Articles | Volume 15, issue 18
https://doi.org/10.5194/gmd-15-7139-2022
© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/gmd-15-7139-2022
© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Model description paper
| 
22 Sep 2022
Model description paper |
| 22 Sep 2022
| 22 Sep 2022
MultilayerPy (v1.0): a Python-based framework for building, running and optimising kinetic multi-layer models of aerosols and films
Adam Milsom
School of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham, UK
Amy Lees
School of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham, UK
Adam M. Squires
Department of Chemistry, University of Bath, South Building, Soldier Down Ln, Claverton Down, Bath, UK
School of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham, UK
Department of Meteorology, University of Reading, Whiteknights, Earley Gate, Reading, UK
Related authors
Rosalie H. Shepherd, Martin D. King, Andrew D. Ward, Edward J. Stuckey, Rebecca J. L. Welbourn, Neil Brough, Adam Milsom, Christian Pfrang, and Thomas Arnold
Atmos. Chem. Phys., 25, 2569–2588, https://doi.org/10.5194/acp-25-2569-2025, https://doi.org/10.5194/acp-25-2569-2025, 2025
Short summary
Short summary
Thin film formation at the air–water interface from material extracted from atmospheric aerosol was demonstrated, supporting the core–shell morphology. Film thicknesses were approximately 10 Å and 17 Å for urban and remote extracts, respectively. Exposure to gas-phase OH radicals showed fast reactions and short lifetimes of around 1 h. The effect on the Earth's radiative balance indicated that removing half of the film could significantly increase the top-of-atmosphere albedo for urban films.
Sophie A. Mills, Adam Milsom, Christian Pfrang, A. Rob MacKenzie, and Francis D. Pope
Atmos. Meas. Tech., 16, 4885–4898, https://doi.org/10.5194/amt-16-4885-2023, https://doi.org/10.5194/amt-16-4885-2023, 2023
Short summary
Short summary
Pollen grains are important components of the atmosphere and have the potential to impact upon cloud processes via their ability to help in the formation of rain droplets. This study investigates the hygroscopicity of two different pollen species using an acoustic levitator. Pollen grains are levitated, and their response to changes in relative humidity is investigated. A key advantage of this method is that it is possible study pollen shape under varying environmental conditions.
Adam Milsom, Shaojun Qi, Ashmi Mishra, Thomas Berkemeier, Zhenyu Zhang, and Christian Pfrang
Atmos. Chem. Phys., 23, 10835–10843, https://doi.org/10.5194/acp-23-10835-2023, https://doi.org/10.5194/acp-23-10835-2023, 2023
Short summary
Short summary
Aerosols and films are found indoors and outdoors. Our study measures and models reactions of a cooking aerosol proxy with the atmospheric oxidant ozone relying on a low-cost but sensitive technique based on mass changes and film rigidity. We found that film morphology changed and film rigidity increased with evidence of surface crust formation during ozone exposure. Our modelling results demonstrate clear potential to take this robust method to the field for reaction monitoring.
Adam Milsom, Adam M. Squires, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 22, 4895–4907, https://doi.org/10.5194/acp-22-4895-2022, https://doi.org/10.5194/acp-22-4895-2022, 2022
Short summary
Short summary
Cooking emissions can self-organise into nanostructured lamellar bilayers, and this can influence reaction kinetics. We developed a kinetic multi-layer model-based description of decay data we obtained from laboratory experiments of the ozonolysis of coated films of such a self-organised system, demonstrating a decreased diffusivity for both oleic acid and ozone. Nanostructure formation can thus increase the reactive half-life of oleic acid by days under typical indoor and outdoor conditions.
Adam Milsom, Adam M. Squires, Jacob A. Boswell, Nicholas J. Terrill, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 21, 15003–15021, https://doi.org/10.5194/acp-21-15003-2021, https://doi.org/10.5194/acp-21-15003-2021, 2021
Short summary
Short summary
Atmospheric aerosols can be solid, semi-solid or liquid. This phase state may impact key aerosol processes such as oxidation and water uptake, affecting cloud droplet formation and urban air pollution. We have observed a solid crystalline organic phase in a levitated proxy for cooking emissions, oleic acid. Spatially resolved structural changes were followed during ageing by X-ray scattering, revealing phase gradients, aggregate products and a markedly reduced ozonolysis reaction rate.
