Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study.
Corrosion
DFT calculations
Eco-friendly inhibitor
Molecular dynamics
Monte Carlo simulation
Radial distribution function (RDF)
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
28 Oct 2021
28 Oct 2021
Historique:
received:
20
08
2021
accepted:
15
10
2021
entrez:
29
10
2021
pubmed:
30
10
2021
medline:
30
10
2021
Statut:
epublish
Résumé
The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modeled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivatives with iron metal (Fe) was examined by DFT as a typical example of a corrosion prevention mechanism after the optimized molecular structures of these molecules were investigated. Structures, binding energies, Fikui's charge indicator, electron transfer, and chemical potential are all discussed. The presence of significant binding between the inhibitor and Fe metal is supported by analysis of the resultant complex. Then, in an acidic solution comprising 491 H
Identifiants
pubmed: 34713354
doi: 10.1007/s00894-021-04955-2
pii: 10.1007/s00894-021-04955-2
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
331Informations de copyright
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
Références
Ayati NS, Khandandel S, Momeni M, Moayed MH, Davoodi A, Rahimizadeh M (2011) Inhibitive effect of synthesized 2-(3-pyridyl)-3,4-dihydro-4-quinazolinone as a corrosion inhibitor for mild steel in hydrochloric acid. Mater Chem Phys 126(3):873–879. https://doi.org/10.1016/j.matchemphys.2010.12.023
doi: 10.1016/j.matchemphys.2010.12.023
Uhlig HH, Revie RW (1985) Corrosion and corrosion control: an introduction to corrosion science and engineering, 4th edn. https://doi.org/10.1002/9780470277270
Khan G, Newaz KMS, Basirun WJ, Ali HBM, Faraj FL, Khan GM (2015) Application of natural product extracts as green corrosion inhibitors for metals and alloys in acid pickling processes- a review, (1988). Int J Electrochem Sci 10(8):6120–6134
Tadros AB, Abdd-El-Nabey BA (1988) Short communication Inhibition of the acid corrosion of steel by 4-amino-3-hydrazino-5-thio-1, 2, 4-triazoles. J Electroanal Chem Interf Electrochem 246:433–439
doi: 10.1016/0022-0728(88)80178-5
Şafak S, Duran B, Yurt A, Türkoĝlu G (2012) Schiff bases as corrosion inhibitor for aluminium in HCl solution. Corros Sci 54(1):251–259. https://doi.org/10.1016/j.corsci.2011.09.026
doi: 10.1016/j.corsci.2011.09.026
Zhang Q, Gao Z, Xu F, Zou X (2011) Adsorption and corrosion inhibitive properties of gemini surfactants in the series of hexanediyl-1,6-bis-(diethyl alkyl ammonium bromide) on aluminium in hydrochloric acid solution. Colloids Surfaces A Physicochem Eng Asp 380(1–3):191–200. https://doi.org/10.1016/j.colsurfa.2011.02.035
doi: 10.1016/j.colsurfa.2011.02.035
Amar H, Tounsi A, Makayssi A, Derja A, Benzakour J, Outzourhit A (2007) Corrosion inhibition of Armco iron by 2-mercaptobenzimidazole in sodium chloride 3% media. Corros Sci 49(7):2936–2945. https://doi.org/10.1016/j.corsci.2007.01.010
doi: 10.1016/j.corsci.2007.01.010
Rani BEA, Basu BBJ (2012) Green inhibitors for corrosion protection of metals and alloys: an overview. Int J Corros 20(i):201. https://doi.org/10.1155/2012/380217
doi: 10.1155/2012/380217
Evans UR, King CV (1961) The corrosion and oxidation of metals. J Electrochem Soc 108(4):94C. https://doi.org/10.1149/1.2428098
doi: 10.1149/1.2428098
Bockris JO, Green M, Swinkels DAJ (1964) Adsorption of naphthalene on solid metal electrodes. J Electrochem Soc 111(6):743. https://doi.org/10.1149/1.2426223
doi: 10.1149/1.2426223
Quraishi MA, Chauhan DS, Ansari FA (2021) Development of environmentally benign corrosion inhibitors for organic acid environments for oil-gas industry. J Mol Liq 329(February):115514. https://doi.org/10.1016/j.molliq.2021.115514
doi: 10.1016/j.molliq.2021.115514
Frisch DJFMJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich A, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ort JV (2016) Gaussian 09, Revision A.02. Gaussian Inc, Wallingford CT
Xia G et al (2015) Synergic effect of methyl acrylate and N-cetylpyridinium bromide in N-cetyl-3-(2-methoxycarbonylvinyl)pyridinium bromide molecule for X70 steel protection. Corros Sci 94:224–236. https://doi.org/10.1016/j.corsci.2015.02.005
doi: 10.1016/j.corsci.2015.02.005
