Articles | Volume 17, issue 6
https://doi.org/10.5194/gmd-17-2197-2024
© Author(s) 2024. 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-17-2197-2024
© Author(s) 2024. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Development and technical paper
| 
19 Mar 2024
Development and technical paper |
| 19 Mar 2024
| 19 Mar 2024
HETerogeneous vectorized or Parallel (HETPv1.0): an updated inorganic heterogeneous chemistry solver for the metastable-state NH4+–Na+–Ca2+–K+–Mg2+–SO42−–NO3−–Cl−–H2O system based on ISORROPIA II
Air Quality Modelling and Integration Section, Air Quality Research Division, Atmospheric Science and Technology Directorate, Environment and Climate Change Canada, 4905 Dufferin Street, Toronto, Ontario, M3H 5T4, Canada
Paul A. Makar
CORRESPONDING AUTHOR
Air Quality Modelling and Integration Section, Air Quality Research Division, Atmospheric Science and Technology Directorate, Environment and Climate Change Canada, 4905 Dufferin Street, Toronto, Ontario, M3H 5T4, Canada
Colin J. Lee
Air Quality Modelling and Integration Section, Air Quality Research Division, Atmospheric Science and Technology Directorate, Environment and Climate Change Canada, 4905 Dufferin Street, Toronto, Ontario, M3H 5T4, Canada
Related authors
Stefan J. Miller and Mark Gordon
Atmos. Meas. Tech., 15, 6563–6584, https://doi.org/10.5194/amt-15-6563-2022, https://doi.org/10.5194/amt-15-6563-2022, 2022
Short summary
Short summary
This research investigates the measurement of atmospheric turbulence using a low-cost instrumented car that travels at near-highway speeds and is impacted by upwind obstructions and other on-road traffic. We show that our car design can successfully measure the mean flow and atmospheric turbulence near the surface. We outline a technique to isolate and remove the effects of sporadic passing traffic from car-measured velocity variances and discuss potential measurement uncertainties.
Debora Griffin, Colin Hempel, Chris McLinden, Shailesh Kumar Kharol, Colin Lee, Andre Fogal, Christopher Sioris, Mark Shephard, and Yuan You
EGUsphere, https://doi.org/10.5194/egusphere-2025-1681, https://doi.org/10.5194/egusphere-2025-1681, 2025
This preprint is open for discussion and under review for Atmospheric Measurement Techniques (AMT).
Short summary
Short summary
Surface NO2 concentrations are obtained across North America using satellite data and machine learning, and compared to traditional approaches to determine surface NO2 from satellite observations.
Ioannis Kioutsioukis, Christian Hogrefe, Paul A. Makar, Ummugulsun Alyuz, Jessy O. Bash, Roberto Bellasio, Roberto Bianconi, Tim Buttler, Olivia E. Clifton, Philippe Cheung, Alma Hodzic, Richard Kranenburg, Aurelia Lupascu, Kester Momoh, Juan Luis Perez-Camaño, John Pleim, Young-Hee Ryu, Robero San Jose, Donna Schwede, Ranjeet Sokhi, and Stefano Galmarini
EGUsphere, https://doi.org/10.5194/egusphere-2025-1091, https://doi.org/10.5194/egusphere-2025-1091, 2025
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
Short summary
Short summary
Deposition is a key in air quality modelling. An evaluation of the AQMEII4 models is performed prior to analysing the different deposition schemes in relation to the LULC used. Such analysis is unprecedented. Among the results, LULC masks have to be harmonised and up-to-date information used in place of outdated and too course masks. Alternatively LULC masks should be evaluated and intercom pared when multiple model results are analysed.
Paul A. Makar, Philip Cheung, Christian Hogrefe, Ayodeji Akingunola, Ummugulsum Alyuz, Jesse O. Bash, Michael D. Bell, Roberto Bellasio, Roberto Bianconi, Tim Butler, Hazel Cathcart, Olivia E. Clifton, Alma Hodzic, Ioannis Kioutsioukis, Richard Kranenburg, Aurelia Lupascu, Jason A. Lynch, Kester Momoh, Juan L. Perez-Camanyo, Jonathan Pleim, Young-Hee Ryu, Roberto San Jose, Donna Schwede, Thomas Scheuschner, Mark W. Shephard, Ranjeet S. Sokhi, and Stefano Galmarini
Atmos. Chem. Phys., 25, 3049–3107, https://doi.org/10.5194/acp-25-3049-2025, https://doi.org/10.5194/acp-25-3049-2025, 2025
Short summary
Short summary
The large range of sulfur and nitrogen deposition estimates from air quality models results in a large range of predicted impacts. We used models and deposition diagnostics to identify the processes controlling atmospheric sulfur and nitrogen deposition variability. Controlling factors included the uptake of gases and aerosols by hydrometeors, aerosol inorganic chemistry, particle dry deposition, ammonia bidirectional fluxes, gas deposition via plant cuticles and soil, and land use data.
Sepehr Fathi, Paul Makar, Wanmin Gong, Junhua Zhang, Katherine Hayden, and Mark Gordon
Atmos. Chem. Phys., 25, 2385–2405, https://doi.org/10.5194/acp-25-2385-2025, https://doi.org/10.5194/acp-25-2385-2025, 2025
Short summary
Short summary
Our study explores the influence of water phase changes in plumes from industrial sources on atmospheric dispersion of emitted pollutants and air quality. Employing PRISM (Plume-Rise-Iterative-Stratified-Moist), a new method, we found that considering these effects significantly improves predictions of pollutant dispersion. This insight enhances our understanding of environmental impacts, enabling more accurate air quality modelling and fostering more effective pollution management strategies.
Dane Blanchard, Mark Gordon, Duc Huy Dang, Paul Andrew Makar, and Julian Aherne
Atmos. Chem. Phys., 25, 2423–2442, https://doi.org/10.5194/acp-25-2423-2025, https://doi.org/10.5194/acp-25-2423-2025, 2025
Short summary
Short summary
This study offers the first known evaluation of water-soluble brown carbon aerosols in the Athabasca oil sands region (AOSR), Canada. Fluorescence spectroscopy analysis of aerosol samples from five regional sites (collected during the summer of 2021) identified oil sands operations as a measurable brown carbon source. Industrial aerosol emissions were unlikely to impact regional radiative forcing. These findings show that fluorescence spectroscopy can be used to monitor brown carbon in the AOSR.
Christian Hogrefe, Stefano Galmarini, Paul A. Makar, Ioannis Kioutsioukis, Olivia E. Clifton, Ummugulsum Alyuz, Jesse O. Bash, Roberto Bellasio, Roberto Bianconi, Tim Butler, Philip Cheung, Alma Hodzic, Richard Kranenburg, Aurelia Lupascu, Kester Momoh, Juan Luis Perez-Camanyo, Jonathan E. Pleim, Young-Hee Ryu, Roberto San Jose, Martijn Schaap, Donna B. Schwede, and Ranjeet Sokhi
EGUsphere, https://doi.org/10.5194/egusphere-2025-225, https://doi.org/10.5194/egusphere-2025-225, 2025
Short summary
Short summary
Performed under the umbrella of the fourth phase of the Air Quality Model Evaluation International Initiative (AQMEII4), this study applies AQMEII4 diagnostic tools to better characterize how dry deposition removes pollutants from the atmosphere in regional-scale models. The results also strongly suggest that improvement and harmonization of the representation of land use in these models would serve the community in their future development efforts.
Hazel Cathcart, Julian Aherne, Michael D. Moran, Verica Savic-Jovcic, Paul A. Makar, and Amanda Cole
Biogeosciences, 22, 535–554, https://doi.org/10.5194/bg-22-535-2025, https://doi.org/10.5194/bg-22-535-2025, 2025
Short summary
Short summary
Deposition from sulfur and nitrogen pollution can harm ecosystems, and recovery from this type of pollution can take decades or longer. To identify risk to Canadian soils, we created maps showing sensitivity to sulfur and nitrogen pollution. Results show that some ecosystems are at risk from acid and nutrient nitrogen deposition: 10 % of protected areas are receiving acid deposition beyond their damage threshold, and 70 % may be receiving nitrogen deposition that could cause biodiversity loss.
Kerry Anderson, Jack Chen, Peter Englefield, Debora Griffin, Paul A. Makar, and Dan Thompson
Geosci. Model Dev., 17, 7713–7749, https://doi.org/10.5194/gmd-17-7713-2024, https://doi.org/10.5194/gmd-17-7713-2024, 2024
Short summary
Short summary
The Global Forest Fire Emissions Prediction System (GFFEPS) is a model that predicts smoke and carbon emissions from wildland fires. The model calculates emissions from the ground up based on satellite-detected fires, modelled weather and fire characteristics. Unlike other global models, GFFEPS uses daily weather conditions to capture changing burning conditions on a day-to-day basis. GFFEPS produced lower carbon emissions due to the changing weather not captured by the other models.
Debora Griffin, Jack Chen, Kerry Anderson, Paul Makar, Chris A. McLinden, Enrico Dammers, and Andre Fogal
Atmos. Chem. Phys., 24, 10159–10186, https://doi.org/10.5194/acp-24-10159-2024, https://doi.org/10.5194/acp-24-10159-2024, 2024
Short summary
Short summary
Satellite-derived CO emissions provide new insights into the understanding of global CO emission rates from wildfires. We use TROPOMI satellite data to create a global inventory database of wildfire CO emissions. These satellite-derived wildfire emissions are used for the evaluation and improvement of existing fire emission inventories and to examine how the wildfire CO emissions have changed over the past 2 decades.
Roya Ghahreman, Wanmin Gong, Paul A. Makar, Alexandru Lupu, Amanda Cole, Kulbir Banwait, Colin Lee, and Ayodeji Akingunola
Geosci. Model Dev., 17, 685–707, https://doi.org/10.5194/gmd-17-685-2024, https://doi.org/10.5194/gmd-17-685-2024, 2024
Short summary
Short summary
The article explores the impact of different representations of below-cloud scavenging on model biases. A new scavenging scheme and precipitation-phase partitioning improve the model's performance, with better SO42- scavenging and wet deposition of NO3- and NH4+.
Colin J. Lee, Paul A. Makar, and Joana Soares
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-185, https://doi.org/10.5194/gmd-2023-185, 2023
Publication in GMD not foreseen
Short summary
Short summary
Clustering is an analysis technique for finding similarities within datasets. We present a new implementation of the hierarchical clustering algorithm that is able to process much larger datasets than was previously possible, by spreading the program out over many connected computers in a high-performance computing system. We show airshed maps of a high-resolution regional model output domain, and find related air pollution profiles at monitoring stations separated by thousands of kilometers.
Xuanyi Zhang, Mark Gordon, Paul A. Makar, Timothy Jiang, Jonathan Davies, and David Tarasick
Atmos. Chem. Phys., 23, 13647–13664, https://doi.org/10.5194/acp-23-13647-2023, https://doi.org/10.5194/acp-23-13647-2023, 2023
Short summary
Short summary
Measurements of ozone in the atmosphere were made in a forest downwind of oil sands mining and production facilities in northern Alberta. These measurements show that the emissions of other pollutants from oil sands production and processing reduce the amount of ozone in the forest. By using an atmospheric model combined with measurements, we find that the rate at which ozone is absorbed by the forest is lower than typical rates from similar measurements in other forests.
