... steels were prepared. The polarization curves, EIS and hydrogen permeation curves of the materials were tested in the simulated solution for oilfield transportation service. The surface morphology was characterized by SEM, XPS and EBSD . Finally, DFT method was applied for cross verification...

... and favorable interaction with the Fe(110) surface. Originality/value This work provides an integrated mechanistic assessment of a benzimidazolic derivative as an efficient corrosion inhibitor by correlating gravimetric, electrochemical, surface, thermodynamic, DFT and molecular dynamics results...

.... Design/methodology/approach Density functional theory ( DFT ) and molecular dynamics ( MD ) simulations were employed alongside complementary analyses, including non-covalent interaction ( NCI ) index, mean square displacement ( MSD ) calculations, fractional free volume ( FFV ) and radial distribution...

...-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) – on Al surfaces in the presence of hydrochloric acid (HCl). The research uses density functional theory (DFT) and molecular dynamics simulations to explore the effectiveness of these derivatives as corrosion inhibitors and to understand...

... (Asadi et al., 2019). The DFT route was applied to optimize the molecular structure of the investigated LGE compounds. The income of the Gaussian 09 package is used to incorporate the total structure optimization and vibrational analysis (Fouda et al., 2020). Gauss View 5.0...

...) acetate (MBPTA) and Methyl 2-(benzamido)-2-(4-p-tolyl-1H-1, 2, 3-triazol-1-yl) acetate (MBTTA) on mild steel corrosion in 1 M H₂SO₄ solution. Corrosion DFT Monte Carlo simulations 1,2,3-triazole derivatives Iron and its alloys are often used in most industries...