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The castor oil as a cheap and environmentally friendly source was used to prepare a novel green corrosion inhibitor for mild steel in acidic medium. The poor performance at high temperatures and low biodegradability are two important challenges of corrosion inhibitors that castor oil-based corrosion inhibitor (COCI) is designed to overcome them. The inhibition performance of COCI was evaluated by weight loss, open circuit potential (OCP), electrochemical impedance spectroscopy (EIS) and polarization techniques. The morphology of MS was examined by field emission scanning electron microscope (FESEM), energy dispersive X-ray (EDX) and atomic force microscopy (AFM). Furthermore, a comprehensive computational study was done to clarify the anticorrosive mechanism of COCI by molecular dynamics (MD) simulation, density functional based tight-binding (DFTB) approach and density functional theory …