Benjamin Woden, Maximilian W. A. Skoda, Adam Milsom, Curtis Gubb, Armando Maestro, James Tellam, and Christian Pfrang
Atmos. Chem. Phys., 21, 1325–1340, https://doi.org/10.5194/acp-21-1325-2021, https://doi.org/10.5194/acp-21-1325-2021, 2021
Short summary
Short summary
Atmospheric aerosols contain a large amount of organic compounds, whose oxidation affects their physical properties through a process known as ageing. We have simulated atmospheric ageing experimentally to elucidate the nature and behaviour of residual surface films. Our results show an increasing amount of residue at near-zero temperatures, demonstrating that an inert product film may build up during droplet ageing, even if only ordinarily short-lived reactive species are initially emitted.
Andrea Mazzeo, Christian Pfrang, and Zaheer Ahmad Nasir
EGUsphere, https://doi.org/10.5194/egusphere-2025-783, https://doi.org/10.5194/egusphere-2025-783, 2025
Short summary
Short summary
Indoor air pollution is a serious public health risk. There is an urgent need to understand how various sources contribute to air pollution over time in homes, workplaces, vehicles, and recreational areas. The InAPI tool is built on a database of indoor air pollutants in the UK. It organizes information about pollutants, environments, and activities, and provides data on indoor pollutant levels and their emission rates. This is crucial to guide future research in managing indoor air quality.
Rosalie H. Shepherd, Martin D. King, Andrew D. Ward, Edward J. Stuckey, Rebecca J. L. Welbourn, Neil Brough, Adam Milsom, Christian Pfrang, and Thomas Arnold
Atmos. Chem. Phys., 25, 2569–2588, https://doi.org/10.5194/acp-25-2569-2025, https://doi.org/10.5194/acp-25-2569-2025, 2025
Short summary
Short summary
Thin film formation at the air–water interface from material extracted from atmospheric aerosol was demonstrated, supporting the core–shell morphology. Film thicknesses were approximately 10 Å and 17 Å for urban and remote extracts, respectively. Exposure to gas-phase OH radicals showed fast reactions and short lifetimes of around 1 h. The effect on the Earth's radiative balance indicated that removing half of the film could significantly increase the top-of-atmosphere albedo for urban films.
Adam Milsom, Adam M. Squires, Ben Laurence, Ben Wōden, Andrew J. Smith, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 24, 13571–13586, https://doi.org/10.5194/acp-24-13571-2024, https://doi.org/10.5194/acp-24-13571-2024, 2024
Short summary
Short summary
We followed nano-structural changes in mixtures found in urban organic aerosol emissions (oleic acid, sodium oleate and fructose) during humidity change and ozone exposure. We demonstrate that self-assembly of fatty acid nanostructures can impact water uptake and chemical reactivity, affecting atmospheric lifetimes, urban air quality (preventing harmful emissions from degradation and enabling their long-range transport) and climate (affecting cloud formation), with implications for human health.
Sophie A. Mills, Adam Milsom, Christian Pfrang, A. Rob MacKenzie, and Francis D. Pope
Atmos. Meas. Tech., 16, 4885–4898, https://doi.org/10.5194/amt-16-4885-2023, https://doi.org/10.5194/amt-16-4885-2023, 2023
Short summary
Short summary
Pollen grains are important components of the atmosphere and have the potential to impact upon cloud processes via their ability to help in the formation of rain droplets. This study investigates the hygroscopicity of two different pollen species using an acoustic levitator. Pollen grains are levitated, and their response to changes in relative humidity is investigated. A key advantage of this method is that it is possible study pollen shape under varying environmental conditions.
