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Journal of Chemical Theory and Computation
Article . 2025 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2024
License: CC BY
Data sources: Datacite
Journal of Chemical Theory and Computation
Article . 2025
License: CC BY
Data sources: u:cris
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Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

Authors: Romano, Salvatore; Montero de Hijes, Pablo; Meier, Matthias; Kresse, Georg; Franchini, Cesare; Dellago, Christoph;

Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

Abstract

The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In this study, we develop an efficient Behler-Parrinello neural network potential (NNP) for the magnetite/water system, paying particular attention to the accurate generation of reference data with density functional theory. Using this NNP, we performed extensive molecular dynamics simulations of the magnetite (001) surface across a wide range of water coverages, from the single molecule to bulk water. Our simulations revealed several new ground states of low coverage water on the Subsurface Cation Vacancy (SCV) model and yielded a density profile of water at the surface that exhibits marked layering. By calculating mean square displacements, we obtained quantitative information on the diffusion of water molecules on the SCV for different coverages, revealing significant anisotropy. Additionally, our simulations provided qualitative insights into the dissociation mechanisms of water molecules at the surface.

Countries
Austria, Italy
Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, 103015 Kondensierte Materie, 103006 Chemical physics, Iron, magnetite, water, DFT, machine learning, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Molecules, Computational Physics (physics.comp-ph), Oxygen, 103015 Condensed matter, Physics - Chemical Physics, 103043 Computational physics, 103006 Chemische Physik, 103029 Statistical physics, 103029 Statistische Physik, Physics - Computational Physics, Dissociation, 103043 Computational Physics, Hydrogen

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
6
Top 10%
Average
Top 10%
Green
hybrid