Molecular dynamics simulation of the corrosion inhibition mechanism of copper by benzotriazole and its carboxylate derivatives

Acta Chimica Sinica

Volumn 65, Issue 20, 2007, Pages 2235-2242

  Zhang, Shu Guang ^a   Chen, Yu ^b   Wang, Feng Yun ^b  

^a SHANDONG UNIVERSITY OF TECHNOLOGY   (China)

^b NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Benzotriazole and its derivative; Binding energy; Corrosion inhibitor; Cuprous oxide; Deformation energy; Molecular dynamics; Pair correlation function

Indexed keywords

EID: 60849128269     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (40)

1. Ramachandran S, Tsai B. L, Blanco M, Chen H, Tang Y. C, Goddard III W. A. J. Phys. Chem. A 1997 101(1) 83.
2. Awad M. K, Mahgoub F. M, El-iskandarani M. M. J. Mol. Struct. (THEOCHEM) 2000 531 105.
3. Wang D. X, Li S. Y, Ying Y, Wang M. J, Xiao H. M, Chen Z. X. Corros. Sci. 1999 41 1911.
4. Ögretir C, Mihci B, Bereket G. J. Mol. Struct. (THEOCHEM) 1999 488 223.
5. Zhao W, Xia M.-Z, Lei W, Wang F.-Y. J. Chin. Soc. Corros. Protect. 2002 22(4) 217 (in Chinese).
6. Khalil N. Electrochim. Acta 2003 48 2635.
7. Cruz J, Martinez-Aguilera L. M. R, Salcedo R, Castro M. Int. J. Quantum Chem. 2001 85(4-5) 546.
8. Martinez S, Stagljar I. J. Mol. Struct. (THEOCHEM) 2003 640 167.
9. Li S. L, Wang Y. G, Chen S. H, Yu R, Lei S. B, Ma H. Y, Liu D. X. Corros. Sci. 1999 41 1769.
10. Bentiss F, Traisnel M, Vezin H. Corros. Sci. 2003 45 371.
11. Bereket G, Ögretir C, Yurt A. J. Mol. Struct. (THEOCHEM) 2001 571 139.
12. Fang J, Li J. J. Mol. Struct. (THEOCHEM) 2002 593 179.
13. Martinez S. Mater. Chem. Phys. 2002 77 97.
14. Arshadi M. R, Lashgari M, Parsafar G. A. Mater. Chem. Phys. 2004 86 311.
15. Zhang S. G., Lei W, Xia M. Z, Wang F. Y. J. Mol. Struct. (THEOCHEM) 2005 732 173.
16. Bartley J, Huynh N, Bottle S. E, Flitt H, Notoya T, Schweinsberg D. P. Corros. Sci. 2003 45 81.
17. Bereket G, Hur E, Ögretir C. J. Mol. Struct. (THEOCHEM) 2002 578 79.
18. Lashgari M, Arshadi M. R. Chem. Phys. 2004 299 131.
19. Tang Z.-L, Song S.-Z. J. Chin. Soc. Corros. Protect. 1995 15(3) 229 (in Chinese).
20. Ravichandran R, Nanjundan S, Rajendran N. Appl. Surf. Sci. 2004 236 241.
21. Tommesani L, Brunoro G, Frignani A. Corros. Sci. 1997 39(7) 1221.
22. Tang S.-Y, Dai Y.-Z. Industrial Cooling Water Treatment, Chemical Industry Press, Beijing, 2003 (in Chinese).
23. Lei W, Zhang S.-G, Xia M.-Z, Wang F.-Y. Acta Chim. Sinica 2006 64(12) 1291 (in Chinese).
24. Shi W.-Y, Wang F.-Y, Xia M.-Z, Lei W, Zhang S.-G. Acta Chim. Sinica 2006 64(17) 1817 (in Chinese).
25. Materials Studio 3.0., Discover/Accelrys Software Inc., San Diego, California, 2004.
26. Sun H. J. Phys. Chem. B 1998 102 7338.
27. Yang X.-Z. Molecular Simulation and Polymer Materials, Science Press, Beijing, 2002 (in Chinese).
28. Sun H, Ren P, Fried J. R. Comput. Theor. Polym. Sci. 1998 8(1-2) 229.
29. Rigby D, Sun H, Eichinger B. E. Polym. Int. 1998 44 311.
30. Burns G, Glazer A. M. Space Groups for Solids State Scientists, Higher Education Press, Beijing, 1981.
31. Blajiev O, Hubin A. Electrochim. Acta 2004 49 2761.
32. Huynh N, Bottle S. E, Notoya T. Corros. Sci. 2002 44 2583.
33. Zhang S.-G, Lei W, Shi W.-Y, Xia M.-Z, Wang F.-Y. Acta Phys.-Chim. Sin. 2005 21(11) 1198 (in Chinese).
34. Heermann D. W. Computer Simulation Methods in the Theoretical Physics, Translated by Qin K.-C., Peking University Press, Beijing, 1996 (in Chinese).
35. Berendsen H. J. C, Postma J. P. M, van Gunsteren W. F. J. Chem. Phys. 1984 81 3684.
36. Allen M. P, Tildesley D. J. Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
37. John A. D. Lange's Handbook of Chemistry, 13th ed., McGill-Hill Press, Knoxville, 1985.
38. Huang Y.-C, Hu Y.-J, Xiao J.-J, Yin K.-L, Xiao H.-M. Acta Phys.-Chim. Sin. 2005 21(4) 425 (in Chinese).
39. Chen Y, Xia M.-Z, Lei W, Zhang S.-G, Wang F.-Y. Mater. Protect. 2006 39(7) 4 (in Chinese).
40. Hädicke E, Rieger J, Rau I. U, Boeckh D. Phys. Chem. Chem. Phys. 1999 1 3891.