Articles | Volume 9, issue 2
https://doi.org/10.5194/gmd-9-899-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/gmd-9-899-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Model description paper
| 
01 Mar 2016
Model description paper |
| 01 Mar 2016
UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations
David Topping
CORRESPONDING AUTHOR
National Centre for Atmospheric Science, Manchester, M13 9PL, UK
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
Mark Barley
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
Michael K. Bane
High End Compute, Manchester, M13 9PL, UK
Nicholas Higham
School of Mathematics, University of Manchester, Manchester, M13 9PL, UK
Bernard Aumont
LISA, UMR CNRS 7583, Universite Paris Est Creteil et Universite Paris Diderot, Creteil, France
Nicholas Dingle
Numerical Algorithms Group (NAG), Ltd Peter House Oxford Street, Manchester, M1 5AN, UK
Gordon McFiggans
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
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David Topping, David Watts, Hugh Coe, James Evans, Thomas J. Bannan, Douglas Lowe, Caroline Jay, and Jonathan W. Taylor
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Atmos. Chem. Phys., 20, 8293–8314, https://doi.org/10.5194/acp-20-8293-2020, https://doi.org/10.5194/acp-20-8293-2020, 2020
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The methods used to estimate the vapour pressures of compounds in the atmosphere typically perform poorly when applied to organic compounds found in the atmosphere. New measurements have been made and compared to previous experimental data and estimated values so that the limitations within the estimation methods can be identified and in the future be rectified.
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Parya Broomandi, Xueyu Geng, Weisi Guo, Jong Ryeol Kim, Alessio Pagani, and David Topping
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2019-342, https://doi.org/10.5194/gmd-2019-342, 2020
Revised manuscript not accepted
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As a result of our novel graph-based reduced modeling, we are able to represent high-dimensional knowledge into a causal inference and stability framework.
Kathryn Fowler, Paul Connolly, and David Topping
Atmos. Chem. Phys., 20, 683–698, https://doi.org/10.5194/acp-20-683-2020, https://doi.org/10.5194/acp-20-683-2020, 2020
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Observations of low–temperature cirrus clouds have found unexpectedly low ice crystal numbers and high supersaturations, suggesting an incomplete understanding of the freezing mechanisms under these conditions. The existence of viscous organic aerosol has offered alternative ice nucleation pathways, which have been observed in laboratory studies. We have developed the first cloud parcel model to investigate the effect of viscosity on ice nucleation.
Thomas J. Bannan, Michael Le Breton, Michael Priestley, Stephen D. Worrall, Asan Bacak, Nicholas A. Marsden, Archit Mehra, Julia Hammes, Mattias Hallquist, M. Rami Alfarra, Ulrich K. Krieger, Jonathan P. Reid, John Jayne, Wade Robinson, Gordon McFiggans, Hugh Coe, Carl J. Percival, and Dave Topping
Atmos. Meas. Tech., 12, 1429–1439, https://doi.org/10.5194/amt-12-1429-2019, https://doi.org/10.5194/amt-12-1429-2019, 2019
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The Filter Inlet for Gases and AEROsols (FIGAERO) is an inlet designed to be coupled with a high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS) and provides simultaneous molecular information relating to both the gas- and particle-phase samples. This method has been used to extract vapour pressures of compounds whilst giving quantitative concentrations in the particle phase. Here we detail an ideal set of benchmark compounds for characterization of the FIGAERO.
Elizabeth Forde, Martin Gallagher, Virginia Foot, Roland Sarda-Esteve, Ian Crawford, Paul Kaye, Warren Stanley, and David Topping
Atmos. Chem. Phys., 19, 1665–1684, https://doi.org/10.5194/acp-19-1665-2019, https://doi.org/10.5194/acp-19-1665-2019, 2019
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The abundance and diversity of airborne biological particles in different environments remains poorly constrained. Measurements of such particles were conducted at four sites in the United Kingdom, using real-time fluorescence instrumentation. Using local land cover types, sources of suspected particle types were identified and compared. Most sites exhibited a wet-discharged fungal spore dominance, with the exception of one site, which was inferred to be influenced by a local dairy farm.
Simon Ruske, David O. Topping, Virginia E. Foot, Andrew P. Morse, and Martin W. Gallagher
Atmos. Meas. Tech., 11, 6203–6230, https://doi.org/10.5194/amt-11-6203-2018, https://doi.org/10.5194/amt-11-6203-2018, 2018
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Pollen, bacteria and fungal spores are common in the environment, can have very important implications for public health and may influence the weather. Biological sensors potentially could be used to monitor quantities of these types of particles. However, it is important to transform the measurements from these instruments into counts of these biological particles. The paper tests a variety of approaches for achieving this aim on data collected in a laboratory.
Dawei Hu, David Topping, and Gordon McFiggans
Atmos. Chem. Phys., 18, 14925–14937, https://doi.org/10.5194/acp-18-14925-2018, https://doi.org/10.5194/acp-18-14925-2018, 2018
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Michael Le Breton, Yujue Wang, Åsa M. Hallquist, Ravi Kant Pathak, Jing Zheng, Yudong Yang, Dongjie Shang, Marianne Glasius, Thomas J. Bannan, Qianyun Liu, Chak K. Chan, Carl J. Percival, Wenfei Zhu, Shengrong Lou, David Topping, Yuchen Wang, Jianzhen Yu, Keding Lu, Song Guo, Min Hu, and Mattias Hallquist
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Stefano Decesari, Simona Kovarich, Manuela Pavan, Arianna Bassan, Andrea Ciacci, and David Topping
Atmos. Chem. Phys., 18, 2329–2340, https://doi.org/10.5194/acp-18-2329-2018, https://doi.org/10.5194/acp-18-2329-2018, 2018
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Kathryn Fowler, Paul J. Connolly, David O. Topping, and Simon O'Meara
Atmos. Chem. Phys., 18, 1629–1642, https://doi.org/10.5194/acp-18-1629-2018, https://doi.org/10.5194/acp-18-1629-2018, 2018
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This is the first time the Maxwell–Stefan framework has been applied to an atmospheric aerosol core–shell model and shows that there is a complex interplay between the viscous and solubility effects on aerosol composition. Understanding aerosol composition is essential to accurately model their interactions within atmospheric systems. We use simple binary systems to demonstrate how viscosity and solubility both play a role in affecting the rate of diffusion through aerosol particles.
Ulrich K. Krieger, Franziska Siegrist, Claudia Marcolli, Eva U. Emanuelsson, Freya M. Gøbel, Merete Bilde, Aleksandra Marsh, Jonathan P. Reid, Andrew J. Huisman, Ilona Riipinen, Noora Hyttinen, Nanna Myllys, Theo Kurtén, Thomas Bannan, Carl J. Percival, and David Topping
Atmos. Meas. Tech., 11, 49–63, https://doi.org/10.5194/amt-11-49-2018, https://doi.org/10.5194/amt-11-49-2018, 2018
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Vapor pressures of low-volatility organic molecules at atmospheric temperatures reported in the literature often differ by several orders of magnitude between measurement techniques. These discrepancies exceed the stated uncertainty of each technique, which is generally reported to be smaller than a factor of 2. We determined saturation vapor pressures for the homologous series of polyethylene glycols ranging in vapor pressure at 298 K from 1E−7 Pa to 5E−2 Pa as a reference set.
Simon O'Meara, David O. Topping, Rahul A. Zaveri, and Gordon McFiggans
Atmos. Chem. Phys., 17, 10477–10494, https://doi.org/10.5194/acp-17-10477-2017, https://doi.org/10.5194/acp-17-10477-2017, 2017
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To simulate particle-phase diffusion, an analytical expression is desired because it takes less calculation time than a differential equation. Here a correction is found for the analytical solution for when diffusivity is dependent on composition, thereby making it more widely applicable than before. Consequently, we are able to more realistically evaluate the rate limitation (if any) imposed by particle-phase diffusion on component partitioning between the gas and particle phase.
David O. Topping, James Allan, M. Rami Alfarra, and Bernard Aumont
Geosci. Model Dev., 10, 2365–2377, https://doi.org/10.5194/gmd-10-2365-2017, https://doi.org/10.5194/gmd-10-2365-2017, 2017
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Our ability to model the chemical and thermodynamic processes that lead to secondary organic aerosol (SOA) formation is thought to be hampered by the complexity of the system. In this proof of concept study, the ability to train supervised methods to predict electron impact ionisation (EI) mass spectra for the AMS is evaluated to facilitate improved model evaluation. The study demonstrates the use of a methodology that would be improved with more training data and data from simple mixed systems.
Simon Ruske, David O. Topping, Virginia E. Foot, Paul H. Kaye, Warren R. Stanley, Ian Crawford, Andrew P. Morse, and Martin W. Gallagher
Atmos. Meas. Tech., 10, 695–708, https://doi.org/10.5194/amt-10-695-2017, https://doi.org/10.5194/amt-10-695-2017, 2017
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Particles such as bacteria, pollen and fungal spores have important implications within the environment and public health sectors. Here we evaluate the performance of various different methods for distinguishing between these different types of particles using a new instrument. We demonstrate that there may be better alternatives to the currently used methods which can be further investigated in future research.
François Benduhn, Graham W. Mann, Kirsty J. Pringle, David O. Topping, Gordon McFiggans, and Kenneth S. Carslaw
Geosci. Model Dev., 9, 3875–3906, https://doi.org/10.5194/gmd-9-3875-2016, https://doi.org/10.5194/gmd-9-3875-2016, 2016
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We present a new mathematical formalism that serves to represent exchanges of inorganic matter between the atmosphere gas phase and the aerosol aqueous phase. In a global modelling framework, taking into account these processes may help represent many important features more accurately, such as the formation of cloud droplets or the radiative properties of the atmosphere. The formalism strives to keep an appropriate balance between accuracy and computation efficiency requirements.
Matthew Crooks, Paul Connolly, David Topping, and Gordon McFiggans
Geosci. Model Dev., 9, 3617–3637, https://doi.org/10.5194/gmd-9-3617-2016, https://doi.org/10.5194/gmd-9-3617-2016, 2016
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Semi-volatile compounds, like water, can exist in both vapour phases and condensed phases within a system. This paper presents a method of calculating the condensed and vapour phases of semi-volatile compounds at equilibrium, in particular, when the condensed mass occurs within particles of different sizes and chemical composition. The applications of interest to the authors are those of atmospheric importance such as cloud droplet formation and reflection or absorption of solar radiation.
Samuel Lowe, Daniel G. Partridge, David Topping, and Philip Stier
Atmos. Chem. Phys., 16, 10941–10963, https://doi.org/10.5194/acp-16-10941-2016, https://doi.org/10.5194/acp-16-10941-2016, 2016
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A novel inverse modelling framework is developed for analysing the sensitivity of cloud condensation nuclei (CCN) concentrations to simultaneous perturbations in multiple model parameters at atmospherically relevant humidities. Many parameter interactions are identified and CCN concentrations are found to be relatively insensitive to bulk–surface partitioning, while aerosol concentration, surface tension, composition and solution ideality exhibit a higher degree of sensitivity.
Simon O'Meara, David O. Topping, and Gordon McFiggans
Atmos. Chem. Phys., 16, 5299–5313, https://doi.org/10.5194/acp-16-5299-2016, https://doi.org/10.5194/acp-16-5299-2016, 2016
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To understand the effect of atmospheric particulate matter on climate and human health we need to know how it evolves. We investigate how best to estimate diffusion of components through particles by comparing diffusion times from three approaches to solving Fick's Law and find that they agree. This means that scientists can simulate Fickian diffusion through atmospheric particles using the approach best suited to their requirements and have confidence that their model is mathematically sound.
I. Crawford, S. Ruske, D. O. Topping, and M. W. Gallagher
Atmos. Meas. Tech., 8, 4979–4991, https://doi.org/10.5194/amt-8-4979-2015, https://doi.org/10.5194/amt-8-4979-2015, 2015
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HCA analysis methods were evaluated for the purpose of identifying primary biological aerosol sampled with a WIBS. The ward linkage with z-score normalisation could discriminate between five test particles with 98% accuracy. We applied these methods to a previously studied ambient data set, where both methods produced similar results with some minor differences in cluster partitioning. Finally we compared to previous approaches and found our new method offered improved quantification of PBA.
P. J. Connolly, D. O. Topping, F. Malavelle, and G. McFiggans
Atmos. Chem. Phys., 14, 2289–2302, https://doi.org/10.5194/acp-14-2289-2014, https://doi.org/10.5194/acp-14-2289-2014, 2014
Yarê Baker, Sungah Kang, Hui Wang, Rongrong Wu, Jian Xu, Annika Zanders, Quanfu He, Thorsten Hohaus, Till Ziehm, Veronica Geretti, Thomas J. Bannan, Simon P. O'Meara, Aristeidis Voliotis, Mattias Hallquist, Gordon McFiggans, Sören R. Zorn, Andreas Wahner, and Thomas F. Mentel
Atmos. Chem. Phys., 24, 4789–4807, https://doi.org/10.5194/acp-24-4789-2024, https://doi.org/10.5194/acp-24-4789-2024, 2024
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Highly oxygenated organic molecules are important contributors to secondary organic aerosol. Their yield depends on detailed atmospheric chemical composition. One important parameter is the ratio of hydroperoxy radicals to organic peroxy radicals (HO2/RO2), and we show that higher HO2/RO2 ratios lower the secondary organic aerosol yield. This is of importance as laboratory studies are often biased towards organic peroxy radicals.
Lauri Johannes Franzon, Marie Camredon, Richard Valorso, Bernard Aumont, and Theo Christian Kurtén
EGUsphere, https://doi.org/10.5194/egusphere-2024-920, https://doi.org/10.5194/egusphere-2024-920, 2024
This preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).
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In this article we investigate the formation of large, sticky molecules from various organic compounds entering the atmosphere as primary emissions, and the degree to which these processes may contribute to organic aerosol particle mass. More specifically, we are qualitatively investigating a recently discovered chemical reaction channel for one of the most important short-lived radical compounds, peroxy radicals, and discovering which of these reactions are most atmospherically important.
Tommaso Galeazzo, Bernard Aumont, Marie Camredon, Richard Valorso, Yong B. Lim, Paul J. Ziemann, and Manabu Shiraiwa
EGUsphere, https://doi.org/10.5194/egusphere-2024-51, https://doi.org/10.5194/egusphere-2024-51, 2024
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SOA derived from n-alkanes is a major component of anthropogenic particulate matter. We provide a comprehensive analysis of n-alkane SOA by explicit chemistry modeling, machine learning, and laboratory experiments, showing that n-alkane SOA adopt low viscous semisolid or liquid states. Our results indicate little kinetic limitations of mass accommodation in SOA formation, supporting the application of equilibrium partitioning for simulating n-alkane SOA in large-scale atmospheric models.
