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Atmospheric Chemistry and Physics An interactive open-access journal of the European Geosciences Union
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Discussion papers
https://doi.org/10.5194/acp-2018-1098
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2018-1098
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Research article 01 Nov 2018

Research article | 01 Nov 2018

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This discussion paper is a preprint. It is a manuscript under review for the journal Atmospheric Chemistry and Physics (ACP).

Insights into the morphology of multicomponent organic/inorganic aerosols from molecular dynamics simulations

Katerina S. Karadima1,2, Vlasis G. Mavrantzas1,2,3, and Spyros N. Pandis1,2,4 Katerina S. Karadima et al.
  • 1Department of Chemical Engineering, University of Patras, Patras, GR 26504, Greece
  • 2Institute of Chemical Engineering Sciences (ICE–HT/FORTH), Patras, GR 26504, Greece
  • 3Department of Mechanical and Process Engineering, ETH Zürich, CH 8092 Zürich, Switzerland
  • 4Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA

Abstract. We explore the morphologies of multicomponent nanoparticles through atomistic molecular dynamics simulations under atmospherically relevant conditions. The particles investigated consist of both organic (cis-pinonic acid/CPA, 3-methyl-1,2,3-butanetricarboxylic acid/MBTCA, n-C20H42, n-C24H50, n-C30H62 or mixtures thereof) and inorganic (sulfate, ammonium and water) compounds. The effect of relative humidity, organic mass content and type of organic compound present in the nanoparticle is investigated. Phase separation is predicted for almost all simulated nanoparticles either between organics and inorganics or between hydrophobic and hydrophilic constituents. For oxygenated organics, our simulations predict an enrichment of the nanoparticle surface in organics, often in the form of islands depending on the level of humidity and organic mass fraction, giving rise to core–shell structures. In several cases the organics separate from the inorganics, especially from the ions. For particles containing water–insoluble linear alkanes, separate hydrophobic and hydrophilic domains are predicted to develop. The surface partitioning of organics is enhanced as the humidity increases. The presence of organics in the interior of the nanoparticle increases as their overall mass fraction in the nanoparticle increases, but this depends also on the humidity conditions. Apart from the organics–inorganics and hydrophobics–hydrophilics separation, our simulations predict a third type of separation (layering) between CPA and MBTCA molecules under certain conditions.

Katerina S. Karadima et al.
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Katerina S. Karadima et al.
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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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