Adam Milsom, Shaojun Qi, Ashmi Mishra, Thomas Berkemeier, Zhenyu Zhang, and Christian Pfrang
Atmos. Chem. Phys., 23, 10835–10843, https://doi.org/10.5194/acp-23-10835-2023, https://doi.org/10.5194/acp-23-10835-2023, 2023
Short summary
Short summary
Aerosols and films are found indoors and outdoors. Our study measures and models reactions of a cooking aerosol proxy with the atmospheric oxidant ozone relying on a low-cost but sensitive technique based on mass changes and film rigidity. We found that film morphology changed and film rigidity increased with evidence of surface crust formation during ozone exposure. Our modelling results demonstrate clear potential to take this robust method to the field for reaction monitoring.
Adam Milsom, Adam M. Squires, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 22, 4895–4907, https://doi.org/10.5194/acp-22-4895-2022, https://doi.org/10.5194/acp-22-4895-2022, 2022
Short summary
Short summary
Cooking emissions can self-organise into nanostructured lamellar bilayers, and this can influence reaction kinetics. We developed a kinetic multi-layer model-based description of decay data we obtained from laboratory experiments of the ozonolysis of coated films of such a self-organised system, demonstrating a decreased diffusivity for both oleic acid and ozone. Nanostructure formation can thus increase the reactive half-life of oleic acid by days under typical indoor and outdoor conditions.
Adam Milsom, Adam M. Squires, Jacob A. Boswell, Nicholas J. Terrill, Andrew D. Ward, and Christian Pfrang
Atmos. Chem. Phys., 21, 15003–15021, https://doi.org/10.5194/acp-21-15003-2021, https://doi.org/10.5194/acp-21-15003-2021, 2021
Short summary
Short summary
Atmospheric aerosols can be solid, semi-solid or liquid. This phase state may impact key aerosol processes such as oxidation and water uptake, affecting cloud droplet formation and urban air pollution. We have observed a solid crystalline organic phase in a levitated proxy for cooking emissions, oleic acid. Spatially resolved structural changes were followed during ageing by X-ray scattering, revealing phase gradients, aggregate products and a markedly reduced ozonolysis reaction rate.
Benjamin Woden, Maximilian W. A. Skoda, Adam Milsom, Curtis Gubb, Armando Maestro, James Tellam, and Christian Pfrang
Atmos. Chem. Phys., 21, 1325–1340, https://doi.org/10.5194/acp-21-1325-2021, https://doi.org/10.5194/acp-21-1325-2021, 2021
Short summary
Short summary
Atmospheric aerosols contain a large amount of organic compounds, whose oxidation affects their physical properties through a process known as ageing. We have simulated atmospheric ageing experimentally to elucidate the nature and behaviour of residual surface films. Our results show an increasing amount of residue at near-zero temperatures, demonstrating that an inert product film may build up during droplet ageing, even if only ordinarily short-lived reactive species are initially emitted.
Mohammed S. Alam, Leigh R. Crilley, James D. Lee, Louisa J. Kramer, Christian Pfrang, Mónica Vázquez-Moreno, Milagros Ródenas, Amalia Muñoz, and William J. Bloss
Atmos. Meas. Tech., 13, 5977–5991, https://doi.org/10.5194/amt-13-5977-2020, https://doi.org/10.5194/amt-13-5977-2020, 2020
Short summary
Short summary
We report on the interference arising in measurements of nitrogen oxides (NOx) from the presence of a range of alkenes in sampled air when using the most widespread air quality monitoring technique for chemiluminescence detection. Interferences of up to 11 % are reported, depending upon the alkene present and conditions used. Such interferences may be of substantial importance for the interpretation of ambient NOx data, particularly for high volatile organic compound and low NOx environments.
Cited articles
Abbatt, J. P. D. and Wang, C.:
The atmospheric chemistry of indoor environments, Environ. Sci.-Proc. Imp., 22, 25–48, https://doi.org/10.1039/c9em00386j, 2020.
Berkemeier, T., Ammann, M., Krieger, U. K., Peter, T., Spichtinger, P., Pöschl, U., Shiraiwa, M., and Huisman, A. J.:
Technical note: Monte Carlo genetic algorithm (MCGA) for model analysis of multiphase chemical kinetics to determine transport and reaction rate coefficients using multiple experimental data sets, Atmos. Chem. Phys., 17, 8021–8029, https://doi.org/10.5194/acp-17-8021-2017, 2017.
