Articles | Volume 19, issue 8
https://doi.org/10.5194/acp-19-5571-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-19-5571-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
29 Apr 2019
Research article |
| 29 Apr 2019
| 29 Apr 2019
Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations
Katerina S. Karadima
Department of Chemical Engineering, University of Patras, Patras,
26504, Greece
Institute of Chemical Engineering Sciences (ICE–HT/FORTH), Patras,
26504, Greece
Vlasis G. Mavrantzas
Department of Chemical Engineering, University of Patras, Patras,
26504, Greece
Institute of Chemical Engineering Sciences (ICE–HT/FORTH), Patras,
26504, Greece
Department of Mechanical and Process Engineering, ETH Zürich,
8092 Zurich, Switzerland
Spyros N. Pandis
CORRESPONDING AUTHOR
Department of Chemical Engineering, University of Patras, Patras,
26504, Greece
Institute of Chemical Engineering Sciences (ICE–HT/FORTH), Patras,
26504, Greece
Department of Chemical Engineering, Carnegie Mellon University,
Pittsburgh, PA 15213, USA
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27 citations as recorded by crossref.
- Coexistence of three liquid phases in individual atmospheric aerosol particles Y. Huang et al. 10.1073/pnas.2102512118
- Insight into the interaction between water and surfactant aerosol particles based on molecular dynamics simulations C. Zhang et al. 10.1016/j.partic.2022.09.005
- Quantitative description of self-, Maxwell–Stefan, and Fick diffusion coefficients in sucrose and citric acid solution based on molecular dynamics simulations H. Bao et al. 10.1063/5.0268503
- Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory M. Lbadaoui-Darvas & S. Takahama 10.1021/acs.jpcb.9b06735
- The effect of functional groups on the glass transition temperature of atmospheric organic compounds: a molecular dynamics study P. Siachouli et al. 10.1039/D4SM00405A
- Phase Transitions in Organic and Organic/Inorganic Aerosol Particles M. Freedman et al. 10.1146/annurev-physchem-083122-115909
- Experimental and in silico evaluations of the possible molecular interaction between airborne particulate matter and SARS-CoV-2 A. Romeo et al. 10.1016/j.scitotenv.2023.165059
- Effect of inorganic-to-organic mass ratio on the heterogeneous OH reaction rates of erythritol: implications for atmospheric chemical stability of 2-methyltetrols R. Xu et al. 10.5194/acp-20-3879-2020
- Aerosol Optical Tweezers Constrain the Morphology Evolution of Liquid-Liquid Phase-Separated Atmospheric Particles K. Gorkowski et al. 10.1016/j.chempr.2019.10.018
- A Molecular Dynamic Study of the Effects of Surface Partitioning on the OH Radical Interactions with Solutes in Multicomponent Aqueous Aerosols T. Masaya & F. Goulay 10.1021/acs.jpca.2c07419
- Seasonal variability of trace elements in fine particulate matter (PM2.5) in a coastal city of northern Poland – profile analysis and source identification P. Siudek 10.1039/D0EM00031K
- A theoretical perspective on the structure and thermodynamics of secondary organic aerosols from toluene: molecular hierarchical synergistic effects X. Duan et al. 10.1039/D1EN00959A
- Emerging investigator series: surfactants, films, and coatings on atmospheric aerosol particles: a review K. Wokosin et al. 10.1039/D2EA00003B
- Revealing the Impacts of Chemical Complexity on Submicrometer Sea Spray Aerosol Morphology A. Dommer et al. 10.1021/acscentsci.3c00184
- Aerosol Particle Diffusivity in the Free Molecule Regime K. Karadima et al. 10.1021/acs.jpca.5c00407
- Geometric Analysis of Free and Accessible Volume in Atmospheric Nanoparticles P. Mermigkis et al. 10.1021/acsomega.3c03293
- Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions. II: Role of the Size and Charge Sign of the Counterions G. Hantal et al. 10.1021/acs.jpcb.1c04216
- Inversion model for extracting chemically resolved depth profiles across liquid interfaces of various configurations from XPS data: PROPHESY M. Ozon et al. 10.1107/S1600577523006124
- Organics in the stratosphere: new insights from weather balloon flights conducted in France R. Benoit et al. 10.1038/s41612-025-01106-9
- Predicting and parameterizing the glass transition temperature of atmospheric organic aerosol components via molecular dynamics simulations P. Siachouli et al. 10.1039/D4SM01533A
- Hygroscopic behavior of aerosols generated from solutions of 3-methyl-1,2,3-butanetricarboxylic acid, its sodium salts, and its mixtures with NaCl L. Wu et al. 10.5194/acp-20-14103-2020
- Size-Dependent Liquid–Liquid Phase Separation in Atmospherically Relevant Complex Systems T. Kucinski et al. 10.1021/acs.jpclett.9b02532
- Molecular simulations of interfacial systems: challenges, applications and future perspectives M. Lbadaoui-Darvas et al. 10.1080/08927022.2021.1980215
- Effect of size and concentration corrections for surface tension on the hygroscopicity prediction of nano-aerosols C. Zhang et al. 10.1016/j.powtec.2023.119278
- Evaluating SOA formation from different sources of semi- and intermediate-volatility organic compounds from the Athabasca oil sands J. Sommers et al. 10.1039/D1EA00053E
- Molecular dynamics simulations demonstrate that non-ideal mixing dominates subsaturation organic aerosol hygroscopicity D. Roston 10.1039/D1CP00245G
- Microphysics of liquid water in sub-10 nm ultrafine aerosol particles X. Li & I. Bourg 10.5194/acp-23-2525-2023
27 citations as recorded by crossref.