Olivia E. Clifton, Donna Schwede, Christian Hogrefe, Jesse O. Bash, Sam Bland, Philip Cheung, Mhairi Coyle, Lisa Emberson, Johannes Flemming, Erick Fredj, Stefano Galmarini, Laurens Ganzeveld, Orestis Gazetas, Ignacio Goded, Christopher D. Holmes, László Horváth, Vincent Huijnen, Qian Li, Paul A. Makar, Ivan Mammarella, Giovanni Manca, J. William Munger, Juan L. Pérez-Camanyo, Jonathan Pleim, Limei Ran, Roberto San Jose, Sam J. Silva, Ralf Staebler, Shihan Sun, Amos P. K. Tai, Eran Tas, Timo Vesala, Tamás Weidinger, Zhiyong Wu, and Leiming Zhang
Atmos. Chem. Phys., 23, 9911–9961, https://doi.org/10.5194/acp-23-9911-2023, https://doi.org/10.5194/acp-23-9911-2023, 2023
Short summary
Short summary
A primary sink of air pollutants is dry deposition. Dry deposition estimates differ across the models used to simulate atmospheric chemistry. Here, we introduce an effort to examine dry deposition schemes from atmospheric chemistry models. We provide our approach’s rationale, document the schemes, and describe datasets used to drive and evaluate the schemes. We also launch the analysis of results by evaluating against observations and identifying the processes leading to model–model differences.
Mark Gordon, Dane Blanchard, Timothy Jiang, Paul A. Makar, Ralf M. Staebler, Julian Aherne, Cris Mihele, and Xuanyi Zhang
Atmos. Chem. Phys., 23, 7241–7255, https://doi.org/10.5194/acp-23-7241-2023, https://doi.org/10.5194/acp-23-7241-2023, 2023
Short summary
Short summary
Measurements of the gas sulfur dioxide (SO2) were made in a forest downwind of oil sands mining and production facilities in northern Alberta. These measurements tell us the rate at which SO2 is absorbed by the forest. The measured rate is much higher than what is currently used by air quality models, which is supported by a previous study in this region. This suggests that SO2 may have a much shorter lifetime in the atmosphere at this location than currently predicted by models.
Timothy Jiang, Mark Gordon, Paul A. Makar, Ralf M. Staebler, and Michael Wheeler
Atmos. Chem. Phys., 23, 4361–4372, https://doi.org/10.5194/acp-23-4361-2023, https://doi.org/10.5194/acp-23-4361-2023, 2023
Short summary
Short summary
Measurements of submicron aerosols (particles smaller than 1 / 1000 of a millimeter) were made in a forest downwind of oil sands mining and production facilities in northern Alberta. These measurements tell us how quickly aerosols are absorbed by the forest (known as deposition rate) and how the deposition rate depends on the size of the aerosol. The measurements show good agreement with a parameterization developed from a recent study for deposition of aerosols to a similar pine forest.
Stefan J. Miller and Mark Gordon
Atmos. Meas. Tech., 15, 6563–6584, https://doi.org/10.5194/amt-15-6563-2022, https://doi.org/10.5194/amt-15-6563-2022, 2022
Short summary
Short summary
This research investigates the measurement of atmospheric turbulence using a low-cost instrumented car that travels at near-highway speeds and is impacted by upwind obstructions and other on-road traffic. We show that our car design can successfully measure the mean flow and atmospheric turbulence near the surface. We outline a technique to isolate and remove the effects of sporadic passing traffic from car-measured velocity variances and discuss potential measurement uncertainties.
Mahtab Majdzadeh, Craig A. Stroud, Christopher Sioris, Paul A. Makar, Ayodeji Akingunola, Chris McLinden, Xiaoyi Zhao, Michael D. Moran, Ihab Abboud, and Jack Chen
Geosci. Model Dev., 15, 219–249, https://doi.org/10.5194/gmd-15-219-2022, https://doi.org/10.5194/gmd-15-219-2022, 2022
Short summary
Short summary
A new lookup table for aerosol optical properties based on a Mie scattering code was calculated and adopted within an improved version of the photolysis module in the GEM-MACH in-line chemical transport model. The modified version of the photolysis module makes use of online interactive aerosol feedback and applies core-shell parameterizations to the black carbon absorption efficiency based on Bond et al. (2006) to the size bins with black carbon mass fraction of less than 40 %.
Debora Griffin, Chris A. McLinden, Enrico Dammers, Cristen Adams, Chelsea E. Stockwell, Carsten Warneke, Ilann Bourgeois, Jeff Peischl, Thomas B. Ryerson, Kyle J. Zarzana, Jake P. Rowe, Rainer Volkamer, Christoph Knote, Natalie Kille, Theodore K. Koenig, Christopher F. Lee, Drew Rollins, Pamela S. Rickly, Jack Chen, Lukas Fehr, Adam Bourassa, Doug Degenstein, Katherine Hayden, Cristian Mihele, Sumi N. Wren, John Liggio, Ayodeji Akingunola, and Paul Makar
Atmos. Meas. Tech., 14, 7929–7957, https://doi.org/10.5194/amt-14-7929-2021, https://doi.org/10.5194/amt-14-7929-2021, 2021
Short summary
Short summary
Satellite-derived NOx emissions from biomass burning are estimated with TROPOMI observations. Two common emission estimation methods are applied, and sensitivity tests with model output were performed to determine the accuracy of these methods. The effect of smoke aerosols on TROPOMI NO2 columns is estimated and compared to aircraft observations from four different aircraft campaigns measuring biomass burning plumes in 2018 and 2019 in North America.
Stefano Galmarini, Paul Makar, Olivia E. Clifton, Christian Hogrefe, Jesse O. Bash, Roberto Bellasio, Roberto Bianconi, Johannes Bieser, Tim Butler, Jason Ducker, Johannes Flemming, Alma Hodzic, Christopher D. Holmes, Ioannis Kioutsioukis, Richard Kranenburg, Aurelia Lupascu, Juan Luis Perez-Camanyo, Jonathan Pleim, Young-Hee Ryu, Roberto San Jose, Donna Schwede, Sam Silva, and Ralf Wolke
Atmos. Chem. Phys., 21, 15663–15697, https://doi.org/10.5194/acp-21-15663-2021, https://doi.org/10.5194/acp-21-15663-2021, 2021
Short summary
Short summary
This technical note presents the research protocols for phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4). This initiative has three goals: (i) to define the state of wet and dry deposition in regional models, (ii) to evaluate how dry deposition influences air concentration and flux predictions, and (iii) to identify the causes for prediction differences. The evaluation compares LULC-specific dry deposition and effective conductances and fluxes.
Sepehr Fathi, Mark Gordon, Paul A. Makar, Ayodeji Akingunola, Andrea Darlington, John Liggio, Katherine Hayden, and Shao-Meng Li
Atmos. Chem. Phys., 21, 15461–15491, https://doi.org/10.5194/acp-21-15461-2021, https://doi.org/10.5194/acp-21-15461-2021, 2021
Short summary
Short summary
We have investigated the accuracy of aircraft-based mass balance methodologies through computer model simulations of the atmosphere and air quality at a regional high-resolution scale. We have defined new quantitative metrics to reduce emission retrieval uncertainty by evaluating top-down mass balance estimates against the known simulated meteorology and input emissions. We also recommend methodologies and flight strategies for improved retrievals in future aircraft-based studies.
Xinxin Ye, Pargoal Arab, Ravan Ahmadov, Eric James, Georg A. Grell, Bradley Pierce, Aditya Kumar, Paul Makar, Jack Chen, Didier Davignon, Greg R. Carmichael, Gonzalo Ferrada, Jeff McQueen, Jianping Huang, Rajesh Kumar, Louisa Emmons, Farren L. Herron-Thorpe, Mark Parrington, Richard Engelen, Vincent-Henri Peuch, Arlindo da Silva, Amber Soja, Emily Gargulinski, Elizabeth Wiggins, Johnathan W. Hair, Marta Fenn, Taylor Shingler, Shobha Kondragunta, Alexei Lyapustin, Yujie Wang, Brent Holben, David M. Giles, and Pablo E. Saide
Atmos. Chem. Phys., 21, 14427–14469, https://doi.org/10.5194/acp-21-14427-2021, https://doi.org/10.5194/acp-21-14427-2021, 2021
Short summary
Short summary
Wildfire smoke has crucial impacts on air quality, while uncertainties in the numerical forecasts remain significant. We present an evaluation of 12 real-time forecasting systems. Comparison of predicted smoke emissions suggests a large spread in magnitudes, with temporal patterns deviating from satellite detections. The performance for AOD and surface PM2.5 and their discrepancies highlighted the role of accurately represented spatiotemporal emission profiles in improving smoke forecasts.
Paul A. Makar, Craig Stroud, Ayodeji Akingunola, Junhua Zhang, Shuzhan Ren, Philip Cheung, and Qiong Zheng
Atmos. Chem. Phys., 21, 12291–12316, https://doi.org/10.5194/acp-21-12291-2021, https://doi.org/10.5194/acp-21-12291-2021, 2021
Short summary
Short summary
Vehicle pollutant emissions occur in an environment where upward transport can be enhanced due to the turbulence created by the vehicles as they move through the atmosphere. An approach for including these turbulence effects in regional air pollution forecast models has been derived from theoretical, observation, and higher-resolution modeling. The enhanced mixing, which occurs in the immediate vicinity of roadways, changes pollutant concentrations on the regional to continental scale.
Zhiyong Wu, Leiming Zhang, John T. Walker, Paul A. Makar, Judith A. Perlinger, and Xuemei Wang
Geosci. Model Dev., 14, 5093–5105, https://doi.org/10.5194/gmd-14-5093-2021, https://doi.org/10.5194/gmd-14-5093-2021, 2021
Short summary
Short summary
A community dry deposition algorithm for modeling the gaseous dry deposition process in chemistry transport models was extended to include an additional 12 oxidized volatile organic compounds and hydrogen cyanide based on their physicochemical properties and was then evaluated using field flux measurements over a mixed forest. This study provides a useful tool that is needed in chemistry transport models with increasing complexity for simulating an important atmospheric process.
Paul A. Makar, Ayodeji Akingunola, Jack Chen, Balbir Pabla, Wanmin Gong, Craig Stroud, Christopher Sioris, Kerry Anderson, Philip Cheung, Junhua Zhang, and Jason Milbrandt
Atmos. Chem. Phys., 21, 10557–10587, https://doi.org/10.5194/acp-21-10557-2021, https://doi.org/10.5194/acp-21-10557-2021, 2021
Short summary
Short summary
We have examined the effects of airborne particles on absorption and scattering of incoming sunlight by the particles themselves via cloud formation. We used an advanced, combined high-resolution weather forecast and chemical transport computer model, for western North America, and simulations with and without the connections between particles and weather enabled. Feedbacks improved weather and air pollution forecasts and changed cloud behaviour and forest-fire pollutant amount and height.