Ernesto Reyes-Villegas, Douglas Lowe, Jill S. Johnson, Kenneth S. Carslaw, Eoghan Darbyshire, Michael Flynn, James D. Allan, Hugh Coe, Ying Chen, Oliver Wild, Scott Archer-Nicholls, Alex Archibald, Siddhartha Singh, Manish Shrivastava, Rahul A. Zaveri, Vikas Singh, Gufran Beig, Ranjeet Sokhi, and Gordon McFiggans
Atmos. Chem. Phys., 23, 5763–5782, https://doi.org/10.5194/acp-23-5763-2023, https://doi.org/10.5194/acp-23-5763-2023, 2023
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Organic aerosols (OAs), their sources and their processes remain poorly understood. The volatility basis set (VBS) approach, implemented in air quality models such as WRF-Chem, can be a useful tool to describe primary OA (POA) production and aging. However, the main disadvantage is its complexity. We used a Gaussian process simulator to reproduce model results and to estimate the sources of model uncertainty. We do this by comparing the outputs with OA observations made at Delhi, India, in 2018.
Aristeidis Voliotis, Mao Du, Yu Wang, Yunqi Shao, M. Rami Alfarra, Thomas J. Bannan, Dawei Hu, Kelly L. Pereira, Jaqueline F. Hamilton, Mattias Hallquist, Thomas F. Mentel, and Gordon McFiggans
Atmos. Chem. Phys., 22, 14147–14175, https://doi.org/10.5194/acp-22-14147-2022, https://doi.org/10.5194/acp-22-14147-2022, 2022
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Mixing experiments are crucial and highly beneficial for our understanding of atmospheric chemical interactions. However, interpretation quickly becomes complex, and both the experimental design and evaluation need to be scrutinised carefully. Advanced online and offline compositional measurements can reveal substantial additional information to aid in the interpretation of yield data, including components uniquely found in mixtures and property changes in SOA formed from mixtures of VOCs.
Aristeidis Voliotis, Mao Du, Yu Wang, Yunqi Shao, Thomas J. Bannan, Michael Flynn, Spyros N. Pandis, Carl J. Percival, M. Rami Alfarra, and Gordon McFiggans
Atmos. Chem. Phys., 22, 13677–13693, https://doi.org/10.5194/acp-22-13677-2022, https://doi.org/10.5194/acp-22-13677-2022, 2022
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The addition of a low-yield precursor to the reactive mixture of aVOC and bVOC can increase or decrease the SOA volatility that is system-dependent. Therefore, the SOA volatility of the mixtures cannot always be predicted based on the additivity. In complex mixtures the formation of lower-volatility products likely outweighs the formation of products with higher volatility. The unique products of each mixture contribute significantly to the signal, suggesting interactions can be important.
Yunqi Shao, Aristeidis Voliotis, Mao Du, Yu Wang, Kelly Pereira, Jacqueline Hamilton, M. Rami Alfarra, and Gordon McFiggans
Atmos. Chem. Phys., 22, 9799–9826, https://doi.org/10.5194/acp-22-9799-2022, https://doi.org/10.5194/acp-22-9799-2022, 2022
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This study explored the chemical properties of secondary organic aerosol (SOA) that formed from photo-oxidation of single and mixed biogenic and anthropogenic precursors. We showed that SOA chemical properties in a mixed vapour system are mainly affected by the
higher-yield precursor's oxidation products and products from
cross-product formation. This study also identifies potential tracer compounds in a mixed vapour system that might be used in SOA source attribution in future ambient studies.
Mao Du, Aristeidis Voliotis, Yunqi Shao, Yu Wang, Thomas J. Bannan, Kelly L. Pereira, Jacqueline F. Hamilton, Carl J. Percival, M. Rami Alfarra, and Gordon McFiggans
Atmos. Meas. Tech., 15, 4385–4406, https://doi.org/10.5194/amt-15-4385-2022, https://doi.org/10.5194/amt-15-4385-2022, 2022
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Atmospheric chemistry plays a key role in the understanding of aerosol formation and air pollution. We designed chamber experiments for the characterization of secondary organic aerosol (SOA) from a biogenic precursor with inorganic seed. Our results highlight the advantages of a combination of online FIGAERO-CIMS and offline LC-Orbitrap MS analytical techniques to characterize the chemical composition of SOA in chamber studies.
Emily B. Franklin, Lindsay D. Yee, Bernard Aumont, Robert J. Weber, Paul Grigas, and Allen H. Goldstein
Atmos. Meas. Tech., 15, 3779–3803, https://doi.org/10.5194/amt-15-3779-2022, https://doi.org/10.5194/amt-15-3779-2022, 2022
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The composition of atmospheric aerosols are extremely complex, containing hundreds of thousands of estimated individual compounds. The majority of these compounds have never been catalogued in widely used databases, making them extremely difficult for atmospheric chemists to identify and analyze. In this work, we present Ch3MS-RF, a machine-learning-based model to enable characterization of complex mixtures and prediction of structure-specific properties of unidentifiable organic compounds.
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
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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.
Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard
Atmos. Chem. Phys., 22, 6167–6195, https://doi.org/10.5194/acp-22-6167-2022, https://doi.org/10.5194/acp-22-6167-2022, 2022
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Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give a range of closed-shell and radical products, including OH. Therefore it is essential to accurately represent the chemistry of Criegee intermediates in atmospheric models in order to understand their impacts on atmospheric composition. Here we provide a mechanism construction protocol by which the central features of alkene ozonolysis chemistry can be included in an automatic mechanism generator.
Yu Wang, Aristeidis Voliotis, Dawei Hu, Yunqi Shao, Mao Du, Ying Chen, Judith Kleinheins, Claudia Marcolli, M. Rami Alfarra, and Gordon McFiggans
Atmos. Chem. Phys., 22, 4149–4166, https://doi.org/10.5194/acp-22-4149-2022, https://doi.org/10.5194/acp-22-4149-2022, 2022
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Aerosol water uptake plays a key role in atmospheric physicochemical processes. We designed chamber experiments on aerosol water uptake of secondary organic aerosol (SOA) from mixed biogenic and anthropogenic precursors with inorganic seed. Our results highlight this chemical composition influences the reconciliation of the sub- and super-saturated water uptake, providing laboratory evidence for understanding the chemical controls of water uptake of the multi-component aerosol.
Jessica Slater, Hugh Coe, Gordon McFiggans, Juha Tonttila, and Sami Romakkaniemi
Atmos. Chem. Phys., 22, 2937–2953, https://doi.org/10.5194/acp-22-2937-2022, https://doi.org/10.5194/acp-22-2937-2022, 2022
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This paper shows the specific impact of black carbon (BC) on the aerosol–planetary boundary layer (PBL) feedback and its influence on a Beijing haze episode. Overall, this paper shows that strong temperature inversions prevent BC heating within the PBL from significantly increasing PBL height, while BC above the PBL suppresses PBL development significantly through the day. From this we suggest a method by which both locally and regionally emitted BC may impact urban pollution episodes.
Yunqi Shao, Yu Wang, Mao Du, Aristeidis Voliotis, M. Rami Alfarra, Simon P. O'Meara, S. Fiona Turner, and Gordon McFiggans
Atmos. Meas. Tech., 15, 539–559, https://doi.org/10.5194/amt-15-539-2022, https://doi.org/10.5194/amt-15-539-2022, 2022
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A comprehensive description and characterisation of the Manchester Aerosol Chamber (MAC) was conducted. The MAC has good temperature and relative humidity homogeneity, fast mixing times, and comparable losses of gases and particles with other chambers. The MAC's bespoke control system allows improved duty cycles and repeatable experiments. Moreover, the effect of contamination on performance was also investigated. It is highly recommended to regularly track the chamber's performance.
Zhe Peng, Julia Lee-Taylor, Harald Stark, John J. Orlando, Bernard Aumont, and Jose L. Jimenez
Atmos. Chem. Phys., 21, 14649–14669, https://doi.org/10.5194/acp-21-14649-2021, https://doi.org/10.5194/acp-21-14649-2021, 2021
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We use the fully explicit GECKO-A model to study the OH reactivity (OHR) evolution in the NO-free photooxidation of several volatile organic compounds. Oxidation progressively produces more saturated and functionalized species, then breaks them into small species. OHR per C atom evolution is similar for different precursors once saturated multifunctional species are formed. We also find that partitioning of these species to chamber walls leads to large deviations in chambers from the atmosphere.
Aristeidis Voliotis, Yu Wang, Yunqi Shao, Mao Du, Thomas J. Bannan, Carl J. Percival, Spyros N. Pandis, M. Rami Alfarra, and Gordon McFiggans
Atmos. Chem. Phys., 21, 14251–14273, https://doi.org/10.5194/acp-21-14251-2021, https://doi.org/10.5194/acp-21-14251-2021, 2021
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Secondary organic aerosol (SOA) formation from mixtures of volatile precursors can be affected by the molecular interactions of the products. Composition and volatility measurements of SOA formed from mixtures of anthropogenic and biogenic precursors reveal processes that can increase or decrease the SOA volatility. The unique products of the mixture were more oxygenated and less volatile than those from either precursor. Analytical context is provided to explore the SOA volatility in mixtures.
Ernesto Reyes-Villegas, Upasana Panda, Eoghan Darbyshire, James M. Cash, Rutambhara Joshi, Ben Langford, Chiara F. Di Marco, Neil J. Mullinger, Mohammed S. Alam, Leigh R. Crilley, Daniel J. Rooney, W. Joe F. Acton, Will Drysdale, Eiko Nemitz, Michael Flynn, Aristeidis Voliotis, Gordon McFiggans, Hugh Coe, James Lee, C. Nicholas Hewitt, Mathew R. Heal, Sachin S. Gunthe, Tuhin K. Mandal, Bhola R. Gurjar, Shivani, Ranu Gadi, Siddhartha Singh, Vijay Soni, and James D. Allan
Atmos. Chem. Phys., 21, 11655–11667, https://doi.org/10.5194/acp-21-11655-2021, https://doi.org/10.5194/acp-21-11655-2021, 2021
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This paper shows the first multisite online measurements of PM1 in Delhi, India, with measurements over different seasons in Old Delhi and New Delhi in 2018. Organic aerosol (OA) source apportionment was performed using positive matrix factorisation (PMF). Traffic was the main primary aerosol source for both OAs and black carbon, seen with PMF and Aethalometer model analysis, indicating that control of primary traffic exhaust emissions would make a significant reduction to Delhi air pollution.
Isaac Kwadjo Afreh, Bernard Aumont, Marie Camredon, and Kelley Claire Barsanti
Atmos. Chem. Phys., 21, 11467–11487, https://doi.org/10.5194/acp-21-11467-2021, https://doi.org/10.5194/acp-21-11467-2021, 2021
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This is the first mechanistic modeling study of secondary organic aerosol (SOA) from the understudied monoterpene, camphene. The semi-explicit chemical model GECKO-A predicted camphene SOA yields that were ~2 times α-pinene. Using 50/50 α-pinene + limonene as a surrogate for camphene increased predicted SOA mass from biomass burning fuels by up to ~100 %. The accurate representation of camphene in air quality models can improve predictions of SOA when camphene is a dominant monoterpene.
Yu Wang, Aristeidis Voliotis, Yunqi Shao, Taomou Zong, Xiangxinyue Meng, Mao Du, Dawei Hu, Ying Chen, Zhijun Wu, M. Rami Alfarra, and Gordon McFiggans
Atmos. Chem. Phys., 21, 11303–11316, https://doi.org/10.5194/acp-21-11303-2021, https://doi.org/10.5194/acp-21-11303-2021, 2021
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Aerosol phase behaviour plays a profound role in atmospheric physicochemical processes. We designed dedicated chamber experiments to study the phase state of secondary organic aerosol from biogenic and anthropogenic mixed precursors. Our results highlight the key role of the organic–inorganic ratio and relative humidity in phase state, but the sources and organic composition are less important. The result provides solid laboratory evidence for understanding aerosol phase in a complex atmosphere.
Tommaso Galeazzo, Richard Valorso, Ying Li, Marie Camredon, Bernard Aumont, and Manabu Shiraiwa
Atmos. Chem. Phys., 21, 10199–10213, https://doi.org/10.5194/acp-21-10199-2021, https://doi.org/10.5194/acp-21-10199-2021, 2021
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We simulate SOA viscosity with explicit modeling of gas-phase oxidation of isoprene and α-pinene. While the viscosity dependence on relative humidity and mass loadings is captured well by simulations, the model underestimates measured viscosity, indicating missing processes. Kinetic limitations and reduction in mass accommodation may cause an increase in viscosity. The developed model is powerful for investigation of the interplay among gas reactions, chemical composition and phase state.
Gabriel Isaacman-VanWertz and Bernard Aumont
Atmos. Chem. Phys., 21, 6541–6563, https://doi.org/10.5194/acp-21-6541-2021, https://doi.org/10.5194/acp-21-6541-2021, 2021
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There are tens of thousands of different chemical compounds in the atmosphere. To tackle this complexity, there are a wide range of different methods to estimate their physical and chemical properties. We use these methods to understand how much the detailed structure of a molecule impacts its properties, and the extent to which properties can be estimated without knowing this level of detail. We find that structure matters, but methods lacking that level of detail still perform reasonably well.
Langwen Huang and David Topping
Geosci. Model Dev., 14, 2187–2203, https://doi.org/10.5194/gmd-14-2187-2021, https://doi.org/10.5194/gmd-14-2187-2021, 2021
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As our knowledge and understanding of atmospheric aerosol particle evolution and impact grows, designing community mechanistic models requires an ability to capture increasing chemical, physical and therefore numerical complexity. As the landscape of computing software and hardware evolves, it is important to profile the usefulness of emerging platforms in tackling this complexity. With this in mind we present JlBox v1.1, written in Julia.
