangsu Chowdhury, Andrea Pozzer, David Walter, Christopher Pöhlker, Maria Dolores Andrés Hernández, John P. Burrows, Christiane Voigt, Jos Lelieveld, Johannes Quaas, Ulrich Pöschl, and Mira L. Pöhlker
Atmos. Chem. Phys., 22, 8683–8699, https://doi.org/10.5194/acp-22-8683-2022, https://doi.org/10.5194/acp-22-8683-2022, 2022
Short summary
Short summary
The abrupt reduction in human activities during the first COVID-19 lockdown created unprecedented atmospheric conditions. We took the opportunity to quantify changes in black carbon (BC) as a major anthropogenic air pollutant. Therefore, we measured BC on board a research aircraft over Europe during the lockdown and compared the results to measurements from 2017. With model simulations we account for different weather conditions and find a lockdown-related decrease in BC of 41 %.
Dimitris Akritidis, Andrea Pozzer, Johannes Flemming, Antje Inness, Philippe Nédélec, and Prodromos Zanis
Atmos. Chem. Phys., 22, 6275–6289, https://doi.org/10.5194/acp-22-6275-2022, https://doi.org/10.5194/acp-22-6275-2022, 2022
Short summary
Short summary
We perform a process-oriented evaluation of Copernicus Atmosphere Monitoring Service (CAMS) reanalysis (CAMSRA) O3 over Europe using WOUDC (World Ozone and Ultraviolet Radiation Data Centre) ozonesondes and IAGOS (In-service Aircraft for a Global Observing System) aircraft measurements. Chemical data assimilation assists CAMSRA to reproduce the observed O3 increases in the troposphere during the examined folding events, but it mostly results in O3 overestimation in the upper troposphere.
Matthias Karl, Liisa Pirjola, Tiia Grönholm, Mona Kurppa, Srinivasan Anand, Xiaole Zhang, Andreas Held, Rolf Sander, Miikka Dal Maso, David Topping, Shuai Jiang, Leena Kangas, and Jaakko Kukkonen
Geosci. Model Dev., 15, 3969–4026, https://doi.org/10.5194/gmd-15-3969-2022, https://doi.org/10.5194/gmd-15-3969-2022, 2022
Short summary
Short summary
The community aerosol dynamics model MAFOR includes several advanced features: coupling with an up-to-date chemistry mechanism for volatile organic compounds, a revised Brownian coagulation kernel that takes into account the fractal geometry of soot particles, a multitude of nucleation parameterizations, size-resolved partitioning of semi-volatile inorganics, and a hybrid method for the formation of secondary organic aerosols within the framework of condensation and evaporation.
Clara M. Nussbaumer, Andrea Pozzer, Ivan Tadic, Lenard Röder, Florian Obersteiner, Hartwig Harder, Jos Lelieveld, and Horst Fischer
Atmos. Chem. Phys., 22, 6151–6165, https://doi.org/10.5194/acp-22-6151-2022, https://doi.org/10.5194/acp-22-6151-2022, 2022
Short summary
Short summary
The European COVID-19 lockdowns have significantly reduced the emission of primary pollutants such as NOx, which impacts the tropospheric photochemical processes and the abundance of O3. In this study, we present how the lockdowns have affected tropospheric trace gases and ozone production based on in situ observations and modeling simulations. We additionally show that the chemical regime shifted from a transition point to a NOx limitation in the upper troposphere.
Wenyu Sun, Matias Berasategui, Andrea Pozzer, Jos Lelieveld, and John N. Crowley
Atmos. Chem. Phys., 22, 4969–4984, https://doi.org/10.5194/acp-22-4969-2022, https://doi.org/10.5194/acp-22-4969-2022, 2022
Short summary
Short summary
The reaction between OH and SO2 is a termolecular process that in the atmosphere results in the formation of H2SO4 and thus aerosols. We present the first temperature- and pressure-dependent measurements of the rate coefficients in N2. This is also the first study to examine the effects of water vapour on the kinetics of this reaction. Our results indicate the rate coefficient is larger than that recommended by evaluation panels, with deviations of up to 30 % in some parts of the atmosphere.
