Vol. 25, No. 3 (2026), Mat26756 https://doi.org/10.24275/rmiq/Mat26756

Comparative molecular dynamics assessment of gallic, ellagic and rosmarinic acids as green corrosion inhibitors on iron surfaces

 

Authors

F.J. Pérez-Ramírez, M.L. Delgadillo-Torres, V.A. Castellanos-Escamilla, M. Bárcenas-Castañeda

Abstract

Corrosion of metallic materials is an industrial and economic challenge that drives the search for environmentally friendly alternatives to conventional chemical inhibitors. In this work, molecular dynamics simulations were employed to study the adsorption and corrosion inhibition mechanisms of natural inhibitors on an iron surface. Gallic acid, ellagic acid, and rosmarinic acid were evaluated in aqueous media, together with a combined system containing gallic and ellagic acids, in order to analyze possible synergistic effects. System stability was assessed through potential energy analysis, while adsorption and interfacial organization were characterized using density profiles and radial distribution functions. Inhibitor mobility was analyzed through mean square displacement.

The results show that all inhibitors adsorb strongly onto the iron surface, forming stable layers that partially displace interfacial water. Ellagic acid exhibits predominantly flat adsorption and low mobility, gallic acid shows higher interfacial mobility, and rosmarinic acid presents an extended interfacial accumulation. In the combined system, an increase in surface coverage is observed, providing evidence of synergistic adsorption behavior.

Keywords

Corrosion inhibition, Molecular dynamics, Natural inhibitors, Interfacial adsorption, Metal surface.

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