Berkemeier, T., Mishra, A., Mattei, C., Huisman, A. J., Krieger, U. K., and Pöschl, U.:
Ozonolysis of Oleic Acid Aerosol Revisited: Multiphase Chemical Kinetics and Reaction Mechanisms, ACS Earth Sp. Chem., 5, 3313–3323, https://doi.org/10.1021/acsearthspacechem.1c00232, 2021.
Dennis-Smither, B. J., Miles, R. E. H., and Reid, J. P.:
Oxidative aging of mixed oleic acid/sodium chloride aerosol particles, J. Geophys. Res.-Atmos., 117, 1–13, https://doi.org/10.1029/2012JD018163, 2012.
Foreman-Mackey, D., Hogg, D. W., Lang, D., and Goodman, J.:
emcee: The MCMC Hammer, Publ. Astron. Soc. Pac., 125, 306–312, https://doi.org/10.1086/670067, 2013.
Gallimore, P. J., Griffiths, P. T., Pope, F. D., Reid, J. P., and Kalberer, M.:
Comprehensive modeling study of ozonolysis of oleic acid aerosol based on real-time, online measurements of aerosol composition, J. Geophys. Res., 122, 4364–4377, https://doi.org/10.1002/2016JD026221, 2017.
González-Labrada, E., Schmidt, R., and DeWolf, C. E.:
Kinetic analysis of the ozone processing of an unsaturated organic monolayer as a model of an aerosol surface, Phys. Chem. Chem. Phys., 9, 5814–5821, https://doi.org/10.1039/b707890k, 2007.
Hearn, J. D. and Smith, G. D.:
Kinetics and product studies for ozonolysis reactions of organic particles using aerosol CIMS, J. Phys. Chem. A, 108, 10019–10029, https://doi.org/10.1021/jp0404145, 2004.
Hogg, D. W. and Foreman-Mackey, D.:
Data Analysis Recipes: Using Markov Chain Monte Carlo, Astrophys. J. Suppl. S., 236, 11, https://doi.org/10.3847/1538-4365/aab76e, 2018.
Hosny, N. A., Fitzgerald, C., Tong, C., Kalberer, M., Kuimova, M. K., and Pope, F. D.:
Fluorescent lifetime imaging of atmospheric aerosols: A direct probe of aerosol viscosity, Faraday Discuss., 165, 343–356, https://doi.org/10.1039/c3fd00041a, 2013.
Hosny, N. A., Fitzgerald, C., Vyšniauskas, A., Athanasiadis, A., Berkemeier, T., Uygur, N., Pöschl, U., Shiraiwa, M., Kalberer, M., Pope, F. D., and Kuimova, M. K.:
Direct imaging of changes in aerosol particle viscosity upon hydration and chemical aging, Chem. Sci., 7, 1357–1367, https://doi.org/10.1039/c5sc02959g, 2016.
Hua, A. K., Lakey, P. S. J., and Shiraiwa, M.:
Multiphase Kinetic Multilayer Model Interfaces for Simulating Surface and Bulk Chemistry for Environmental and Atmospheric Chemistry Teaching, J. Chem. Educ., 99, 1246–1254, https://doi.org/10.1021/acs.jchemed.1c00931, 2022.
Huang, L. and Topping, D.:
JlBox v1.1: a Julia-based multi-phase atmospheric chemistry box model, Geosci. Model Dev., 14, 2187–2203, https://doi.org/10.5194/gmd-14-2187-2021, 2021.
Huang, Y., Mahrt, F., Xu, S., Shiraiwa, M., Zuend, A., and Bertram, A. K.:
Coexistence of three liquid phases in individual atmospheric aerosol particles, P. Natl. Acad. Sci. USA, 118, e2102512118, https://doi.org/10.1073/pnas.2102512118, 2021.