Michael Priestley, Thomas J. Bannan, Michael Le Breton, Stephen D. Worrall, Sungah Kang, Iida Pullinen, Sebastian Schmitt, Ralf Tillmann, Einhard Kleist, Defeng Zhao, Jürgen Wildt, Olga Garmash, Archit Mehra, Asan Bacak, Dudley E. Shallcross, Astrid Kiendler-Scharr, Åsa M. Hallquist, Mikael Ehn, Hugh Coe, Carl J. Percival, Mattias Hallquist, Thomas F. Mentel, and Gordon McFiggans
Atmos. Chem. Phys., 21, 3473–3490, https://doi.org/10.5194/acp-21-3473-2021, https://doi.org/10.5194/acp-21-3473-2021, 2021
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A significant fraction of emissions from human activity consists of aromatic hydrocarbons, e.g. benzene, which oxidise to form new compounds important for particle growth. Characterisation of benzene oxidation products highlights the range of species produced as well as their chemical properties and contextualises them within relevant frameworks, e.g. MCM. Cluster analysis of the oxidation product time series distinguishes behaviours of CHON compounds that could aid in identifying functionality.
Simon Patrick O'Meara, Shuxuan Xu, David Topping, M. Rami Alfarra, Gerard Capes, Douglas Lowe, Yunqi Shao, and Gordon McFiggans
Geosci. Model Dev., 14, 675–702, https://doi.org/10.5194/gmd-14-675-2021, https://doi.org/10.5194/gmd-14-675-2021, 2021
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User-friendly and open-source software for simulating aerosol chambers is a valuable tool for research scientists in designing and analysing their experiments. This paper describes a new version of such software and will therefore provide a useful reference for those applying it. Central to the paper is an assessment of the software's accuracy through comparison against previously published simulations.
Douglas Morrison, Ian Crawford, Nicholas Marsden, Michael Flynn, Katie Read, Luis Neves, Virginia Foot, Paul Kaye, Warren Stanley, Hugh Coe, David Topping, and Martin Gallagher
Atmos. Chem. Phys., 20, 14473–14490, https://doi.org/10.5194/acp-20-14473-2020, https://doi.org/10.5194/acp-20-14473-2020, 2020
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We provide conservative estimates of the concentrations of bacteria within transatlantic dust clouds, originating from the African continent. We observe significant seasonal differences in the overall concentrations of particles but no seasonal variation in the ratio between bacteria and dust. With bacteria contributing to ice formation at warmer temperatures than dust, our observations should improve the accuracy of climate models.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Mike J. Newland, and Andrew R. Rickard
Atmos. Chem. Phys., 20, 12921–12937, https://doi.org/10.5194/acp-20-12921-2020, https://doi.org/10.5194/acp-20-12921-2020, 2020
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Unsaturated organic compounds are emitted in large quantities from natural and human-influenced sources. Atmospheric removal occurs significantly by reaction with ozone, initiating reaction sequences forming free radicals and organic pollutants in the gaseous and particulate phases. Due to their very large number, it is impossible to study the reaction rate for every compound, and most have to be estimated. Updated and extended estimation methods are reported for use in atmospheric models.
Jessica Slater, Juha Tonttila, Gordon McFiggans, Paul Connolly, Sami Romakkaniemi, Thomas Kühn, and Hugh Coe
Atmos. Chem. Phys., 20, 11893–11906, https://doi.org/10.5194/acp-20-11893-2020, https://doi.org/10.5194/acp-20-11893-2020, 2020
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The feedback effect between aerosol particles, radiation and meteorology reduces turbulent motion and results in increased surface aerosol concentrations during Beijing haze. Observational analysis and regional modelling studies have examined the feedback effect but these studies are limited. In this work, we set up a high-resolution model for the Beijing environment to examine the sensitivity of the aerosol feedback effect to initial meteorological conditions and aerosol loading.
David Topping, David Watts, Hugh Coe, James Evans, Thomas J. Bannan, Douglas Lowe, Caroline Jay, and Jonathan W. Taylor
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2020-270, https://doi.org/10.5194/gmd-2020-270, 2020
Publication in GMD not foreseen
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Time-series forecasting methods have often been used to mitigate some of the challenges associated with deploying chemical transport models. In this study we deploy and evaluate Facebook’s Prophetmodel v0.6 in predicting hourly concentrations of Nitrogen Dioxide [NO2]. et. Overall we find the Prophet model offers a relatively effective and simple way to make predictions about NO2 at local levels.
Petroc D. Shelley, Thomas J. Bannan, Stephen D. Worrall, M. Rami Alfarra, Ulrich K. Krieger, Carl J. Percival, Arthur Garforth, and David Topping
Atmos. Chem. Phys., 20, 8293–8314, https://doi.org/10.5194/acp-20-8293-2020, https://doi.org/10.5194/acp-20-8293-2020, 2020
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The methods used to estimate the vapour pressures of compounds in the atmosphere typically perform poorly when applied to organic compounds found in the atmosphere. New measurements have been made and compared to previous experimental data and estimated values so that the limitations within the estimation methods can be identified and in the future be rectified.
Camille Mouchel-Vallon, Julia Lee-Taylor, Alma Hodzic, Paulo Artaxo, Bernard Aumont, Marie Camredon, David Gurarie, Jose-Luis Jimenez, Donald H. Lenschow, Scot T. Martin, Janaina Nascimento, John J. Orlando, Brett B. Palm, John E. Shilling, Manish Shrivastava, and Sasha Madronich
Atmos. Chem. Phys., 20, 5995–6014, https://doi.org/10.5194/acp-20-5995-2020, https://doi.org/10.5194/acp-20-5995-2020, 2020
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The GoAmazon 2014/5 field campaign took place near the city of Manaus, Brazil, isolated in the Amazon rainforest, to study the impacts of urban pollution on natural air masses. We simulated this campaign with an extremely detailed organic chemistry model to understand how the city would affect the growth and composition of natural aerosol particles. Discrepancies between the model and the measurements indicate that the chemistry of naturally emitted organic compounds is still poorly understood.
Victor Lannuque, Florian Couvidat, Marie Camredon, Bernard Aumont, and Bertrand Bessagnet
Atmos. Chem. Phys., 20, 4905–4931, https://doi.org/10.5194/acp-20-4905-2020, https://doi.org/10.5194/acp-20-4905-2020, 2020
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Large uncertainties remain in modeling secondary organic aerosol (SOA) and evolution and properties in air quality models. In this article, the recently developed VBS-GECKO parameterization for SOA formation has been implemented in the air quality model CHIMERE. Simulations have been driven to identify the main SOA sources and to evaluate the sensitivity of simulated SOA concentrations to (i) secondary organic compound properties and (ii) emissions from traffic and transportation sources.
Natalie R. Gervasi, David O. Topping, and Andreas Zuend
Atmos. Chem. Phys., 20, 2987–3008, https://doi.org/10.5194/acp-20-2987-2020, https://doi.org/10.5194/acp-20-2987-2020, 2020
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Organic aerosols have been shown to exist often in a semi-solid or amorphous, glassy state. Highly viscous particles behave differently than their well-mixed liquid analogues with consequences for a variety of aerosol processes. Here, we introduce a new predictive mixture viscosity model called AIOMFAC-VISC. It enables us to predict the viscosity of aqueous organic mixtures as a function of temperature and chemical composition, covering the full range of liquid, semi-solid, and glassy states.
Parya Broomandi, Xueyu Geng, Weisi Guo, Jong Ryeol Kim, Alessio Pagani, and David Topping
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2019-342, https://doi.org/10.5194/gmd-2019-342, 2020
Revised manuscript not accepted
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As a result of our novel graph-based reduced modeling, we are able to represent high-dimensional knowledge into a causal inference and stability framework.
Yu Wang, Ying Chen, Zhijun Wu, Dongjie Shang, Yuxuan Bian, Zhuofei Du, Sebastian H. Schmitt, Rong Su, Georgios I. Gkatzelis, Patrick Schlag, Thorsten Hohaus, Aristeidis Voliotis, Keding Lu, Limin Zeng, Chunsheng Zhao, M. Rami Alfarra, Gordon McFiggans, Alfred Wiedensohler, Astrid Kiendler-Scharr, Yuanhang Zhang, and Min Hu
Atmos. Chem. Phys., 20, 2161–2175, https://doi.org/10.5194/acp-20-2161-2020, https://doi.org/10.5194/acp-20-2161-2020, 2020
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Severe haze events, with high particulate nitrate (pNO3−) burden, frequently prevail in Beijing. In this study, we demonstrate a mutual-promotion effect between aerosol water uptake and pNO3− formation backed up by theoretical calculations and field observations throughout a typical pNO3−-dominated haze event in Beijing wintertime. This self-amplified mutual-promotion effect between aerosol water content and particulate nitrate can rapidly deteriorate air quality and degrade visibility.
Kathryn Fowler, Paul Connolly, and David Topping
Atmos. Chem. Phys., 20, 683–698, https://doi.org/10.5194/acp-20-683-2020, https://doi.org/10.5194/acp-20-683-2020, 2020
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Observations of low–temperature cirrus clouds have found unexpectedly low ice crystal numbers and high supersaturations, suggesting an incomplete understanding of the freezing mechanisms under these conditions. The existence of viscous organic aerosol has offered alternative ice nucleation pathways, which have been observed in laboratory studies. We have developed the first cloud parcel model to investigate the effect of viscosity on ice nucleation.
Olga Garmash, Matti P. Rissanen, Iida Pullinen, Sebastian Schmitt, Oskari Kausiala, Ralf Tillmann, Defeng Zhao, Carl Percival, Thomas J. Bannan, Michael Priestley, Åsa M. Hallquist, Einhard Kleist, Astrid Kiendler-Scharr, Mattias Hallquist, Torsten Berndt, Gordon McFiggans, Jürgen Wildt, Thomas F. Mentel, and Mikael Ehn
Atmos. Chem. Phys., 20, 515–537, https://doi.org/10.5194/acp-20-515-2020, https://doi.org/10.5194/acp-20-515-2020, 2020
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Highly oxygenated organic molecules (HOMs) facilitate aerosol formation in the atmosphere. Using NO3− chemical ionization mass spectrometry we investigated HOM composition and yield in oxidation of aromatic compounds at different reactant concentrations, in the presence of NOx and seed aerosol. Higher OH concentrations increased HOM yield, suggesting multiple oxidation steps, and affected HOM composition, potentially explaining in part discrepancies in published secondary organic aerosol yields.
Ying Chen, Oliver Wild, Edmund Ryan, Saroj Kumar Sahu, Douglas Lowe, Scott Archer-Nicholls, Yu Wang, Gordon McFiggans, Tabish Ansari, Vikas Singh, Ranjeet S. Sokhi, Alex Archibald, and Gufran Beig
Atmos. Chem. Phys., 20, 499–514, https://doi.org/10.5194/acp-20-499-2020, https://doi.org/10.5194/acp-20-499-2020, 2020
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PM2.5 and O3 are two major air pollutants. Some mitigation strategies focusing on reducing PM2.5 may lead to substantial increase in O3. We use statistical emulation combined with atmospheric transport model to perform thousands of sensitivity numerical studies to identify the major sources of PM2.5 and O3 and to develop strategies targeted at both pollutants. Our scientific evidence suggests that regional coordinated emission control is required to mitigate PM2.5 whilst preventing O3 increase.
Peter Bräuer, Camille Mouchel-Vallon, Andreas Tilgner, Anke Mutzel, Olaf Böge, Maria Rodigast, Laurent Poulain, Dominik van Pinxteren, Ralf Wolke, Bernard Aumont, and Hartmut Herrmann
Atmos. Chem. Phys., 19, 9209–9239, https://doi.org/10.5194/acp-19-9209-2019, https://doi.org/10.5194/acp-19-9209-2019, 2019
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The article presents a new protocol for computer-assisted automated aqueous-phase chemistry mechanism generation, which has been validated against chamber experiments. Together with a large kinetics database and improved prediction methods for kinetic data, the novel protocol provides an unmatched tool for detailed studies of tropospheric aqueous-phase chemistry in complex model studies and for the design and analysis of chamber experiments.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, and Andrew R. Rickard
Atmos. Chem. Phys., 19, 7691–7717, https://doi.org/10.5194/acp-19-7691-2019, https://doi.org/10.5194/acp-19-7691-2019, 2019
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Organic compounds are emitted in large amounts from natural and human-influenced sources. Peroxy radicals are key intermediates formed during oxidation of organic compounds, and play a central role in mechanisms forming pollutants such as ozone and organic particles. Due to the large number of different peroxy radicals formed, it is impossible to study the rates of all of their reactions, and most have to be estimated. Updated and new estimation methods are reported for use in atmospheric models
Zongbo Shi, Tuan Vu, Simone Kotthaus, Roy M. Harrison, Sue Grimmond, Siyao Yue, Tong Zhu, James Lee, Yiqun Han, Matthias Demuzere, Rachel E. Dunmore, Lujie Ren, Di Liu, Yuanlin Wang, Oliver Wild, James Allan, W. Joe Acton, Janet Barlow, Benjamin Barratt, David Beddows, William J. Bloss, Giulia Calzolai, David Carruthers, David C. Carslaw, Queenie Chan, Lia Chatzidiakou, Yang Chen, Leigh Crilley, Hugh Coe, Tie Dai, Ruth Doherty, Fengkui Duan, Pingqing Fu, Baozhu Ge, Maofa Ge, Daobo Guan, Jacqueline F. Hamilton, Kebin He, Mathew Heal, Dwayne Heard, C. Nicholas Hewitt, Michael Hollaway, Min Hu, Dongsheng Ji, Xujiang Jiang, Rod Jones, Markus Kalberer, Frank J. Kelly, Louisa Kramer, Ben Langford, Chun Lin, Alastair C. Lewis, Jie Li, Weijun Li, Huan Liu, Junfeng Liu, Miranda Loh, Keding Lu, Franco Lucarelli, Graham Mann, Gordon McFiggans, Mark R. Miller, Graham Mills, Paul Monk, Eiko Nemitz, Fionna O'Connor, Bin Ouyang, Paul I. Palmer, Carl Percival, Olalekan Popoola, Claire Reeves, Andrew R. Rickard, Longyi Shao, Guangyu Shi, Dominick Spracklen, David Stevenson, Yele Sun, Zhiwei Sun, Shu Tao, Shengrui Tong, Qingqing Wang, Wenhua Wang, Xinming Wang, Xuejun Wang, Zifang Wang, Lianfang Wei, Lisa Whalley, Xuefang Wu, Zhijun Wu, Pinhua Xie, Fumo Yang, Qiang Zhang, Yanli Zhang, Yuanhang Zhang, and Mei Zheng
Atmos. Chem. Phys., 19, 7519–7546, https://doi.org/10.5194/acp-19-7519-2019, https://doi.org/10.5194/acp-19-7519-2019, 2019
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APHH-Beijing is a collaborative international research programme to study the sources, processes and health effects of air pollution in Beijing. This introduction to the special issue provides an overview of (i) the APHH-Beijing programme, (ii) the measurement and modelling activities performed as part of it and (iii) the air quality and meteorological conditions during joint intensive field campaigns as a core activity within APHH-Beijing.
