Preprints
https://doi.org/10.5194/acp-2021-1054
https://doi.org/10.5194/acp-2021-1054
 
15 Feb 2022
15 Feb 2022
Status: this preprint is currently under review for the journal ACP.

Atomistic and coarse grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries

Golnaz Roudsari, Olli H. Pakarinen, Bernhard Reischl, and Hanna Vehkamäki Golnaz Roudsari et al.
  • Institute for Atmospheric and Earth System Research/Physics, University of Helsinki, PO Box 64, FI-00014, Finland

Abstract. Ice clouds can form at low and moderate supercooling through heterogeneous ice nucleation on atmospheric particles. Typically, the nucleation requires active sites with special chemical and physical properties, including surface topology and roughness. This paper investigates microscopic mechanisms of how combinations of confinement by the surface topology and lattice match induced by the surface properties can lead to enhanced ice nucleation. We perform molecular dynamics simulations using both atomistic and coarse-grained water models, at very low supercooling, to extensively study heterogeneous ice nucleation in slit-like and concave wedge structures of silver-terminated silver iodide (0001) surfaces. We find that ice nucleation is greatly enhanced by slit-like structures when the gap width is a near-integer multiple of the thickness of an ice bilayer. For wedge systems we also do not find a simple linear dependence between ice nucleation activity and the opening angle. Instead we observe strong enhancement in concave wedge systems with angles that match the orientations of ice lattice planes, highlighting the importance of structural matching for ice nucleation in confined geometries. While in the slit systems ice cannot grow out of the slit, some wedge systems show that ice readily grows out of the wedge. In addition, some wedge systems stabilize ice structures when heating the system above the thermodynamics melting point. In the context of atmospheric ice nucleating particles, our results strongly support the experimental evidence for the importance of surface features such as cracks or pits functioning as active sites for ice nucleation at low supercooling.

Golnaz Roudsari et al.

Status: final response (author comments only)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on acp-2021-1054', Anonymous Referee #1, 01 Mar 2022
  • RC2: 'Comment on acp-2021-1054', Anonymous Referee #2, 24 Apr 2022

Golnaz Roudsari et al.

Golnaz Roudsari et al.

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Short summary
We use atomistic simulations to study heterogeneous ice nucleation on silver iodide surfaces in slit and wedge geometries at low supercooling which serve as a model of irregularities on real atmospheric aerosol particle surfaces. The revealed microscopic ice nucleation mechanisms in confined geometries strongly support the experimental evidence for the importance of surface features such as cracks or pits functioning as active sites for ice nucleation in the atmosphere.
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