Öz
Kaynakça
- 1. Kaya S, Tüzün B, Kaya C, Obot IB. Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study. Journal of the Taiwan Institute of Chemical Engineers. 2016; 58: 528-535.
- DOI: 10.1016/j.jtice.2015.06.009.
- 2. Obot IB, Obi-Egbedi NO, Adsorption properties and inhibition of mild steel corrosion in sulphuric acid solution by ketoconazole: experimental and theoretical investigation. Corrosion Science 2010; 52: 198-204.
- DOI: 10.1016/j.corsci.2009.09.002
- 3. Wazzan NA, Obot IB, Kaya S. Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1, 3, 4-thiadiazole and its 5-alkyl derivatives. Journal of Molecular Liquids. 2016; 221: 579-602.
- DOI: 10.1016/j.molliq.2016.06.011
- 4. Umoren SA, Obot IB. Polyvinylpyrollidone and polyacrylamide as corrosion inhibitors for mild steel in acidic medium. Surf. Rev. Lett. 2008; 15: 277–286.
- DOI: 10.1142/S0218625X08011366
- 5. Issa RM, Awad MK, Atlam FM. Quantumchemical studies on the inhibition of corrosion of copper surface by substituted uracils. Appl. Surf. Sci. 2008; 255: 2433–2441. DOI: 10.1016/j.apsusc.2008.07.155
- 6. Khaled KF. The inhibition of benzimidazole derivatives on corrosion of iron in 1 M HCl solutions. Electrochimica Acta. 2003; 48: 2493-2503.
- DOI: 10.1016/S0013-4686(03)00291-3
- 7. Parameswari K, Chitra S, Selvaraj A, Brindha S, Menaga M. Investigation of benzothiazole derivatives as corrosion inhibitors for mild steel." Portugaliae Electrochimica Acta. 2012; 30: 89-98 DOI: 10.4152/pea.201202089
- 8. Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., Academic Press, San Diego, 2002.
- 9. 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
- 10. Obot IB, Kaya S, Kaya C, Tüzün B, Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-dimensional Systems and Nanostructures. 2016; 80: 82-90. DOI: 10.1016/j.physe.2016.01.024
Theoretical Investigation of Corrosion Inhibition of Iron Metal by Some Benzothiazole Derivatives: A Monte Carlo Study
Öz
It is important to note that atomistic modeling and
simulations are becoming increasingly popular in the field of corrosion
inhibition of metal surfaces. In this work, we investigated the adsorption
properties and corrosion inhibition efficiencies of some benzothiazole
derivatives (ABT, TCHBT, TSCBT) against the corrosion of iron metal using molecular
dynamics simulation approach. It is important to note that adsorption and
binding energies calculated considering adsorption processes on Fe metal surface
of aforementioned inhibitor molecules are in good agreement with experimental
data reported earlier.
Anahtar Kelimeler
Molecular Modeling Monte Carlo Benzothiazole Metal Protection Corrosion Inhibitors
Kaynakça
- 1. Kaya S, Tüzün B, Kaya C, Obot IB. Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study. Journal of the Taiwan Institute of Chemical Engineers. 2016; 58: 528-535.
- DOI: 10.1016/j.jtice.2015.06.009.
- 2. Obot IB, Obi-Egbedi NO, Adsorption properties and inhibition of mild steel corrosion in sulphuric acid solution by ketoconazole: experimental and theoretical investigation. Corrosion Science 2010; 52: 198-204.
- DOI: 10.1016/j.corsci.2009.09.002
- 3. Wazzan NA, Obot IB, Kaya S. Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1, 3, 4-thiadiazole and its 5-alkyl derivatives. Journal of Molecular Liquids. 2016; 221: 579-602.
- DOI: 10.1016/j.molliq.2016.06.011
- 4. Umoren SA, Obot IB. Polyvinylpyrollidone and polyacrylamide as corrosion inhibitors for mild steel in acidic medium. Surf. Rev. Lett. 2008; 15: 277–286.
- DOI: 10.1142/S0218625X08011366
- 5. Issa RM, Awad MK, Atlam FM. Quantumchemical studies on the inhibition of corrosion of copper surface by substituted uracils. Appl. Surf. Sci. 2008; 255: 2433–2441. DOI: 10.1016/j.apsusc.2008.07.155
- 6. Khaled KF. The inhibition of benzimidazole derivatives on corrosion of iron in 1 M HCl solutions. Electrochimica Acta. 2003; 48: 2493-2503.
- DOI: 10.1016/S0013-4686(03)00291-3
- 7. Parameswari K, Chitra S, Selvaraj A, Brindha S, Menaga M. Investigation of benzothiazole derivatives as corrosion inhibitors for mild steel." Portugaliae Electrochimica Acta. 2012; 30: 89-98 DOI: 10.4152/pea.201202089
- 8. Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., Academic Press, San Diego, 2002.
- 9. 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
- 10. Obot IB, Kaya S, Kaya C, Tüzün B, Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-dimensional Systems and Nanostructures. 2016; 80: 82-90. DOI: 10.1016/j.physe.2016.01.024
Ayrıntılar
| Konular | Mühendislik, Kimya Mühendisliği |
|---|---|
| Bölüm | Makaleler |
| Yazarlar | |
| Yayımlanma Tarihi | 25 Nisan 2017 |
| Gönderilme Tarihi | 26 Ocak 2017 |
| Kabul Tarihi | 11 Nisan 2017 |
| Yayımlandığı Sayı | Yıl 2017 Cilt: 4 Sayı: 2 |
