Monte Carlo simulation, molecular dynamic simulation, quantum chemical calculation and anti-corrosive behaviour of Citrus limetta pulp waste extract for stainless steel (SS-410) in acidic medium

Abstract

Corrosion occurs as a result of acid-based cleaning process in petroleum industry. Some of the procedures require 15% hydrochloric acid (HCl) solution thus speeding the corrosion rate. In this study, Citrus limetta pulp waste was used to obtain corrosion inhibitor for stainless steel (SS)-410 in presence of 15% HCl solution. The C. limetta pulp waste extract has shown maximum 90.90% corrosion inhibition efficiency at 4 g/L in 15% HCl solution using potentiodynamic polarization analysis. Scanning electron microscopy, atomic force microscopy and X-rays diffraction study confirmed the adsorption of the pulp waste extract on the SS surface. The pulp waste extract followed Langmuir adsorption isotherm thus confirming monolayer formation on the surface of SS-410. Theoretical and computational studies confirmed that Linalool was main phytochemical responsible for anti-corrosive effect. Linalool and SS-410 surface interactions was studied using molecular simulation. Overall, C. limetta pulp waste extract has shown anti-corrosive behaviour in 15% hydrochloric acid on SS-410 surface.