Katherine Hayden, Shao-Meng Li, Paul Makar, John Liggio, Samar G. Moussa, Ayodeji Akingunola, Robert McLaren, Ralf M. Staebler, Andrea Darlington, Jason O'Brien, Junhua Zhang, Mengistu Wolde, and Leiming Zhang
Atmos. Chem. Phys., 21, 8377–8392, https://doi.org/10.5194/acp-21-8377-2021, https://doi.org/10.5194/acp-21-8377-2021, 2021
Short summary
Short summary
We developed a method using aircraft measurements to determine lifetimes with respect to dry deposition for oxidized sulfur and nitrogen compounds over the boreal forest in Alberta, Canada. Atmospheric lifetimes were significantly shorter than derived from chemical transport models with differences related to modelled dry deposition velocities. The shorter lifetimes suggest models need to reassess dry deposition treatment and predictions of sulfur and nitrogen in the atmosphere and ecosystems.
Debora Griffin, Christopher Sioris, Jack Chen, Nolan Dickson, Andrew Kovachik, Martin de Graaf, Swadhin Nanda, Pepijn Veefkind, Enrico Dammers, Chris A. McLinden, Paul Makar, and Ayodeji Akingunola
Atmos. Meas. Tech., 13, 1427–1445, https://doi.org/10.5194/amt-13-1427-2020, https://doi.org/10.5194/amt-13-1427-2020, 2020
Short summary
Short summary
This study looks into validating the aerosol layer height product from the recently launched TROPOspheric Monitoring Instrument (TROPOMI) for forest fire plume through comparisons with two other satellite products, and interpreting differences due to the individual measurement techniques. These satellite observations are compared to predicted plume heights from Environment and Climate Change's air quality forecast model.
Cynthia H. Whaley, Elisabeth Galarneau, Paul A. Makar, Michael D. Moran, and Junhua Zhang
Atmos. Chem. Phys., 20, 2911–2925, https://doi.org/10.5194/acp-20-2911-2020, https://doi.org/10.5194/acp-20-2911-2020, 2020
Short summary
Short summary
Benzene and polycyclic aromatic compounds are toxic air pollutants and ubiquitous in the environment. Using a chemical transport model, we have determined the net impact of vehicle emissions on ambient concentrations of these species. Traffic emissions were found to be a significant fraction of ambient pollution in the densely populated modelled region of North America. Our simulations demonstrate the air quality benefits that would result from transitioning to a zero-emission vehicle fleet.
Matthew Russell, Amir Hakami, Paul A. Makar, Ayodeji Akingunola, Junhua Zhang, Michael D. Moran, and Qiong Zheng
Atmos. Chem. Phys., 19, 4393–4417, https://doi.org/10.5194/acp-19-4393-2019, https://doi.org/10.5194/acp-19-4393-2019, 2019
Short summary
Short summary
High-resolution air-quality forecast modeling results are compared for two different grid spacings for the Environment and Climate Change Canada GEM-MACH model. While the higher-resolution simulations have worse formal error scores, we show that the higher-resolution model nevertheless has the ability to better resolve plume maxima and has better performance when the evaluation occurs using new scoring metrics which operate on an equal-representative-area basis.
Cristen Adams, Chris A. McLinden, Mark W. Shephard, Nolan Dickson, Enrico Dammers, Jack Chen, Paul Makar, Karen E. Cady-Pereira, Naomi Tam, Shailesh K. Kharol, Lok N. Lamsal, and Nickolay A. Krotkov
Atmos. Chem. Phys., 19, 2577–2599, https://doi.org/10.5194/acp-19-2577-2019, https://doi.org/10.5194/acp-19-2577-2019, 2019
Short summary
Short summary
We estimated how much carbon monoxide, ammonia, and nitrogen oxides were emitted in the smoke from the Fort McMurray Horse River wildfire using satellite data and air quality models. The fire emitted amounts of carbon monoxide that were similar to anthropogenic (human-caused) emissions for all of Alberta over a full year. We also estimated large amounts of ammonia and nitrogen oxides emitted from the fire. These results can be used to evaluate the performance of air quality forecasting models.
Mark Gordon, Paul A. Makar, Ralf M. Staebler, Junhua Zhang, Ayodeji Akingunola, Wanmin Gong, and Shao-Meng Li
Atmos. Chem. Phys., 18, 14695–14714, https://doi.org/10.5194/acp-18-14695-2018, https://doi.org/10.5194/acp-18-14695-2018, 2018
Short summary
Short summary
This work uses aircraft-based measurements of smokestack plumes carried out in northern Alberta in 2013. These measurements are used to test equations used to predict how high in the air smokestack plumes rise. It is important to predict plume rise height accurately as it tells us how far downwind pollutants are carried and what air quality can be expected at the surface. We found that the equations that are typically used significantly underestimate the plume rise at this location.
Craig A. Stroud, Paul A. Makar, Junhua Zhang, Michael D. Moran, Ayodeji Akingunola, Shao-Meng Li, Amy Leithead, Katherine Hayden, and May Siu
Atmos. Chem. Phys., 18, 13531–13545, https://doi.org/10.5194/acp-18-13531-2018, https://doi.org/10.5194/acp-18-13531-2018, 2018
Short summary
Short summary
It is shown that using measurement-derived volatile organic compound (VOC) and organic aerosol (OA) emissions in the GEM-MACH air quality model provides better overall predictions compared to using bottom-up emission inventories. This work was done to better constrain the fugitive organic emissions from the Athabasca oil sands region, which are a challenge to estimate with bottom-up emission approaches. We use observations from the 2013 Joint Oil Sands Monitoring study.
Junhua Zhang, Michael D. Moran, Qiong Zheng, Paul A. Makar, Pegah Baratzadeh, George Marson, Peter Liu, and Shao-Meng Li
Atmos. Chem. Phys., 18, 10459–10481, https://doi.org/10.5194/acp-18-10459-2018, https://doi.org/10.5194/acp-18-10459-2018, 2018
Short summary
Short summary
This paper discusses the development of new synthesized emissions inventories and the generation of air quality model-ready emissions files for the Athabasca Oil Sands Region of Alberta, Canada, using multiple emissions inventories, continuous emissions monitoring data, and inferred emission rates based on aircraft measurements. Novel facility-specific gridded spatial surrogate fields were generated to allocate emissions spatially within each huge mining facility.
Paul A. Makar, Ayodeji Akingunola, Julian Aherne, Amanda S. Cole, Yayne-abeba Aklilu, Junhua Zhang, Isaac Wong, Katherine Hayden, Shao-Meng Li, Jane Kirk, Ken Scott, Michael D. Moran, Alain Robichaud, Hazel Cathcart, Pegah Baratzedah, Balbir Pabla, Philip Cheung, Qiong Zheng, and Dean S. Jeffries
Atmos. Chem. Phys., 18, 9897–9927, https://doi.org/10.5194/acp-18-9897-2018, https://doi.org/10.5194/acp-18-9897-2018, 2018
Short summary
Short summary
Complex computer model output was compared to and fused with observation data, to estimate potential damage due to acidifying precipitation for ecosystems in the Canadian provinces of Alberta and Saskatchewan. Estimated deposition was compared to the maximum no-damage ecosystem capacity for sulfur and/or nitrogen uptake; these critical loads were exceeded, for areas between 10 000 and 330 000 square kilometres, depending on ecosystem type: ecosystem damage will occur at 2013 emission levels.
Cynthia H. Whaley, Elisabeth Galarneau, Paul A. Makar, Ayodeji Akingunola, Wanmin Gong, Sylvie Gravel, Michael D. Moran, Craig Stroud, Junhua Zhang, and Qiong Zheng
Geosci. Model Dev., 11, 2609–2632, https://doi.org/10.5194/gmd-11-2609-2018, https://doi.org/10.5194/gmd-11-2609-2018, 2018
Short summary
Short summary
We present a new, high-resolution, North American model of PAHs and benzene, which are toxic air pollutants that cause a variety of negative health impacts. Our simulation in a densely populated region of Canada and the U.S. shows that the model is improved over a previous model. The new model is particularly refined regarding the gas–particle partitioning of these pollutants, which has impacts on deposition and inhalation. The simulation was sensitive to the selection of vehicle emissions.
Ayodeji Akingunola, Paul A. Makar, Junhua Zhang, Andrea Darlington, Shao-Meng Li, Mark Gordon, Michael D. Moran, and Qiong Zheng
Atmos. Chem. Phys., 18, 8667–8688, https://doi.org/10.5194/acp-18-8667-2018, https://doi.org/10.5194/acp-18-8667-2018, 2018
Short summary
Short summary
We examine the manner in which air-quality models simulate lofting of buoyant plumes of emissions from stacks (plume rise) and the impact of the level of detail in algorithms simulating particles' variation in size (particle size distribution). The most commonly used plume rise algorithm underestimates the height of plumes compared to observations, while a revised algorithm has much better performance. A 12-bin size distribution reduced the forecast 2-bin size distribution bias error by 32 %.
Joana Soares, Paul Andrew Makar, Yayne Aklilu, and Ayodeji Akingunola
Atmos. Chem. Phys., 18, 6543–6566, https://doi.org/10.5194/acp-18-6543-2018, https://doi.org/10.5194/acp-18-6543-2018, 2018
Short summary
Short summary
Grouping data on the basis of (dis)similarity can be used to assess the efficacy of monitoring networks. The data are cross-compared in terms of temporal variation and magnitude of concentrations, and sites are ranked according to their level of potential redundancy. The methodology can be applied to measurement data, helping to identify sites with different measuring technologies or data flaws, and to model output, generating maps of areas of spatial representativeness of a monitoring site.
Cynthia H. Whaley, Paul A. Makar, Mark W. Shephard, Leiming Zhang, Junhua Zhang, Qiong Zheng, Ayodeji Akingunola, Gregory R. Wentworth, Jennifer G. Murphy, Shailesh K. Kharol, and Karen E. Cady-Pereira
Atmos. Chem. Phys., 18, 2011–2034, https://doi.org/10.5194/acp-18-2011-2018, https://doi.org/10.5194/acp-18-2011-2018, 2018
Short summary
Short summary
Using a modified air quality forecasting model, we have found that a significant fraction (> 50 %) of ambient ammonia comes from re-emission from plants and soils in the broader Athabasca Oil Sands region and much of Alberta and Saskatchewan. We also found that about 20 % of ambient ammonia in Alberta and Saskatchewan came from forest fires in the summer of 2013. The addition of these two processes improved modelled ammonia, which was a motivating factor in undertaking this research.
M. W. Shephard, C. A. McLinden, K. E. Cady-Pereira, M. Luo, S. G. Moussa, A. Leithead, J. Liggio, R. M. Staebler, A. Akingunola, P. Makar, P. Lehr, J. Zhang, D. K. Henze, D. B. Millet, J. O. Bash, L. Zhu, K. C. Wells, S. L. Capps, S. Chaliyakunnel, M. Gordon, K. Hayden, J. R. Brook, M. Wolde, and S.-M. Li
Atmos. Meas. Tech., 8, 5189–5211, https://doi.org/10.5194/amt-8-5189-2015, https://doi.org/10.5194/amt-8-5189-2015, 2015
Short summary
Short summary
This study provides direct validations of Tropospheric Emission Spectrometer (TES) satellite retrieved profiles against coincident aircraft profiles of carbon monoxide, ammonia, methanol, and formic acid, all of which are of interest for air quality. The comparisons are performed over the Canadian oil sands region during an intensive field campaign in support of the Joint Canada-Alberta Implementation Plan for the Oil Sands Monitoring (JOSM). Initial model evaluations are also provided.
