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• In this paper, we report the corrosion inhibition of amino acid imidazole ionic liquids ([CyVIm][AA]ILs) on mild steel in neutral media, which has not been studied before. • In addition, the corrosion inhibition performance of [CyVIm][AA]ILs in neutral media was evaluated comprehensively by a combination of experiments and simulations as well as an in-depth investigation of the corrosion inhibition mechanism. The corrosion inhibition properties of three amino acid imidazole ionic liquids ([CyVIm][AA]) as corrosion inhibitors for mild steel in a 3.5 wt% NaCl corrosion medium were evaluated by electrochemical measurements. The polarization experiments show that [CyVIm][AA] influences anode reaction processes, demonstrating that [CyVIm][AA] is an anodic inhibitor type corrosion inhibitor. [CyVIm]Try outperforms [CyVIm]His and [CyVIm]Pro in terms of corrosion inhibition. The results of surface analysis and quantum chemical calculations show that [CyVIm]Try can form a protective film on the surface of mild steel and inhibit surface corrosion. Furthermore, by applying molecular dynamics simulations, after investigating the corrosion inhibitor adsorption trends on the Fe (1 1 0) surface, the interaction order between the molecular framework of the Fe corrosion inhibitor and the Fe (1 1 0) surface for entanglement was determined. According to the radial distribution function, the corrosion inhibitor adsorption mode on the metal surface is composite adsorption with chemisorption as the major mode and physical adsorption as the secondary mode. [ABSTRACT FROM AUTHOR]