<div class="csl-bib-body">
<div class="csl-entry">Conti, A., Hütner, J. I., Kugler, D., Sabath, F., Kühnle, A., Schmid, M., Diebold, U., Balajka, J., & Mittendorfer, F. (2025, June 2). <i>Computational modeling of ice on silver iodide</i> [Poster Presentation]. 16th European Conference on Surface Crystallography and Dynamics (ECSCD-16) and 14th International Conference on the Structure of Surfaces (ICSOS-14), Wien, Austria. http://hdl.handle.net/20.500.12708/216152</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/216152
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dc.description.abstract
Silver iodide (AgI) is a well‐established ice-nucleating agent widely employed in cloud seeding, yet the precise mechanism governing its efficiency remains elusive. Noncontact atomic force microscopy (nc-AFM) revealed that the Ag-terminated (0001) surface forms a (2 × 2) reconstruction with ordered Ag vacancies, preserving a hexagonal arrangement suitable for epitaxial growth of ice. In contrast, the I-terminated (0001) surface exhibits a complex rectangular reconstruction that hinders epitaxial ice formation. These experimental results indicate that the Ag-terminated basal plane is primarily respon- sible for effective ice nucleation on silver iodide [1]. Computational modeling of AgI has significant limitations because of the highly polarizable silver and iodine ions and the crucial role of van der Waals interactions, which are often poorly described by standard theoretical methods [2]. Our density functional theory (DFT) calculations showed strong sensitivity to the choice of the exchange- correlation functional, often failing to reproduce the experimental AgI lattice parameters accurately. Conversely, advanced (and computationally expensive) ab-initio calculations using the random phase approximation (RPA) provided excellent agreement with the experimental bulk properties and al- lowed us to obtain reliable structure models. AFM simulations using the Probe-Particle Model [3] reproduced the experimental observations. Based on this benchmark, we discovered that the PBE-D3 functional [4] can be a valid alternative for computationally efficient simulations of the AgI/water interface. Our findings highlight the decisive role of employing advanced computational methods for the structure determination of systems containing highly polarizable atoms.
en
dc.language.iso
en
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dc.subject
surface physics
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dc.subject
ice nucleation
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dc.subject
computational modeling
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dc.subject
theory
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dc.subject
calculations
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dc.subject
silver iodide (AgI)
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dc.subject
surface reconstruction
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dc.subject
water (H2O)
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dc.subject
atomic force microscopy (AFM)
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dc.subject
density functional theory (DFT)
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dc.subject
random phase approximation (RPA)
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dc.subject
AFM simulations
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dc.subject
Probe-Particle Model
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dc.title
Computational modeling of ice on silver iodide
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dc.type
Presentation
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dc.type
Vortrag
de
dc.contributor.affiliation
Max Planck Institute for Polymer Research, Germany
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dc.contributor.affiliation
Bielefeld University, Germany
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dc.type.category
Poster Presentation
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tuw.researchTopic.id
M1
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tuw.researchTopic.name
Surfaces and Interfaces
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tuw.researchTopic.value
100
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tuw.publication.orgunit
E134-05 - Forschungsbereich Surface Physics
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tuw.author.orcid
0000-0002-2400-8483
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tuw.author.orcid
0000-0002-1562-7303
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tuw.author.orcid
0000-0003-3373-9357
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tuw.author.orcid
0000-0003-0319-5256
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tuw.author.orcid
0000-0001-7101-1055
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tuw.event.name
16th European Conference on Surface Crystallography and Dynamics (ECSCD-16) and 14th International Conference on the Structure of Surfaces (ICSOS-14)
