Molecular dynamics potentials in magnetite (Fe3O4) modeling

This paper involves modeling iron oxidation to form magnetite using molecular dynamics. Magnetite has two different oxidation states of iron ions: one type carries the maximum charge of +2e and the other type carries the maximum charge of +3e. The problem is how to decide which type each iron ion belongs to. This is not a trivial problem because, in molecular dynamic simulations, each iron ion normally carries a fractional charge, say +0.25e, not fully +2e or +3e. This paper introduces a novel implementation in modeling magnetite formation with satisfactory results when compared to actual experiment results.