{"title":"An Eulerian CFD study for aerosol formation in a turbulent jet using the sectional method and a size-dependent particle surface tension","authors":"D. Mitrakos , M. Pilou , S. King , A. Dehbi","doi":"10.1016/j.jaerosci.2024.106520","DOIUrl":"10.1016/j.jaerosci.2024.106520","url":null,"abstract":"<div><div>An Eulerian aerosol dynamics and transport model embedded in a general-purpose Computational Fluid Dynamics (CFD) code is presented. The model employs the sectional method for the representation of the particle size distribution and a recently developed method for the numerical solution of growth that efficiently tackles numerical diffusion. The model is used for the simulation of the experiments of (K. Lesniewski & Friedlander, 1998) on homogeneous nucleation of dibutylphthalate (DBP) in a free turbulent jet. Different URANS models, including the recent STRUCT-<span><math><mrow><mi>ε</mi></mrow></math></span> model, as well as LES are used. In previous simulation studies, the spatial distribution of particle formation along the jet was reproduced by arbitrarily altering the bulk surface tension formula, an aspect that was also verified by the present simulations. In this study, however, the selection of turbulence model, notably the RNG <span><math><mrow><mi>k</mi></mrow></math></span><em>-</em><span><math><mrow><mi>ε</mi></mrow></math></span> model, was found to have a similar effect, implying that the flow, heat and vapor transport modelling may have a similar effect on the qualitative prediction of the spatial structure of nucleation. Attempting to overcome the limitations of the capillarity assumption in the Classical Nucleation Theory (CNT), a new modification of the nucleation rate formula is derived, considering a surface tension dependent on the particle size by using the Tolman length concept. This modification, with a Tolman length equal to 0.25 nm or 0.325 nm, depending on the formula for the bulk liquid surface tension for DBP, allowed the model to accurately predict the slope of the dependence of the formed particle concentration on the vapor inlet supply, which was not correctly reproduced in the previous studies. The successful use of a widespread CFD code expands significantly the pool of available computational tools for studying nucleation. Nevertheless, the conclusion of previous works that the specific experiments are difficult to simulate is also reiterated, implying that further research is needed not only to understand the limitations of the nucleation theory and their quantitative impact, but also to qualitatively predict the characteristics of the spatial structure of nucleation and condensation in turbulent aerosol flows.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"184 ","pages":"Article 106520"},"PeriodicalIF":3.9,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Laboratory mass spectrometry of intact atmospherically-relevant particles","authors":"Annapoorani Hariharan, Christopher J. Johnson","doi":"10.1016/j.jaerosci.2024.106502","DOIUrl":"10.1016/j.jaerosci.2024.106502","url":null,"abstract":"<div><div>The physical and chemical properties of atmospheric aerosols profoundly impact the climate and human health. With diameters from sub-nanometer to tens of microns, a multitude of different experimental techniques suited to specific size ranges must be employed to characterize them. While mass spectrometry can be performed <em>on</em> particles of any size by destroying them and characterizing their molecular and atomic compositions, the masses <em>of</em> atmospheric nanoparticles with sizes below 10 nm can be measured with enough precision to observe discrete changes of their chemical composition while they remain intact. This enables direct study of their structure and reactivity in well-controlled laboratory experiments, complementing ambient field measurements. Here, we review the application of mass spectrometry and unique experiments based on mass spectrometers to measure the composition, stability, structure, and formation mechanisms of aerosol particles. We discuss the instrumentation employed in these experiments, including ion mobility separation, ion trap reactivity, and laser spectroscopy, that are often combined with mass spectrometry, and highlight illustrative examples of these techniques to prototypical atmospheric nanoparticles. We also highlight emerging mass spectrometry techniques that could extend these studies to larger nanoparticles and enable new insights into current unsolved problems involving atmospheric nanoparticles.