Synthesis, DFT, molecular dynamics, and Monte Carlo simulation of a novel thiourea derivative with extraordinary inhibitive properties for mild steel in 0.5 M sulphuric acid
Ahmed M. Hegazy, Nesreen S. Haiba, Mohamed K. Awad, F. M. Mahgoub
Abstract
Monte Carlo (MC) simulations. Owing to the outcomes of this study, it is remarkable that APCB, with its low cost and simple synthesis, might be an exceptionally prominent option for mild steel protection.
Topics & Concepts
ThioureaMolecular dynamicsDielectric spectroscopyAdsorptionElectrochemistryDensity functional theoryLangmuir adsorption modelChemistryMaterials scienceComputational chemistryMonte Carlo methodNuclear chemistryPhysical chemistryOrganic chemistryElectrodeMathematicsStatisticsCorrosion Behavior and InhibitionMetal and Thin Film MechanicsInorganic and Organometallic Chemistry