Quantum Chemical and Electrochemical Evaluation of Alkyl Phosphine Oxide in Corrosion Inhibition of Carbon Steel in Formation Water
-
A. M. Abdel Nour
,
G. H. Sayed
Abstract
In this study, quantum chemical calculations and molecular dynamics simulations studies of a series of five nonionic surfactants namely: dimethyl alkyl phosphine oxide surfactants (C10-18PO) containing decyl, dodecyl-, tetradecyl-, hexadecyl-, and octadecyl alkyl chains were implemented using the density functional theory (DFT) method to interpret the correlation between the inhibition efficiency and the molecular structure of the different inhibitors in formation water. The global quantities including: highest occupied molecular orbital energy (HOMO), lowest unoccupied molecular orbital energy (LUMO), energy gap (ΔE), dipole moment (μ), total energy (TE), ionization potential (I), electron affinity (A), electronegativity (χ), chemical potential (π), global hardness (η), global softness (σ), global electrophilicity (ω), polarizabilities <α> and fraction of electrons transferred (ΔN) were calculated for the different inhibitors in formation water. The dependence of surface activities of the nonionic surfactants on the alkyl chain length was studied in distilled water. The surface activities and surface parameters of the studied surfactants were described using: surface tension and interfacial tension measurements. The determined surface parameters of the studied surfactants were surface tension, critical micelle concentration, effectiveness, efficiency, maximum surface excess and minimum surface area at 25 °C. The thermodynamic evaluation of the surfactants was performed by calculating the standard free energies of micellization and adsorption. The structure-corrosion inhibition performance was estimated using potentiodynamic polarization, electrochemical impedance measurements and quantum chemical studies at 25 °C in true sample formation water.
Acknowledgement
Authors acknowledge petrochemicals department, Egyptian petroleum research institute for the supporting of the study.
References
1. E. F. Moura, A. O. W. Neto, T. N. C. Dantas, H. Scatena Jr., A. Gurgel, Colloids Surf. A: Physicochem. Eng. Aspects 340 (2009) 199.10.1016/j.colsurfa.2009.03.031Suche in Google Scholar
2. D. M. Brasher, A. D. Mercer, Br. Corros. J. 3 (1968) 120.10.1179/000705968798326271Suche in Google Scholar
3. M. Abdallah, Corros. Sci. 45 (2003) 2705.10.1016/S0010-938X(03)00107-0Suche in Google Scholar
4. M. A. Quraishi, R. Sardar, Mater. Chem. Phys. 78 (2002) 425.10.1016/S0254-0584(02)00299-7Suche in Google Scholar
5. M. Sahin, S. Bilgic, H. Yılmaz, Appl. Surf. Sci. 195 (2002) 1.10.1016/S0169-4332(01)00783-8Suche in Google Scholar
6. A. Yurt, A. Balaban, Mater. Chem. Phys. 85 (2004) 420.10.1016/j.matchemphys.2004.01.033Suche in Google Scholar
7. E. Bayol, T. Gtenb, A. Ali Gtena, M. Erbil, Mater. Chem. Phys 112 (2008) 624.10.1016/j.matchemphys.2008.06.012Suche in Google Scholar
8. L. M. Rodrıguez-Valdez, W. Villamisar, M. Casales, J. G. Gonzalez-Rodriguez, A. Martınez-Villafane, L. Martinez, D. Glossman-Mitnik, Corros. Sci. 48 (2006) 4053.10.1016/j.corsci.2006.05.036Suche in Google Scholar
9. P. C. Okafor, X. Liu, Y. G. Zheng, Corros. Sci. 51 (2009) 761.10.1016/j.corsci.2009.01.017Suche in Google Scholar
10. M. M. Osman, M. N. Shalaby, Anti-Corros. Methods Mater. 44 (1997) 318.10.1108/00035599710177619Suche in Google Scholar