Thomas J. Bannan, Michael Le Breton, Michael Priestley, Stephen D. Worrall, Asan Bacak, Nicholas A. Marsden, Archit Mehra, Julia Hammes, Mattias Hallquist, M. Rami Alfarra, Ulrich K. Krieger, Jonathan P. Reid, John Jayne, Wade Robinson, Gordon McFiggans, Hugh Coe, Carl J. Percival, and Dave Topping
Atmos. Meas. Tech., 12, 1429–1439, https://doi.org/10.5194/amt-12-1429-2019, https://doi.org/10.5194/amt-12-1429-2019, 2019
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The Filter Inlet for Gases and AEROsols (FIGAERO) is an inlet designed to be coupled with a high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS) and provides simultaneous molecular information relating to both the gas- and particle-phase samples. This method has been used to extract vapour pressures of compounds whilst giving quantitative concentrations in the particle phase. Here we detail an ideal set of benchmark compounds for characterization of the FIGAERO.
Elizabeth Forde, Martin Gallagher, Virginia Foot, Roland Sarda-Esteve, Ian Crawford, Paul Kaye, Warren Stanley, and David Topping
Atmos. Chem. Phys., 19, 1665–1684, https://doi.org/10.5194/acp-19-1665-2019, https://doi.org/10.5194/acp-19-1665-2019, 2019
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The abundance and diversity of airborne biological particles in different environments remains poorly constrained. Measurements of such particles were conducted at four sites in the United Kingdom, using real-time fluorescence instrumentation. Using local land cover types, sources of suspected particle types were identified and compared. Most sites exhibited a wet-discharged fungal spore dominance, with the exception of one site, which was inferred to be influenced by a local dairy farm.
Simon Ruske, David O. Topping, Virginia E. Foot, Andrew P. Morse, and Martin W. Gallagher
Atmos. Meas. Tech., 11, 6203–6230, https://doi.org/10.5194/amt-11-6203-2018, https://doi.org/10.5194/amt-11-6203-2018, 2018
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Pollen, bacteria and fungal spores are common in the environment, can have very important implications for public health and may influence the weather. Biological sensors potentially could be used to monitor quantities of these types of particles. However, it is important to transform the measurements from these instruments into counts of these biological particles. The paper tests a variety of approaches for achieving this aim on data collected in a laboratory.
Dawei Hu, David Topping, and Gordon McFiggans
Atmos. Chem. Phys., 18, 14925–14937, https://doi.org/10.5194/acp-18-14925-2018, https://doi.org/10.5194/acp-18-14925-2018, 2018
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Co-condensation of inorganic or organic vapours on growing droplets could significantly enhance both CCN and cloud droplet number concentration, thereby influencing climate. Until now, there has been very few direct observational evidence of this process. We exposed involatile inorganic particles to a moist atmosphere containing a controlled amount of an organic semi-volatile vapour. We measured a much greater growth of the particles than if they had only been exposed to water vapour.
Victor Lannuque, Marie Camredon, Florian Couvidat, Alma Hodzic, Richard Valorso, Sasha Madronich, Bertrand Bessagnet, and Bernard Aumont
Atmos. Chem. Phys., 18, 13411–13428, https://doi.org/10.5194/acp-18-13411-2018, https://doi.org/10.5194/acp-18-13411-2018, 2018
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Large uncertainties remain in understanding the influence of atmospheric environmental conditions on secondary organic aerosol (SOA) formation, evolution and properties. In this article, the GECKO-A modelling tool has been used in a box model under various environmental conditions to (i) explore the sensitivity of SOA formation and properties to changes on physical and chemical conditions and (ii) develop a volatility-basis-set-type parameterization for air quality models.
Matthew Crooks, Paul Connolly, and Gordon McFiggans
Geosci. Model Dev., 11, 3261–3278, https://doi.org/10.5194/gmd-11-3261-2018, https://doi.org/10.5194/gmd-11-3261-2018, 2018
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Clouds form when water condenses onto particles in the atmosphere and the size and chemical composition of these particles can have a large influence over how much water condenses and the subsequent formation of cloud. Additional gases exist in the atmosphere that can condense onto the aerosol particles and change their composition. We present a fast and efficient method of calculating the effect of atmospheric gases on the formation of cloud that can be used in climate and weather models.
Kelly L. Pereira, Rachel Dunmore, James Whitehead, M. Rami Alfarra, James D. Allan, Mohammed S. Alam, Roy M. Harrison, Gordon McFiggans, and Jacqueline F. Hamilton
Atmos. Chem. Phys., 18, 11073–11096, https://doi.org/10.5194/acp-18-11073-2018, https://doi.org/10.5194/acp-18-11073-2018, 2018
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Exhaust emissions from a light-duty diesel engine were introduced into an atmospheric simulation chamber which was used as a holding-cell for sampling, allowing instruments capable of providing detailed chemical speciation of exhaust gas emissions to be used. The effect of different engine conditions on the exhaust gas composition was investigated. The exhaust composition changed considerably due to two influencing factors, engine combustion and diesel oxidative catalyst efficiency.
Michael Le Breton, Yujue Wang, Åsa M. Hallquist, Ravi Kant Pathak, Jing Zheng, Yudong Yang, Dongjie Shang, Marianne Glasius, Thomas J. Bannan, Qianyun Liu, Chak K. Chan, Carl J. Percival, Wenfei Zhu, Shengrong Lou, David Topping, Yuchen Wang, Jianzhen Yu, Keding Lu, Song Guo, Min Hu, and Mattias Hallquist
Atmos. Chem. Phys., 18, 10355–10371, https://doi.org/10.5194/acp-18-10355-2018, https://doi.org/10.5194/acp-18-10355-2018, 2018
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This paper utilizes a chemical ionisation mass spectrometer measuring gas and particle-phase organosulfates (OS) simultaneously during a field campaign in Beijing, China, and highlights how high time frequency online measurements enable a detailed analysis of dominant production mechanisms. We find that high aerosol acidity, organic precursor concentration and relative humidity promote the production of OS. The thermogram desorption reveals the potential for semi-volatile gas-phase OS.
Wiebke Frey, Dawei Hu, James Dorsey, M. Rami Alfarra, Aki Pajunoja, Annele Virtanen, Paul Connolly, and Gordon McFiggans
Atmos. Chem. Phys., 18, 9393–9409, https://doi.org/10.5194/acp-18-9393-2018, https://doi.org/10.5194/acp-18-9393-2018, 2018
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The coupled system of the Manchester Aerosol Chamber and Manchester Ice Cloud Chamber was used to study the ice-forming abilities of secondary
organic aerosol particles under mixed-phase cloud conditions. Given the vast abundance of secondary organic particles in the atmosphere, they
might present an important contribution to ice-nucleating particles. However, we find that in the studied temperature range (20 to 28 °C)
the secondary organic particles do not nucleate ice particles.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9297–9328, https://doi.org/10.5194/acp-18-9297-2018, https://doi.org/10.5194/acp-18-9297-2018, 2018
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Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
Michael E. Jenkin, Richard Valorso, Bernard Aumont, Andrew R. Rickard, and Timothy J. Wallington
Atmos. Chem. Phys., 18, 9329–9349, https://doi.org/10.5194/acp-18-9329-2018, https://doi.org/10.5194/acp-18-9329-2018, 2018
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Organic compounds are emitted in large quantities from natural and human-influenced sources. Removal from the atmosphere occurs mainly by reaction with hydroxyl (OH) radicals, and initiates reaction sequences forming pollutants such as ozone and organic particles. Due to their very large number, it is impossible to measure the removal rate for all compounds, and most have to be estimated. An updated and extended estimation method is reported for use in atmospheric models and impact assessments.
Emma L. Simpson, Paul J. Connolly, and Gordon McFiggans
Atmos. Chem. Phys., 18, 7237–7250, https://doi.org/10.5194/acp-18-7237-2018, https://doi.org/10.5194/acp-18-7237-2018, 2018
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This study explores the process of ice formation in clouds by conducting computer model simulations and laboratory experiments in a cloud chamber. We show that the formation of ice in clouds can be limited by the presence of atmospheric aerosol particles and that further research is required to identify the requirements for freezing, e.g. minimum mass of water, in order to accurately calculate ice formation and thus improve climate and weather prediction.
Stefano Decesari, Simona Kovarich, Manuela Pavan, Arianna Bassan, Andrea Ciacci, and David Topping
Atmos. Chem. Phys., 18, 2329–2340, https://doi.org/10.5194/acp-18-2329-2018, https://doi.org/10.5194/acp-18-2329-2018, 2018
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Particulate matter (PM) chemical composition includes thousands of individual organic compounds that have never been tested for their toxicological potential. Computational (in silico) screenings represent a promising approach to identify new target compounds for more in-depth toxicological analyses. We provide here a proof-of-concept evaluation based on ca. 100 aerosol organic compounds. Reliable toxicological predictions were obtained for more than 80 % of them.
Kathryn Fowler, Paul J. Connolly, David O. Topping, and Simon O'Meara
Atmos. Chem. Phys., 18, 1629–1642, https://doi.org/10.5194/acp-18-1629-2018, https://doi.org/10.5194/acp-18-1629-2018, 2018
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This is the first time the Maxwell–Stefan framework has been applied to an atmospheric aerosol core–shell model and shows that there is a complex interplay between the viscous and solubility effects on aerosol composition. Understanding aerosol composition is essential to accurately model their interactions within atmospheric systems. We use simple binary systems to demonstrate how viscosity and solubility both play a role in affecting the rate of diffusion through aerosol particles.
Ulrich K. Krieger, Franziska Siegrist, Claudia Marcolli, Eva U. Emanuelsson, Freya M. Gøbel, Merete Bilde, Aleksandra Marsh, Jonathan P. Reid, Andrew J. Huisman, Ilona Riipinen, Noora Hyttinen, Nanna Myllys, Theo Kurtén, Thomas Bannan, Carl J. Percival, and David Topping
Atmos. Meas. Tech., 11, 49–63, https://doi.org/10.5194/amt-11-49-2018, https://doi.org/10.5194/amt-11-49-2018, 2018
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Vapor pressures of low-volatility organic molecules at atmospheric temperatures reported in the literature often differ by several orders of magnitude between measurement techniques. These discrepancies exceed the stated uncertainty of each technique, which is generally reported to be smaller than a factor of 2. We determined saturation vapor pressures for the homologous series of polyethylene glycols ranging in vapor pressure at 298 K from 1E−7 Pa to 5E−2 Pa as a reference set.
Simon O'Meara, David O. Topping, Rahul A. Zaveri, and Gordon McFiggans
Atmos. Chem. Phys., 17, 10477–10494, https://doi.org/10.5194/acp-17-10477-2017, https://doi.org/10.5194/acp-17-10477-2017, 2017
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To simulate particle-phase diffusion, an analytical expression is desired because it takes less calculation time than a differential equation. Here a correction is found for the analytical solution for when diffusivity is dependent on composition, thereby making it more widely applicable than before. Consequently, we are able to more realistically evaluate the rate limitation (if any) imposed by particle-phase diffusion on component partitioning between the gas and particle phase.
David O. Topping, James Allan, M. Rami Alfarra, and Bernard Aumont
Geosci. Model Dev., 10, 2365–2377, https://doi.org/10.5194/gmd-10-2365-2017, https://doi.org/10.5194/gmd-10-2365-2017, 2017
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Our ability to model the chemical and thermodynamic processes that lead to secondary organic aerosol (SOA) formation is thought to be hampered by the complexity of the system. In this proof of concept study, the ability to train supervised methods to predict electron impact ionisation (EI) mass spectra for the AMS is evaluated to facilitate improved model evaluation. The study demonstrates the use of a methodology that would be improved with more training data and data from simple mixed systems.
Huan Yao, Yu Song, Mingxu Liu, Scott Archer-Nicholls, Douglas Lowe, Gordon McFiggans, Tingting Xu, Pin Du, Jianfeng Li, Yusheng Wu, Min Hu, Chun Zhao, and Tong Zhu
Atmos. Chem. Phys., 17, 5205–5219, https://doi.org/10.5194/acp-17-5205-2017, https://doi.org/10.5194/acp-17-5205-2017, 2017
Camille Mouchel-Vallon, Laurent Deguillaume, Anne Monod, Hélène Perroux, Clémence Rose, Giovanni Ghigo, Yoann Long, Maud Leriche, Bernard Aumont, Luc Patryl, Patrick Armand, and Nadine Chaumerliac
Geosci. Model Dev., 10, 1339–1362, https://doi.org/10.5194/gmd-10-1339-2017, https://doi.org/10.5194/gmd-10-1339-2017, 2017
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The Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) describes oxidation of water-soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) (global rate constants and branching ratios for HO• abstraction and addition) and GROMHE SAR (Henry's law constants for undocumented species). It is coupled to the MCM gas phase mechanism and is included in a model using the DSMACC model and KPP to analyze experimental and field data.
Simon Ruske, David O. Topping, Virginia E. Foot, Paul H. Kaye, Warren R. Stanley, Ian Crawford, Andrew P. Morse, and Martin W. Gallagher
Atmos. Meas. Tech., 10, 695–708, https://doi.org/10.5194/amt-10-695-2017, https://doi.org/10.5194/amt-10-695-2017, 2017
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Particles such as bacteria, pollen and fungal spores have important implications within the environment and public health sectors. Here we evaluate the performance of various different methods for distinguishing between these different types of particles using a new instrument. We demonstrate that there may be better alternatives to the currently used methods which can be further investigated in future research.
François Benduhn, Graham W. Mann, Kirsty J. Pringle, David O. Topping, Gordon McFiggans, and Kenneth S. Carslaw
Geosci. Model Dev., 9, 3875–3906, https://doi.org/10.5194/gmd-9-3875-2016, https://doi.org/10.5194/gmd-9-3875-2016, 2016
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We present a new mathematical formalism that serves to represent exchanges of inorganic matter between the atmosphere gas phase and the aerosol aqueous phase. In a global modelling framework, taking into account these processes may help represent many important features more accurately, such as the formation of cloud droplets or the radiative properties of the atmosphere. The formalism strives to keep an appropriate balance between accuracy and computation efficiency requirements.