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
Short summary
Short summary
A newly developed setup of the chemistry general circulation model EMAC (ECHAM5/MESSy for Atmospheric Chemistry) is evaluated here. A comprehensive organic degradation mechanism is used and coupled with a volatility base model.
The results show that the model reproduces most of the tracers and aerosols satisfactorily but shows discrepancies for oxygenated organic gases. It is also shown that this model configuration can be used for further research in atmospheric chemistry.
Guangjie Zheng, Hang Su, Siwen Wang, Andrea Pozzer, and Yafang Cheng
Atmos. Chem. Phys., 22, 47–63, https://doi.org/10.5194/acp-22-47-2022, https://doi.org/10.5194/acp-22-47-2022, 2022
Short summary
Short summary
The recently proposed multiphase buffer theory provides a framework to reconstruct long-term trends and spatial variations in aerosol pH, while non-ideality is a major limitation for its broad applications. Here we proposed a parameterization method to estimate the impact of non-ideality and validated it against long-term observations and global simulations. With this method, the multiphase buffer theory can reproduce well aerosol pH variations estimated by comprehensive thermodynamic models.
Vlassis A. Karydis, Alexandra P. Tsimpidi, Andrea Pozzer, and Jos Lelieveld
Atmos. Chem. Phys., 21, 14983–15001, https://doi.org/10.5194/acp-21-14983-2021, https://doi.org/10.5194/acp-21-14983-2021, 2021
Short summary
Short summary
Aerosol particle pH is well-buffered by alkaline compounds, notably NH3 and crustal elements. NH3 is found to supply remarkable buffering capacity on a global scale, from the polluted continents to the remote oceans. Potential future changes in agricultural NH3 must be accompanied by strong reductions of SO2 and NOx to avoid particles becoming highly acidic, with implications for human health (aerosol toxicity), ecosystems (acid deposition), clouds, and climate (aerosol hygroscopicity).
Andrea Pozzer
Geosci. Commun., 4, 453–460, https://doi.org/10.5194/gc-4-453-2021, https://doi.org/10.5194/gc-4-453-2021, 2021
Short summary
Short summary
In this paper we investigate the numbers of pages, references and references per page in open-access EGU journals. We showed that, while the number of references and number of pages have been constantly increasing in the period 2010–2020, the number of references per page did not change in the same period. Furthermore, all the journals showed a similar number of references per page, i.e. ~ 3.8 references per page.
Philipp G. Eger, Luc Vereecken, Rolf Sander, Jan Schuladen, Nicolas Sobanski, Horst Fischer, Einar Karu, Jonathan Williams, Ville Vakkari, Tuukka Petäjä, Jos Lelieveld, Andrea Pozzer, and John N. Crowley
Atmos. Chem. Phys., 21, 14333–14349, https://doi.org/10.5194/acp-21-14333-2021, https://doi.org/10.5194/acp-21-14333-2021, 2021
Short summary
Short summary
We determine the impact of pyruvic acid photolysis on the formation of acetaldehyde and peroxy radicals during summer and autumn in the Finnish boreal forest using a data-constrained box model. Our results are dependent on the chosen scenario in which the overall quantum yield and the photolysis products are varied. We highlight that pyruvic acid photolysis can be an important contributor to acetaldehyde and peroxy radical formation in remote, forested regions.