11. M. Elachouri, M. S. Hajji, M. Salem, S. Kertit, J. Aride, R. Coudert, E. Essassi, Corrosion 52 (1996) 103.10.5006/1.3292100Suche in Google Scholar
12. A. S. Algaber, E. M. El-Nemma, M. M. Saleh, Mater. Chem. Phys. 6 (2004) 26.10.1016/j.matchemphys.2004.01.040Suche in Google Scholar
13. M. Guannan, L. Xianghong, J. Colloid Interface Sci. 289 (2005) 184.10.1016/j.jcis.2005.03.061Suche in Google Scholar PubMed
14. L. Xianghong, M. Guannan, Appl. Surf. Sci. 252 (2005) 1254.10.1016/j.apsusc.2005.02.118Suche in Google Scholar
15. M. A. Migahed, H. M. Mohamed, A. M. Al-Sabag, Mater. Chem. Phys. 80 (2003) 169.10.1016/S0254-0584(02)00456-XSuche in Google Scholar
16. M. A. Migahed, M. Abd-El-Raouf, A. M. Al-Sabag, H. M. Abd-El-Bary, Electrochim. Acta 50 (2005) 4683.10.1016/j.electacta.2005.02.021Suche in Google Scholar
17. A. M. Alsabagh, M. A. Migahed, H. S. Awad, Corros. Sci. 48 (2006) 813.10.1016/j.corsci.2005.04.009Suche in Google Scholar
18. M. A. Migahed, N. A. Negm, M. M. Shaban, T. A. Ali, A. A. Fadda, J. Surfact Deterg. 19 (2016) 119.10.1007/s11743-015-1749-8Suche in Google Scholar
19. N. A. Negm, M. A. Migahed, R. K. Farag, A. A. Fadda, M. K. Awad, M. M. Shaban, J. Mol. Liq. 262 (2018) 363.10.1016/j.molliq.2018.04.092Suche in Google Scholar
20. J. R. Scully, D. C. Silverman, M. W. Kending, Edn. ASTM, STP 1188 USA (1993).Suche in Google Scholar
21. M. Ozcan, J. Dehri, M. Erbil, Appl. Surf. Sci. 236 (2004) 155.10.1016/j.apsusc.2004.04.017Suche in Google Scholar
22. G. H. Sayed, M. E. Azab, K. E. Anwer, M. Abdel Raouf, N. A. Negm, J. Mol. Liq. 252 (2018) 329.10.1016/j.molliq.2017.12.156Suche in Google Scholar
23. N. A. Negm, M. A. El Hashash, A. Abd-Elaal, S. M. Tawfik, A. Gharieb, J. Mol. Liq. 256 (2018) 574.10.1016/j.molliq.2018.02.078Suche in Google Scholar
24. T. Chakraborty, I. Chakraborty, S. Ghosh, Arab. J. Chem. 4 (2011) 265.10.1016/j.arabjc.2010.06.045Suche in Google Scholar
25. N. A. Negm, A. S. Mohamed, J. Surfact Deterg. 7 (2004) 23.10.1007/s11743-004-0284-zSuche in Google Scholar
26. N. A. Negm, A. F. M. El-Farargy, S. M. Tawfik, A. M. Abdelnour, H. H. Hefni, J. Surfact Deterg. 16 (2013) 333.10.1007/s11743-012-1412-6Suche in Google Scholar
27. N. A. Negm, A. S. Mohamed, J. Surfact Deterg. 11 (2008) 215.10.1007/s11743-008-1071-9Suche in Google Scholar
28. H. M. Abd El-Lateef, M. Ismael, A. H. Tantawy, Z. Phys. Chem. 230 (2016) 1111.10.1515/zpch-2015-0616Suche in Google Scholar
29. D. Dianno, Y. Talmon, R. Zana, Langmuir 11 (1995) 1448.10.1021/la00005a008Suche in Google Scholar
30. G. Bai, J. Wang, L. Z. Yan, R. K. Thomas, J. Phys. Chem. 105 (2001) 3105.10.1021/jp0043017Suche in Google Scholar
31. G. H. Sayed, F. M. Ghuiba, M. I. Abdou, E. A. Badr, S. M. Tawfik, N. A. Negm, J. Surfact Deterg. 15 (2012) 735.10.1007/s11743-012-1375-7Suche in Google Scholar
32. N. A. Negm, S. M. Tawfik, Chimica Oggi/Chemistry Today 30 (2012) 5.Suche in Google Scholar
33. N. A. Negm, N. G. Kandile, M. A. Mohamad, J. Surfact. Deterg. 14 (2011) 325.10.1007/s11743-011-1249-4Suche in Google Scholar
34. N. A. Negm, M. F. Zaki, M. M. Said, S. M. Morsy, Corros. Sci. 53 (2011) 4233.10.1016/j.corsci.2011.08.034Suche in Google Scholar
35. N. A. Negm, F. M. Ghuiba, S. M. Tawfik, Corros. Sci. 53 (2011) 3566.10.1016/j.corsci.2011.06.029Suche in Google Scholar
36. N. A. Negm, N. G. Kandile, I. A. Aiad, M. A. Mohammad, Colloids Surf. A: Physicochem. Eng. Aspects 391 (2011) 224.10.1016/j.colsurfa.2011.09.032Suche in Google Scholar