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"184 ","pages":"Article 106502"},"PeriodicalIF":3.9,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Shrinkage ratios and effective densities of residues formed from drying of simulated expiratory droplets","authors":"Sesan Nayak, Y.S. Mayya, Mahesh S. Tirumkudulu","doi":"10.1016/j.jaerosci.2024.106499","DOIUrl":"10.1016/j.jaerosci.2024.106499","url":null,"abstract":"<div><div>The COVID-19 pandemic that afflicted the world recently has renewed the focus on transmission of respiratory diseases via aerosol route. An important question in this regard pertains to the size range of the droplets carrying virus that is most relevant to the transfer of pathogens released from an infected person in the course of respiratory activities, such as coughing, sneezing, speaking and breathing. The emitted droplets undergo rapid drying to form residues of nonvolatile solutes contained in the respiratory fluids. The residues may remain airborne or may settle on ground. The shrinkage ratio of the droplets have been investigated extensively to arrive at the airborne particle size range assuming typical solute concentrations in the saliva. In order to obtain a clearer understanding of the shrinkage process, it is important to examine the problem across a range of solute concentrations and test the measured shrinkage ratios against those predicted by mathematical models. From the perspective of residence times of a drying droplet in an enclosed space as well as for lung deposition, the aerodynamic diameters of the particles, rather than their physical diameters are a matter of significance, and the aerodynamic diameter is a sensitive function of the effective densities. The present work investigates both shrinkage ratios and effective densities of residue particles formed from saline solutions across a range of solute concentrations and compares the results with mathematical model of droplet drying and residue formation. The model is primarily tested for NaCl, which is most relevant to respiratory droplets, and as a part of its wider applicability, both experiments and models are compared for glucose as well. The experiments consist of subjecting the droplets placed on super-hydrophobic surfaces to evaporative drying under controlled ambient conditions at various solute concentrations. The mathematical model is based on solving the heat and mass transfer equations for drying of droplets, solute diffusion for build-up of concentration profiles and a critical supersaturation-based-nucleation model for crust formation leading to residues. The measured shrinkage ratios varied from 0.16 to 0.56 for NaCl across concentration of 2–80 kg/m<sup>3</sup> and were in the range of 0.13–0.43 for glucose across the same range of concentrations. The model predictions agreed remarkably well with the experimental results leading closely to a concise formula: shrinkage ratio, <span><math><mrow><mi>S</mi><mi>R</mi><mo>=</mo><msup><mrow><mo>(</mo><mrow><mi>C</mi><mo>/</mo><msub><mi>ρ</mi><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub></mrow><mo>)</mo></mrow><mrow><mn>1</mn><mo>/</mo><mn>3</mn></mrow></msup></mrow></math></span>, where, the effective density of the residue particle <span><math><mrow><msub><mi>ρ</mi><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub><mo>=</mo><mn>459</mn><mfrac><mtext>kg</mtext><msup><mi>m</mi><mn>3</mn></msup></mfrac","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"184 ","pages":"Article 106499"},"PeriodicalIF":3.9,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Katrianne Lehtipalo , Tuomo Nieminen , Siegfried Schobesberger , Mikael Ehn , Markku Kulmala , Veli-Matti Kerminen
{"title":"How the understanding of atmospheric new particle formation has evolved along with the development of measurement and analysis methods","authors":"Katrianne Lehtipalo , Tuomo Nieminen , Siegfried Schobesberger , Mikael Ehn , Markku Kulmala , Veli-Matti Kerminen","doi":"10.1016/j.jaerosci.2024.106494","DOIUrl":"10.1016/j.jaerosci.2024.106494","url":null,"abstract":"<div><div>The chain of chemical and physical processes leading to formation of new aerosol particles from gaseous precursors vapors is often called <em>new particle formation</em> (NPF). Although first observations of atmospheric NPF date back to more than a century ago, many aspects of the phenomenon and its importance on global climate remained unknown for a long time. Along with the development of more robust measurement techniques enabling continuous field measurements of particle size distributions down to the size of recently formed particles and their precursors vapors, NPF research has taken leaps forward in the past decades. In this article we review how the new measurement methods has enabled us to observe, analyze and classify atmospheric new particle formation events and how this has changed our understanding of the process and its significance in the atmosphere.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"184 ","pages":"Article 106494"},"PeriodicalIF":3.9,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143154931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Silvia Ceccacci , Hadrien Calmet , Abel Gargallo-Peiró , Clément Rigaut , Benoit Haut , Guillaume Houzeaux , Beatriz Eguzkitza