M. Gordon, A. Vlasenko, R. M. Staebler, C. Stroud, P. A. Makar, J. Liggio, S.-M. Li, and S. Brown
Atmos. Chem. Phys., 14, 9087–9097, https://doi.org/10.5194/acp-14-9087-2014, https://doi.org/10.5194/acp-14-9087-2014, 2014
P. A. Makar, R. Nissen, A. Teakles, J. Zhang, Q. Zheng, M. D. Moran, H. Yau, and C. diCenzo
Geosci. Model Dev., 7, 1001–1024, https://doi.org/10.5194/gmd-7-1001-2014, https://doi.org/10.5194/gmd-7-1001-2014, 2014
E. Galarneau, P. A. Makar, Q. Zheng, J. Narayan, J. Zhang, M. D. Moran, M. A. Bari, S. Pathela, A. Chen, and R. Chlumsky
Atmos. Chem. Phys., 14, 4065–4077, https://doi.org/10.5194/acp-14-4065-2014, https://doi.org/10.5194/acp-14-4065-2014, 2014
C. A. McLinden, V. Fioletov, K. F. Boersma, S. K. Kharol, N. Krotkov, L. Lamsal, P. A. Makar, R. V. Martin, J. P. Veefkind, and K. Yang
Atmos. Chem. Phys., 14, 3637–3656, https://doi.org/10.5194/acp-14-3637-2014, https://doi.org/10.5194/acp-14-3637-2014, 2014
J. R. Brook, P. A. Makar, D. M. L. Sills, K. L. Hayden, and R. McLaren
Atmos. Chem. Phys., 13, 10461–10482, https://doi.org/10.5194/acp-13-10461-2013, https://doi.org/10.5194/acp-13-10461-2013, 2013
C. R. Lonsdale, R. G. Stevens, C. A. Brock, P. A. Makar, E. M. Knipping, and J. R. Pierce
Atmos. Chem. Phys., 12, 11519–11531, https://doi.org/10.5194/acp-12-11519-2012, https://doi.org/10.5194/acp-12-11519-2012, 2012
Related subject area
Numerical methods
CLAQC v1.0 – Country Level Air Quality Calculator: an empirical modeling approach
Hydro-geomorphological modelling of leaky wooden dam efficacy from reach to catchment scale with CAESAR-Lisflood 1.9j
Enhancing single precision with quasi-double precision: achieving double-precision accuracy in the Model for Prediction Across Scales – Atmosphere (MPAS-A) version 8.2.1
Advances in land surface forecasting: a comparison of LSTM, gradient boosting, and feed-forward neural networks as prognostic state emulators in a case study with ecLand
Subgrid corrections for the linear inertial equations of a compound flood model – a case study using SFINCS 2.1.1 Dollerup release
Introducing Iterative Model Calibration (IMC) v1.0: a generalizable framework for numerical model calibration with a CAESAR-Lisflood case study
Development of a high-order global dynamical core using the discontinuous Galerkin method for an atmospheric large-eddy simulation (LES) and proposal of test cases: SCALE-DG v0.8.0
Optimized step size control within the Rosenbrock solvers for stiff chemical ODE systems in KPP version 2.2.3_rs4
A joint reconstruction and model selection approach for large-scale linear inverse modeling (msHyBR v2)
Assimilation of snow water equivalent from AMSR2 and IMS satellite data utilizing the local ensemble transform Kalman filter
The Paleochrono-1.1 probabilistic model to derive a common age model for several paleoclimatic sites using absolute and relative dating constraints
asQ: parallel-in-time finite element simulations using ParaDiag for geoscientific models and beyond
Explicit stochastic advection algorithms for the regional-scale particle-resolved atmospheric aerosol model WRF-PartMC (v1.0)
Potential based Thermodynamics with Consistent Conservative Cascade Transport for Implicit Large Eddy Simulation: PTerodaC3TILES version 1.0
The Measurement Error Proxy System Model: MEPSM v0.2
Numerical stabilization methods for level-set-based ice front migration
Modelling chemical advection during magma ascent
Consistent point data assimilation in Firedrake and Icepack
A computationally efficient parameterization of aerosol, cloud and precipitation pH for application at global and regional scale (EQSAM4Clim-v12)
Assessing the benefits of approximately exact step sizes for Picard and Newton solver in simulating ice flow (FEniCS-full-Stokes v.1.3.2)
Assessing effects of climate and technology uncertainties in large natural resource allocation problems
Isogeometric analysis of the lithosphere under topographic loading: Igalith v1.0.0
VISIR-2: ship weather routing in Python
Incremental analysis update (IAU) in the Model for Prediction Across Scales coupled with the Joint Effort for Data assimilation Integration (MPAS–JEDI 2.0.0)
Decision-making strategies implemented in SolFinder 1.0 to identify eco-efficient aircraft trajectories: application study in AirTraf 3.0
Developing meshing workflows in Gmsh v4.11 for the geologic uncertainty assessment of high-temperature aquifer thermal energy storage
Development and preliminary validation of a land surface image assimilation system based on the Common Land Model
NorSand4AI: a comprehensive triaxial test simulation database for NorSand constitutive model materials
ParticleDA.jl v.1.0: a distributed particle-filtering data assimilation package
Three-dimensional geological modelling of igneous intrusions in LoopStructural v1.5.10
Estimating volcanic ash emissions using retrieved satellite ash columns and inverse ash transport modeling using VolcanicAshInversion v1.2.1, within the operational eEMEP (emergency European Monitoring and Evaluation Programme) volcanic plume forecasting system (version rv4_17)
Accounting for uncertainties in forecasting tropical-cyclone-induced compound flooding
An automatic mesh generator for coupled 1D–2D hydrodynamic models
Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 1: Dust budget analyses and the impacts of a revised coupling scheme
Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes
jsmetrics v0.2.0: a Python package for metrics and algorithms used to identify or characterise atmospheric jet streams
P3D-BRNS v1.0.0: a three-dimensional, multiphase, multicomponent, pore-scale reactive transport modelling package for simulating biogeochemical processes in subsurface environments
MinVoellmy v1: a lightweight model for simulating rapid mass movements based on a modified Voellmy rheology
Scalable Feature Extraction and Tracking (SCAFET): a general framework for feature extraction from large climate data sets
Sweep interpolation: a cost-effective semi-Lagrangian scheme in the Global Environmental Multiscale model
CHONK 1.0: landscape evolution framework: cellular automata meets graph theory
Perspectives of physics-based machine learning strategies for geoscientific applications governed by partial differential equations
Calibration of absorbing boundary layers for geoacoustic wave modeling in pseudo-spectral time-domain methods
GeoINR 1.0: an implicit neural network approach to three-dimensional geological modelling
Parameterization and tuning of the Bay of Biscay Atlantis model v1
A comparison of Eulerian and Lagrangian methods for vertical particle transport in the water column
AutoQS v1: automatic parametrization of QuickSampling based on training images analysis
Implementation and application of ensemble optimal interpolation on an operational chemistry weather model for improving PM2.5 and visibility predictions
A dynamical core based on a discontinuous Galerkin method for higher-order finite-element sea ice modeling
GStatSim V1.0: a Python package for geostatistical interpolation and conditional simulation
Stefania Renna, Francesco Granella, Lara Aleluia Reis, and Paulina Schulz-Antipa
Geosci. Model Dev., 18, 2373–2408, https://doi.org/10.5194/gmd-18-2373-2025, https://doi.org/10.5194/gmd-18-2373-2025, 2025
Short summary
Short summary
The Country Level Air Quality Calculator (CLAQC) is a new fast modeling tool that predicts globally country-level monthly and annual concentrations of two major air pollutants, fine particulate matter (PM2.5) and tropospheric ozone (O3). It was designed to inform national and regional climate and pollution mitigation policies. It is easy to use and computationally efficient, allowing for the simulation of a large number of emission scenarios for policy assessments and optimization frameworks.
Joshua M. Wolstenholme, Christopher J. Skinner, David Milan, Robert E. Thomas, and Daniel R. Parsons
Geosci. Model Dev., 18, 1395–1411, https://doi.org/10.5194/gmd-18-1395-2025, https://doi.org/10.5194/gmd-18-1395-2025, 2025
Short summary
Short summary
Leaky wooden dams are a type of natural flood management intervention that aims to reduce flood risk downstream by temporarily holding back water during a storm event and releasing it afterwards. These structures alter the river hydrology, and therefore the geomorphology, yet often this is excluded from numerical models. Here we show that by not simulating geomorphology, we are currently underestimating the efficacy of these structures to reduce the flood peak and store water.
Jiayi Lai, Lanning Wang, Qizhong Wu, Yizhou Yang, and Fang Wang
Geosci. Model Dev., 18, 1089–1102, https://doi.org/10.5194/gmd-18-1089-2025, https://doi.org/10.5194/gmd-18-1089-2025, 2025
Short summary
Short summary
High-performance computing limitations often hinder numerical model development. Traditional models use double precision for accuracy, which is computationally expensive. Lower precision reduces costs but can introduce errors. The quasi-double-precision (QDP) algorithm helps mitigate these errors. This study applies the QDP algorithm to the Model for Prediction Across Scales – Atmosphere, showing reduced errors and computational time, making it an efficient solution for large-scale simulations.
Marieke Wesselkamp, Matthew Chantry, Ewan Pinnington, Margarita Choulga, Souhail Boussetta, Maria Kalweit, Joschka Bödecker, Carsten F. Dormann, Florian Pappenberger, and Gianpaolo Balsamo
Geosci. Model Dev., 18, 921–937, https://doi.org/10.5194/gmd-18-921-2025, https://doi.org/10.5194/gmd-18-921-2025, 2025
Short summary
Short summary
We compared spatiotemporal forecasts of three machine learning models that learned water and energy
states on the land surface from a physical model scheme. The forecasting models were developed with reanalysis data and simulations on a European scale and transferred to the globe. We found that all approaches deliver highly accurate approximations of the physical dynamic at long time horizons, implying their usefulness to advance land surface forecasting with synthetic data.
states on the land surface from a physical model scheme. The forecasting models were developed with reanalysis data and simulations on a European scale and transferred to the globe. We found that all approaches deliver highly accurate approximations of the physical dynamic at long time horizons, implying their usefulness to advance land surface forecasting with synthetic data.
Maarten van Ormondt, Tim Leijnse, Roel de Goede, Kees Nederhoff, and Ap van Dongeren
Geosci. Model Dev., 18, 843–861, https://doi.org/10.5194/gmd-18-843-2025, https://doi.org/10.5194/gmd-18-843-2025, 2025
Short summary
Short summary
Accurate flood risk assessments are crucial for storm protection. To achieve efficiency, computational costs must be minimized. This paper introduces a novel subgrid approach for linear inertial equations (LIEs) with bed level and friction variations, implemented in the Super-Fast INundation of CoastS (SFINCS) model. Pre-processed lookup tables enhance simulation precision with lower costs. Validations show significant accuracy improvement even at coarser resolutions.
Chayan Banerjee, Kien Nguyen, Clinton Fookes, Gregory Hancock, and Thomas Coulthard
Geosci. Model Dev., 18, 803–818, https://doi.org/10.5194/gmd-18-803-2025, https://doi.org/10.5194/gmd-18-803-2025, 2025
Short summary
Short summary
In geosciences, the reliance on numerical models necessitates the precise calibration of their parameters to effectively translate information from observed to unobserved settings. We introduce a generalizable framework for calibrating numerical models, with a case study of the geomorphological model CAESAR-Lisflood. This approach efficiently identifies the optimal set of parameters for a given numerical model, enabling retrospective and prospective analyses at various temporal resolutions.