El Idrissi M, Eşme A, Hakmaoui Y, Ríos-Gutiérrez M, Ouled Aitouna A, Salah M, Zeroual A, Domingo LR (2021) Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinylbenzene in [3+2] cycloaddition reactions. J Mol Graph Model 102:1–12. https://doi.org/10.1016/j.jmgm.2020.107760
doi: 10.1016/j.jmgm.2020.107760
El Idrissi M, El Ghozlani M, Eşme A, Ríos-GutiérrezM OuledAitouna A, Salah M, El Alaoui ElAbdallaoui H, Zeroual A, Mazoir N, Domingo LR (2021) Mpro-SARS-CoV-2 inhibitors and various chemicalreactivity of 1-bromo- and 1-chloro-4-vinylbenzene in [3 + 2] cycloaddition reactions. Organics 2(1):1–16. https://doi.org/10.3390/org2010001
doi: 10.3390/org2010001
Neese F et al (2014) ORCA 3.0.1 manual. Chemical applications carried out by local pair natural orbitalbased coupled-cluster methods. Chem Soc Rev 43:5032–5041. https://doi.org/10.1039/C4CS00050A
doi: 10.1039/C4CS00050A
pubmed: 24676339
Cao Z, Tang Y, Cang H, Xu J, Lu G, Jing W (2014) Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: theoretical studies. Corros Sci 83:292–298. https://doi.org/10.1016/j.corsci.2014.02.025
doi: 10.1016/j.corsci.2014.02.025
Pearson RG (1988) Absolute electronegativity and hardness: application to inorganic chemistry. Inorg Chem 27(4):734–740. https://doi.org/10.1021/ic00277a030
doi: 10.1021/ic00277a030
Akkermans RLC, Spenley NA, Robertson SH (2013) Monte carlo methods in materials studio. Mol Simul 39(14–15):1153–1164. https://doi.org/10.1080/08927022.2013.843775 (Taylor & Francis)
doi: 10.1080/08927022.2013.843775
Salarvand Z, Amirnasr M, Talebian M, Raeissi K, Meghdadi S (2017) Enhanced corrosion resistance of mild steel in 1 M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies, vol 114. Elsevier Ltd
Sun H (1998) Compass: an ab initio force-field optimized for condensed-phase applications - overview with details on alkane and benzene compounds. J Phys Chem B 102(38):7338–7364. https://doi.org/10.1021/jp980939v
doi: 10.1021/jp980939v
Saha SK, Dutta A, Ghosh P, Sukul D, Banerjee P (2016) Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach. Phys Chem Chem Phys 18(27):17898–17911. https://doi.org/10.1039/c6cp01993e
doi: 10.1039/c6cp01993e
pubmed: 27315235
Saha SK, Dutta A, Ghosh P, Sukul D, Banerjee P (2015) Adsorption and corrosion inhibition effect of schiff base molecules on the mild steel surface in 1 M HCL medium: a combined experimental and theoretical approach. Phys Chem Chem Phys 17(8):5679–5690. https://doi.org/10.1039/c4cp05614k
doi: 10.1039/c4cp05614k
pubmed: 25623363
Louadi YE et al (2017) Theoretical and experimental studies on the corrosion inhibition potentials of two tetrakis pyrazole derivatives for mild steel in 1.0 M HCl. Port Electrochim Acta 35(3):159–178. https://doi.org/10.4152/pea.201703159
doi: 10.4152/pea.201703159
Olasunkanmi LO, Obot IB, Kabanda MM, Ebenso EE (2015) Some quinoxalin-6-yl derivatives as corrosion inhibitors for mild steel in hydrochloric acid: experimental and theoretical studies. J Phys Chem C 119(28):16004–16019. https://doi.org/10.1021/acs.jpcc.5b03285
doi: 10.1021/acs.jpcc.5b03285
Laabaissi T et al (2019) Benzodiazepine derivatives as corrosion inhibitors of carbon steel in HCl media: electrochemical and theoretical studies. Prot Met Phys Chem Surfaces 55(5):986–1000. https://doi.org/10.1134/S2070205119050149
doi: 10.1134/S2070205119050149
Contreras RR, Fuentealba P, Galvan M, Perez P (1999) A direct evaluation of regional Fukui functions in molecules. Chem Phys Lett 304(5–6):405–413. https://doi.org/10.1016/S0009-2614(99)00325-5
doi: 10.1016/S0009-2614(99)00325-5
Rahmani H et al (2019) Corrosion assessement of mild steel in acid environment using novel triazole derivative as a anti-corrosion agent: a combined experimental and quantum chemical study. Chem Data Collect 24:100302. https://doi.org/10.1016/j.cdc.2019.100302
doi: 10.1016/j.cdc.2019.100302
Hsissou R et al (2019) Experimental, DFT and molecular dynamics simulation on the inhibition performance of the DGDCBA epoxy polymer against the corrosion of the E24 carbon steel in 1.0 M HCl solution. J Mol Struct 1182:340–351. https://doi.org/10.1016/j.molstruc.2018.12.030
doi: 10.1016/j.molstruc.2018.12.030
Guo L, Bassey I, Zheng X, Qiang Y (2017) Journal of Colloid and Interface Science Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion : a combined DFT and molecular dynamics investigation. J Colloid Interface Sci 506:478–485. https://doi.org/10.1016/j.jcis.2017.07.082
doi: 10.1016/j.jcis.2017.07.082
pubmed: 28755643