ArticleJournal of chemical theory and computation2025
Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Atomic-Scale Molecular Dynamics Modeling of Iron Oxides: Surface Properties and Methodologies.Molecules (Basel, Switzerland) · 2026Review
- Reactive Machine Learning Interatomic Potentials for Chemistry and Materials Science.Chemical reviews · 2026Review
- Fenton-like Reactivity on FeSmall (Weinheim an der Bergstrasse, Germany) · 2026Article
- Machine Learning Force Fields in Electrochemistry: From Fundamentals to Applications.ACS nano · 2025Review
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Authors and funding
6 authors.
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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 developed 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 single molecules 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.
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