Yuta Kawai and Hirofumi Tomita
Geosci. Model Dev., 18, 725–762, https://doi.org/10.5194/gmd-18-725-2025, https://doi.org/10.5194/gmd-18-725-2025, 2025
Short summary
Short summary
When considering future high-resolution atmospheric simulations with O(10–100 m) grid spacing, such as global large-eddy simulations, numerical errors with the conventional low-order dynamical cores can contaminate the effects of turbulent parameterization. To achieve high-order discretization, we developed a global atmospheric dynamical core using the discontinuous Galerkin method (DGM). By conducting several validation tests, we discussed the impact of a high-order DGM on atmospheric flows.
Raphael Dreger, Timo Kirfel, Andrea Pozzer, Simon Rosanka, Rolf Sander, and Domenico Taraborrelli
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2024-166, https://doi.org/10.5194/gmd-2024-166, 2025
Revised manuscript accepted for GMD
Short summary
Short summary
Model simulations are essentials 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 advancing the understanding of interactions within the Earth System. In this study we analysed and optimized the time stepping for chemistry calculations. Our results show that atmospheric chemistry models could be run notably faster without any loss in the accuracy.
Malena Sabaté Landman, Julianne Chung, Jiahua Jiang, Scot M. Miller, and Arvind K. Saibaba
Geosci. Model Dev., 17, 8853–8872, https://doi.org/10.5194/gmd-17-8853-2024, https://doi.org/10.5194/gmd-17-8853-2024, 2024
Short summary
Short summary
Making an informed decision about what prior information to incorporate or discard in an inverse model is important yet very challenging, as it is often not straightforward to distinguish between informative and non-informative variables. In this study, we develop a new approach for incorporating prior information in an inverse model using predictor variables, while simultaneously selecting the relevant predictor variables for the estimation of the unknown quantity of interest.
Joonlee Lee, Myong-In Lee, Sunlae Tak, Eunkyo Seo, and Yong-Keun Lee
Geosci. Model Dev., 17, 8799–8816, https://doi.org/10.5194/gmd-17-8799-2024, https://doi.org/10.5194/gmd-17-8799-2024, 2024
Short summary
Short summary
We developed an advanced snow water equivalent (SWE) data assimilation framework using satellite data based on a land surface model. The results of this study highlight the beneficial impact of data assimilation by effectively combining land surface model and satellite-derived data according to their relative uncertainty, thereby controlling not only transitional regions but also the regions with heavy snow accumulation that are difficult to detect by satellite.
Frédéric Parrenin, Marie Bouchet, Christo Buizert, Emilie Capron, Ellen Corrick, Russell Drysdale, Kenji Kawamura, Amaëlle Landais, Robert Mulvaney, Ikumi Oyabu, and Sune Olander Rasmussen
Geosci. Model Dev., 17, 8735–8750, https://doi.org/10.5194/gmd-17-8735-2024, https://doi.org/10.5194/gmd-17-8735-2024, 2024
Short summary
Short summary
The Paleochrono-1.1 probabilistic dating model allows users to derive a common and optimized chronology for several paleoclimatic sites from various archives (ice cores, speleothems, marine cores, lake cores, etc.). It combines prior sedimentation scenarios with chronological information such as dated horizons, dated intervals, stratigraphic links and (for ice cores) Δdepth observations. Paleochrono-1.1 is available under an open-source license.
Joshua Hope-Collins, Abdalaziz Hamdan, Werner Bauer, Lawrence Mitchell, and Colin Cotter
EGUsphere, https://doi.org/https://doi.org/10.48550/arXiv.2409.18792, https://doi.org/https://doi.org/10.48550/arXiv.2409.18792, 2024
Short summary
Short summary
Effectively using modern supercomputers requires massively parallel algorithms. Time-parallel algorithms calculate the system state (e.g. the atmosphere) at multiple times simultaneously and have exciting potential, but are tricky to implement and still require development. We have developed software to simplify implementing and testing the ParaDiag algorithm on supercomputers. We show that for some atmospheric problems it can enable faster or more accurate solutions than traditional techniques.
Jeffrey H. Curtis, Nicole Riemer, and Matthew West
Geosci. Model Dev., 17, 8399–8420, https://doi.org/10.5194/gmd-17-8399-2024, https://doi.org/10.5194/gmd-17-8399-2024, 2024
Short summary
Short summary
This paper introduces a numerical method for simulating particle-based aerosol transport in atmospheric models. We detail the various numerical properties of the advection order method and demonstrate its implementation in a 3D weather prediction model (WRF) for the first time. Particle-based techniques improve the accuracy of aerosol size and composition predictions, which are key for aerosol–cloud and aerosol–radiation interactions.
John Thuburn
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2024-153, https://doi.org/10.5194/gmd-2024-153, 2024
Revised manuscript accepted for GMD
Short summary
Short summary
A new computational fluid dynamics code for simulating the atmospheric boundary layer and convection is presented. Moist thermodynamics is formulated via thermodynamic potentials, avoiding inconsistencies that can be introduced with conventional approaches. Numerical methods typical of weather and climate models are used, with no explicit subgrid scheme. Results highlight some advantages (e.g., large time steps) and disadvantages (e.g., weak vertical fluxes near the surface) of this approach.
Matt J. Fischer
Geosci. Model Dev., 17, 6745–6760, https://doi.org/10.5194/gmd-17-6745-2024, https://doi.org/10.5194/gmd-17-6745-2024, 2024
Short summary
Short summary
In paleoclimate research, proxy system models (PSMs) model chemical or biological systems which receive environmental input and output (e.g., geochemical signals). The environmental inputs are rarely noiseless, which causes problems when calibrating multi-input PSMs. Here a PSM is developed which includes generalized noise in both model inputs and outputs and prior information. A quasi-Bayesian method enhances the stability of the solution of the Measurement Error Proxy System Model.
Gong Cheng, Mathieu Morlighem, and G. Hilmar Gudmundsson
Geosci. Model Dev., 17, 6227–6247, https://doi.org/10.5194/gmd-17-6227-2024, https://doi.org/10.5194/gmd-17-6227-2024, 2024
Short summary
Short summary
We conducted a comprehensive analysis of the stabilization and reinitialization techniques currently employed in ISSM and Úa for solving level-set equations, specifically those related to the dynamic representation of moving ice fronts within numerical ice sheet models. Our results demonstrate that the streamline upwind Petrov–Galerkin (SUPG) method outperforms the other approaches. We found that excessively frequent reinitialization can lead to exceptionally high errors in simulations.
Hugo Dominguez, Nicolas Riel, and Pierre Lanari
Geosci. Model Dev., 17, 6105–6122, https://doi.org/10.5194/gmd-17-6105-2024, https://doi.org/10.5194/gmd-17-6105-2024, 2024
Short summary
Short summary
Predicting the behaviour of magmatic systems is important for understanding Earth's matter and heat transport. Numerical modelling is a technique that can predict complex systems at different scales of space and time by solving equations using various techniques. This study tests four algorithms to find the best way to transport the melt composition. The "weighted essentially non-oscillatory" algorithm emerges as the best choice, minimising errors and preserving system mass well.
Reuben W. Nixon-Hill, Daniel Shapero, Colin J. Cotter, and David A. Ham
Geosci. Model Dev., 17, 5369–5386, https://doi.org/10.5194/gmd-17-5369-2024, https://doi.org/10.5194/gmd-17-5369-2024, 2024
Short summary
Short summary
Scientists often use models to study complex processes, like the movement of ice sheets, and compare them to measurements for estimating quantities that are hard to measure. We highlight an approach that ensures accurate results from point data sources (e.g. height measurements) by evaluating the numerical solution at true point locations. This method improves accuracy, aids communication between scientists, and is well-suited for integration with specialised software that automates processes.
Swen Metzger, Samuel Rémy, Jason E. Williams, Vincent Huijnen, and Johannes Flemming
Geosci. Model Dev., 17, 5009–5021, https://doi.org/10.5194/gmd-17-5009-2024, https://doi.org/10.5194/gmd-17-5009-2024, 2024
Short summary
Short summary
EQSAM4Clim has recently been revised to provide an accurate and efficient method for calculating the acidity of atmospheric particles. It is based on an analytical concept that is sufficiently fast and free of numerical noise, which makes it attractive for air quality forecasting. Version 12 allows the calculation of aerosol composition based on the gas–liquid–solid and the reduced gas–liquid partitioning with the associated water uptake for both cases, including the acidity of the aerosols.
Niko Schmidt, Angelika Humbert, and Thomas Slawig
Geosci. Model Dev., 17, 4943–4959, https://doi.org/10.5194/gmd-17-4943-2024, https://doi.org/10.5194/gmd-17-4943-2024, 2024
Short summary
Short summary
Future sea-level rise is of big significance for coastal regions. The melting and acceleration of glaciers plays a major role in sea-level change. Computer simulation of glaciers costs a lot of computational resources. In this publication, we test a new way of simulating glaciers. This approach produces the same results but has the advantage that it needs much less computation time. As simulations can be obtained with fewer computation resources, higher resolution and physics become affordable.
Jevgenijs Steinbuks, Yongyang Cai, Jonas Jaegermeyr, and Thomas W. Hertel
Geosci. Model Dev., 17, 4791–4819, https://doi.org/10.5194/gmd-17-4791-2024, https://doi.org/10.5194/gmd-17-4791-2024, 2024
Short summary
Short summary
This paper applies a cutting-edge numerical method, SCEQ, to show how uncertain climate change and technological progress affect the future utilization of the world's scarce land resources. The paper's key insight is to illustrate how much global cropland will expand when future crop yields are unknown. The study finds the range of outcomes for land use change to be smaller when using this novel method compared to existing deterministic models.
Rozan Rosandi, Yudi Rosandi, and Bernd Simeon
EGUsphere, https://doi.org/10.5194/egusphere-2024-1093, https://doi.org/10.5194/egusphere-2024-1093, 2024
Short summary
Short summary
We model Earth's lithosphere as a thin elastic shell and present numerical methods of isogeometric finite element analysis to simulate its deformation in isostatic equilibrium using technologies from computer-aided design. The simulations also serve as a basis for identifying parameters of the model that are most plausible to explain observed data. This research has been done to showcase the capabilities of isogeometric analysis in solving higher-order problems in geoscientific applications.
Gianandrea Mannarini, Mario Leonardo Salinas, Lorenzo Carelli, Nicola Petacco, and Josip Orović
Geosci. Model Dev., 17, 4355–4382, https://doi.org/10.5194/gmd-17-4355-2024, https://doi.org/10.5194/gmd-17-4355-2024, 2024
Short summary
Short summary
Ship weather routing has the potential to reduce CO2 emissions, but it currently lacks open and verifiable research. The Python-refactored VISIR-2 model considers currents, waves, and wind to optimise routes. The model was validated, and its computational performance is quasi-linear. For a ferry sailing in the Mediterranean Sea, VISIR-2 yields the largest percentage emission savings for upwind navigation. Given the vessel performance curve, the model is generalisable across various vessel types.