Cited articles
Alvanos, M. and Christoudias, T.: GPU-accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model (version 2.52), Geosci. Model Dev., 10, 3679–3693, https://doi.org/10.5194/gmd-10-3679-2017, 2017. a
Alvarez, D.: JUWELS Cluster and Booster: Exascale Pathfinder with Modular Supercomputing Architecture at Juelich Supercomputing Centre, Journal of Large-Scale Research Facilities, 7, 183, https://doi.org/10.17815/jlsrf-7-183, 2021. a
Astitha, M., Lelieveld, J., Abdel Kader, M., Pozzer, A., and de Meij, A.: Parameterization of dust emissions in the global atmospheric chemistry-climate model EMAC: impact of nudging and soil properties, Atmos. Chem. Phys., 12, 11057–11083, https://doi.org/10.5194/acp-12-11057-2012, 2012. a
Burkholder, J. B. , Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., and Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, p. 1610, http://jpldataeval.jpl.nasa.gov (last access: 31 May 2024), 2019. a
Cabrera-Perez, D., Taraborrelli, D., Sander, R., and Pozzer, A.: Global atmospheric budget of simple monocyclic aromatic compounds, Atmos. Chem. Phys., 16, 6931–6947, https://doi.org/10.5194/acp-16-6931-2016, 2016. a
Christou, M., Christoudias, T., Morillo, J., Alvarez, D., and Merx, H.: Earth system modelling on system-level heterogeneous architectures: EMAC (version 2.42) on the Dynamical Exascale Entry Platform (DEEP), Geosci. Model Dev., 9, 3483–3491, https://doi.org/10.5194/gmd-9-3483-2016, 2016. a, b, c
Christoudias, T., Kirfel, T., Kerkweg, A., Taraborrelli, D., Moulard, G.-E., Raffin, E., Azizi, V., van den Oord, G., and van Werkhoven, B.: GPU Optimizations for Atmospheric Chemical Kinetics, in: The International Conference on High Performance Computing in Asia-Pacific Region, HPC Asia 2021, Association for Computing Machinery, New York, NY, USA, ISBN 978-1-4503-8842-9, 136–138, https://doi.org/10.1145/3432261.3439863, 2021. a
Crippa, M., Guizzardi, D., Muntean, M., Schaaf, E., Dentener, F., van Aardenne, J. A., Monni, S., Doering, U., Olivier, J. G. J., Pagliari, V., and Janssens-Maenhout, G.: Gridded emissions of air pollutants for the period 1970–2012 within EDGAR v4.3.2, Earth Syst. Sci. Data, 10, 1987–2013, https://doi.org/10.5194/essd-10-1987-2018, 2018. a, b
Deckert, R., Jöckel, P., Grewe, V., Gottschaldt, K.-D., and Hoor, P.: A quasi chemistry-transport model mode for EMAC, Geosci. Model Dev., 4, 195–206, https://doi.org/10.5194/gmd-4-195-2011, 2011. a
Deuflhard, P. and Bornemann, F.: [Band] 2 Gewöhnliche Differentialgleichungen, De Gruyter, ISBN 978-3-11-020357-8, https://doi.org/10.1515/9783110203578, 2008. a
Dreger, R.: CAABA/MECCA model output for evaluating optimized step size control in Rosenbrock solvers for stiff ODEs, Zenodo [data set], https://doi.org/10.5281/zenodo.13828706, 2024.
