Comparative computational study of l-amino acids as green corrosion inhibitors for mild steel

Abstract

This research evaluates the inhibitory effect of L-amino acids (AAs) with different side chain lengths on Fe (100) surfaces implementing Monte Carlo (MC) simulation. A quantitative and qualitative description of the adsorption behavior of AAs on the iron surface has been carried out. Calculations have shown that the absolute values of the adsorption energy of L-amino acids increase with side chain prolongation; they are also determined by the presence of heteroatoms. The maximum absolute value of the adsorption energy AAs on the iron surface in accordance with the side chain classification increases in the following sequence: Glu (acidic) < Gln (polar) < Trp (nonpolar) < Arg (basic). AAs from nonpolar and basic groups have the best adsorption ability to the iron surface, which indicates their highest inhibitory efficiency according to the results of the MC simulation. The calculation results agree with the experimental data.