1
Faculty of Materials science and Nanotechnology, Imam Hosein University, Tehran, Iran
2
Department of Chemistry, Kharazmi University, Tehran, Iran
10.22075/imcf.2025.37818.1047
Abstract
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.
Eivazi Bagheri, H. , seyyed Afghahi, S. S. , Ebrahimi Valmoozi, A. A. and Bakhshandeh, A. H. (2025). Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface. Innovations in Materials: Current & Future, (), -. doi: 10.22075/imcf.2025.37818.1047
MLA
Eivazi Bagheri, H. , , seyyed Afghahi, S. S. , , Ebrahimi Valmoozi, A. A. , and Bakhshandeh, A. H. . "Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface", Innovations in Materials: Current & Future, , , 2025, -. doi: 10.22075/imcf.2025.37818.1047
HARVARD
Eivazi Bagheri, H., seyyed Afghahi, S. S., Ebrahimi Valmoozi, A. A., Bakhshandeh, A. H. (2025). 'Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface', Innovations in Materials: Current & Future, (), pp. -. doi: 10.22075/imcf.2025.37818.1047
CHICAGO
H. Eivazi Bagheri , S. S. seyyed Afghahi , A. A. Ebrahimi Valmoozi and A. H. Bakhshandeh, "Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface," Innovations in Materials: Current & Future, (2025): -, doi: 10.22075/imcf.2025.37818.1047
VANCOUVER
Eivazi Bagheri, H., seyyed Afghahi, S. S., Ebrahimi Valmoozi, A. A., Bakhshandeh, A. H. Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface. Innovations in Materials: Current & Future, 2025; (): -. doi: 10.22075/imcf.2025.37818.1047
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