Soyoung Ha, Jonathan J. Guerrette, Ivette Hernández Baños, William C. Skamarock, and Michael G. Duda
Geosci. Model Dev., 17, 4199–4211, https://doi.org/10.5194/gmd-17-4199-2024, https://doi.org/10.5194/gmd-17-4199-2024, 2024
Short summary
Short summary
To mitigate the imbalances in the initial conditions, this study introduces our recent implementation of the incremental analysis update (IAU) in the Model for Prediction Across Scales – Atmospheric (MPAS-A) component coupled with the Joint Effort for Data assimilation Integration (JEDI) through the cycling system. A month-long cycling run demonstrates the successful implementation of the IAU capability in the MPAS–JEDI cycling system.
Federica Castino, Feijia Yin, Volker Grewe, Hiroshi Yamashita, Sigrun Matthes, Simone Dietmüller, Sabine Baumann, Manuel Soler, Abolfazl Simorgh, Maximilian Mendiguchia Meuser, Florian Linke, and Benjamin Lührs
Geosci. Model Dev., 17, 4031–4052, https://doi.org/10.5194/gmd-17-4031-2024, https://doi.org/10.5194/gmd-17-4031-2024, 2024
Short summary
Short summary
We introduce SolFinder 1.0, a decision-making tool to select trade-offs between different objective functions for optimal aircraft trajectories, including fuel use, flight time, NOx emissions, contrail distance, and climate impact. The module is included in the AirTraf 3.0 submodel and uses weather conditions simulated by the EMAC atmospheric model. This paper focuses on the ability of SolFinder to identify eco-efficient trajectories, reducing a flight's climate impact at limited cost penalties.
Ali Dashti, Jens C. Grimmer, Christophe Geuzaine, Florian Bauer, and Thomas Kohl
Geosci. Model Dev., 17, 3467–3485, https://doi.org/10.5194/gmd-17-3467-2024, https://doi.org/10.5194/gmd-17-3467-2024, 2024
Short summary
Short summary
This study developed new meshing workflows to enable the automatic generation of meshes that follow geological models. The workflow allows for importing several geological models as input for Gmsh and later exporting the same number of high-quality meshes. This way, geological uncertainty is directly included in the numerical simulations. This study evaluates the impact of the geological uncertainty on thermohydraulic performance of two reservoirs for high-temperature heat storage applications.
Wangbin Shen, Zhaohui Lin, Zhengkun Qin, and Juan Li
Geosci. Model Dev., 17, 3447–3465, https://doi.org/10.5194/gmd-17-3447-2024, https://doi.org/10.5194/gmd-17-3447-2024, 2024
Short summary
Short summary
In this study, a land surface image assimilation system capable of optimizing the spatial structure of the background field is constructed by introducing the curvelet analysis method and taking the similarity of image structure as a weak constraint. The findings demonstrate that the assimilation of surface soil moisture observation images effectively and reasonably enhances the spatial structure of soil moisture analysis field.
Luan Carlos de Sena Monteiro Ozelim, Michéle Dal Toé Casagrande, and André Luís Brasil Cavalcante
Geosci. Model Dev., 17, 3175–3197, https://doi.org/10.5194/gmd-17-3175-2024, https://doi.org/10.5194/gmd-17-3175-2024, 2024
Short summary
Short summary
The paper addresses synthetic dataset challenges in nonlinear constitutive modeling of soils, providing two datasets: one with 2000 soil types, 40 test conditions each (160 000 triaxial tests), and a second with 2048 soil types, 42 test conditions each (172 032 triaxial tests). Each dataset is a 4000×10 matrix applicable for multivariate forecasting and geotechnical simulations. In addition, a new Python code is introduced, empowering researchers to leverage Python packages for NorSand analyses.
Daniel Giles, Matthew M. Graham, Mosè Giordano, Tuomas Koskela, Alexandros Beskos, and Serge Guillas
Geosci. Model Dev., 17, 2427–2445, https://doi.org/10.5194/gmd-17-2427-2024, https://doi.org/10.5194/gmd-17-2427-2024, 2024
Short summary
Short summary
Digital twins of physical and human systems informed by real-time data are becoming ubiquitous across a wide range of settings. Progress for researchers is currently limited by a lack of tools to run these models effectively and efficiently. A key challenge is the optimal use of high-performance computing environments. The work presented here focuses on a developed open-source software platform which aims to improve this usage, with an emphasis placed on flexibility, efficiency, and scalability.
Fernanda Alvarado-Neves, Laurent Ailleres, Lachlan Grose, Alexander R. Cruden, and Robin Armit
Geosci. Model Dev., 17, 1975–1993, https://doi.org/10.5194/gmd-17-1975-2024, https://doi.org/10.5194/gmd-17-1975-2024, 2024
Short summary
Short summary
Previous work has demonstrated that adding geological knowledge to modelling methods creates more accurate and reliable models. Following this reasoning, we added constraints from magma emplacement mechanisms into existing modelling frameworks to improve the 3D characterisation of igneous intrusions. We tested the method on synthetic and real-world case studies, and the results show that our method can reproduce intrusion morphologies with no manual processing and using realistic datasets.
André R. Brodtkorb, Anna Benedictow, Heiko Klein, Arve Kylling, Agnes Nyiri, Alvaro Valdebenito, Espen Sollum, and Nina Kristiansen
Geosci. Model Dev., 17, 1957–1974, https://doi.org/10.5194/gmd-17-1957-2024, https://doi.org/10.5194/gmd-17-1957-2024, 2024
Short summary
Short summary
It is vital to know the extent and concentration of volcanic ash in the atmosphere during a volcanic eruption. Whilst satellite imagery may give an estimate of the ash right now (assuming no cloud coverage), we also need to know where it will be in the coming hours. This paper presents a method for estimating parameters for a volcanic eruption based on satellite observations of ash in the atmosphere. The software package is open source and applicable to similar inversion scenarios.
Kees Nederhoff, Maarten van Ormondt, Jay Veeramony, Ap van Dongeren, José Antonio Álvarez Antolínez, Tim Leijnse, and Dano Roelvink
Geosci. Model Dev., 17, 1789–1811, https://doi.org/10.5194/gmd-17-1789-2024, https://doi.org/10.5194/gmd-17-1789-2024, 2024
Short summary
Short summary
Forecasting tropical cyclones and their flooding impact is challenging. Our research introduces the Tropical Cyclone Forecasting Framework (TC-FF), enhancing cyclone predictions despite uncertainties. TC-FF generates global wind and flood scenarios, valuable even in data-limited regions. Applied to cases like Cyclone Idai, it showcases potential in bettering disaster preparation, marking progress in handling cyclone threats.
Younghun Kang and Ethan J. Kubatko
Geosci. Model Dev., 17, 1603–1625, https://doi.org/10.5194/gmd-17-1603-2024, https://doi.org/10.5194/gmd-17-1603-2024, 2024
Short summary
Short summary
Models used to simulate the flow of coastal and riverine waters, including flooding, require a geometric representation (or mesh) of geographic features that exhibit a range of disparate spatial scales from large, open waters to small, narrow channels. Representing these features in an accurate way without excessive computational overhead presents a challenge. Here, we develop an automatic mesh generation tool to help address this challenge. Our results demonstrate the efficacy of our approach.
Hui Wan, Kai Zhang, Christopher J. Vogl, Carol S. Woodward, Richard C. Easter, Philip J. Rasch, Yan Feng, and Hailong Wang
Geosci. Model Dev., 17, 1387–1407, https://doi.org/10.5194/gmd-17-1387-2024, https://doi.org/10.5194/gmd-17-1387-2024, 2024
Short summary
Short summary
Sophisticated numerical models of the Earth's atmosphere include representations of many physical and chemical processes. In numerical simulations, these processes need to be calculated in a certain sequence. This study reveals the weaknesses of the sequence of calculations used for aerosol processes in a global atmosphere model. A revision of the sequence is proposed and its impacts on the simulated global aerosol climatology are evaluated.
Christopher J. Vogl, Hui Wan, Carol S. Woodward, and Quan M. Bui
Geosci. Model Dev., 17, 1409–1428, https://doi.org/10.5194/gmd-17-1409-2024, https://doi.org/10.5194/gmd-17-1409-2024, 2024
Short summary
Short summary
Generally speaking, accurate climate simulation requires an accurate evolution of the underlying mathematical equations on large computers. The equations are typically formulated and evolved in process groups. Process coupling refers to how the evolution of each group is combined with that of other groups to evolve the full set of equations for the whole atmosphere. This work presents a mathematical framework to evaluate methods without the need to first implement the methods.
Tom Keel, Chris Brierley, and Tamsin Edwards
Geosci. Model Dev., 17, 1229–1247, https://doi.org/10.5194/gmd-17-1229-2024, https://doi.org/10.5194/gmd-17-1229-2024, 2024
Short summary
Short summary
Jet streams are an important control on surface weather as their speed and shape can modify the properties of weather systems. Establishing trends in the operation of jet streams may provide some indication of the future of weather in a warming world. Despite this, it has not been easy to establish trends, as many methods have been used to characterise them in data. We introduce a tool containing various implementations of jet stream statistics and algorithms that works in a standardised manner.
Amir Golparvar, Matthias Kästner, and Martin Thullner
Geosci. Model Dev., 17, 881–898, https://doi.org/10.5194/gmd-17-881-2024, https://doi.org/10.5194/gmd-17-881-2024, 2024
Short summary
Short summary
Coupled reaction transport modelling is an established and beneficial method for studying natural and synthetic porous material, with applications ranging from industrial processes to natural decompositions in terrestrial environments. Up to now, a framework that explicitly considers the porous structure (e.g. from µ-CT images) for modelling the transport of reactive species is missing. We presented a model that overcomes this limitation and represents a novel numerical simulation toolbox.
Stefan Hergarten
Geosci. Model Dev., 17, 781–794, https://doi.org/10.5194/gmd-17-781-2024, https://doi.org/10.5194/gmd-17-781-2024, 2024
Short summary
Short summary
The Voellmy rheology has been widely used for simulating snow and rock avalanches. Recently, a modified version of this rheology was proposed, which turned out to be able to predict the observed long runout of large rock avalanches theoretically. The software MinVoellmy presented here is the first numerical implementation of the modified rheology. It consists of MATLAB and Python classes, where simplicity and parsimony were the design goals.
Arjun Babu Nellikkattil, Danielle Lemmon, Travis Allen O'Brien, June-Yi Lee, and Jung-Eun Chu
Geosci. Model Dev., 17, 301–320, https://doi.org/10.5194/gmd-17-301-2024, https://doi.org/10.5194/gmd-17-301-2024, 2024
Short summary
Short summary
This study introduces a new computational framework called Scalable Feature Extraction and Tracking (SCAFET), designed to extract and track features in climate data. SCAFET stands out by using innovative shape-based metrics to identify features without relying on preconceived assumptions about the climate model or mean state. This approach allows more accurate comparisons between different models and scenarios.
Mohammad Mortezazadeh, Jean-François Cossette, Ashu Dastoor, Jean de Grandpré, Irena Ivanova, and Abdessamad Qaddouri
Geosci. Model Dev., 17, 335–346, https://doi.org/10.5194/gmd-17-335-2024, https://doi.org/10.5194/gmd-17-335-2024, 2024
Short summary
Short summary
The interpolation process is the most computationally expensive step of the semi-Lagrangian (SL) approach. In this paper we implement a new interpolation scheme into the semi-Lagrangian approach which has the same computational cost as a third-order polynomial scheme but with the accuracy of a fourth-order interpolation scheme. This improvement is achieved by using two third-order backward and forward polynomial interpolation schemes in two consecutive time steps.
