| Abstract
| - In the present work, the molecular interactions of four amino acid compounds were simulated through thedensity functional theory (DFT) indexes to study their inhibitive properties. The prototype inhibitors previouslysynthesized 2-amino-N-decylacetamide (G), 2-amino-N-decylpropionamide (A), 2-amino-N-decyl-3-methylbutyramide (V), and 2-amino-N-decyl-3-(4-hydroxyphenyl)propionamide (T) were used to test the accuracyof this calculation. The generalized gradient approximation (GGA) was the ab initio approach used to optimizethe ground state of the molecules. The simulation of molecular dynamics with force field (AMBER) wascalculated to obtain the interaction energy between the metallic surface and the inhibitor molecules. A strongcorrelation of the global and local indexes with the inhibiting capacity was observed. The inhibitive propertiesof compounds on mild steel in an aqueous hydrochloric acid solution agreed well with those derived from thereactivity and selectivity indexes in gaseous phase.
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