Year: 2025
Type: article
Abstract: Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model magnetite interfaces with tens of thousands of atoms, scales typically inaccessible by electronic structure calculations. Charge neutrality is ensured by the oxidation of Fe ions. The MC approach allows magnetite to adapt to its environment at interfaces without requiring interface-specific rescaling of force-field parameters. This enables a simple, versatile method. By comparing adsorption sites, layer distances, and bond lengths with results from electronic structure calculations and experiments, we validated the accuracy of our method. We found that the oxidation state distribution and, consequently, binding site preference depend on coverage and surface thickness, with a critical thickness signaling the transition from layered to bulk-like oxidation states. The method ensures seamless compatibility with popular biomolecular force fields providing transferability and simplifying the study of magnetite interfaces in general.
Institutions: Hamburg University of Technology, Helmholtz-Zentrum Hereon
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W4411589757