Investigation on the synergy mechanism of mixed inhibitors – Mannich base and Na₂WO₄ on Fe surface by molecules dynamic simulation

References

• Quraishi MA, Sardar R. Corrosion inhibition of mild steel in acid solutions by some aromatic oxadiazoles. Mater Chem Phys. 2003;78:425–431. doi: 10.1016/S0254-0584(02)00299-7
   Web of Science ®Google Scholar
• Abd El-Maksoud SA, Fouda AS. Some pyridine derivatives as corrosion inhibitors for carbon steel in acidic medium. Mater Chem Phys. 2005;93:84–90. doi: 10.1016/j.matchemphys.2005.02.020
   Web of Science ®Google Scholar
• Migahed MA, Nassar IF. Corrosion inhibition of Tubing steel during acidization of oil and gas wells. Electrochim Acta. 2008;53:2877–2882. doi: 10.1016/j.electacta.2007.10.070
   Web of Science ®Google Scholar
• Hackerman N. The theory and practice of corrosion and its control in industry. Langmuir. 1987;3:922–924. doi: 10.1021/la00078a009
   Web of Science ®Google Scholar
• Bentiss F, Traisnel M, Gengembre L, et al. Inhibition of acidic corrosion of mild steel by 3,5-diphenyl-4H-1,2,4-triazole. Appl Surf Sci. 2000;161:194–202. doi: 10.1016/S0169-4332(00)00287-7
   Web of Science ®Google Scholar
• Lyon S. Corrosion – are we bothered? Stuart Lyon of The University of Manchester, UK, discusses the impact of corrosion. Mater World. 2007;15:19–21.
   Google Scholar
• Masoud MS, Awad MK, Shaker MA, et al. The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel. Corros Sci. 2010;52:2387–2396. doi: 10.1016/j.corsci.2010.04.011
   Web of Science ®Google Scholar
• Hu SQ, Guo AL, Yan YG, et al. Computer simulation of diffusion of corrosive particle in corrosion inhibitor membrane. Comput Theor Chem. 2011;964:176–181. doi: 10.1016/j.comptc.2010.12.019
   Web of Science ®Google Scholar
• Mi HF, Xiao GQ, Chen X. Theoretical evaluation of corrosion inhibition performance of three antipyrine compounds. Comput Theor Chem. 2015;1072:7–14. doi: 10.1016/j.comptc.2015.08.023
   Web of Science ®Google Scholar
• Sørensen PA, Kiil S, Dam-Johansen K, et al. Anticorrosive coatings: a review. J Coat Technol Res. 2009;6:135–176. doi: 10.1007/s11998-008-9144-2
   Web of Science ®Google Scholar
• Bereket G, Öğretir C, Yurt A, et al. Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc. J Mol Struct-Theochem. 2001;571:139–145. doi: 10.1016/S0166-1280(01)00552-8
   Web of Science ®Google Scholar
• Xu JX, Gao GF, Jiang LH, et al. Corrosion protection of reinforcing steel with kelp extract as corrosion inhibitor. Corros Eng Sci Techn. 2015;19:20–25.
   Google Scholar
• Solmaz R, Kardaş G, Yazıcı B, et al. Citric acid as natural corrosion inhibitor for aluminium protection. Corros Eng Sci Techn. 2008;43:186–191. doi: 10.1179/174327807X214770
   Web of Science ®Google Scholar
• Lesar A, Milošev I. Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives. Chem Phys Lett. 2009;483:198–203. doi: 10.1016/j.cplett.2009.10.082
   Web of Science ®Google Scholar
• Elewady GY, Mostafa HA. Ketonic secondary Mannich bases as corrosion inhibitors for aluminium. Science Direct. 2009;247:573–582.