- Coexistence of three liquid phases in individual atmospheric aerosol particles Y. Huang et al. 10.1073/pnas.2102512118
- Insight into the interaction between water and surfactant aerosol particles based on molecular dynamics simulations C. Zhang et al. 10.1016/j.partic.2022.09.005
- Quantitative description of self-, Maxwell–Stefan, and Fick diffusion coefficients in sucrose and citric acid solution based on molecular dynamics simulations H. Bao et al. 10.1063/5.0268503
- Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory M. Lbadaoui-Darvas & S. Takahama 10.1021/acs.jpcb.9b06735
- The effect of functional groups on the glass transition temperature of atmospheric organic compounds: a molecular dynamics study P. Siachouli et al. 10.1039/D4SM00405A
- Phase Transitions in Organic and Organic/Inorganic Aerosol Particles M. Freedman et al. 10.1146/annurev-physchem-083122-115909
- Experimental and in silico evaluations of the possible molecular interaction between airborne particulate matter and SARS-CoV-2 A. Romeo et al. 10.1016/j.scitotenv.2023.165059
- Effect of inorganic-to-organic mass ratio on the heterogeneous OH reaction rates of erythritol: implications for atmospheric chemical stability of 2-methyltetrols R. Xu et al. 10.5194/acp-20-3879-2020
- Aerosol Optical Tweezers Constrain the Morphology Evolution of Liquid-Liquid Phase-Separated Atmospheric Particles K. Gorkowski et al. 10.1016/j.chempr.2019.10.018
- A Molecular Dynamic Study of the Effects of Surface Partitioning on the OH Radical Interactions with Solutes in Multicomponent Aqueous Aerosols T. Masaya & F. Goulay 10.1021/acs.jpca.2c07419
- Seasonal variability of trace elements in fine particulate matter (PM2.5) in a coastal city of northern Poland – profile analysis and source identification P. Siudek 10.1039/D0EM00031K
- A theoretical perspective on the structure and thermodynamics of secondary organic aerosols from toluene: molecular hierarchical synergistic effects X. Duan et al. 10.1039/D1EN00959A
- Emerging investigator series: surfactants, films, and coatings on atmospheric aerosol particles: a review K. Wokosin et al. 10.1039/D2EA00003B
- Revealing the Impacts of Chemical Complexity on Submicrometer Sea Spray Aerosol Morphology A. Dommer et al. 10.1021/acscentsci.3c00184
- Aerosol Particle Diffusivity in the Free Molecule Regime K. Karadima et al. 10.1021/acs.jpca.5c00407
- Geometric Analysis of Free and Accessible Volume in Atmospheric Nanoparticles P. Mermigkis et al. 10.1021/acsomega.3c03293
- Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions. II: Role of the Size and Charge Sign of the Counterions G. Hantal et al. 10.1021/acs.jpcb.1c04216
- Inversion model for extracting chemically resolved depth profiles across liquid interfaces of various configurations from XPS data: PROPHESY M. Ozon et al. 10.1107/S1600577523006124
- Organics in the stratosphere: new insights from weather balloon flights conducted in France R. Benoit et al. 10.1038/s41612-025-01106-9
- Predicting and parameterizing the glass transition temperature of atmospheric organic aerosol components via molecular dynamics simulations P. Siachouli et al. 10.1039/D4SM01533A
- Hygroscopic behavior of aerosols generated from solutions of 3-methyl-1,2,3-butanetricarboxylic acid, its sodium salts, and its mixtures with NaCl L. Wu et al. 10.5194/acp-20-14103-2020
- Size-Dependent Liquid–Liquid Phase Separation in Atmospherically Relevant Complex Systems T. Kucinski et al. 10.1021/acs.jpclett.9b02532
- Molecular simulations of interfacial systems: challenges, applications and future perspectives M. Lbadaoui-Darvas et al. 10.1080/08927022.2021.1980215
- Effect of size and concentration corrections for surface tension on the hygroscopicity prediction of nano-aerosols C. Zhang et al. 10.1016/j.powtec.2023.119278
- Evaluating SOA formation from different sources of semi- and intermediate-volatility organic compounds from the Athabasca oil sands J. Sommers et al. 10.1039/D1EA00053E
- Molecular dynamics simulations demonstrate that non-ideal mixing dominates subsaturation organic aerosol hygroscopicity D. Roston 10.1039/D1CP00245G
- Microphysics of liquid water in sub-10 nm ultrafine aerosol particles X. Li & I. Bourg 10.5194/acp-23-2525-2023
Latest update: 13 Jul 2025
Short summary
We explore the morphologies of multicomponent nanoparticles through atomistic molecular dynamics simulations under atmospherically relevant conditions. Phase separation is predicted for almost all simulated nanoparticles either between organics and inorganics or between hydrophobic and hydrophilic constituents. Three main particle types were identified: organic islands at the surface, inorganic core-organic shell morphologies and complex structures with hydrophobic and hydrophilic domains.
We explore the morphologies of multicomponent nanoparticles through atomistic molecular dynamics...
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