ArticleNanoscale2021
Multiscale simulations of the hydration shells surrounding spherical Fe
Article in Nanoscale, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 citing papers in PubMed.
- Synthesis, Characterization and In Vitro Bioactivity of Magnetite Nanoparticles Obtained by Co-Precipitation.Journal of functional biomaterials · 2026Article
- Compositional Complexity in High-Entropy Oxides Optimizes Colloidal Stability and Pool Boiling Heat Transfer.Precision chemistry · 2026Article
- Evaluating the role of monovalent and divalent salts on interfacial tension reduction using nitrogen doped carbon dots for enhanced oil recovery.Scientific reports · 2025Article
- Atomistic Modeling of Functionalized Magnetite Surfaces with Oxidation States.The journal of physical chemistry letters · 2025Article
- Optimizing Polyethylene Glycol Coating for Stealth Nanodiamonds.ACS applied materials & interfaces · 2025Article
- Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Iron oxide magnetic nanoparticles (NPs) are excellent systems in catalysis and in nanomedicine, where they are mostly immersed in aqueous media. Even though the NP solvation by water is expected to play an active role, the detailed structural insight at the nanostructure oxide/water interface is still missing. Here, based on our previous efforts to obtain accurate models of dehydrated Fe3O4 NPs and of their magnetic properties and through multiscale molecular dynamics simulations combining the density functional tight binding method and force field, we unravel the atomistic details of the short range (chemical) and long range (physical) interfacial effects when magnetite nanoparticles are immersed in water. The influence of the first hydration shell on the structural, electronic and magnetic properties of Fe3O4 NPs is revealed by high-level hybrid density functional calculations. Hydrated Fe3O4 NPs possess larger magnetic moment than dehydrated ones. This work bridges the large gap between experimental studies on solvated Fe3O4 NPs and theoretical investigations on flat Fe3O4 surfaces covered with water and paves the way for further study of Fe3O4 NPs in biological environments.
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Registered trials
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