Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface

Eivazi Bagheri, Hadi; Seyyed Afghahi, Seyyed Salman; Ebrahimi Valmoozi, Ali Asghar; Bakhshandeh, Amir Hosein

doi:10.22075/imcf.2025.37818.1047

Molecular dynamics Simulation of the effect of phenol, formaldehyde and water on the API 5L Grade X70 steel surface

Document Type : Original Paper

Authors

Hadi Eivazi Bagheri ¹

Seyyed Salman Seyyed Afghahi ¹

Ali Asghar Ebrahimi Valmoozi ¹

Amir Hosein Bakhshandeh ²

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.

Keywords

Molecular Dynamics Simulation (MD)

Surface Adsorption

X70 steel

RDF

Subjects