Matthew Crooks, Paul Connolly, David Topping, and Gordon McFiggans
Geosci. Model Dev., 9, 3617–3637, https://doi.org/10.5194/gmd-9-3617-2016, https://doi.org/10.5194/gmd-9-3617-2016, 2016
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Semi-volatile compounds, like water, can exist in both vapour phases and condensed phases within a system. This paper presents a method of calculating the condensed and vapour phases of semi-volatile compounds at equilibrium, in particular, when the condensed mass occurs within particles of different sizes and chemical composition. The applications of interest to the authors are those of atmospheric importance such as cloud droplet formation and reflection or absorption of solar radiation.
Samuel Lowe, Daniel G. Partridge, David Topping, and Philip Stier
Atmos. Chem. Phys., 16, 10941–10963, https://doi.org/10.5194/acp-16-10941-2016, https://doi.org/10.5194/acp-16-10941-2016, 2016
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A novel inverse modelling framework is developed for analysing the sensitivity of cloud condensation nuclei (CCN) concentrations to simultaneous perturbations in multiple model parameters at atmospherically relevant humidities. Many parameter interactions are identified and CCN concentrations are found to be relatively insensitive to bulk–surface partitioning, while aerosol concentration, surface tension, composition and solution ideality exhibit a higher degree of sensitivity.
James D. Whitehead, Eoghan Darbyshire, Joel Brito, Henrique M. J. Barbosa, Ian Crawford, Rafael Stern, Martin W. Gallagher, Paul H. Kaye, James D. Allan, Hugh Coe, Paulo Artaxo, and Gordon McFiggans
Atmos. Chem. Phys., 16, 9727–9743, https://doi.org/10.5194/acp-16-9727-2016, https://doi.org/10.5194/acp-16-9727-2016, 2016
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We present measurements of aerosols during the transition from wet to dry seasons at a pristine rainforest site in central Amazonia. By excluding pollution episodes, we focus on natural biogenic aerosols. Submicron aerosols are dominated by organic material, similar to previous wet season measurements. Larger particles are dominated by biological material, mostly fungal spores, with higher concentrations at night. This study provides important data on the nature of particles above the Amazon.
Scott Archer-Nicholls, Douglas Lowe, David M. Schultz, and Gordon McFiggans
Atmos. Chem. Phys., 16, 5573–5594, https://doi.org/10.5194/acp-16-5573-2016, https://doi.org/10.5194/acp-16-5573-2016, 2016
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The response of the Weather Research and Forecasting model with Chemistry to forcings by biomass burning aerosol were investigated in high-resolution nested domains over Brazil. The aerosol-layer was found to have a negative direct effect at the top of the atmosphere, but this was largely cancelled by a semi-direct effect which inhibited afternoon cloud formation. The cloud response to the aerosol was found to be highly sensitive to model resolution and the use of convective parameterisation.
Simon O'Meara, David O. Topping, and Gordon McFiggans
Atmos. Chem. Phys., 16, 5299–5313, https://doi.org/10.5194/acp-16-5299-2016, https://doi.org/10.5194/acp-16-5299-2016, 2016
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To understand the effect of atmospheric particulate matter on climate and human health we need to know how it evolves. We investigate how best to estimate diffusion of components through particles by comparing diffusion times from three approaches to solving Fick's Law and find that they agree. This means that scientists can simulate Fickian diffusion through atmospheric particles using the approach best suited to their requirements and have confidence that their model is mathematically sound.
Renee C. McVay, Xuan Zhang, Bernard Aumont, Richard Valorso, Marie Camredon, Yuyi S. La, Paul O. Wennberg, and John H. Seinfeld
Atmos. Chem. Phys., 16, 2785–2802, https://doi.org/10.5194/acp-16-2785-2016, https://doi.org/10.5194/acp-16-2785-2016, 2016
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Secondary organic aerosol (SOA) affects climate change, human health, and cloud formation. We examine SOA formation from the biogenic hydrocarbon α-pinene and observe unexpected experimental results that run contrary to model predictions. Various processes are explored via modeling to rationalize the observations. The paper identifies the importance of further constraining via experiments various steps in the chemical mechanism in order to accurately predict SOA worldwide.
Y. S. La, M. Camredon, P. J. Ziemann, R. Valorso, A. Matsunaga, V. Lannuque, J. Lee-Taylor, A. Hodzic, S. Madronich, and B. Aumont
Atmos. Chem. Phys., 16, 1417–1431, https://doi.org/10.5194/acp-16-1417-2016, https://doi.org/10.5194/acp-16-1417-2016, 2016
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The potential impact of chamber walls on the loss of gaseous organic species and secondary organic aerosol (SOA) formation has been explored using the GECKO-A modeling tool, which explicitly represents SOA formation and gas-wall partitioning. The model was compared with 41 smog chamber experiments of SOA formation under OH oxidation of alkane and alkene serie. The organic vapor loss to the chamber walls is found to affect SOA yields as well as the composition of the gas and the particle phase.
I. Crawford, S. Ruske, D. O. Topping, and M. W. Gallagher
Atmos. Meas. Tech., 8, 4979–4991, https://doi.org/10.5194/amt-8-4979-2015, https://doi.org/10.5194/amt-8-4979-2015, 2015
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HCA analysis methods were evaluated for the purpose of identifying primary biological aerosol sampled with a WIBS. The ward linkage with z-score normalisation could discriminate between five test particles with 98% accuracy. We applied these methods to a previously studied ambient data set, where both methods produced similar results with some minor differences in cluster partitioning. Finally we compared to previous approaches and found our new method offered improved quantification of PBA.
M. Paramonov, V.-M. Kerminen, M. Gysel, P. P. Aalto, M. O. Andreae, E. Asmi, U. Baltensperger, A. Bougiatioti, D. Brus, G. P. Frank, N. Good, S. S. Gunthe, L. Hao, M. Irwin, A. Jaatinen, Z. Jurányi, S. M. King, A. Kortelainen, A. Kristensson, H. Lihavainen, M. Kulmala, U. Lohmann, S. T. Martin, G. McFiggans, N. Mihalopoulos, A. Nenes, C. D. O'Dowd, J. Ovadnevaite, T. Petäjä, U. Pöschl, G. C. Roberts, D. Rose, B. Svenningsson, E. Swietlicki, E. Weingartner, J. Whitehead, A. Wiedensohler, C. Wittbom, and B. Sierau
Atmos. Chem. Phys., 15, 12211–12229, https://doi.org/10.5194/acp-15-12211-2015, https://doi.org/10.5194/acp-15-12211-2015, 2015
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The research paper presents the first comprehensive overview of field measurements with the CCN Counter performed at a large number of locations around the world within the EUCAARI framework. The paper sheds light on the CCN number concentrations and activated fractions around the world and their dependence on the water vapour supersaturation ratio, the dependence of aerosol hygroscopicity on particle size, and seasonal and diurnal variation of CCN activation and hygroscopic properties.
A. Hodzic, S. Madronich, P. S. Kasibhatla, G. Tyndall, B. Aumont, J. L. Jimenez, J. Lee-Taylor, and J. Orlando
Atmos. Chem. Phys., 15, 9253–9269, https://doi.org/10.5194/acp-15-9253-2015, https://doi.org/10.5194/acp-15-9253-2015, 2015
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Our study combines process and global chemistry modeling to investigate the potential effect of gas- and particle-phase organic photolysis reactions on the formation and lifetime of secondary organic aerosols (SOAs). Photolysis of the oxidation intermediates that partition between gas and particle phases to form SOA is not included in 3D models. Our results suggest that exposure to UV light can suppress the formation of SOA or even lead to its substantial loss (comparable to wet deposition).
J. D. Allan, P. I. Williams, J. Najera, J. D. Whitehead, M. J. Flynn, J. W. Taylor, D. Liu, E. Darbyshire, L. J. Carpenter, R. Chance, S. J. Andrews, S. C. Hackenberg, and G. McFiggans
Atmos. Chem. Phys., 15, 5599–5609, https://doi.org/10.5194/acp-15-5599-2015, https://doi.org/10.5194/acp-15-5599-2015, 2015
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New particle formation (NPF) is an important contributor to aerosol number concentrations in the Arctic and thus has a major role in dictating cloud properties and climate in this region. Here we present direct evidence that the oxidation of iodine in the atmosphere causes NPF in the Greenland Sea. This is important because this is a NPF mechanism that has not previously been considered in modelling studies at these latitudes.
M. D. Jolleys, H. Coe, G. McFiggans, J. W. Taylor, S. J. O'Shea, M. Le Breton, S. J.-B. Bauguitte, S. Moller, P. Di Carlo, E. Aruffo, P. I. Palmer, J. D. Lee, C. J. Percival, and M. W. Gallagher
Atmos. Chem. Phys., 15, 3077–3095, https://doi.org/10.5194/acp-15-3077-2015, https://doi.org/10.5194/acp-15-3077-2015, 2015
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Particulate emissions in the form of organic aerosol from boreal forest fires in Canada have been measured during an aircraft measurement campaign. Ratios of the amount of aerosol emitted relative to gas species such as CO were calculated and show high levels of variability throughout the campaign. This variability is affected by both changes in fire conditions, as fires tended to die down later in the measurement period, and by changes to the aerosol due to chemical reactions in the atmosphere.
S. Archer-Nicholls, D. Lowe, E. Darbyshire, W. T. Morgan, M. M. Bela, G. Pereira, J. Trembath, J. W. Kaiser, K. M. Longo, S. R. Freitas, H. Coe, and G. McFiggans
Geosci. Model Dev., 8, 549–577, https://doi.org/10.5194/gmd-8-549-2015, https://doi.org/10.5194/gmd-8-549-2015, 2015
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The regional WRF-Chem model was used to study aerosol particles from biomass burning in South America. The modelled estimates of fire plume injection heights were found to be too high, with serious implications for modelled aerosol vertical distribution, transport and impacts on local climate. A modified emission scenario was developed which improved the predicted injection height. Model results were compared and evaluated against in situ measurements from the 2012 SAMBBA flight campaign.
D. Lowe, S. Archer-Nicholls, W. Morgan, J. Allan, S. Utembe, B. Ouyang, E. Aruffo, M. Le Breton, R. A. Zaveri, P. Di Carlo, C. Percival, H. Coe, R. Jones, and G. McFiggans
Atmos. Chem. Phys., 15, 1385–1409, https://doi.org/10.5194/acp-15-1385-2015, https://doi.org/10.5194/acp-15-1385-2015, 2015
C. Denjean, P. Formenti, B. Picquet-Varrault, M. Camredon, E. Pangui, P. Zapf, Y. Katrib, C. Giorio, A. Tapparo, B. Temime-Roussel, A. Monod, B. Aumont, and J. F. Doussin
Atmos. Chem. Phys., 15, 883–897, https://doi.org/10.5194/acp-15-883-2015, https://doi.org/10.5194/acp-15-883-2015, 2015
J. Lee-Taylor, A. Hodzic, S. Madronich, B. Aumont, M. Camredon, and R. Valorso
Atmos. Chem. Phys., 15, 595–615, https://doi.org/10.5194/acp-15-595-2015, https://doi.org/10.5194/acp-15-595-2015, 2015
J. D. Whitehead, M. Irwin, J. D. Allan, N. Good, and G. McFiggans
Atmos. Chem. Phys., 14, 11833–11841, https://doi.org/10.5194/acp-14-11833-2014, https://doi.org/10.5194/acp-14-11833-2014, 2014
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Water uptake of ambient particles was measured by 2 independent techniques at a wide range of locations between 2007 and 2013. The agreement between the techniques was mixed and hence the number of potential cloud seeds calculated from the measurements frequently showed discrepancies. Whilst there is sensitivity to how well we measure the size of the particles, much of the difference depends on how the particles behave when exposed to moisture in the different techniques (and in the atmosphere).
S. Archer-Nicholls, D. Lowe, S. Utembe, J. Allan, R. A. Zaveri, J. D. Fast, Ø. Hodnebrog, H. Denier van der Gon, and G. McFiggans
Geosci. Model Dev., 7, 2557–2579, https://doi.org/10.5194/gmd-7-2557-2014, https://doi.org/10.5194/gmd-7-2557-2014, 2014
M. J. Lawler, J. Whitehead, C. O'Dowd, C. Monahan, G. McFiggans, and J. N. Smith
Atmos. Chem. Phys., 14, 11557–11569, https://doi.org/10.5194/acp-14-11557-2014, https://doi.org/10.5194/acp-14-11557-2014, 2014
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This work describes the chemical and physical characterization of very small (< 100 nm diameter) particles in the marine atmosphere. We show that sea salt is present even at very small sizes and present evidence that organic species are important contributors to apparent new particle formation events over the ocean.