Guenther, A. B., Jiang, X., Heald, C. L., Sakulyanontvittaya, T., Duhl, T., Emmons, L. K., and Wang, X.: The Model of Emissions of Gases and Aerosols from Nature version 2.1 (MEGAN2.1): an extended and updated framework for modeling biogenic emissions, Geosci. Model Dev., 5, 1471–1492, https://doi.org/10.5194/gmd-5-1471-2012, 2012. a
Hairer, E. and Wanner, G.: Solving Ordinary Differential Equations II, vol. 14, Springer Series in Computational Mathematics, Springer, Berlin, Heidelberg, ISBN 978-3-642-05220-0, https://doi.org/10.1007/978-3-642-05221-7, 1996. a
Hens, K., Novelli, A., Martinez, M., Auld, J., Axinte, R., Bohn, B., Fischer, H., Keronen, P., Kubistin, D., Nölscher, A. C., Oswald, R., Paasonen, P., Petäjä, T., Regelin, E., Sander, R., Sinha, V., Sipilä, M., Taraborrelli, D., Tatum Ernest, C., Williams, J., Lelieveld, J., and Harder, H.: Observation and modelling of HOx radicals in a boreal forest, Atmos. Chem. Phys., 14, 8723–8747, https://doi.org/10.5194/acp-14-8723-2014, 2014. a
Huang, Y., Ling, Z. H., Lee, S. C., Ho, S. S. H., Cao, J. J., Blake, D. R., Cheng, Y., Lai, S. C., Ho, K. F., Gao, Y., Cui, L., and Louie, P. K. K.: Characterization of volatile organic compounds at a roadside environment in Hong Kong: An investigation of influences after air pollution control strategies, Atmos. Environ., 122, 809–818, https://doi.org/10.1016/j.atmosenv.2015.09.036, 2015. a
IEEE: IEEE Standard for Floating-Point Arithmetic, IEEE Std 754-2019 (Revision of IEEE 754-2008), 84 pp., https://doi.org/10.1109/IEEESTD.2019.8766229, 2019. a
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. a, b
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. a
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, 4617–4632, https://doi.org/10.5194/acp-6-4617-2006, 2006. a
Kerkweg, A., Sander, R., Tost, H., Jöckel, P., and Lelieveld, J.: Technical Note: Simulation of detailed aerosol chemistry on the global scale using MECCA-AERO, Atmos. Chem. Phys., 7, 2973–2985, https://doi.org/10.5194/acp-7-2973-2007, 2007. a, b, c
Kerkweg, A., Jöckel, P., Pozzer, A., Tost, H., Sander, R., Schulz, M., Stier, P., Vignati, E., Wilson, J., and Lelieveld, J.: Consistent simulation of bromine chemistry from the marine boundary layer to the stratosphere – Part 1: Model description, sea salt aerosols and pH, Atmos. Chem. Phys., 8, 5899–5917, https://doi.org/10.5194/acp-8-5899-2008, 2008. a
Lin, H., Long, M. S., Sander, R., Sandu, A., Yantosca, R. M., Estrada, L. A., Shen, L., and Jacob, D. J.: An Adaptive Auto-Reduction Solver for Speeding Up Integration of Chemical Kinetics in Atmospheric Chemistry Models: Implementation and Evaluation in the Kinetic Pre-Processor (KPP) Version 3.0.0, J. Adv. Model. Earth Sy., 15, e2022MS003293, https://doi.org/10.1029/2022MS003293, 2023. a
Mallik, C., Tomsche, L., Bourtsoukidis, E., Crowley, J. N., Derstroff, B., Fischer, H., Hafermann, S., Hüser, I., Javed, U., Keßel, S., Lelieveld, J., Martinez, M., Meusel, H., Novelli, A., Phillips, G. J., Pozzer, A., Reiffs, A., Sander, R., Taraborrelli, D., Sauvage, C., Schuladen, J., Su, H., Williams, J., and Harder, H.: Oxidation processes in the eastern Mediterranean atmosphere: evidence from the modelling of HOx measurements over Cyprus, Atmos. Chem. Phys., 18, 10825–10847, https://doi.org/10.5194/acp-18-10825-2018, 2018. a
