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.

Corrosion inhibition of amino acids for 316L stainless steel and synergistic effect of I− ions: Experimental and theoretical studies

“…[52] As Table 7, N and O atoms can be regarded as active sites to form coordination bonds via the donation of lone pair electrons to the d-orbital of Fe atoms. [53] The electron density distribution of HOMOs and LUMOs of Lys and Arg is displayed in Figure 11. Among them, the charge distribution of HOMOs of both amino acids is proportionally located in the whole molecule and on Ncontaining side groups in particular, whose electrons would be preferentially donated to Fe atoms.…”

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H2SO4 solution

“…The maximum inhibition efficiency was about 30 mg/L. Monte Carlo simulation by Kasprzhitskii et al investigates the inhibitory effect of L‐amino acids having variable lengths of side chains on Fe (100) surfaces 18 . The theoretical studies predict that increases in side chain branching lead enhancement in inhibition efficiency.…”

“…Monte Carlo simulation by Kasprzhitskii et al investigates the inhibitory effect of L-amino acids having variable lengths of side chains on Fe (100) surfaces. 18 The theoretical studies predict that increases in side chain branching lead enhancement in inhibition efficiency. Leucine amino acid shows higher inhibition efficiency (91%) than glycine and alanine.…”

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H2SO4

“…[38][39][40][41][42] Theoretical chemistry, particularly quantum chemical simulations, has shown to be an extremely useful tool for deciphering the corrosion inhibition process. [43][44][45][46][47] Because large con-nections between the corrosion inhibition efficiency of the majority of compounds and numerous semi-empirical factors have been discovered, the quantum chemical principle is an effective tool for predicting the inhibition potentials of structurally related organic compounds. A greater knowledge of how inhibitor molecules interact with metal surfaces should significantly improve our ability to control the critical interfacial features of these systems in a range of corrosion situations.…”

“…Theoretical chemistry, particularly quantum chemical simulations, has shown to be an extremely useful tool for deciphering the corrosion inhibition process [43–47] . Because large connections between the corrosion inhibition efficiency of the majority of compounds and numerous semi‐empirical factors have been discovered, the quantum chemical principle is an effective tool for predicting the inhibition potentials of structurally related organic compounds.…”