Hung, H. M., Katrib, Y., and Martin, S. T.:
Products and mechanisms of the reaction of oleic acid with ozone and nitrate radical, J. Phys. Chem. A, 109, 4517–4530, https://doi.org/10.1021/jp0500900, 2005.
King, M. D., Thompson, K. C., and Ward, A. D.:
Laser tweezers raman study of optically trapped aerosol droplets of seawater and oleic acid reacting with ozone: Implications for cloud-droplet properties, J. Am. Chem. Soc., 126, 16710–16711, https://doi.org/10.1021/ja044717o, 2004.
King, M. D., Rennie, A. R., Thompson, K. C., Fisher, F. N., Dong, C. C., Thomas, R. K., Pfrang, C., and Hughes, A. V.:
Oxidation of oleic acid at the air-water interface and its potential effects on cloud critical supersaturations, Phys. Chem. Chem. Phys., 11, 7699–7707, https://doi.org/10.1039/b906517b, 2009.
King, M. D., Jones, S. H., Lucas, C. O. M., Thompson, K. C., Rennie, A. R., Ward, A. D., Marks, A. A., Fisher, F. N., Pfrang, C., Hughes, A. V., and Campbell, R. A.:
The reaction of oleic acid monolayers with gas-phase ozone at the air water interface: The effect of sub-phase viscosity, and inert secondary components, Phys. Chem. Chem. Phys., 22, 28032–28044, https://doi.org/10.1039/d0cp03934a, 2020.
Knopf, D. A., Anthony, L. M., and Bertram, A. K.:
Reactive uptake of O3 by multicomponent and multiphase mixtures containing oleic acid, J. Phys. Chem. A, 109, 5579–5589, https://doi.org/10.1021/jp0512513, 2005.
Lakey, P. S. J., Wisthaler, A., Berkemeier, T., Mikoviny, T., Pöschl, U., and Shiraiwa, M.:
Chemical kinetics of multiphase reactions between ozone and human skin lipids: Implications for indoor air quality and health effects, Indoor Air, 27, 816–828, https://doi.org/10.1111/ina.12360, 2017.
Lakey, P. S. J., Eichler, C. M. A., Wang, C., Little, J. C., and Shiraiwa, M.:
Kinetic multi-layer model of film formation, growth, and chemistry (KM-FILM): Boundary layer processes, multi-layer adsorption, bulk diffusion, and heterogeneous reactions, Indoor Air, 31, ina.12854, https://doi.org/10.1111/ina.12854, 2021.
Lelieveld, S., Wilson, J., Dovrou, E., Mishra, A., Lakey, P. S. J., Shiraiwa, M., Pöschl, U., and Berkemeier, T.:
Hydroxyl Radical Production by Air Pollutants in Epithelial Lining Fluid Governed by Interconversion and Scavenging of Reactive Oxygen Species, Environ. Sci. Technol., 55, 14069–14079, https://doi.org/10.1021/acs.est.1c03875, 2021.
Lyu, X., Huo, Y., Yang, J., Yao, D., Li, K., Lu, H., Zeren, Y., and Guo, H.:
Real-time molecular characterization of air pollutants in a Hong Kong residence: Implication of indoor source emissions and heterogeneous chemistry, Indoor Air, 31, 1340–1352, https://doi.org/10.1111/ina.12826, 2021.
Milsom, A., Squires, A. M., Boswell, J. A., Terrill, N. J., Ward, A. D., and Pfrang, C.:
An organic crystalline state in ageing atmospheric aerosol proxies: spatially resolved structural changes in levitated fatty acid particles, Atmos. Chem. Phys., 21, 15003–15021, https://doi.org/10.5194/acp-21-15003-2021, 2021a.
Milsom, A., Squires, A. M., Woden, B., Terrill, N. J., Ward, A. D., and Pfrang, C.:
The persistence of a proxy for cooking emissions in megacities: a kinetic study of the ozonolysis of self-assembled films by simultaneous small and wide angle X-ray scattering (SAXS/WAXS) and Raman microscopy, Faraday Discuss., 226, 364–381, https://doi.org/10.1039/D0FD00088D, 2021b.