{"title":"A bouncing computational model of particle–mucus interaction for predictive deposition maps in the airways","authors":"Silvia Ceccacci , Hadrien Calmet , Abel Gargallo-Peiró , Clément Rigaut , Benoit Haut , Guillaume Houzeaux , Beatriz Eguzkitza","doi":"10.1016/j.jaerosci.2025.106536","DOIUrl":"10.1016/j.jaerosci.2025.106536","url":null,"abstract":"<div><div>In computational medicine, particle transport dynamics and deposition maps in the airways are of utmost importance in respiratory health. On the one hand, advantages include a better grasp of accurately delivering pharmaceutical drugs, enhancing treatment effectiveness, and advancing personalised medicine. On the other hand, aerosol deposition maps can improve our understanding of how viruses and bacteria infect the respiratory tract and the lung damage caused by pollutants. This work presents a novel statistical computational model to predict the deposition of solid particles in the upper airways. Unlike the classical “deposit-on-touch” condition, where a particle deposits upon touching the nasal wall, the proposed model determines deposition through particle–wall interaction, considering the surface roughness of the mucus layer coating the nasal cavity walls. Upon collision, if the particle velocity is below a critical threshold, it deposits. The model, based on experimental results from the same CT-based 3D nasal geometry, significantly improves deposition accuracy and provides a physical explanation for the deposition mechanism, offering a robust tool for predictive deposition maps in the human respiratory system.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106536"},"PeriodicalIF":3.9,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Li Lv , Xiangcheng Wu , Longfei Chen , Junchao Xu , Guangze Li , Lijuan Qian
{"title":"Corrigendum to “Microscopic visualization of heterogeneous condensation of water vapor on hydrophilic and hydrophobic particles” [Journal of Aerosol Science 177C (2024) 106332]","authors":"Li Lv , Xiangcheng Wu , Longfei Chen , Junchao Xu , Guangze Li , Lijuan Qian","doi":"10.1016/j.jaerosci.2025.106542","DOIUrl":"10.1016/j.jaerosci.2025.106542","url":null,"abstract":"","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106542"},"PeriodicalIF":3.9,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143092119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hossein Rahbar, E. Grajales-González, M. Reza Kholghy
{"title":"Process design for gas-phase synthesis of iron nanoparticles from iron pentacarbonyl","authors":"Hossein Rahbar, E. Grajales-González, M. Reza Kholghy","doi":"10.1016/j.jaerosci.2025.106543","DOIUrl":"10.1016/j.jaerosci.2025.106543","url":null,"abstract":"<div><div>Gas-phase synthesis of iron nanoparticles (Fe NPs) by thermal decomposition of iron pentacarbonyl, <span><math><mrow><msub><mrow><mtext>Fe</mtext><mrow><mo>(</mo><mtext>CO</mtext><mo>)</mo></mrow></mrow><mn>5</mn></msub></mrow></math></span>, is simulated using a simple particle dynamics model coupled with gas-phase chemistry. The performance of a detailed chemical kinetics model for the decomposition of <span><math><mrow><msub><mrow><mtext>Fe</mtext><mrow><mo>(</mo><mtext>CO</mtext><mo>)</mo></mrow></mrow><mn>5</mn></msub></mrow></math></span> is compared with that of a global decomposition rate. The particle dynamics model interfaces with gas-phase chemistry through particle inception and surface growth. Using the size-dependent melting temperature of primary particles (PP), the available characteristic sintering time, <span><math><mrow><msub><mi>τ</mi><mi>s</mi></msub></mrow></math></span>, for Fe NPs is modified and its performance in predicting PP diameter, <span><math><mrow><msub><mi>d</mi><mi>p</mi></msub></mrow></math></span>, is benchmarked with literature data. The modified <span><math><mrow><msub><mi>τ</mi><mi>s</mi></msub></mrow></math></span> significantly enhances the prediction of <span><math><mrow><msub><mi>d</mi><mi>p</mi></msub></mrow></math></span> and agglomerate morphology, highlighting the importance of sintering during high temperature synthesis of Fe NPs. Diagrams for the degree of hard-agglomeration are developed in terms of the reactor initial precursor concentration, maximum temperature, cooling rate, and particle residence time. The results of the PP size of Fe agglomerates are compared with TEM measurements available in the literature for the synthesis of Fe NPs. The model predictions are in good agreement with the measured <span><math><mrow><msub><mi>d</mi><mi>p</mi></msub></mrow></math></span> and concentration of Fe NPs produced by thermal decomposition of <span><math><mrow><msub><mrow><mtext>Fe</mtext><mrow><mo>(</mo><mtext>CO</mtext><mo>)</mo></mrow></mrow><mn>5</mn></msub></mrow></math></span>.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106543"},"PeriodicalIF":3.9,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nina Zábojníková , Viliam Vretenár , Ján Híveš , Tomáš Němec
