Multidimensional analysis for corrosion inhibition by Isoxsuprine on mild steel in acidic environment: Experimental and computational approach

• Published in: Journal of molecular liquids 2022-07, Vol.357, p.119129, Article 119129
• Main Authors: Sharma, Shveta, Saha, Sourav Kr, Kang, Namhyun, Ganjoo, Richika, Thakur, Abhinay, Assad, Humira, Kumar, Ashish
• Format: Article
• Language: English
• Subjects: Corrosion inhibition; Electrochemical analysis; Isoxsuprine hydrochloride; Surface morphological techniques; Theoretical study
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2022.119129

[Display omitted] •Isoxsuprine hydrochloride shows excellent corrosion inhibition efficiency for mild steel in 1 M HCl.•Corrosion inhibition studies were carried out by employing Weight Loss, Electrochemical, SEM, AFM and Contact angle measurements.•Molecular properties of the inhibitor were evaluated using Quantum chemical calculation and MD simulations.•Results of theoretical calculations were in accordance with experimental measurements. This study investigates the impact of Isoxsuprine hydrochloride drug on mild steel corrosion in a 1.0 M HCl solution by employing weight loss, electrochemical methods, surface morphological techniques, and finally validated with theoretical studies like quantum calculation and MD simulation. Inhibitory efficacy of Isoxsuprine hydrochloride came out to be ∼ 97 % at 2000 ppm concentration. The analysis demonstrated the increase in the inhibition efficiency with the rising concentration of inhibitor and decreasing effectiveness with increased temperature. Thermodynamic parameters were also investigated by utilizing the data obtained from temperature. Potentiodynamic polarization validated that the Isoxsuprine hydrochloride retarded the cathodic as well as anodic reactions. During the adsorption process, the Isoxsuprine hydrochloride molecules followed the Langmuir adsorption isotherm. Theoretical calculations like quantum chemical calculation and molecular dynamics simulation also confirms excellent adsorption of Isoxsuprine hydrochloride on the metallic sample. The results from all of the different methods were consistent.