Milsom, A., Lees, A., Squires, A. M., and Pfrang, C.:
MultilayerPy, Zenodo [code], https://doi.org/10.5281/zenodo.6411188, 2022a.
Milsom, A., Squires, A. M., Ward, A. D., and Pfrang, C.:
The impact of molecular self-organisation on the atmospheric fate of a cooking aerosol proxy, Atmos. Chem. Phys., 22, 4895–4907, https://doi.org/10.5194/acp-22-4895-2022, 2022b.
Morrison, G., Lakey, P. S. J., Abbatt, J., and Shiraiwa, M.:
Indoor boundary layer chemistry modeling, Indoor Air, 29, 956–967, https://doi.org/10.1111/ina.12601, 2019.
Mu, Q., Shiraiwa, M., Octaviani, M., Ma, N., Ding, A., Su, H., Lammel, G., Pöschl, U., and Cheng, Y.:
Temperature effect on phase state and reactivity controls atmospheric multiphase chemistry and transport of PAHs, Sci. Adv., 4, eaap7314, https://doi.org/10.1126/sciadv.aap7314, 2018.
Nash, D. G., Tolocka, M. P., and Baer, T.:
The uptake of O3 by myristic acid-oleic acid mixed particles: Evidence for solid surface layers, Phys. Chem. Chem. Phys., 8, 4468–4475, https://doi.org/10.1039/b609855j, 2006.
O'Meara, S. P., Xu, S., Topping, D., Alfarra, M. R., Capes, G., Lowe, D., Shao, Y., and McFiggans, G.:
PyCHAM (v2.1.1): a Python box model for simulating aerosol chambers, Geosci. Model Dev., 14, 675–702, https://doi.org/10.5194/gmd-14-675-2021, 2021.
Perkel, J. M.:
Why Jupyter is data scientists' computational notebook of choice, Nature, 563, 145–146, https://doi.org/10.1038/d41586-018-07196-1, 2018.
Pfrang, C., Shiraiwa, M., and Pöschl, U.:
Coupling aerosol surface and bulk chemistry with a kinetic double layer model (K2-SUB): oxidation of oleic acid by ozone, Atmos. Chem. Phys., 10, 4537–4557, https://doi.org/10.5194/acp-10-4537-2010, 2010.
Pfrang, C., Shiraiwa, M., and Pöschl, U.:
Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles, Atmos. Chem. Phys., 11, 7343–7354, https://doi.org/10.5194/acp-11-7343-2011, 2011.
Pfrang, C., Sebastiani, F., Lucas, C. O. M., King, M. D., Hoare, I. D., Chang, D., and Campbell, R. A.:
Ozonolysis of methyl oleate monolayers at the air-water interface: Oxidation kinetics, reaction products and atmospheric implications, Phys. Chem. Chem. Phys., 16, 13220–13228, https://doi.org/10.1039/c4cp00775a, 2014.
Pfrang, C., Rastogi, K., Cabrera-Martinez, E. R., Seddon, A. M., Dicko, C., Labrador, A., Plivelic, T. S., Cowieson, N., and Squires, A. M.:
Complex three-dimensional self-assembly in proxies for atmospheric aerosols, Nat. Commun., 8, 1724, https://doi.org/10.1038/s41467-017-01918-1, 2017.
Pöschl, U.:
Atmospheric Aerosols: Composition, Transformation, Climate and Health Effects, Angew. Chem. Int. Edit., 44, 7520–7540, https://doi.org/10.1002/anie.200501122, 2005.
Pöschl, U., Rudich, Y., and Ammann, M.:
Kinetic model framework for aerosol and cloud surface chemistry and gas-particle interactions – Part 1: General equations, parameters, and terminology, Atmos. Chem. Phys., 7, 5989–6023, https://doi.org/10.5194/acp-7-5989-2007, 2007.
Schill, S. R., Collins, D. B., Lee, C., Morris, H. S., Novak, G. A., Prather, K. A., Quinn, P. K., Sultana, C. M., Tivanski, A. V., Zimmermann, K., Cappa, C. D., and Bertram, T. H.:
The impact of aerosol particle mixing state on the hygroscopicity of sea spray aerosol, ACS Cent. Sci., 1, 132–141, https://doi.org/10.1021/acscentsci.5b00174, 2015.