E. Simpson, P. Connolly, and G. McFiggans
Geosci. Model Dev., 7, 1535–1542, https://doi.org/10.5194/gmd-7-1535-2014, https://doi.org/10.5194/gmd-7-1535-2014, 2014
V. Michoud, A. Colomb, A. Borbon, K. Miet, M. Beekmann, M. Camredon, B. Aumont, S. Perrier, P. Zapf, G. Siour, W. Ait-Helal, C. Afif, A. Kukui, M. Furger, J. C. Dupont, M. Haeffelin, and J. F. Doussin
Atmos. Chem. Phys., 14, 2805–2822, https://doi.org/10.5194/acp-14-2805-2014, https://doi.org/10.5194/acp-14-2805-2014, 2014
P. J. Connolly, D. O. Topping, F. Malavelle, and G. McFiggans
Atmos. Chem. Phys., 14, 2289–2302, https://doi.org/10.5194/acp-14-2289-2014, https://doi.org/10.5194/acp-14-2289-2014, 2014
M. R. Alfarra, N. Good, K. P. Wyche, J. F. Hamilton, P. S. Monks, A. C. Lewis, and G. McFiggans
Atmos. Chem. Phys., 13, 11769–11789, https://doi.org/10.5194/acp-13-11769-2013, https://doi.org/10.5194/acp-13-11769-2013, 2013
J. F. Hamilton, M. R. Alfarra, N. Robinson, M. W. Ward, A. C. Lewis, G. B. McFiggans, H. Coe, and J. D. Allan
Atmos. Chem. Phys., 13, 11295–11305, https://doi.org/10.5194/acp-13-11295-2013, https://doi.org/10.5194/acp-13-11295-2013, 2013
D. Liu, J. Allan, J. Whitehead, D. Young, M. Flynn, H. Coe, G. McFiggans, Z. L. Fleming, and B. Bandy
Atmos. Chem. Phys., 13, 2015–2029, https://doi.org/10.5194/acp-13-2015-2013, https://doi.org/10.5194/acp-13-2015-2013, 2013
C. Mouchel-Vallon, P. Bräuer, M. Camredon, R. Valorso, S. Madronich, H. Herrmann, and B. Aumont
Atmos. Chem. Phys., 13, 1023–1037, https://doi.org/10.5194/acp-13-1023-2013, https://doi.org/10.5194/acp-13-1023-2013, 2013
V. Michoud, A. Kukui, M. Camredon, A. Colomb, A. Borbon, K. Miet, B. Aumont, M. Beekmann, R. Durand-Jolibois, S. Perrier, P. Zapf, G. Siour, W. Ait-Helal, N. Locoge, S. Sauvage, C. Afif, V. Gros, M. Furger, G. Ancellet, and J. F. Doussin
Atmos. Chem. Phys., 12, 11951–11974, https://doi.org/10.5194/acp-12-11951-2012, https://doi.org/10.5194/acp-12-11951-2012, 2012
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Jana Fischereit, Henrik Vedel, Xiaoli Guo Larsén, Natalie E. Theeuwes, Gregor Giebel, and Eigil Kaas
Geosci. Model Dev., 17, 2855–2875, https://doi.org/10.5194/gmd-17-2855-2024, https://doi.org/10.5194/gmd-17-2855-2024, 2024
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Wind farms impact local wind and turbulence. To incorporate these effects in weather forecasting, the explicit wake parameterization (EWP) is added to the forecasting model HARMONIE–AROME. We evaluate EWP using flight data above and downstream of wind farms, comparing it with an alternative wind farm parameterization and another weather model. Results affirm the correct implementation of EWP, emphasizing the necessity of accounting for wind farm effects in accurate weather forecasting.
Clément Bouvier, Daan van den Broek, Madeleine Ekblom, and Victoria A. Sinclair
Geosci. Model Dev., 17, 2961–2986, https://doi.org/10.5194/gmd-17-2961-2024, https://doi.org/10.5194/gmd-17-2961-2024, 2024
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An analytical initial background state has been developed for moist baroclinic wave simulation on an aquaplanet and implemented into OpenIFS. Seven parameters can be controlled, which are used to generate the background states and the development of baroclinic waves. The meteorological and numerical stability has been assessed. Resulting baroclinic waves have proven to be realistic and sensitive to the jet's width.
Jelena Radović, Michal Belda, Jaroslav Resler, Kryštof Eben, Martin Bureš, Jan Geletič, Pavel Krč, Hynek Řezníček, and Vladimír Fuka
Geosci. Model Dev., 17, 2901–2927, https://doi.org/10.5194/gmd-17-2901-2024, https://doi.org/10.5194/gmd-17-2901-2024, 2024
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Boundary conditions are of crucial importance for numerical model (e.g., PALM) validation studies and have a large influence on the model results, especially when studying the atmosphere of real, complex, and densely built urban environments. Our experiments with different driving conditions for the large-eddy simulation model PALM show its strong dependency on boundary conditions, which is important for the proper separation of errors coming from the boundary conditions and the model itself.
Sonya L. Fiddes, Marc D. Mallet, Alain Protat, Matthew T. Woodhouse, Simon P. Alexander, and Kalli Furtado
Geosci. Model Dev., 17, 2641–2662, https://doi.org/10.5194/gmd-17-2641-2024, https://doi.org/10.5194/gmd-17-2641-2024, 2024
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In this study we present an evaluation that considers complex, non-linear systems in a holistic manner. This study uses XGBoost, a machine learning algorithm, to predict the simulated Southern Ocean shortwave radiation bias in the ACCESS model using cloud property biases as predictors. We then used a novel feature importance analysis to quantify the role that each cloud bias plays in predicting the radiative bias, laying the foundation for advanced Earth system model evaluation and development.
Gaurav Govardhan, Sachin D. Ghude, Rajesh Kumar, Sumit Sharma, Preeti Gunwani, Chinmay Jena, Prafull Yadav, Shubhangi Ingle, Sreyashi Debnath, Pooja Pawar, Prodip Acharja, Rajmal Jat, Gayatry Kalita, Rupal Ambulkar, Santosh Kulkarni, Akshara Kaginalkar, Vijay K. Soni, Ravi S. Nanjundiah, and Madhavan Rajeevan
Geosci. Model Dev., 17, 2617–2640, https://doi.org/10.5194/gmd-17-2617-2024, https://doi.org/10.5194/gmd-17-2617-2024, 2024
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A newly developed air quality forecasting framework, Decision Support System (DSS), for air quality management in Delhi, India, provides source attribution with numerous emission reduction scenarios besides forecasts. DSS shows that during post-monsoon and winter seasons, Delhi and its neighboring districts contribute to 30 %–40 % each to pollution in Delhi. On average, a 40 % reduction in the emissions in Delhi and the surrounding districts would result in a 24 % reduction in Delhi's pollution.
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
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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.
Junyu Li, Yuxin Wang, Lilong Liu, Yibin Yao, Liangke Huang, and Feijuan Li
Geosci. Model Dev., 17, 2569–2581, https://doi.org/10.5194/gmd-17-2569-2024, https://doi.org/10.5194/gmd-17-2569-2024, 2024
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In this study, we have developed a model (RF-PWV) to characterize precipitable water vapor (PWV) variation with altitude in the study area. RF-PWV can significantly reduce errors in vertical correction, enhance PWV fusion product accuracy, and provide insights into PWV vertical distribution, thereby contributing to climate research.
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
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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.
Leonardo Olivetti and Gabriele Messori
Geosci. Model Dev., 17, 2347–2358, https://doi.org/10.5194/gmd-17-2347-2024, https://doi.org/10.5194/gmd-17-2347-2024, 2024
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In the last decades, weather forecasting up to 15 d into the future has been dominated by physics-based numerical models. Recently, deep learning models have challenged this paradigm. However, the latter models may struggle when forecasting weather extremes. In this article, we argue for deep learning models specifically designed to handle extreme events, and we propose a foundational framework to develop such models.
Stefan Rahimi, Lei Huang, Jesse Norris, Alex Hall, Naomi Goldenson, Will Krantz, Benjamin Bass, Chad Thackeray, Henry Lin, Di Chen, Eli Dennis, Ethan Collins, Zachary J. Lebo, Emily Slinskey, Sara Graves, Surabhi Biyani, Bowen Wang, Stephen Cropper, and the UCLA Center for Climate Science Team
Geosci. Model Dev., 17, 2265–2286, https://doi.org/10.5194/gmd-17-2265-2024, https://doi.org/10.5194/gmd-17-2265-2024, 2024
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Here, we project future climate across the western United States through the end of the 21st century using a regional climate model, embedded within 16 latest-generation global climate models, to provide the community with a high-resolution physically based ensemble of climate data for use at local scales. Strengths and weaknesses of the data are frankly discussed as we overview the downscaled dataset.
Romain Pilon and Daniela I. V. Domeisen
Geosci. Model Dev., 17, 2247–2264, https://doi.org/10.5194/gmd-17-2247-2024, https://doi.org/10.5194/gmd-17-2247-2024, 2024
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This paper introduces a new method for detecting atmospheric cloud bands to identify long convective cloud bands that extend from the tropics to the midlatitudes. The algorithm allows for easy use and enables researchers to study the life cycle and climatology of cloud bands and associated rainfall. This method provides insights into the large-scale processes involved in cloud band formation and their connections between different regions, as well as differences across ocean basins.
Salvatore Larosa, Domenico Cimini, Donatello Gallucci, Saverio Teodosio Nilo, and Filomena Romano
Geosci. Model Dev., 17, 2053–2076, https://doi.org/10.5194/gmd-17-2053-2024, https://doi.org/10.5194/gmd-17-2053-2024, 2024
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PyRTlib is an attractive educational tool because it provides a flexible and user-friendly way to broadly simulate how electromagnetic radiation travels through the atmosphere as it interacts with atmospheric constituents (such as gases, aerosols, and hydrometeors). PyRTlib is a so-called radiative transfer model; these are commonly used to simulate and understand remote sensing observations from ground-based, airborne, or satellite instruments.
Joffrey Dumont Le Brazidec, Pierre Vanderbecken, Alban Farchi, Grégoire Broquet, Gerrit Kuhlmann, and Marc Bocquet
Geosci. Model Dev., 17, 1995–2014, https://doi.org/10.5194/gmd-17-1995-2024, https://doi.org/10.5194/gmd-17-1995-2024, 2024
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Our research presents an innovative approach to estimating power plant CO2 emissions from satellite images of the corresponding plumes such as those from the forthcoming CO2M satellite constellation. The exploitation of these images is challenging due to noise and meteorological uncertainties. To overcome these obstacles, we use a deep learning neural network trained on simulated CO2 images. Our method outperforms alternatives, providing a positive perspective for the analysis of CO2M images.
Kyoung-Min Kim, Si-Wan Kim, Seunghwan Seo, Donald R. Blake, Seogju Cho, James H. Crawford, Louisa K. Emmons, Alan Fried, Jay R. Herman, Jinkyu Hong, Jinsang Jung, Gabriele G. Pfister, Andrew J. Weinheimer, Jung-Hun Woo, and Qiang Zhang
Geosci. Model Dev., 17, 1931–1955, https://doi.org/10.5194/gmd-17-1931-2024, https://doi.org/10.5194/gmd-17-1931-2024, 2024
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Three emission inventories were evaluated for East Asia using data acquired during a field campaign in 2016. The inventories successfully reproduced the daily variations of ozone and nitrogen dioxide. However, the spatial distributions of model ozone did not fully agree with the observations. Additionally, all simulations underestimated carbon monoxide and volatile organic compound (VOC) levels. Increasing VOC emissions over South Korea resulted in improved ozone simulations.
Sanam Noreen Vardag and Robert Maiwald
Geosci. Model Dev., 17, 1885–1902, https://doi.org/10.5194/gmd-17-1885-2024, https://doi.org/10.5194/gmd-17-1885-2024, 2024
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We use the atmospheric transport model GRAMM/GRAL in a Bayesian inversion to estimate urban CO2 emissions on a neighbourhood scale. We analyse the effect of varying number, precision and location of CO2 sensors for CO2 flux estimation. We further test the inclusion of co-emitted species and correlation in the inversion. The study showcases the general usefulness of GRAMM/GRAL in measurement network design.
Abhishek Savita, Joakim Kjellsson, Robin Pilch Kedzierski, Mojib Latif, Tabea Rahm, Sebastian Wahl, and Wonsun Park
Geosci. Model Dev., 17, 1813–1829, https://doi.org/10.5194/gmd-17-1813-2024, https://doi.org/10.5194/gmd-17-1813-2024, 2024
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The OpenIFS model is used to examine the impact of horizontal resolutions (HR) and model time steps. We find that the surface wind biases over the oceans, in particular the Southern Ocean, are sensitive to the model time step and HR, with the HR having the smallest biases. When using a coarse-resolution model with a shorter time step, a similar improvement is also found. Climate biases can be reduced in the OpenIFS model at a cheaper cost by reducing the time step rather than increasing the HR.
Ferdinand Briegel, Jonas Wehrle, Dirk Schindler, and Andreas Christen
Geosci. Model Dev., 17, 1667–1688, https://doi.org/10.5194/gmd-17-1667-2024, https://doi.org/10.5194/gmd-17-1667-2024, 2024
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We present a new approach to model heat stress in cities using artificial intelligence (AI). We show that the AI model is fast in terms of prediction but accurate when evaluated with measurements. The fast-predictive AI model enables several new potential applications, including heat stress prediction and warning; downscaling of potential future climates; evaluation of adaptation effectiveness; and, more fundamentally, development of guidelines to support urban planning and policymaking.
Hauke Schmidt, Sebastian Rast, Jiawei Bao, Amrit Cassim, Shih-Wei Fang, Diego Jimenez-de la Cuesta, Paul Keil, Lukas Kluft, Clarissa Kroll, Theresa Lang, Ulrike Niemeier, Andrea Schneidereit, Andrew I. L. Williams, and Bjorn Stevens
Geosci. Model Dev., 17, 1563–1584, https://doi.org/10.5194/gmd-17-1563-2024, https://doi.org/10.5194/gmd-17-1563-2024, 2024
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A recent development in numerical simulations of the global atmosphere is the increase in horizontal resolution to grid spacings of a few kilometers. However, the vertical grid spacing of these models has not been reduced at the same rate as the horizontal grid spacing. Here, we assess the effects of much finer vertical grid spacings, in particular the impacts on cloud quantities and the atmospheric energy balance.
Tao Zheng, Sha Feng, Jeffrey Steward, Xiaoxu Tian, David Baker, and Martin Baxter
Geosci. Model Dev., 17, 1543–1562, https://doi.org/10.5194/gmd-17-1543-2024, https://doi.org/10.5194/gmd-17-1543-2024, 2024
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The tangent linear and adjoint models have been successfully implemented in the MPAS-CO2 system, which has undergone rigorous accuracy testing. This development lays the groundwork for a global carbon flux data assimilation system, which offers the flexibility of high-resolution focus on specific areas, while maintaining a coarser resolution elsewhere. This approach significantly reduces computational costs and is thus perfectly suited for future CO2 geostationery and imager satellites.
Kelvin H. Bates, Mathew J. Evans, Barron H. Henderson, and Daniel J. Jacob
Geosci. Model Dev., 17, 1511–1524, https://doi.org/10.5194/gmd-17-1511-2024, https://doi.org/10.5194/gmd-17-1511-2024, 2024
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Accurate representation of rates and products of chemical reactions in atmospheric models is crucial for simulating concentrations of pollutants and climate forcers. We update the widely used GEOS-Chem atmospheric chemistry model with reaction parameters from recent compilations of experimental data and demonstrate the implications for key atmospheric chemical species. The updates decrease tropospheric CO mixing ratios and increase stratospheric nitrogen oxide mixing ratios, among other changes.