   Google Scholar
• Mu GN, Li XH, Qu Q, et al. Molybdate and tungstate as corrosion inhibitors for cold rolling steel in hydrochloric acid solution. Corros Sci. 2006;48:445–459. doi: 10.1016/j.corsci.2005.01.013
   Web of Science ®Google Scholar
• Zhao LM, Zhang LM, Ma FY, et al. Catalyst-free Mannich reaction of hydroxyanthraquinone: facile access to emodin Mannich bases and anthraoxazines. Tetrahedron Lett. 2013;54:2802–2805. doi: 10.1016/j.tetlet.2013.03.059
   Web of Science ®Google Scholar
• Qu Q, Li L, Bai W, et al. Sodium tungstate as a corrosion inhibitor of cold rolled steel in peracetic acid solution. Corros Sci. 2009;51:2423–2428. doi: 10.1016/j.corsci.2009.06.029
   Web of Science ®Google Scholar
• Guo AL, Duan GC, He K, et al. Synergistic effect between 2-oleyl-1-oleylamidoethyl imidazoline ammonium methylsulfate and halide ion by molecular dynamics simulation. Comput Theor Chem. 2013;1015:21–26. doi: 10.1016/j.comptc.2013.04.001
   Web of Science ®Google Scholar
• Ekpe UJ, Okafor PC, Ebenso EE, et al. Mutual effects of thiosemicarbazone derivatives on the acidic corrosion of aluminium. Bull Electrochem. 2001;17:131–135.
   Web of Science ®Google Scholar
• Sanchez M, Alonso C, Fullea J, et al. Protection of reinforcements using mixed corrosion inhibitors. Dependence of inhibition mechanism on interaction between rebar and corrosion inhibitor. Corros Eng Sci Techn. 2011;46:445–452. doi: 10.1179/174327809X457021
   Web of Science ®Google Scholar
• Men FN, Li QD, Li SJ. Synergistic inhibition mechanism of Mannich bases and thiourea in corrosion system of gas-field wastewater. Surf Technol. 2014;43:90–93.
   Google Scholar
• Hu J, Wang T, Wang Z, et al. Corrosion protection of N80 steel in hydrochloric acid medium using mixed C15H15NO and Na2WO4 inhibitors. Coatings. 2018;8:315. doi: 10.3390/coatings8090315
   Web of Science ®Google Scholar
• Awad MK, Mustafa MR, Elnga MM. Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface. J Mol Struct-Theochem. 2010;959:66–74. doi: 10.1016/j.theochem.2010.08.008
   Web of Science ®Google Scholar
• Gece G. The use of quantum chemical methods in corrosion inhibitor studies. Corros Sci. 2008;50:2981–2992. doi: 10.1016/j.corsci.2008.08.043
   Web of Science ®Google Scholar
• Khaled KF. Experimental and atomistic simulation studies of corrosion inhibition of copper by a new benzotriazole derivative in acid medium. Electrochim Acta. 2009;54:4345–4352. doi: 10.1016/j.electacta.2009.03.002
   Web of Science ®Google Scholar
• Zhang SX, Gong HF, Chen XZ, et al. Low energy Cu clusters slow deposition on a Fe(001) surface investigated by molecular dynamics simulation. Appl Surf Sci. 2014;314:433–442. doi: 10.1016/j.apsusc.2014.07.016
   Web of Science ®Google Scholar
• Fomin LA, Vinnichenko VY, Malikov IV, et al. Micromagnetic states in Fe(001) rectangular epitaxial microstructures: the effect of magnetic anisotropy and aspect ratio. J Magn Magn Mater. 2013;330:6–11. doi: 10.1016/j.jmmm.2012.08.001
   Web of Science ®Google Scholar
• Xu GJ, Wang H. Molecular dynamics study of oxidative aging effect on asphalt binder properties. Fuel. 2017;18:1–10. doi: 10.1016/j.fuel.2016.10.021
   Google Scholar
• 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. 1998;102:7338–7364. doi: 10.1021/jp980939v
   Web of Science ®Google Scholar
• Nosé S. A unified formulation of the constant temperature molecular-dynamics methods. J Chem Phys. 1984;81:511–519. doi: 10.1063/1.447334
   Web of Science ®Google Scholar