Sebastiani, F., Campbell, R. A., Rastogi, K., and Pfrang, C.:
Nighttime oxidation of surfactants at the air–water interface: effects of chain length, head group and saturation, Atmos. Chem. Phys., 18, 3249–3268, https://doi.org/10.5194/acp-18-3249-2018, 2018.
Shaw, D. and Carslaw, N.:
INCHEM-Py: An open source Python box model for indoor air chemistry, J. Open Source Softw., 6, 3224, https://doi.org/10.21105/joss.03224, 2021.
Shiraiwa, M., Pfrang, C., and Pöschl, U.:
Kinetic multi-layer model of aerosol surface and bulk chemistry (KM-SUB): the influence of interfacial transport and bulk diffusion on the oxidation of oleic acid by ozone, Atmos. Chem. Phys., 10, 3673–3691, https://doi.org/10.5194/acp-10-3673-2010, 2010.
Shiraiwa, M., Ammann, M., Koop, T., and Poschl, U.:
Gas uptake and chemical aging of semisolid organic aerosol particles, P. Natl. Acad. Sci. USA, 108, 11003–11008, https://doi.org/10.1073/pnas.1103045108, 2011.
Shiraiwa, M., Pfrang, C., Koop, T., and Pöschl, U.:
Kinetic multi-layer model of gas-particle interactions in aerosols and clouds (KM-GAP): linking condensation, evaporation and chemical reactions of organics, oxidants and water, Atmos. Chem. Phys., 12, 2777–2794, https://doi.org/10.5194/acp-12-2777-2012, 2012.
Smith, G. D., Woods, E., DeForest, C. L., Baer, T., and Miller, R. E.:
Reactive uptake of ozone by oleic acid aerosol particles: Application of single-particle mass spectrometry to heterogeneous reaction kinetics, J. Phys. Chem. A, 106, 8085–8095, https://doi.org/10.1021/jp020527t, 2002.
Sommariva, R., Cox, S., Martin, C., Borońska, K., Young, J., Jimack, P. K., Pilling, M. J., Matthaios, V. N., Nelson, B. S., Newland, M. J., Panagi, M., Bloss, W. J., Monks, P. S., and Rickard, A. R.:
AtChem (version 1), an open-source box model for the Master Chemical Mechanism, Geosci. Model Dev., 13, 169–183, https://doi.org/10.5194/gmd-13-169-2020, 2020.
Storn, R. and Price, K.:
Differential Evolution-A Simple and Efficient Heuristic for Global Optimization over Continuous Spaces, Kluwer Academic Publishers, https://doi.org/10.1023/A:1008202821328, 1997.
Stroeve, P.:
On the Diffusion of Gases in Protein Solutions, Ind. Eng. Chem. Fund., 14, 140–141, https://doi.org/10.1021/i160054a017, 1975.
Topping, D., Connolly, P., and Reid, J.:
PyBox: An automated box-model generator for atmospheric chemistry and aerosol simulations., J. Open Source Softw., 3, 755, https://doi.org/10.21105/joss.00755, 2018.
Vesna, O., Sax, M., Kalberer, M., Gaschen, A., and Ammann, M.:
Product study of oleic acid ozonolysis as function of humidity, Atmos. Environ., 43, 3662–3669, https://doi.org/10.1016/j.atmosenv.2009.04.047, 2009.
Vicente, A. M. P., Rocha, S., Duarte, M., Moreira, R., Nunes, T., and Alves, C. A.:
Fingerprinting and emission rates of particulate organic compounds from typical restaurants in Portugal, Sci. Total Environ., 778, 146090, https://doi.org/10.1016/j.scitotenv.2021.146090, 2021.
Vignes, A.:
Variation in Diffusion Coefficient with Composition, Ind. Eng. Chem. Fund., 5, 189–199, 1966.