Novelli, A., Vereecken, L., Bohn, B., Dorn, H.-P., Gkatzelis, G. I., Hofzumahaus, A., Holland, F., Reimer, D., Rohrer, F., Rosanka, S., Taraborrelli, D., Tillmann, R., Wegener, R., Yu, Z., Kiendler-Scharr, A., Wahner, A., and Fuchs, H.: Importance of isomerization reactions for OH radical regeneration from the photo-oxidation of isoprene investigated in the atmospheric simulation chamber SAPHIR, Atmos. Chem. Phys., 20, 3333–3355, https://doi.org/10.5194/acp-20-3333-2020, 2020. a
Nölscher, A. C., Butler, T., Auld, J., Veres, P., Muñoz, A., Taraborrelli, D., Vereecken, L., Lelieveld, J., and Williams, J.: Using total OH reactivity to assess isoprene photooxidation via measurement and model, Atmos. Environ., 89, 453–463, https://doi.org/10.1016/j.atmosenv.2014.02.024, 2014. a
Pozzer, A., Reifenberg, S. F., Kumar, V., Franco, B., Kohl, M., Taraborrelli, D., Gromov, S., Ehrhart, S., Jöckel, P., Sander, R., Fall, V., Rosanka, S., Karydis, V., Akritidis, D., Emmerichs, T., Crippa, M., Guizzardi, D., Kaiser, J. W., Clarisse, L., Kiendler-Scharr, A., Tost, H., and Tsimpidi, A.: Simulation of organics in the atmosphere: evaluation of EMACv2.54 with the Mainz Organic Mechanism (MOM) coupled to the ORACLE (v1.0) submodel, Geosci. Model Dev., 15, 2673–2710, https://doi.org/10.5194/gmd-15-2673-2022, 2022. a, b
Pringle, K. J., Tost, H., Message, S., Steil, B., Giannadaki, D., Nenes, A., Fountoukis, C., Stier, P., Vignati, E., and Lelieveld, J.: Description and evaluation of GMXe: a new aerosol submodel for global simulations (v1), Geosci. Model Dev., 3, 391–412, https://doi.org/10.5194/gmd-3-391-2010, 2010. a
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. a
Rosanka, S., Sander, R., Franco, B., Wespes, C., Wahner, A., and Taraborrelli, D.: Oxidation of low-molecular-weight organic compounds in cloud droplets: global impact on tropospheric oxidants, Atmos. Chem. Phys., 21, 9909–9930, https://doi.org/10.5194/acp-21-9909-2021, 2021a. a, b
Rosanka, S., Sander, R., Wahner, A., and Taraborrelli, D.: Oxidation of low-molecular-weight organic compounds in cloud droplets: development of the Jülich Aqueous-phase Mechanism of Organic Chemistry (JAMOC) in CAABA/MECCA (version 4.5.0), Geosci. Model Dev., 14, 4103–4115, https://doi.org/10.5194/gmd-14-4103-2021, 2021b. a, b
Rosanka, S., Tost, H., Sander, R., Jöckel, P., Kerkweg, A., and Taraborrelli, D.: How non-equilibrium aerosol chemistry impacts particle acidity: the GMXe AERosol CHEMistry (GMXe–AERCHEM, v1.0) sub-submodel of MESSy, Geosci. Model Dev., 17, 2597–2615, https://doi.org/10.5194/gmd-17-2597-2024, 2024. a, b, c, d, e
Sander, R.: Modeling Atmospheric Chemistry: Interactions between Gas-Phase Species and Liquid Cloud/Aerosol Particles, Surv. Geophys., 20, 1–31, https://doi.org/10.1023/A:1006501706704, 1999. a
Sander, R., Baumgaertner, A., Cabrera-Perez, D., Frank, F., Gromov, S., Grooß, J.-U., Harder, H., Huijnen, V., Jöckel, P., Karydis, V. A., Niemeyer, K. E., Pozzer, A., Riede, H., Schultz, M. G., Taraborrelli, D., and Tauer, S.: The community atmospheric chemistry box model CAABA/MECCA-4.0, Geosci. Model Dev., 12, 1365–1385, https://doi.org/10.5194/gmd-12-1365-2019, 2019. a, b, c, d
Sandu, A. and Sander, R.: Technical note: Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1, Atmos. Chem. Phys., 6, 187–195, https://doi.org/10.5194/acp-6-187-2006, 2006. a, b
Sandu, A., Verwer, J. G., Blom, J. G., Spee, E. J., Carmichael, G. R., and Potra, F. A.: Benchmarking stiff ode solvers for atmospheric chemistry problems II: Rosenbrock solvers, Atmos. Environ., 31, 3459–3472, https://doi.org/10.1016/S1352-2310(97)83212-8, 1997a. a, b, c