• Hoover WG. Canonical dynamics: equilibrium phase-space distributions. Phys Rev A. 1985;31:1695–1697. doi: 10.1103/PhysRevA.31.1695
   PubMed Web of Science ®Google Scholar
• Bazooyar F, Momany FA, Bolton K. Validating empirical force fields for molecular-level simulation of cellulose dissolution. Comput Theor Chem. 2012;984:119–127. doi: 10.1016/j.comptc.2012.01.020
   Web of Science ®Google Scholar
• Kurisaki I, Takahashi T. Assessment of dynamic properties of water around a monovalent ion: a classical molecular dynamics simulation study. Comput Theor Chem. 2011;966:26–30. doi: 10.1016/j.comptc.2011.02.004
   Web of Science ®Google Scholar
• Kong DC, Xu A, Dong CF, et al. Electrochemical investigation and ab initio computation of passive film properties on copper in anaerobic sulphide solutions. Corros Sci. 2017;116:34–43. doi: 10.1016/j.corsci.2016.12.010
   Web of Science ®Google Scholar
• Xie SW, Liu Z, Han GC, et al. Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base. Comput Theor Chem. 2015;1063:50–62. doi: 10.1016/j.comptc.2015.04.003
   Web of Science ®Google Scholar
• Bashi M, Aliabad HAR, Mowlavi AA, et al. 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials. Solid State Nucl Mag. 2017;82-83:10–15. doi: 10.1016/j.ssnmr.2016.12.009
   Google Scholar
• Chun BJ, Lee SG, Choi JI, et al. Adsorption of carboxylate on calcium carbonate (10 1 4) surface: molecular simulation approach. Colloids Surf A Physicochem Eng Asp. 2015;474:9–17. doi: 10.1016/j.colsurfa.2015.03.003
   Web of Science ®Google Scholar
• Yeganegi S, Gholampour F. Simulation of methane adsorption and diffusion in a carbon nanotube channel. Chem Eng Sci. 2016;140:62–70. doi: 10.1016/j.ces.2015.10.007
   Web of Science ®Google Scholar
• Doner A, Solmaz R, Ocan M, et al. Experimental and theoretical studies of thiazoles as corrosion inhibitors for mild steel in sulphuric acid solution. Corros Sci. 2011;53:2902–2913. doi: 10.1016/j.corsci.2011.05.027
   Web of Science ®Google Scholar
• Sastri V, Perumareddi J. Molecular orbital theoretical studies of some organic corrosion inhibitors. Corrosion. 1997;53:617–622. doi: 10.5006/1.3290294
   Web of Science ®Google Scholar
• Dwyer DJ, Simmons GW, Wei RP. A study of the initial reaction of water vapor with Fe(001) surface. Surf Sci. 1977;64:617–632. doi: 10.1016/0039-6028(77)90066-8
   Web of Science ®Google Scholar
• Pauling L. The nature of the chemical bond. J Chem Phys. 1934;7:342–389.
   Google Scholar
• Editors of manual of practical chemistry, Manual of practical chemistry. Beijing: Science Press; 2001. p. 370–370.
   Google Scholar
• Hu J, Wang Y, Yu LJ, et al. An investigation of a combined thiourea and hexamethylenetetramine as inhibitors for corrosion of N80 in 15% HCl solution: electrochemical experiments and quantum chemical calculation. Int J Corros. 2015;2015:1–12. doi: 10.1155/2015/548031
   Google Scholar
• Lukovits I, Kálmán E, Zucchi F. Corrosion inhibitors-correlation between electronic structure and efficiency. Corrosion. 2001;57:3–8. doi: 10.5006/1.3290328
   Web of Science ®Google Scholar
• Costa LAF, Breyer HS, Rubim JC. Surface-enhanced Raman scattering (SERS) on copper electrodes in 1-n-butyl-3-methylimidazoliun tetrafluorbarate (BMI.BF4): the adsorption of benzotriazole (BTAH). Vib Spectrosc. 2010;54:103–106. doi: 10.1016/j.vibspec.2010.03.012
   Web of Science ®Google Scholar
• Gelman D, Starosvetsky D, Ein-Eli Y. Copper corrosion mitigation by binary inhibitor compositions of potassium sorbate and benzotriazole. Corros Sci. 2014;82:271–279. doi: 10.1016/j.corsci.2014.01.028
   Web of Science ®Google Scholar