Virtanen, P., Gommers, R., Oliphant, T. E., Haberland, M., Reddy, T., Cournapeau, D., Burovski, E., Peterson, P., Weckesser, W., Bright, J., van der Walt, S. J., Brett, M., Wilson, J., Millman, K. J., Mayorov, N., Nelson, A. R. J., Jones, E., Kern, R., Larson, E., Carey, C. J., Polat, İ., Feng, Y., Moore, E. W., VanderPlas, J., Laxalde, D., Perktold, J., Cimrman, R., Henriksen, I., Quintero, E. A., Harris, C. R., Archibald, A. M., Ribeiro, A. H., Pedregosa, F., and van Mulbregt, P.: SciPy 1.0: fundamental algorithms for scientific computing in Python, Nat. Methods, 17, 261–272, https://doi.org/10.1038/s41592-019-0686-2, 2020.
Wang, Q., He, X., Zhou, M., Huang, D. D., Qiao, L., Zhu, S., Ma, Y. G., Wang, H. L., Li, L., Huang, C., Huang, X. H. H., Xu, W., Worsnop, D., Goldstein, A. H., Guo, H., Yu, J. Z., Huang, C., and Yu, J. Z.:
Hourly Measurements of Organic Molecular Markers in Urban Shanghai, China: Primary Organic Aerosol Source Identification and Observation of Cooking Aerosol Aging, ACS Earth Sp. Chem., 4, 1670–1685, https://doi.org/10.1021/acsearthspacechem.0c00205, 2020.
Woden, B., Skoda, M., Hagreen, M., and Pfrang, C.:
Night-Time Oxidation of a Monolayer Model for the Air–Water Interface of Marine Aerosols—A Study by Simultaneous Neutron Reflectometry and in Situ Infra-Red Reflection Absorption Spectroscopy (IRRAS), Atmosphere, 9, 471, https://doi.org/10.3390/atmos9120471, 2018.
Woden, B., Skoda, M. W. A., Milsom, A., Gubb, C., Maestro, A., Tellam, J., and Pfrang, C.:
Ozonolysis of fatty acid monolayers at the air–water interface: organic films may persist at the surface of atmospheric aerosols, Atmos. Chem. Phys., 21, 1325–1340, https://doi.org/10.5194/acp-21-1325-2021, 2021.
Zahardis, J. and Petrucci, G. A.:
The oleic acid-ozone heterogeneous reaction system: products, kinetics, secondary chemistry, and atmospheric implications of a model system – a review, Atmos. Chem. Phys., 7, 1237–1274, https://doi.org/10.5194/acp-7-1237-2007, 2007.
Zhou, S., Hwang, B. C. H., Lakey, P. S. J., Zuend, A., Abbatt, J. P. D., and Shiraiwa, M.:
Multiphase reactivity of polycyclic aromatic hydrocarbons is driven by phase separation and diffusion limitations, P. Natl. Acad. Sci. USA, 116, 11658–11663, https://doi.org/10.1073/pnas.1902517116, 2019.
Ziemann, P. J.:
Aerosol products, mechanisms, and kinetics of heterogeneous reactions of ozone with oleic acid in pure and mixed particles, Faraday Discuss., 130, 469–490, https://doi.org/10.1039/b417502f, 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.
Zuend, A., Marcolli, C., Booth, A. M., Lienhard, D. M., Soonsin, V., Krieger, U. K., Topping, D. O., McFiggans, G., Peter, T., and Seinfeld, J. H.:
New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups, Atmos. Chem. Phys., 11, 9155–9206, https://doi.org/10.5194/acp-11-9155-2011, 2011.
Short summary
MultilayerPy is a Python-based framework facilitating the creation, running and optimisation of state-of-the-art kinetic multi-layer models of aerosol and film processes. Models can be fit to data with local and global optimisation algorithms along with a statistical sampling algorithm, which quantifies the uncertainty in optimised model parameters. This “modelling study in a box” enables more reproducible and reliable results, with model code and outputs produced in a human-readable way.
MultilayerPy is a Python-based framework facilitating the creation, running and optimisation of...