Shampine, L. F. and Witt, A.: A simple step size selection algorithm for ODE codes, J. Comput. Appl. Math., 58, 345–354, https://doi.org/10.1016/0377-0427(94)00007-N, 1995. a
Spijker, M. N.: Stiffness in numerical initial-value problems, J. Comput. Appl. Math., 72, 393–406, https://doi.org/10.1016/0377-0427(96)00009-X, 1996. a
Taraborrelli, D., Lawrence, M. G., Butler, T. M., Sander, R., and Lelieveld, J.: Mainz Isoprene Mechanism 2 (MIM2): an isoprene oxidation mechanism for regional and global atmospheric modelling, Atmos. Chem. Phys., 9, 2751–2777, https://doi.org/10.5194/acp-9-2751-2009, 2009. a
Taraborrelli, D., Lawrence, M. G., Crowley, J. N., Dillon, T. J., Gromov, S., Groß, C. B. M., Vereecken, L., and Lelieveld, J.: Hydroxyl radical buffered by isoprene oxidation over tropical forests, Nat. Geosci., 5, 190–193, https://doi.org/10.1038/ngeo1405, 2012. a
Taraborrelli, D., Cabrera-Perez, D., Bacer, S., Gromov, S., Lelieveld, J., Sander, R., and Pozzer, A.: Influence of aromatics on tropospheric gas-phase composition, Atmos. Chem. Phys., 21, 2615–2636, https://doi.org/10.5194/acp-21-2615-2021, 2021. a
The MESSy Consortium: The Modular Earth Submodel System, Zenodo [code], https://doi.org/10.5281/zenodo.13768443, 2024. a
Thörnig, P.: JURECA: Data Centric and Booster Modules implementing the Modular Supercomputing Architecture at Jülich Supercomputing Centre, Journal of Large-Scale Research Facilities, 7, 182, https://doi.org/10.17815/jlsrf-7-182, 2021. a
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. a
Turanyi, T., Tomlin, A. S., and Pilling, M. J.: On the error of the quasi-steady-state approximation, J. Phys. Chem., 97, 163–172, https://doi.org/10.1021/j100103a028, 1993. a, b
Vogt, R., Crutzen, P. J., and Sander, R.: A mechanism for halogen release from sea-salt aerosol in the remote marine boundary layer, Nature, 383, 327–330, https://doi.org/10.1038/383327a0, 1996. a
Wallington, T. J., Ammann, M., Cox, R. A., Crowley, J. N., Herrmann, H., Jenkin, M. E., McNeill, V. F., Mellouki, A., Rossi, M. J., and Troe, J.: IUPAC Task group on atmospheric chemical kinetic data evaluation: Evaluated kinetic data, AERIS, http://iupac.pole-ether.fr (last access: 31 May 2024), 2018. a
Watts, H. A.: Starting step size for an ODE solver, J. Comput. Appl. Math., 9, 177–191, https://doi.org/10.1016/0377-0427(83)90040-7, 1983. a
Wiser, F., Place, B. K., Sen, S., Pye, H. O. T., Yang, B., Westervelt, D. M., Henze, D. K., Fiore, A. M., and McNeill, V. F.: AMORE-Isoprene v1.0: a new reduced mechanism for gas-phase isoprene oxidation, Geosci. Model Dev., 16, 1801–1821, https://doi.org/10.5194/gmd-16-1801-2023, 2023. a
Zhang, H., Linford, J. C., Sandu, A., and Sander, R.: Chemical Mechanism Solvers in Air Quality Models, Atmosphere, 2, 510–532, https://doi.org/10.3390/atmos2030510, 2011. a, b, c
Short summary
Model simulations are essential for understanding the interactions between atmospheric composition and weather. However, models including chemistry are very slow. Hence, any computation speedup of such models is important for understanding the role of atmospheric chemistry within the Earth system. In this study we analyzed and optimized the time step for chemistry calculations. Our results show that atmospheric models could be run notably faster without any loss in accuracy.
Model simulations are essential for understanding the interactions between atmospheric...
