Semnan University Press Innovations in Materials: Current & Future 3115-9990 1 1 2026 01 01 Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface 3 11 10269 10.22075/imcf.2025.37818.1047 EN Hadi Eivazi Bagheri Faculty of Materials science and Nanotechnology, Imam Hosein University, Tehran, Iran 0009-0000-2912-9113 Seyyed Salman Seyyed Afghahi Faculty of Materials science and Nanotechnology, Imam Hosein University, Tehran, Iran Ali Asghar Ebrahimi Valmoozi Faculty of Materials science and Nanotechnology, Imam Hosein University, Tehran, Iran Amir Hosein Bakhshandeh Department of Chemistry, Kharazmi University, Tehran, Iran Journal Article 2025 07 31 This study employs molecular dynamics (MD) simulations to investigate the influence of temperature and molecular quantity on the adsorption of phenol, formaldehyde, and water on API 5L X70 steel. The results demonstrate that elevated temperatures reduce adsorption for all substances, as increased kinetic energy promotes desorption, evidenced by lower peaks in radial distribution function (RDF) curves. Conversely, increasing the molecular quantity generally enhances the density within the first adsorbed layer, indicated by higher RDF peaks, though the magnitude of this effect is substance and temperature-dependent. Phenol exhibited stronger individual adsorption affinity than water or formaldehyde. In competitive adsorption from mixtures, phenol and formaldehyde showed aff significant rivalry for surface sites, with the preferential adsorption dictated by the interplay between temperature and concentration. These findings elucidate the molecular interactions governing the behavior of these organic compounds at the steel-fluid interface, providing critical insights for predicting material performance in high-temperature corrosive environments, such as autoclaves and furnaces used for composite curing. https://imcf.semnan.ac.ir/article_10269_0b518a250c90421f0a3b4f32e8312e3d.pdf