37. M. Nagel, G. S. Hickey, A. Frömsdorf, A. Kornowski, H. Weller, Z. Phys. Chem. 221 (2007) 427.10.1524/zpch.2007.221.3.427Suche in Google Scholar
38. S. M. Tawfik, N. A. Negm, J. Mol. Liq. 215 (2016) 185.10.1016/j.molliq.2015.12.030Suche in Google Scholar
39. M. A. Hegazy, A. M. Hassan, M. M. Emara, M. F. Bakr, A. H. Youssef, Corros. Sci. 65 (2012) 67.10.1016/j.corsci.2012.08.005Suche in Google Scholar
40. V. S. Agarwala, K. C. Tripathi, Z. Phys. Chem. 234 (2017) 193.10.1515/zpch-1967-23423Suche in Google Scholar
41. S. S. Abd El-Rehim, H. H. Hassan, M. A. M. Deyab, A. Abd El Moneim, Z. Phys. Chem. 230 (2016) 67.10.1515/zpch-2015-0614Suche in Google Scholar
42. P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 28 (1973) 213.10.1007/BF00533485Suche in Google Scholar
43. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.10.1016/0009-2614(89)87234-3Suche in Google Scholar
44. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37 (1988) 785.10.1103/PhysRevB.37.785Suche in Google Scholar
45. N. O. Eddy, E. E. Ebenso, J. Mol. Model. 16 (2010) 1291.10.1007/s00894-009-0635-6Suche in Google Scholar PubMed
46. M. Abd El-Raouf, E.A Khamis, M. T. H. Abou Kana, N. A. Negm, J. Mol. Liq. 255 (2018) 341.10.1016/j.molliq.2018.01.148Suche in Google Scholar
47. A. R. Hoseizadeh, I. Danaee, M. H. Maddahy, Z. Phys. Chem. 227 (2013) 403.10.1524/zpch.2013.0276Suche in Google Scholar
48. I. Lukovits, A. Shaban, E. Kalman, Russ. J. Electrochem. 39 (2003) 177.10.1023/A:1022313126231Suche in Google Scholar
49. S. Xia, M. Qiu, L. Yu, F. Liu, H. Zhao, Corros. Sci. 50 (2008) 2021.10.1016/j.corsci.2008.04.021Suche in Google Scholar
50. K. F. Khaled, Electrochim. Acta 53 (2008) 3484.10.1016/j.electacta.2007.12.030Suche in Google Scholar
51. S. K. Rajak, N. Islam, D. C. Ghosh, J. Quantum Inform. Sci. 1 (2011) 87.10.4236/jqis.2011.12012Suche in Google Scholar
52. K. Zakaria, N. A. Negm, E. A. Khamis, E. A. Badr, J. Taiwan Inst. Chem. Eng. 61 (2016) 316.10.1016/j.jtice.2015.12.021Suche in Google Scholar
©2019 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Photometrical Determination of the State-of-Charge in Vanadium Redox Flow Batteries Part I: In Combination with Potentiometric Titration
- Photometrical Determination of the State-of-Charge in Vanadium Redox Flow Batteries Part II: In Combination with Open-Circuit-Voltage
- The Synergistic Impact of the Aqueous Valerian Extract and Zinc Ions for the Corrosion Protection of Mild Steel in Acidic Environment
- Synthesis and Antiplatelet Potential Evaluation of 1,3,4-Oxadiazoles Derivatives
- Quantum Chemical and Electrochemical Evaluation of Alkyl Phosphine Oxide in Corrosion Inhibition of Carbon Steel in Formation Water
Artikel in diesem Heft
- Frontmatter
- Photometrical Determination of the State-of-Charge in Vanadium Redox Flow Batteries Part I: In Combination with Potentiometric Titration
- Photometrical Determination of the State-of-Charge in Vanadium Redox Flow Batteries Part II: In Combination with Open-Circuit-Voltage
- The Synergistic Impact of the Aqueous Valerian Extract and Zinc Ions for the Corrosion Protection of Mild Steel in Acidic Environment
- Synthesis and Antiplatelet Potential Evaluation of 1,3,4-Oxadiazoles Derivatives
- Quantum Chemical and Electrochemical Evaluation of Alkyl Phosphine Oxide in Corrosion Inhibition of Carbon Steel in Formation Water
