Resumen

UMAR, Bello Abdullahi; UZAIRU, Adamu  y  SHALLANGWA, Gideon Adamu. Quantum Modeling and Molecular Dynamic Simulation of some Amino Acids and Related Compounds on their Corrosion Inhibition of Steel in Acidic Media. Port. Electrochim. Acta [online]. 2020, vol.38, n.5, pp.313-329. ISSN 0872-1904.  https://doi.org/10.4152/pea.202005313.

The inhibition performance of twenty-five amino acids and related compounds was studied by theoretical techniques. The effect of the acidic solution was considered on the molecular dynamics simulation, and the calculated binding energies for most of the inhibitors was ?100 kcal mol^-1, suggesting chemisorptive interactions. Density Functional Theory (B3LYP/6-31G*) quantum substance chemical study was utilized to discover the upgraded geometry of the inhibitors. Also, a linear quantitative structure-activity relationship (QSAR) model was built by Genetic Function Approximation (GFA) method, to run the regression analysis and build up connections between various descriptors and the experimental inhibition efficiencies. The prediction of corrosion efficiencies of these inhibitors nicely matched the experimental measurements. The statistical parameters are: R²_train = 0.963814, R²_adjusted = 0.95317, Q ²_L100= 0.921998 and R²_test = 0.973421, which indicates that the model was excellent. The proposed model has great dependability, strength, and consistency on checking, with inward and outside approval.

Palabras clave : amino acids; quantum chemical calculation; molecular dynamics simulation; QSAR; GFA; DFT (B3LYP/6-31G*).

        · texto en Inglés     · Inglés ( pdf )