{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T18:22:59Z","timestamp":1785435779575,"version":"3.56.0"},"reference-count":108,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T00:00:00Z","timestamp":1778544000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Bulgarian Science Fund","award":["K\u03a0-06-H78\/2"],"award-info":[{"award-number":["K\u03a0-06-H78\/2"]}]},{"award":["K\u03a0-06-H78\/2"],"award-info":[{"award-number":["K\u03a0-06-H78\/2"]}],"id":[{"id":"https:\/\/ror.org\/05eg49r29","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["BG16RFPR002-1.014-0006"],"award-info":[{"award-number":["BG16RFPR002-1.014-0006"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Iron oxides, including hematite (\u03b1-Fe2O3), magnetite (Fe3O4), and maghemite (\u03b3-Fe2O3), play central roles in catalysis, corrosion, environmental remediation, magnetic nanotechnology, and energy storage. Molecular dynamics simulations have become an essential tool for understanding their structural, magnetic, and interfacial behavior at the atomic scale. This review provides a comprehensive overview of MD methodologies applied to these materials, spanning classical force fields, reactive force fields, ab initio molecular dynamics, and emerging machine learning interatomic potentials. Particular emphasis is placed on facet-dependent surface chemistry, especially the contrast between compact (111) and open (110) planes, and on adsorption processes involving water, nitrogen-containing molecules, and representative organic compounds. The review highlights recent advances in force field development, redox modeling, and multiscale simulation strategies while critically identifying limitations related to charge transfer, mixed valence, vacancy ordering, and magnetic\u2013chemical coupling. Finally, future perspectives are outlined toward quantitatively predictive, facet-resolved, and magnetically aware simulations of iron oxide interfaces. These developments are expected to tightly link atomistic insights with experimental observations and guide the rational design of iron oxide-based functional materials.<\/jats:p>","DOI":"10.3390\/molecules31101629","type":"journal-article","created":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T12:33:37Z","timestamp":1778589217000},"page":"1629","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Atomic-Scale Molecular Dynamics Modeling of Iron Oxides: Surface Properties and Methodologies"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1655-8327","authenticated-orcid":false,"given":"Nikoleta","family":"Ivanova","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry, University of Chemical Technology and Metallurgy, 8 Kliment Ohridski Blvd., 1756 Sofia, Bulgaria"},{"name":"Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chauss\u00e9e, 1784 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0831-6945","authenticated-orcid":false,"given":"Hassan","family":"Chamati","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chauss\u00e9e, 1784 Sofia, Bulgaria"},{"name":"National Centre of Excellence Mechatronics and Clean Technologies, 8 Kliment Ohridski Blvd., Blk. 8, 1756 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Cornell, R.M., and Schwertmann, U. 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