Theoretical study of a new group of corrosion inhibitors

B. Gómez, N. V. Likhanova, M. A.Domínguez Aguilar, O. Olivares, J. M. Hallen, J. M. Martínez-Magadán

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

90 Citas (Scopus)

Resumen

In the present work, the molecular interactions of four amino acid compounds were simulated through the density functional theory (DFT) indexes to study their inhibitive properties. The prototype inhibitors previously synthesized 2-amino-N-decylacetamide (G), 2-amino-N-decylpropionamide (A), 2-amino-N-decyl-3-methyl-butyramide (V), and 2-amino-N-decyl-3-(4-hydroxyphenyl) propionamide (T) were used to test the accuracy of this calculation.'The generalized gradient approximation (GGA) was the ab initio approach used to optimize the ground state of the molecules. The simulation of molecular dynamics with force field (AMBER) was calculated to obtain the interaction energy between the metallic surface and the inhibitor molecules. A strong correlation of the global and local indexes with the inhibiting capacity was observed. The inhibitive properties of compounds on mild steel in an aqueous hydrochloric acid solution agreed well with those derived from the reactivity and selectivity indexes in gaseous phase.

Idioma originalInglés
Páginas (desde-hasta)8950-8957
Número de páginas8
PublicaciónJournal of Physical Chemistry A
Volumen109
N.º39
DOI
EstadoPublicada - 6 oct. 2005
Publicado de forma externa

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