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Molecular dynamic (MD) simulation and electrochemical assessments of the Satureja Hortensis extract for the construction of effective zinc-based protective film on carbon steel

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Abstract In this work, for the first time, the Satureja Hortensis leaves was extracted by ultra-pure water solution and then, the synergistic inhibition effect of various mixtures of Satureja Hortensis… Click to show full abstract

Abstract In this work, for the first time, the Satureja Hortensis leaves was extracted by ultra-pure water solution and then, the synergistic inhibition effect of various mixtures of Satureja Hortensis extract (SHE) and zinc cations on carbon steel corrosion in 3.5% saline (NaCl) solution was investigated. The proposed compounds' effectiveness in carbon steel corrosion mitigation was surveyed by polarization and EIS tests. The inhibition efficiency of 99.34% was recorded for 700 ppm Zn + 300 ppm SHE. Surface characterizations were conducted employing scanning electron microscope (SEM) equipped with EDX, ultraviolet-visible (UV-Vis) analysis, Fourier transmission infrared (FTIR) spectroscopy, grazing incidence X-ray diffraction (GIXRD), and contact angle (CA) analysis which vividly proved the results of the electrochemical investigation. A mixed protection behavior was observed according to the polarization test results. Molecular dynamics (MD) simulation results complemented the experimental findings in affording insights into the adsorption mechanism at the atomic/molecular scale.

Keywords: carbon steel; satureja hortensis; hortensis extract

Journal Title: Journal of Molecular Liquids
Year Published: 2021

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