Boris Gailleton, Luca C. Malatesta, Guillaume Cordonnier, and Jean Braun
Geosci. Model Dev., 17, 71–90, https://doi.org/10.5194/gmd-17-71-2024, https://doi.org/10.5194/gmd-17-71-2024, 2024
Short summary
Short summary
This contribution presents a new method to numerically explore the evolution of mountain ranges and surrounding areas. The method helps in monitoring with details on the timing and travel path of material eroded from the mountain ranges. It is particularly well suited to studies juxtaposing different domains – lakes or multiple rock types, for example – and enables the combination of different processes.
Denise Degen, Daniel Caviedes Voullième, Susanne Buiter, Harrie-Jan Hendricks Franssen, Harry Vereecken, Ana González-Nicolás, and Florian Wellmann
Geosci. Model Dev., 16, 7375–7409, https://doi.org/10.5194/gmd-16-7375-2023, https://doi.org/10.5194/gmd-16-7375-2023, 2023
Short summary
Short summary
In geosciences, we often use simulations based on physical laws. These simulations can be computationally expensive, which is a problem if simulations must be performed many times (e.g., to add error bounds). We show how a novel machine learning method helps to reduce simulation time. In comparison to other approaches, which typically only look at the output of a simulation, the method considers physical laws in the simulation itself. The method provides reliable results faster than standard.
Carlos Spa, Otilio Rojas, and Josep de la Puente
Geosci. Model Dev., 16, 7237–7252, https://doi.org/10.5194/gmd-16-7237-2023, https://doi.org/10.5194/gmd-16-7237-2023, 2023
Short summary
Short summary
This paper develops a calibration methodology of all absorbing techniques typically used by Fourier pseudo-spectral time-domain (PSTD) methods for geoacoustic wave simulations. The main contributions of the paper are (a) an implementation and quantitative comparison of all absorbing techniques available for PSTD methods through a simple and robust numerical experiment, and (b) a validation of these absorbing techniques in several 3-D seismic scenarios with gradual heterogeneity complexities.
Michael Hillier, Florian Wellmann, Eric A. de Kemp, Boyan Brodaric, Ernst Schetselaar, and Karine Bédard
Geosci. Model Dev., 16, 6987–7012, https://doi.org/10.5194/gmd-16-6987-2023, https://doi.org/10.5194/gmd-16-6987-2023, 2023
Short summary
Short summary
Neural networks can be used effectively to model three-dimensional geological structures from point data, sampling geological interfaces, units, and structural orientations. Existing neural network approaches for this type of modelling are advanced by the efficient incorporation of unconformities, new knowledge inputs, and improved data fitting techniques. These advances permit the modelling of more complex geology in diverse geological settings, different-sized areas, and various data regimes.
Ane Lopez de Gamiz-Zearra, Cecilie Hansen, Xavier Corrales, Iñaki Quincoces, Izaskun Preciado, and Eider Andonegi
EGUsphere, https://doi.org/10.5194/egusphere-2023-1368, https://doi.org/10.5194/egusphere-2023-1368, 2023
Short summary
Short summary
This paper describes the development of the first calibrated end-to-end Atlantis model for the Bay of Biscay that will help us improve the comprehension of the spatial functioning of the Bay of Biscay ecosystem and help establishing management measures of human activities. Our results highlighted the importance of lower trophic levels to the pelagic system and demonstrate the importance of having accurate and precise data for biological processes.
Tor Nordam, Ruben Kristiansen, Raymond Nepstad, Erik van Sebille, and Andy M. Booth
Geosci. Model Dev., 16, 5339–5363, https://doi.org/10.5194/gmd-16-5339-2023, https://doi.org/10.5194/gmd-16-5339-2023, 2023
Short summary
Short summary
We describe and compare two common methods, Eulerian and Lagrangian models, used to simulate the vertical transport of material in the ocean. They both solve the same transport problems but use different approaches for representing the underlying equations on the computer. The main focus of our study is on the numerical accuracy of the two approaches. Our results should be useful for other researchers creating or using these types of transport models.
Mathieu Gravey and Grégoire Mariethoz
Geosci. Model Dev., 16, 5265–5279, https://doi.org/10.5194/gmd-16-5265-2023, https://doi.org/10.5194/gmd-16-5265-2023, 2023
Short summary
Short summary
Multiple‐point geostatistics are widely used to simulate complex spatial structures based on a training image. The use of these methods relies on the possibility of finding optimal training images and parametrization of the simulation algorithms. Here, we propose finding an optimal set of parameters using only the training image as input. The main advantage of our approach is to remove the risk of overfitting an objective function.
Siting Li, Ping Wang, Hong Wang, Yue Peng, Zhaodong Liu, Wenjie Zhang, Hongli Liu, Yaqiang Wang, Huizheng Che, and Xiaoye Zhang
Geosci. Model Dev., 16, 4171–4191, https://doi.org/10.5194/gmd-16-4171-2023, https://doi.org/10.5194/gmd-16-4171-2023, 2023
Short summary
Short summary
Optimizing the initial state of atmospheric chemistry model input is one of the most essential methods to improve forecast accuracy. Considering the large computational load of the model, we introduce an ensemble optimal interpolation scheme (EnOI) for operational use and efficient updating of the initial fields of chemical components. The results suggest that EnOI provides a practical and cost-effective technique for improving the accuracy of chemical weather numerical forecasts.
Thomas Richter, Véronique Dansereau, Christian Lessig, and Piotr Minakowski
Geosci. Model Dev., 16, 3907–3926, https://doi.org/10.5194/gmd-16-3907-2023, https://doi.org/10.5194/gmd-16-3907-2023, 2023
Short summary
Short summary
Sea ice covers not only the pole regions but affects the weather and climate globally. For example, its white surface reflects more sunlight than land. The oceans around the poles are therefore kept cool, which affects the circulation in the oceans worldwide. Simulating the behavior and changes in sea ice on a computer is, however, very difficult. We propose a new computer simulation that better models how cracks in the ice change over time and show this by comparing to other simulations.
Emma J. MacKie, Michael Field, Lijing Wang, Zhen Yin, Nathan Schoedl, Matthew Hibbs, and Allan Zhang
Geosci. Model Dev., 16, 3765–3783, https://doi.org/10.5194/gmd-16-3765-2023, https://doi.org/10.5194/gmd-16-3765-2023, 2023
Short summary
Short summary
Earth scientists often have to fill in spatial gaps in measurements. This gap-filling or interpolation can be accomplished with geostatistical methods, where the statistical relationships between measurements are used to inform how these gaps should be filled. Despite the broad utility of these methods, there are few freely available geostatistical software applications. We present GStatSim, a Python package for performing different geostatistical interpolation methods.
Cited articles
Amundson, N. R., Caboussat, A., He, J. W., Martynenko, A. V., Savarin, V. B., Seinfeld, J. H., and Yoo, K. Y.: A new inorganic atmospheric aerosol phase equilibrium model (UHAERO), Atmos. Chem. Phys., 6, 975–992, https://doi.org/10.5194/acp-6-975-2006, 2006.
Anlauf, K., Li, S.-M., Leaitch, R., Brook, J., Hayden, K., Toom–Sauntry, D., and Wiebe, A.: Ionic composition and size characteristics of particles in the lower fraser valley: Pacific 2001 field study, Atmos. Environ., 40, 2662–2675, https://doi.org/10.1016/j.atmosenv.2005.12.027, 2006.
Ansari, A. S. and Pandis, S. N.: Prediction of multicomponent inorganic atmospheric aerosol behavior, Atmos. Environ., 33, 745–757, https://doi.org/10.1016/s1352-2310(98)00221-0, 1999a.
Ansari, A. S. and Pandis, S. N.: An analysis of four models predicting the partitioning of semivolatile inorganic aerosol components, Aerosol Sci. Technol., 31, 129–153, https://doi.org/10.1080/027868299304200, 1999b.
Atkinson, R. W., Mills, I. C., Walton, H. A., and Anderson, H. R.: Fine particle components and health – a systematic review and meta-analysis of epidemiological time series studies of Daily Mortality and hospital admissions, J. Expo. Sci. Env. Epid., 25, 208–214, https://doi.org/10.1038/jes.2014.63, 2014.
Bromley, L. A.: Thermodynamic properties of strong electrolytesin aqueous solutions, AIChE J., 19, 313–320, 1973.
Burden, R. L. and Faires, J. D.: Numerical analysis (9th ed.), Cengage Learing, Boston, MA, USA, 861 pp., ISBN 978-0-538-73351-9, 2011.
Capps, S. L., Henze, D. K., Hakami, A., Russell, A. G., and Nenes, A.: ANISORROPIA: the adjoint of the aerosol thermodynamic model ISORROPIA, Atmos. Chem. Phys., 12, 527–543, https://doi.org/10.5194/acp-12-527-2012, 2012.
Clegg, S. L. and Pitzer, K. S.: Thermodynamics of multicomponent, miscible, ionic solutions: Generalized equations for symmetrical electrolytes, J. Phys. Chem., 96, 3513–3520, https://doi.org/10.1021/j100187a061, 1992.
Community Modeling and Analysis System (CMAS, 2016): https://www.airqualitymodeling.org/index.php/CMAQv5.1_Isorropia, last access: 17 July 2023.
Denbigh, K.: The principles of chemical equilibrium, 4th edn., Cambridge University Press, Cambridge, 520 pp., ISBN 978-0521281508, 1981.
Fountoukis, C. and Nenes, A.: ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K+–Ca2+–Mg2+–NH
Fountoukis, C., Nenes, A., Sullivan, A., Weber, R., Van Reken, T., Fischer, M., Matías, E., Moya, M., Farmer, D., and Cohen, R. C.: Thermodynamic characterization of Mexico City aerosol during MILAGRO 2006, Atmos. Chem. Phys., 9, 2141–2156, https://doi.org/10.5194/acp-9-2141-2009, 2009.
GEOS-Chem 14.0.0, Zenodo [code], https://doi.org/10.5281/zenodo.7254288, 2022.
Harrison, R. M. and Pio, C. A.: Major ion composition and chemical associations of Inorganic Atmospheric Aerosols, Environ. Sci. Technol., 17, 169–174, https://doi.org/10.1021/es00109a009, 1983.
Heintzenberg, J.: Fine particles in the global troposphere a review, Tellus B, 41B, 149–160, https://doi.org/10.1111/j.1600-0889.1989.tb00132.x, 1989.
Hennigan, C. J., Izumi, J., Sullivan, A. P., Weber, R. J., and Nenes, A.: A critical evaluation of proxy methods used to estimate the acidity of atmospheric particles, Atmos. Chem. Phys., 15, 2775–2790, https://doi.org/10.5194/acp-15-2775-2015, 2015.
Irwin, J. G. and Williams, M. L.: Acid rain: Chemistry and transport, Environ. Pollut., 50, 29–59, https://doi.org/10.1016/0269-7491(88)90184-4, 1988.
Jacobson, M. Z.: Studying the effects of calcium and magnesium on size–distributed nitrate and ammonium with EQUISOLV II, Atmos. Environ., 33, 3635–3649, https://doi.org/10.1016/s1352-2310(99)00105-3, 1999.
