TY - JOUR
T1 - Theoretical study of a new group of corrosion inhibitors
AU - Gómez, B.
AU - Likhanova, N. V.
AU - Aguilar, M. A.Domínguez
AU - Olivares, O.
AU - Hallen, J. M.
AU - Martínez-Magadán, J. M.
PY - 2005/10/6
Y1 - 2005/10/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=26844569455&partnerID=8YFLogxK
U2 - 10.1021/jp052188k
DO - 10.1021/jp052188k
M3 - Artículo
C2 - 16834300
SN - 1089-5639
VL - 109
SP - 8950
EP - 8957
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 39
ER -