{"title":"Carrier gas-driven compositional variations of platinum-tungsten nanoparticles generated by spark ablation","authors":"Nina Zábojníková , Viliam Vretenár , Ján Híveš , Tomáš Němec","doi":"10.1016/j.jaerosci.2025.106538","DOIUrl":"10.1016/j.jaerosci.2025.106538","url":null,"abstract":"<div><div>Bimetallic nanoparticles are of interest in various catalytic applications as cost-effective replacements for precious metal catalysts. Ongoing research is aimed at developing new techniques to produce nanoparticles with precise control of their composition, size, and structure. In this study, we investigated the tuning of the composition of platinum–tungsten bimetallic nanoparticles by spark ablation. Using pure electrodes, the spark ablation method offers the possibility of forming mixed nanoparticles and adjusting their size and composition by modifying the carrier gas mixture. Morphological, structural, and compositional characterizations by High-Angle Annular Dark-Field (HAADF) and Bright Field (BF) imaging in Scanning Transmission Electron Microscopy (STEM) and Energy Dispersive X-ray (EDX) microanalysis were used to evaluate the nanoparticle size distribution and the ratio of Pt to W, whereas interlayer d-spacings were quantified using the Selected Area Electron Diffraction (SAED) technique. Similar to previous studies that have demonstrated homogeneous internal nanoparticle mixing with different electrodes, we observed that the nanoparticles generated from the monometallic electrodes were mixed mostly homogeneously. Additionally, we demonstrate that the use of platinum as the initial anode and tungsten as the initial cathode in a nitrogen atmosphere can promote the formation of core-shell nanostructures. A theoretical model of electrode ablation was developed using the current and voltage discharge profiles to estimate the composition of the synthesized nanoparticles. The modeling revealed a longer period between platinum electrode evaporation and tungsten electrode evaporation during spark discharges as a potential reason for core-shell formation.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106538"},"PeriodicalIF":3.9,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effect of concentration and sizes of solid particles in slurry droplets on their collision behavior in gas","authors":"A.G. Islamova, P.P. Tkachenko, P.A. Strizhak","doi":"10.1016/j.jaerosci.2025.106537","DOIUrl":"10.1016/j.jaerosci.2025.106537","url":null,"abstract":"<div><div>Experimental research findings are reported on the effect of concentrations and sizes of particles, as well as the sizes of initial droplets containing these particles, on the characteristics of their collisions in gas. Droplets of liquid containing bituminous coal particles with a size of 60–120 μm and MS-VP-A9 glass microspheres with a size of 20–120 μm were utilized. The particle concentration ranged from 0.01% to 1%. The patterns of collisions of low-concentration slurry droplets have been recorded. Four collision regimes of droplets have been distinguished: bounce, coalescence, separation and disruption. The characteristics of secondary liquid fragments (child droplets) have been determined. Conditions of coalescence, bounce, separation and disruption of slurry droplets, as well as their secondary atomization for subsequent intensification of physicochemical processes have been defined. Guidelines have been provided for using the research findings in industrial applications with variable Weber numbers and impact angles.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106537"},"PeriodicalIF":3.9,"publicationDate":"2025-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Investigation and simulation of droplet breakup and iron oxide nanoparticle formation in spray-flame synthesis","authors":"Ivan Skenderović, Frank Einar Kruis","doi":"10.1016/j.jaerosci.2025.106535","DOIUrl":"10.1016/j.jaerosci.2025.106535","url":null,"abstract":"<div><div>Particle formation from an iron-based precursor dissolved in ethanol and 2-ethylhexanoic acid was studied via population balance simulations of the SpraySyn burner. Monte-Carlo population balance modeling was used to estimate droplet evaporation and breakup, while particle nucleation and growth were calculated using a pivot method. To investigate common particle formation pathways a precursor chemistry model was formulated and discussed for the cases of instantaneous and absent thermal decomposition in the liquid phase. Following this, the droplet breakup time was calculated to determine when precursor and particle transfer into the gas phase occurs. The simulation results show good agreement with experimental data from literature for different precursor concentrations. However, in the cases where thermal decomposition is absent in the liquid phase, the model underestimates particle size and polydispersity. The primary conclusion is that nanoparticles smaller than 10 nm most likely formed in the liquid phase. Moreover, particle formation in the liquid phase increases polydispersity through the formation of an accumulation mode near the droplet surface.</div></div>","PeriodicalId":14880,"journal":{"name":"Journal of Aerosol Science","volume":"185 ","pages":"Article 106535"},"PeriodicalIF":3.9,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}