Jacobson, M. Z.: Global direct radiative forcing due to multicomponent anthropogenic and natural aerosols. J. Geophys. Res.-Atmos., 106, 1551–1568, https://doi.org/10.1029/2000jd900514, 2001.
Kakavas, S., Pandis, S. N., and Nenes, A.: ISORROPIA–Lite: A comprehensive atmospheric aerosol thermodynamics module for Earth System Models, Tellus B, 74, 1, https://doi.org/10.16993/tellusb.33, 2022.
Kim, Y. P. and Seinfeld, J. H.: Atmospheric gas–aerosol equilibrium: III. Thermodynamics of crustal elements Ca2+, K+, and Mg2+, Aerosol Sci. Technol., 22, 93–110, https://doi.org/10.1080/02786829408959730, 1995.
Kim, Y. P., Seinfeld, J. H., and Saxena, P.: Atmospheric gas–aerosol equilibrium I. Thermodynamic model, Aerosol Sci. Technol., 19, 157–181, https://doi.org/10.1080/02786829308959628, 1993a.
Kim, Y. P., Seinfeld, J. H., and Saxena, P.: Atmospheric gas–aerosol equilibrium II. Analysis of common approximations and activity coefficient calculation methods, Aerosol Sci. Technol., 19, 182–198, https://doi.org/10.1080/02786829308959629, 1993b.
Kusik, C. L. and Meissner, H. P.: Electrolyte activity coefficients in inorganic processing, AIChE Symp. Series, 173, 14–20, 1978.
Lovett, G. M., Tear, T. H., Evers, D. C., Findlay, S. E. G., Cosby, B. J., Dunscomb, J. K., Driscoll, C. T., and Weathers, K. C: Effects of air pollution on ecosystems and biological diversity in the Eastern United States, Annals of the New York Academy of Sciences, 1162, 99–135, https://doi.org/10.1111/j.1749-6632.2009.04153.x, 2009.
Makar, P. A.: Fast use chemical numerics methods: the use of “vectorization by gridpoint”, in: Air Pollution III, Vol. 1, edited by: Moussiopoulos, H. N. and Brebbia, C. A., Computational Mechanics Publications, Southampton, 434 pp., 1995.
Makar, P. A., Wiebe, H. A., Staebler, R. M., Li, S. M., and Anlauf, K: Measurement and modeling of particle nitrate formation, J. Geophys. Res.-Atmos., 103, 13095–13110, https://doi.org/10.1029/98jd00978, 1998.
Makar, P. A., Bouchet, V. S., and Nenes, A.: Inorganic Chemistry calculations using HETV – a vectorized solver for the SO
Makar, P. A., Akingunola, A., Aherne, J., Cole, A. S., Aklilu, Y.-A., Zhang, J., Wong, I., Hayden, K., Li, S.-M., Kirk, J., Scott, K., Moran, M. D., Robichaud, A., Cathcart, H., Baratzedah, P., Pabla, B., Cheung, P., Zheng, Q., and Jeffries, D. S.: Estimates of exceedances of critical loads for acidifying deposition in Alberta and Saskatchewan, Atmos. Chem. Phys., 18, 9897–9927, https://doi.org/10.5194/acp-18-9897-2018, 2018.
Martin, S. T., Hung, H.-M., Park, R. J., Jacob, D. J., Spurr, R. J. D., Chance, K. V., and Chin, M.: Effects of the physical state of tropospheric ammonium-sulfate-nitrate particles on global aerosol direct radiative forcing, Atmos. Chem. Phys., 4, 183–214, https://doi.org/10.5194/acp-4-183-2004, 2004.
Meissner, H. P. and Peppas, N. A.: Activity coefficients – aqueous Solutions of polybasic acids and their salts, AIChE Journal, 19, 806–809, 1973.
Meng, Z., Seinfeld, J. H., Saxena, P., and Kim, Y. P.: Atmospheric gas–aerosol equilibrium: IV. Thermodynamics of carbonates, Aerosol Sci. Technol., 23, 131–154, https://doi.org/10.1080/02786829508965300, 1995.
Metzger, S., Mihalopoulos, N., and Lelieveld, J.: Importance of mineral cations and organics in gas-aerosol partitioning of reactive nitrogen compounds: case study based on MINOS results, Atmos. Chem. Phys., 6, 2549–2567, https://doi.org/10.5194/acp-6-2549-2006, 2006.
Miller, S.: HETP: An updated inorganic heterogeneous chemistry solver for metastable state based on ISORROPIA II, Zenodo [code], https://doi.org/10.5281/zenodo.8164704, 2024.
Nenes, A., Pandis, S. N., and Pilinis, C.: ISORROPIA: A New Thermodynamic Equilibrium Model for Multiphase Multicomponent Inorganic Aerosols, Aquat. Geochem., 4, 123–152, https://doi.org/10.1023/a:1009604003981, 1998.
Oliveira, I. F. and Takahashi, R. H.: An enhancement of the bisection method average performance preserving Minmax optimality, ACM Transactions on Mathematical Software, 47, 1–24, https://doi.org/10.1145/3423597, 2021.
Press, W. H., Teukolsky, S. A., Vetterling, W. T., Flannery B. P.,: Numerical Recipes The Art of Scientific Computing, 3rd edn., Cambridge University Press, Cambridge, UK, 1235 pp., ISBN 978-0-511-33555-6, 2007.
Pye, H. O., Liao, H., Wu, S., Mickley, L. J., Jacob, D. J., Henze, D. K., and Seinfeld, J. H.: Effect of changes in climate and emissions on future sulfate-nitrate-ammonium aerosol levels in the United States, J. Geophys. Res.-Atmos., 114, D01205, https://doi.org/10.1029/2008jd010701, 2009.
Pye, H. O. T., Nenes, A., Alexander, B., Ault, A. P., Barth, M. C., Clegg, S. L., Collett Jr., J. L., Fahey, K. M., Hennigan, C. J., Herrmann, H., Kanakidou, M., Kelly, J. T., Ku, I.-T., McNeill, V. F., Riemer, N., Schaefer, T., Shi, G., Tilgner, A., Walker, J. T., Wang, T., Weber, R., Xing, J., Zaveri, R. A., and Zuend, A.: The acidity of atmospheric particles and clouds, Atmos. Chem. Phys., 20, 4809–4888, https://doi.org/10.5194/acp-20-4809-2020, 2020.
Quan, J., Liu, Q., Li, X., Gao, Y., Jia, X., Sheng, J., and Liu, Y.: Effect of heterogeneous aqueous reactions on the secondary formation of inorganic aerosols during haze events, Atmos. Environ., 122, 306–312, https://doi.org/10.1016/j.atmosenv.2015.09.068, 2015.
Robinson R. A. and Stokes R. H.: Electrolyte solutions (revised 2nd ed.), Butterworths, London, 608 pp., ISBN 0486422259, 1965.
Rood, M. J., Shaw, M. A., Larson, T. V., and Covert, D. S.: Ubiquitous nature of ambient metastable aerosol, Nature, 337, 537–539, https://doi.org/10.1038/337537a0, 1989.
Saiz-Lopez, A., Plane, J. M., Baker, A. R., Carpenter, L. J., von Glasow, R., Gómez Martín, J. C., McFiggans, G., and Saunders, R. W.: Atmospheric chemistry of iodine, Chem. Rev., 112, 1773–1804, https://doi.org/10.1021/cr200029u, 2011.
Sander, R., Keene, W. C., Pszenny, A. A. P., Arimoto, R., Ayers, G. P., Baboukas, E., Cainey, J. M., Crutzen, P. J., Duce, R. A., Hönninger, G., Huebert, B. J., Maenhaut, W., Mihalopoulos, N., Turekian, V. C., and Van Dingenen, R.: Inorganic bromine in the marine boundary layer: a critical review, Atmos. Chem. Phys., 3, 1301–1336, https://doi.org/10.5194/acp-3-1301-2003, 2003.
Savoie, D. L. and Prospero, J. M.: Particle size distribution of nitrate and sulfate in the marine atmosphere, Geophys. Res. Lett., 9, 1207–1210, https://doi.org/10.1029/gl009i010p01207, 1982.
Schmale, J., Zieger, P., and Ekman, A. M.: Aerosols in current and future arctic climate, Nat. Clim. Change, 11, 95–105, https://doi.org/10.1038/s41558-020-00969-5, 2021.
Seinfeld, J. H. and Pandis, S. N.: Atmospheric Chemistry and physics: From air pollution to climate change, Wiley & Sons, 1152 pp., ISBN 978-1-118-94740-1, 2016.
Shaw, M. A. and Rood, M. J.: Measurement of the crystallization humidities of ambient aerosol particles, Atmos. Environ. A, 24, 1837–1841, https://doi.org/10.1016/0960-1686(90)90516-p, 1990.
Song, S., Gao, M., Xu, W., Shao, J., Shi, G., Wang, S., Wang, Y., Sun, Y., and McElroy, M. B.: Fine-particle pH for Beijing winter haze as inferred from different thermodynamic equilibrium models, Atmos. Chem. Phys., 18, 7423–7438, https://doi.org/10.5194/acp-18-7423-2018, 2018.
Spiegel, M. R., Lipschutz, S., and Liu, J.: Schaum's outlines – Mathematical Handbook of Formulas and Tables, 3rd Edn., The McGraw-Hill Companies, USA, 289 pp., ISBN 0-07-154856-4, 2009.
Tang, I. N., Fung, K. H., Imre, D. G., and Munkelwitz, H. R.: Phase transformation and metastability of hygroscopic microparticles, Aerosol Sci. Technol., 23, 443–453, https://doi.org/10.1080/02786829508965327, 1995.
United States Environmental Protection Agency (USEPA): CMAQ (Version 5.4), Zenodo [code], https://doi.org/10.5281/zenodo.7218076, 2022.
Wang, G., Wang, H., Yu, Y., Gao, S., Feng, J., Gao, S., and Wang, L.: Chemical characterization of water–soluble components of PM10 and PM2.5 atmospheric aerosols in five locations of Nanjing, China, Atmos. Environ., 37, 2893–2902, https://doi.org/10.1016/S1352-2310(03)00271-1, 2003.
Wang, K., Zhang, Y., Nenes, A., and Fountoukis, C.: Implementation of dust emission and chemistry into the Community Multiscale Air Quality modeling system and initial application to an Asian dust storm episode, Atmos. Chem. Phys., 12, 10209–10237, https://doi.org/10.5194/acp-12-10209-2012, 2012.
Wexler, A. S. and Clegg, S. L.: Atmospheric aerosol models for systems including the ions H+, NH
Zhang, Y., Seigneur, C., Seinfeld, J. H., Jacobson, M., Clegg, S. L., and Binkowski, F. S.: A comparative review of inorganic aerosol thermodynamic equilibrium modules: Similarities, differences, and their likely causes, Atmos. Environ., 34, 117–137, https://doi.org/10.1016/s1352-2310(99)00236-8, 2000.
Short summary
This work outlines a new solver written in Fortran to calculate the partitioning of metastable aerosols at thermodynamic equilibrium based on the forward algorithms of ISORROPIA II. The new code includes numerical improvements that decrease the computational speed (compared to ISORROPIA II) while improving the accuracy of the partitioning solution.
This work outlines a new solver written in Fortran to calculate the partitioning of metastable...
