Molecular modeling of the inhibition mechanism of 1-(2-aminoethyl)-2-alkyl-imidazoline

Corrosion Science

Volumn 52, Issue 6, 2010, Pages 2059-2065

  Zhang, Jun ^a   Liu, Jinxiang ^a   Yu, Weizhao ^a   Yan, Youguo ^a   You, Long ^a   Liu, Linfa ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

A. Steel; B. Modelling studies; C. Acid inhibition

Indexed keywords

ACID INHIBITION; C. ACID INHIBITION; CO2 CORROSION; IMIDAZOLINE DERIVATIVES; IMIDAZOLINES; INHIBITION EFFICIENCY; INHIBITION MECHANISMS; INHIBITOR MOLECULES; METAL SURFACES; MODELLING STUDIES; MOLECULAR REACTIVITY; QUANTUM CHEMICAL CALCULATIONS; SELF-ASSEMBLY MEMBRANE; STABLE ADSORPTION;

ACIDS; ADSORPTION; CARBON STEEL; HYDROCARBONS; MOLECULAR MODELING; MOLECULES; QUANTUM CHEMISTRY;

ALKYLATION;

EID: 77950296672     PISSN: 0010938X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.corsci.2010.02.018     Document Type: Article

References (29)

1. Khaled M.I. Evaluation of cysteine as environmentally friendly corrosion inhibitor for copper in neutral and acidic chloride solutions. Electrochim. Acta 52 (2007) 7811-7819
2. de Souza F.S., and Spinelli A. Caffeic acid as a green corrosion inhibitor for mild steel. Corros. Sci. 51 (2009) 642-649
3. Obot I.B., and Obi-Egbedi N.O. Adsorption properties and inhibition of mild steel corrosion in sulphuric acid solution by ketoconazole: experimental and theoretical investigation. Corros. Sci. 52 (2010) 198-204
4. Satyanarayana M.G.V., Himabindu V., Kalpana Y., Kumar M.R., and Kumar K. Part 1: In-silico studies as corrosion inhibitor and its experimental investigation on mild steel in wet-lab. J. Mol. Struc. (THEOCHEM) 912 (2009) 113-118
5. Amin M.A., Khaled K.F., and Fadl-Allah S.A. Testing validity of the Tafel extrapolation method for monitoring corrosion of cold rolled steel in HCl solutions- experimental and theoretical studies. Corros. Sci. 52 (2010) 140-151
6. Vosta J., and Eliásek J. Study on corrosion inhibition from apset of quantum chemistry. Corros. Sci. 11 (1971) 223-229
7. Costa J.M., and Lluch J.M. The use of quantum mechanics calculations for the study of corrosion inhibitors. Corros. Sci. 24 (1984) 929-933
8. Lukovits I., Bakó I., Shaban A., and Kálmán E. Polynomial model of the inhibition mechanism of thiourea derivatives. Electrochim. Acta 43 (1998) 131-136
9. Ashry E.S.H.E., Nemr A.E., Essawy S.A., and Ragab S. Corrosion inhibitors part V: QSAR of benzimidazole and 2-substituted derivatives as corrosion inhibitors by using the quantum chemical parameters. Prog. Org. Coat. 61 (2008) 11-20
10. Ramachandran S., Tsai B.L., Blanco M., Chen H., Tang Y.C., and Goddard W.A. Self-assembled monolayer mechanism for corrosion inhibition of iron by imidazolines. Langmuir 12 (1996) 6419-6428
11. Duda Y., Govea-Rueda R., Galicia M., Beltrán H.I., and Zamudio-Rivera L.S. Corrosion inhibitors: design, performance, and computer simulations. J. Phys. Chem. B 109 (2005) 22674-22684
12. Ramachandran S., Tsai B.L., Blanco M., Chen H., Tang Y.C., and Goddard W.A. Atomistic simulations of oleic imidazolines bound to ferric clusters. J. Phys. Chem. A 101 (1997) 83-89
13. Kornherr A., Hansal S., Hansal W.E.G., Besenhard J.O., Kronberger H., Nauer G.E., and Zifferer G. Molecular dynamics simulations of the adsorption of industrial relevant silane molecules at a zinc oxide surface. J. Chem. Phys. 119 (2003) 9719-9728
14. Khaled K.F. Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by trizaoles. Electrochim. Acta 53 (2008) 3484-3492
15. Rodríguez-Valdez L.M., Villamisar W., Casales M., González-Rodriguez J.G., Martínez-Villafañe A., Martinez L., and Glossman-mitnik D. Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors. Corros. Sci. 48 (2006) 4053-4064
16. González-Rodríguez C.A., Rodríguez-Gómez F.J., and Genescá-Llongueras J. The influence of Desulfovibrio vulgaris on the efficiency of imidazoline as a corrosion inhibitor on low-carbon steel in seawater. Electrochim. Acta 54 (2008) 86-90
17. Davies D.H., and Burstein G.T. Effects of bicarbonate on the corrosion and passivation of iron. Corrosion 36 (1980) 416-422
18. Linter B.R., and Burstein G.T. Reactions of pipeline steels in carbon dioxide solutions. Corros. Sci. 41 (1999) 117-139
19. Gao K.W., Yu F., Pang X.L., Zhang G.A., Qiao L.J., Chu W.Y., and Lu M.X. Mechanical properties of CO2 corrosion product scales and their relationship to corrosion rates. Corros. Sci. 50 (2008) 2796-2803
20. Nayak S.K., Nooijen M., Bernasek S.L., and Blaha P. Electronic structure study of CO adsorption on the Fe(0 0 1) surface. J. Phys. Chem. B 105 (2001) 164-172
21. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applications - Overview with details on alkane and benzene compounds. J. Phys. Chem. B 102 (1998) 7338-7364
22. Andersen H. Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72 (1980) 2384-2393
23. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon Press, Oxford
24. Mamahon A.J. The mechanism of action of an oleic imidazoline based corrosion inhibitor for oilfield use. Colloids Surf. 59 (1991) 187-208
25. Cruz J., Martínez-Aguilera L.M.R., Salcedo R., and Castro M. Reactivity properties of derivatives of 2-imidazoline: an ab initio DFT study. Int. J. Quantum. Chem. 85 (2001) 546-556
26. Martin J.A., and Valone F.W. The existence of imidazoline corrosion inhibitors. Corrosion 41 (1985) 281-287
27. Wang D., Li S., Ying Y., Wang M., Xiao H., and Chen Z. Theoretical and experimental studies of structure and inhibition efficiency of imidazoline derivatives. Corros. Sci. 41 (1999) 1911-1919
28. Parr R., and Yang W. Density functional approach to the frontier-electron theory of chemical reactivity. J. Am. Chem. Soc. 106 (1984) 4049-4050
29. Yang W., and Parr R. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proc. Natl. Acad. Sci. USA 82 (1985) 6723-6726