François Roberge, Alejandro Di Luca, René Laprise, Philippe Lucas-Picher, and Julie Thériault
Geosci. Model Dev., 17, 1497–1510, https://doi.org/10.5194/gmd-17-1497-2024, https://doi.org/10.5194/gmd-17-1497-2024, 2024
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Our study addresses a challenge in dynamical downscaling using regional climate models, focusing on the lack of small-scale features near the boundaries. We introduce a method to identify this “spatial spin-up” in precipitation simulations. Results show spin-up distances up to 300 km, varying by season and driving variable. Double nesting with comprehensive variables (e.g. microphysical variables) offers advantages. Findings will help optimize simulations for better climate projections.
Eloisa Raluy-López, Juan Pedro Montávez, and Pedro Jiménez-Guerrero
Geosci. Model Dev., 17, 1469–1495, https://doi.org/10.5194/gmd-17-1469-2024, https://doi.org/10.5194/gmd-17-1469-2024, 2024
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Atmospheric rivers (ARs) represent a significant source of water but are also related to extreme precipitation events. Here, we present a new regional-scale AR identification algorithm and apply it to three simulations that include aerosol interactions at different levels. The results show that aerosols modify the intensity and trajectory of ARs and redistribute the AR-related precipitation. Thus, the correct inclusion of aerosol effects is important in the simulation of AR behavior.
Sofía Gómez Maqueo Anaya, Dietrich Althausen, Matthias Faust, Holger Baars, Bernd Heinold, Julian Hofer, Ina Tegen, Albert Ansmann, Ronny Engelmann, Annett Skupin, Birgit Heese, and Kerstin Schepanski
Geosci. Model Dev., 17, 1271–1295, https://doi.org/10.5194/gmd-17-1271-2024, https://doi.org/10.5194/gmd-17-1271-2024, 2024
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Mineral dust aerosol particles vary greatly in their composition depending on source region, which leads to different physicochemical properties. Most atmosphere–aerosol models consider mineral dust aerosols to be compositionally homogeneous, which ultimately increases model uncertainty. Here, we present an approach to explicitly consider the heterogeneity of the mineralogical composition for simulations of the Saharan atmospheric dust cycle with regard to dust transport towards the Atlantic.
Alexandros Milousis, Alexandra P. Tsimpidi, Holger Tost, Spyros N. Pandis, Athanasios Nenes, Astrid Kiendler-Scharr, and Vlassis A. Karydis
Geosci. Model Dev., 17, 1111–1131, https://doi.org/10.5194/gmd-17-1111-2024, https://doi.org/10.5194/gmd-17-1111-2024, 2024
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This study aims to evaluate the newly developed ISORROPIA-lite aerosol thermodynamic module within the EMAC model and explore discrepancies in global atmospheric simulations of aerosol composition and acidity by utilizing different aerosol phase states. Even though local differences were found in regions where the RH ranged from 20 % to 60 %, on a global scale the results are similar. Therefore, ISORROPIA-lite can be a reliable and computationally effective alternative to ISORROPIA II in EMAC.
Marie-Adèle Magnaldo, Quentin Libois, Sébastien Riette, and Christine Lac
Geosci. Model Dev., 17, 1091–1109, https://doi.org/10.5194/gmd-17-1091-2024, https://doi.org/10.5194/gmd-17-1091-2024, 2024
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With the worldwide development of the solar energy sector, the need for reliable solar radiation forecasts has significantly increased. However, meteorological models that predict, among others things, solar radiation have errors. Therefore, we wanted to know in which situtaions these errors are most significant. We found that errors mostly occur in cloudy situations, and different errors were highlighted depending on the cloud altitude. Several potential sources of errors were identified.
Dongqi Lin, Jiawei Zhang, Basit Khan, Marwan Katurji, and Laura E. Revell
Geosci. Model Dev., 17, 815–845, https://doi.org/10.5194/gmd-17-815-2024, https://doi.org/10.5194/gmd-17-815-2024, 2024
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GEO4PALM is an open-source tool to generate static input for the Parallelized Large-Eddy Simulation (PALM) model system. Geospatial static input is essential for realistic PALM simulations. However, existing tools fail to generate PALM's geospatial static input for most regions. GEO4PALM is compatible with diverse geospatial data sources and provides access to free data sets. In addition, this paper presents two application examples, which show successful PALM simulations using GEO4PALM.
Piotr Zmijewski, Piotr Dziekan, and Hanna Pawlowska
Geosci. Model Dev., 17, 759–780, https://doi.org/10.5194/gmd-17-759-2024, https://doi.org/10.5194/gmd-17-759-2024, 2024
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In computer simulations of clouds it is necessary to model the myriad of droplets that constitute a cloud. A popular method for this is to use so-called super-droplets (SDs), each representing many real droplets. It has remained a challenge to model collisions of SDs. We study how precipitation in a cumulus cloud depends on the number of SDs. Surprisingly, we do not find convergence in mean precipitation even for numbers of SDs much larger than typically used in simulations.
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
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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+.
Daisuke Goto, Tatsuya Seiki, Kentaroh Suzuki, Hisashi Yashiro, and Toshihiko Takemura
Geosci. Model Dev., 17, 651–684, https://doi.org/10.5194/gmd-17-651-2024, https://doi.org/10.5194/gmd-17-651-2024, 2024
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Global climate models with coarse grid sizes include uncertainties about the processes in aerosol–cloud–precipitation interactions. To reduce these uncertainties, here we performed numerical simulations using a new version of our global aerosol transport model with a finer grid size over a longer period than in our previous study. As a result, we found that the cloud microphysics module influences the aerosol distributions through both aerosol wet deposition and aerosol–cloud interactions.
Alexander de Meij, Cornelis Cuvelier, Philippe Thunis, Enrico Pisoni, and Bertrand Bessagnet
Geosci. Model Dev., 17, 587–606, https://doi.org/10.5194/gmd-17-587-2024, https://doi.org/10.5194/gmd-17-587-2024, 2024
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In our study the robustness of the model responses to emission reductions in the EU is assessed when the emission data are changed. Our findings are particularly important to better understand the uncertainties associated to the emission inventories and how these uncertainties impact the level of accuracy of the resulting air quality modelling, which is a key for designing air quality plans. Also crucial is the choice of indicator to avoid misleading interpretations of the results.
Haiqin Li, Georg A. Grell, Ravan Ahmadov, Li Zhang, Shan Sun, Jordan Schnell, and Ning Wang
Geosci. Model Dev., 17, 607–619, https://doi.org/10.5194/gmd-17-607-2024, https://doi.org/10.5194/gmd-17-607-2024, 2024
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We developed a simple and realistic method to provide aerosol emissions for aerosol-aware microphysics in a numerical weather forecast model. The cloud-radiation differences between the experimental (EXP) and control (CTL) experiments responded to the aerosol differences. The strong positive precipitation biases over North America and Europe from the CTL run were significantly reduced in the EXP run. This study shows that a realistic representation of aerosol emissions should be considered.
Nathan Patrick Arnold
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-245, https://doi.org/10.5194/gmd-2023-245, 2024
Revised manuscript accepted for GMD
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Earth System Models often represent the land surface at smaller scales than the atmosphere, but surface-atmosphere coupling uses only aggregated surface properties. This study presents a method to allow heterogeneous surface properties to modify boundary layer updrafts. The method is tested in single column experiments. Updraft properties are found to reasonably covary with surface conditions, and simulated boundary layer variability is enhanced over more heterogeneous land surfaces.
Giancarlo Ciarelli, Sara Tahvonen, Arineh Cholakian, Manuel Bettineschi, Bruno Vitali, Tuukka Petäjä, and Federico Bianchi
Geosci. Model Dev., 17, 545–565, https://doi.org/10.5194/gmd-17-545-2024, https://doi.org/10.5194/gmd-17-545-2024, 2024
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The terrestrial ecosystem releases large quantities of biogenic gases in the Earth's Atmosphere. These gases can effectively be converted into so-called biogenic aerosol particles and, eventually, affect the Earth's climate. Climate prediction varies greatly depending on how these processes are represented in model simulations. In this study, we present a detailed model evaluation analysis aimed at understanding the main source of uncertainty in predicting the formation of biogenic aerosols.
Jiachen Liu, Eric Chen, and Shannon L. Capps
Geosci. Model Dev., 17, 567–585, https://doi.org/10.5194/gmd-17-567-2024, https://doi.org/10.5194/gmd-17-567-2024, 2024
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Air pollution harms human life and ecosystems, but its sources are complex. Scientists and policy makers use air pollution models to advance knowledge and inform control strategies. We implemented a recently developed numeral system to relate any set of model inputs, like pollutant emissions from a given activity, to all model outputs, like concentrations of pollutants harming human health. This approach will be straightforward to update when scientists discover new processes in the atmosphere.
Gerrit Kuhlmann, Erik F. M. Koene, Sandro Meier, Diego Santaren, Grégoire Broquet, Frédéric Chevallier, Janne Hakkarainen, Janne Nurmela, Laia Amorós, Johanna Tamminen, and Dominik Brunner
EGUsphere, https://doi.org/10.5194/egusphere-2023-2936, https://doi.org/10.5194/egusphere-2023-2936, 2024
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We present a Python software library for data-driven emission quantification (ddeq). It can be used to determine the emissions of hot spots (cities, power plants and industry) from remote sensing images using different methods. ddeq can be extended for new datasets and methods, providing a powerful community tool for users and developers. The application of the methods is shown using Jupyter Notebooks included in the library.
Kun Zheng, Qiya Tan, Huihua Ruan, Jinbiao Zhang, Cong Luo, Siyu Tang, Yunlei Yi, Yugang Tian, and Jianmei Cheng
Geosci. Model Dev., 17, 399–413, https://doi.org/10.5194/gmd-17-399-2024, https://doi.org/10.5194/gmd-17-399-2024, 2024
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Radar echo extrapolation is the common method in precipitation nowcasting. Deep learning has potential in extrapolation. However, the existing models have low prediction accuracy for heavy rainfall. In this study, the prediction accuracy is improved by suppressing the blurring effect of rain distribution and reducing the negative bias. The results show that our model has better performance, which is useful for urban operation and flood prevention.
Li Pan, Partha S. Bhattacharjee, Li Zhang, Raffaele Montuoro, Barry Baker, Jeff McQueen, Georg A. Grell, Stuart A. McKeen, Shobha Kondragunta, Xiaoyang Zhang, Gregory J. Frost, Fanglin Yang, and Ivanka Stajner
Geosci. Model Dev., 17, 431–447, https://doi.org/10.5194/gmd-17-431-2024, https://doi.org/10.5194/gmd-17-431-2024, 2024
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A GEFS-Aerosols simulation was conducted from 1 September 2019 to 30 September 2020 to evaluate the model performance of GEFS-Aerosols. The purpose of this study was to understand how aerosol chemical and physical processes affect ambient aerosol concentrations by placing aerosol wet deposition, dry deposition, reactions, gravitational deposition, and emissions into the aerosol mass balance equation.
Sean Raffuse, Susan O'Neill, and Rebecca Schmidt
Geosci. Model Dev., 17, 381–397, https://doi.org/10.5194/gmd-17-381-2024, https://doi.org/10.5194/gmd-17-381-2024, 2024
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Large wildfires are increasing throughout the western United States, and wildfire smoke is hazardous to public health. We developed a suite of tools called rapidfire for estimating particle pollution during wildfires using routinely available data sets. rapidfire uses official air monitoring, satellite data, meteorology, smoke modeling, and low-cost sensors. Estimates from rapidfire compare well with ground monitors and are being used in public health studies across California.
Manuel F. Schmid, Marco G. Giometto, Gregory A. Lawrence, and Marc B. Parlange
Geosci. Model Dev., 17, 321–333, https://doi.org/10.5194/gmd-17-321-2024, https://doi.org/10.5194/gmd-17-321-2024, 2024
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Turbulence-resolving flow models have strict performance requirements, as simulations often run for weeks using hundreds of processes. Many flow scenarios also require the flexibility to modify physical and numerical models for problem-specific requirements. With a new code written in Julia we hope to make such adaptations easier without compromising on performance. In this paper we discuss the modeling approach and present validation and performance results.
Yafang Guo, Chayan Roychoudhury, Mohammad Amin Mirrezaei, Rajesh Kumar, Armin Sorooshian, and Avelino F. Arellano
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-234, https://doi.org/10.5194/gmd-2023-234, 2024
Revised manuscript accepted for GMD
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This research focuses on surface ozone (O3) pollution in Arizona, a historically air quality-challenged arid/semi-arid region in the US. The unique characteristics of semi-arid/arid regions, e.g., intense heat, minimal moisture, persistent desert shrubs, play a vital role in comprehending O3 exceedances. Using the WRF-Chem model, we analyzed O3 levels in the pre-monsoon month, revealing the model's skill in capturing diurnal and MDA8 O3 levels.
Marie-Noëlle Bouin, Cindy Lebeaupin Brossier, Sylvie Malardel, Aurore Voldoire, and César Sauvage
Geosci. Model Dev., 17, 117–141, https://doi.org/10.5194/gmd-17-117-2024, https://doi.org/10.5194/gmd-17-117-2024, 2024
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In numerical models, the turbulent exchanges of heat and momentum at the air–sea interface are not represented explicitly but with parameterisations depending on the surface parameters. A new parameterisation of turbulent fluxes (WASP) has been implemented in the surface model SURFEX v8.1 and validated on four case studies. It combines a close fit to observations including cyclonic winds, a dependency on the wave growth rate, and the possibility of being used in atmosphere–wave coupled models.
Michal Belda, Nina Benešová, Jaroslav Resler, Peter Huszár, Ondřej Vlček, Pavel Krč, Jan Karlický, Pavel Juruš, and Kryštof Eben
EGUsphere, https://doi.org/10.5194/egusphere-2023-2740, https://doi.org/10.5194/egusphere-2023-2740, 2024
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For modeling atmospheric chemistry, it is necessary to provide data on emissions of pollutants. These can come from various sources and in various forms and preprocessing of the data to be ingestible by chemistry models can be quite challenging. We developed the FUME processor to use a database layer that internally transforms all input data into a rigid structure facilitating further processing to allow emission processing from continental to street scale.
Najmeh Kaffashzadeh and Abbas Ali Aliakbari Bidokhti
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-226, https://doi.org/10.5194/gmd-2023-226, 2024
Revised manuscript accepted for GMD
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Reanalysis data have been widely used as an initial condition for the daily forecast of the atmosphere or boundary conditions in regional models, for the study of climate change, and as proxies to complement insufficient in situ measurements. This paper assesses the capability of two state-of-the-art global datasets in simulating surface ozone over Iran using a new methodology.
Zehua Bai, Qizhong Wu, Kai Cao, Yiming Sun, and Huaqiong Cheng
EGUsphere, https://doi.org/10.5194/egusphere-2023-2962, https://doi.org/10.5194/egusphere-2023-2962, 2024
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There are relatively limited researches on the application of scientific computing on RISC CPU platforms. The MIPS architecture CPUs, a type of RISC CPU, have distinct advantages in energy efficiency and scalability. In this study, the air quality modeling system can run stably on MIPS CPU platform, and the experiment results verify the stability of scientific computing on the platform. The work provides a technical foundation for the scientific application based on MIPS CPU platforms.
Lukas Fehr, Chris McLinden, Debora Griffin, Daniel Zawada, Doug Degenstein, and Adam Bourassa
Geosci. Model Dev., 16, 7491–7507, https://doi.org/10.5194/gmd-16-7491-2023, https://doi.org/10.5194/gmd-16-7491-2023, 2023
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This work highlights upgrades to SASKTRAN, a model that simulates sunlight interacting with the atmosphere to help measure trace gases. The upgrades were verified by detailed comparisons between different numerical methods. A case study was performed using SASKTRAN’s multidimensional capabilities, which found that ignoring horizontal variation in the atmosphere (a common practice in the field) can introduce non-negligible errors where there is snow or high pollution.
Sylvain Mailler, Romain Pennel, Laurent Menut, and Arineh Cholakian
Geosci. Model Dev., 16, 7509–7526, https://doi.org/10.5194/gmd-16-7509-2023, https://doi.org/10.5194/gmd-16-7509-2023, 2023
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We show that a new advection scheme named PPM + W (piecewise parabolic method + Walcek) offers geoscientific modellers an alternative, high-performance scheme designed for Cartesian-grid advection, with improved performance over the classical PPM scheme. The computational cost of PPM + W is not higher than that of PPM. With improved accuracy and controlled computational cost, this new scheme may find applications in chemistry-transport models, ocean models or atmospheric circulation models.
David R. Shaw, Toby J. Carter, Helen L. Davies, Ellen Harding-Smith, Elliott C. Crocker, Georgia Beel, Zixu Wang, and Nicola Carslaw
Geosci. Model Dev., 16, 7411–7431, https://doi.org/10.5194/gmd-16-7411-2023, https://doi.org/10.5194/gmd-16-7411-2023, 2023
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Exposure to air pollution is one of the greatest risks to human health, and it is indoors, where we spend upwards of 90 % of our time, that our exposure is greatest. The INdoor CHEMical model in Python (INCHEM-Py) is a new, community-led box model that tracks the evolution and fate of atmospheric chemical pollutants indoors. We have shown the processes simulated by INCHEM-Py, its ability to model experimental data and how it may be used to develop further understanding of indoor air chemistry.
Willem E. van Caspel, David Simpson, Jan Eiof Jonson, Anna M. K. Benedictow, Yao Ge, Alcide di Sarra, Giandomenico Pace, Massimo Vieno, Hannah L. Walker, and Mathew R. Heal
Geosci. Model Dev., 16, 7433–7459, https://doi.org/10.5194/gmd-16-7433-2023, https://doi.org/10.5194/gmd-16-7433-2023, 2023
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Radiation coming from the sun is essential to atmospheric chemistry, driving the breakup, or photodissociation, of atmospheric molecules. This in turn affects the chemical composition and reactivity of the atmosphere. The representation of photodissociation effects is therefore essential in atmospheric chemistry modeling. One such model is the EMEP MSC-W model, for which a new way of calculating the photodissociation rates is tested and evaluated in this paper.
Jungmin Lee, Walter M. Hannah, and David C. Bader
Geosci. Model Dev., 16, 7275–7287, https://doi.org/10.5194/gmd-16-7275-2023, https://doi.org/10.5194/gmd-16-7275-2023, 2023
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Representing accurate land–atmosphere interaction processes is overlooked in weather and climate models. In this study, we propose three methods to represent land–atmosphere coupling in the Energy Exascale Earth System Model (E3SM) with the Multi-scale Modeling Framework (MMF) approach. In this study, we introduce spatially homogeneous and heterogeneous land–atmosphere interaction processes within the cloud-resolving model domain. Our 5-year simulations reveal only small differences.
Laurent Menut, Bertrand Bessagnet, Arineh Cholakian, Guillaume Siour, Sylvain Mailler, and Romain Pennel
Geosci. Model Dev. Discuss., https://doi.org/10.5194/gmd-2023-209, https://doi.org/10.5194/gmd-2023-209, 2023
Revised manuscript accepted for GMD
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This study is about the modelling of the atmospheric composition in Europe and during the summer 2022, when massive wildfires were observed. It is a sensitivity study dedicated to the relative impact of two modelling processes able to modify the meteorology used for the calculation of the atmospheric chemistry and transport of pollutants.
Cited articles
Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic
carbon during its gas-phase tropospheric oxidation: development of an
explicit model based on a self generating approach, Atmos. Chem. Phys., 5,
2497–2517, https://doi.org/10.5194/acp-5-2497-2005, 2005.
Barley, M., Topping, D. O., Jenkin, M. E., and McFiggans, G.: Sensitivities
of the absorptive partitioning model of secondary organic aerosol formation
to the inclusion of water, Atmos. Chem. Phys., 9, 2919–2932,
https://doi.org/10.5194/acp-9-2919-2009, 2009.
Barley, M. H., Topping, D., Lowe, D., Utembe, S., and McFiggans, G.: The
sensitivity of secondary organic aerosol (SOA) component partitioning to the
predictions of component properties – Part 3: Investigation of condensed
compounds generated by a near-explicit model of VOC oxidation, Atmos. Chem.
Phys., 11, 13145–13159, https://doi.org/10.5194/acp-11-13145-2011, 2011.
Barley, M. H., Topping, D. O., and McFiggans, G.: Critical Assessment of
Liquid
Density Estimation Methods for Multifunctional Organic Compounds and Their
Use in Atmospheric Science, J. Phys. Chem. A, 117, 3428–3441, 2013.
Bas, G. L.: The Molecular Volume of Liquid Chemical Compounds, Longmans, New York, NY, USA,
1915.
Bilde, M., Barsanti, K., Booth, M., Cappa, C. D., Donahue, N. M.,
Emanuelsson,
E. U., McFiggans, G., Krieger, U. K., Marcolli, C., Tropping, D., Ziemann,
P., Barley, M., Clegg, S., Dennis-Smither, B., Hallquist, M., Hallquist,
A. M., Khlystov, A., Kulmala, M., Mogensen, D., Percival, C. J., Pope, F.,
Reid, J. P., da Silva, M. A. V. R., Rosenoern, T., Salo, K., Soonsin, V. P.,
Yli-Juuti, T., Prisle, N. L., Pagels, J., Rarey, J., Zardini, A. A., and
Riipinen, I.: Saturation Vapor Pressures and Transition Enthalpies of
Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic
Acids to Complex Mixtures, Chem. Rev., 115, 4115–4156, 2015.
Choi, M. Y. and Chan, C. K.: The effects of organic species on the
hygroscopic
behaviors of inorganic aerosols, Environ. Sci. Technol., 36,
2422–2428, 2002.
Compernolle, S., Ceulemans, K., and Müller, J.-F.: EVAPORATION: a new
vapour pressure estimation methodfor organic molecules including
non-additivity and intramolecular interactions, Atmos. Chem. Phys., 11,
9431–9450, https://doi.org/10.5194/acp-11-9431-2011, 2011.
Donahue, N. M., Robinson, A. L., Stanier, C. O., and Pandis, S. N.: Coupled
partitioning, dilution, and chemical aging of semivolatile organics,
Environ. Sci. Technol., 40, 2635–2643, 2006.
Donahue, N. M., Epstein, S. A., Pandis, S. N., and Robinson, A. L.: A
two-dimensional volatility basis set: 1. organic-aerosol mixing
thermodynamics, Atmos. Chem. Phys., 11, 3303–3318,
https://doi.org/10.5194/acp-11-3303-2011, 2011.
Fredenslund, A., Jones, R. L., and Prausnitz, J. M.: Group-Contribution
Estimation of Activity-Coefficients in Nonideal Liquid-Mixtures, Aiche
J., 21, 1086–1099,
1975.
Girolami, G. S.: A Simple “Back of the Envelope” Method for Estimating the
Densities and Molecular Volume of Liquids and Volumes, J. Chem.
Educ., 71, 962–964, 1994.
Hallquist, M., Wenger, J. C., Baltensperger, U., Rudich, Y., Simpson, D.,
Claeys, M., Dommen, J., Donahue, N. M., George, C., Goldstein, A. H.,
Hamilton, J. F., Herrmann, H., Hoffmann, T., Iinuma, Y., Jang, M., Jenkin, M.
E., Jimenez, J. L., Kiendler-Scharr, A., Maenhaut, W., McFiggans, G., Mentel,
Th. F., Monod, A., Prévôt, A. S. H., Seinfeld, J. H., Surratt, J. D.,
Szmigielski, R., and Wildt, J.: The formation, properties and impact of
secondary organic aerosol: current and emerging issues, Atmos. Chem. Phys.,
9, 5155–5236, https://doi.org/10.5194/acp-9-5155-2009, 2009.
Jenkin, M. E., Wyche, K. P., Evans, C. J., Carr, T., Monks, P. S., Alfarra,
M. R., Barley, M. H., McFiggans, G. B., Young, J. C., and Rickard, A. R.:
Development and chamber evaluation of the MCM v3.2 degradation scheme for
β-caryophyllene, Atmos. Chem. Phys., 12, 5275–5308,
https://doi.org/10.5194/acp-12-5275-2012, 2012.
Joback, K. G. and Reid, R. C.: Estimation of Pure-Component Properties from
Group-Contributions, Chem. Eng. Commun., 57, 233–243, 1987.
Kreidenweis, S. M., Koehler, K., DeMott, P. J., Prenni, A. J., Carrico, C.,
and Ervens, B.: Water activity and activation diameters from hygroscopicity
data – Part I: Theory and application to inorganic salts, Atmos. Chem.
Phys., 5, 1357–1370, https://doi.org/10.5194/acp-5-1357-2005, 2005.
Marcolli, C. and Peter, Th.: Water activity in polyol/water systems: new
UNIFAC parameterization, Atmos. Chem. Phys., 5, 1545–1555,
https://doi.org/10.5194/acp-5-1545-2005, 2005.
McFiggans, G., Topping, D. O., and Barley, M. H.: The sensitivity of
secondary organic aerosol component partitioning to the predictions of
component properties – Part 1: A systematic evaluation of some available
estimation techniques, Atmos. Chem. Phys., 10, 10255–10272,
https://doi.org/10.5194/acp-10-10255-2010, 2010.
Myrdal, P. B. and Yalkowsky, S. H.: Estimating pure component vapor pressures
of complex organic molecules, Ind. Eng. Chem. Res.,
36, 2494–2499, 1997.
Nannoolal, Y., Rarey, J., Ramjugernath, D., and Cordes, W.: Estimation of
pure component properties Part 1. Estimation of the normal boiling point of
non-electrolyte organic compounds via group contributions and group
interactions, Fluid Phase Equilibr., 226, 45–63, 2004.
Nannoolal, Y., Rarey, J., and Ramjugernath, D.: Estimation of pure component
properties. Part 2. Estimation of critical property data by group
contribution, Fluid Phase Equilibr., 252, 1–27, 2007.
Nannoolal, Y., Rarey, J., and Ramjugernath, D.: Estimation of pure component
properties – Part 3. Estimation of the vapor pressure of non-electrolyte
organic compounds via group contributions and group interactions, Fluid Phase
Equilibr., 269, 117–133,
2008.
O'Boyle, N. M., Morley, C., and Hutchison, G. R.: Pybel: a Python wrapper for
the OpenBabel cheminformatics toolkit, Chem. Cent. J., 2, 5, https://doi.org/10.1186/1752-153X-2-5, 2008.
O'meara, S., Booth, A. M., Barley, M. H., Topping, D., and McFiggans, G.: An
assessment of vapour pressure estimation methods, Phys. Chem. Chem.
Phys., 16, 19453–19469, 2014.
Pankow, J. F.: An Absorption-Model of the Gas Aerosol Partitioning Involved
in the Formation of Secondary Organic Aerosol, Atmos. Environ., 28, 189–193,
1994.
Poling, B. E., Prausnitz, J. M., and O'Connell, J. P.: Properties of Gases
and Liquids,
Fifth Edition, McGraw-Hill Education, New York, Chicago, San Francisco,
Athens, London, Madrid, Mexico City, Milan, New Delhi, Singapore, Sydney,
Toronto, 2001.
Ruggeri, G. and Takahama, S.: Technical Note: Development of chemoinformatic
tools to enumerate functional groups in molecules for organic aerosol
characterization, Atmos. Chem. Phys. Discuss., 15, 33631–33674,
https://doi.org/10.5194/acpd-15-33631-2015, 2015.
Schell, B., Ackermann, I. J., Hass, H., Binkowski, F. S., and Ebel, A.:
Modeling the formation of secondary organic aerosol within a comprehensive
air quality model system, J. Geophys. Res., 106,
28275–28293, 2001.
Stein, S. E. and Brown, R. L.: Estimation of Normal Boiling Points from Group
Contributions, Journal of Chemical Information and Computer Sciences, 34,
581–587, 1994.
Topping, D., Connolly, P., and McFiggans, G.: Cloud droplet number enhanced
by co-condensation of organic vapours, Nat. Geosci., 6, 443–446, 2013.
Topping, D. O. and McFiggans, G.: Tight coupling of particle size, number and
composition in atmospheric cloud droplet activation, Atmos. Chem. Phys., 12,
3253–3260, https://doi.org/10.5194/acp-12-3253-2012, 2012.
Topping, D. O., McFiggans, G. B., and Coe, H.: A curved multi-component
aerosol hygroscopicity model framework: Part 2 – Including organic
compounds, Atmos. Chem. Phys., 5, 1223–1242, https://doi.org/10.5194/acp-5-1223-2005,
2005.
Zuend, A., Marcolli, C., Luo, B. P., and Peter, T.: A thermodynamic model of
mixed organic-inorganic aerosols to predict activity coefficients, Atmos.
Chem. Phys., 8, 4559–4593, https://doi.org/10.5194/acp-8-4559-2008, 2008.
Short summary
In this paper we describe the development and application of a new web-based and open-source facility, UManSysProp (http://umansysprop .seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN activation potential.
In this paper we describe the development and application of a new web-based and open-source...
