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Öğe A triazolopyrimidine derivative as corrosion inhibitor for mild steel in HCl solution(American Institute of Physics Inc., 2020) Guo, Lei; Yu, Rongrong; Zhao, Jinling; Kaya, Savaş; Tan, Jianhong; El Bakri, YounessThe inhibition effect of a triazolopyrimidine derivative, i.e., 6-hydroxy-5-phenyl-5,6-dihydro-[1,2,4]tria zolo[4,3-a]pyrimidin-7(8H)-one (HPDTP), against the corrosion of mild steel in 1 M HCl solution was investigated by electrochemical test. We find that the inhibition efficiency increases with inhibitor concentration and it attains an efficiency of more than 90% at 10-3 M. Polarization curves show that HPDTP is a mix-type inhibitor. Changes in impedance parameters were indicative of adsorption of HPDTP on the steel surface, leading to the formation of a protective film. Our findings will contribute to the development and application of novel corrosion inhibitors. © 2020 Author(s).Öğe Aminoantipyrine derivatives as a novel eco-friendly corrosion inhibitors for P110 steel in simulating acidizing environment: Experimental and computational studies(Elsevier Sci Ltd, 2020) Singh, Ambrish; Ansari, K. R.; Quraishi, M. A.; Kaya, Savas; Guo, LeiThe present paper deals with the synthesis and corrosion inhibition evaluation of aminoantipyrine (AAPs) derivatives on P110 steel in 15% hydrochloric acid solution using standard techniques such as weight loss, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). The predicted toxicity (LD50) values are 1482 mg/kg (AAP-1) and 1380 mg/kg (AAP-2). AAPs are effective corrosion inhibitors giving inhibition efficiency of 95% (AAP-1) at only 400 mg/L concentration. Adsorption of AAPs on the P110 steel surface involves both physical and chemical interactions. The EIS results suggest an increased value of charge transfer resistance with increasing AAPs concentration. PDP result reveals that AAP's are mixed type inhibitors with anodic predominance. SEM, AFM, contact angle and XPS spectra, confirmed the presence of adsorbed inhibitor film. DFT study confirms the participation of both neutral and protonated forms in the corrosion inhibition process. The interaction of AAPs with P110 steel was analyzed by MD simulation that includes the calculation of adsorption energy, RDF, diffusion coefficients, and fractional free volume.Öğe Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidicmedium: Gravimetric, electrochemical, DFT andmolecular dynamics simulation investigations(Elsevier, 2020) Douche, Dhaybia; Elmsellem, Hicham; Anouar, El Hassane; Guo, Lei; Hafez, Baraa; Tuzun, Burak; El Louzi, AhmedThe anti-corrosion potency of three synthesized 8-hydroxyquinoline derivatives, namely 5-(azidomethyl)-7-(morpholinomethyl)quinolin-8-ol (HM1), 2-(8-hydroxy-7-(morpholinomethyl)quinolin-5-yl)acetonitrile (HM2), 5-(azidomethyl)-7-(piperidin-1-ylmethyl)quinolin-8-ol (HM3) in hydrochloric acid for mild steel was investigated using weight loss and electrochemical techniques. Potentiodynamic polarization (PDP) data reveal that all three compounds were cathodic inhibitors, with HM3 presentation significant mixed-type effect at high inhibitor concentrations (10(-3) M). Electrochemical impedance spectroscopy (EIS) data reveal better adsorption of compounds species on MS surface at increased inhibitor concentrations with HM1, HM2 and HM3 reaching a maximum efficiency of 90, 89 and 88%. The three compounds HM1, HM2 and HM3 were inclined towards the Langmuir adsorption-isotherm by spontaneous chemical-physical adsorptions of inhibitors on the mild steel surface. The correlation between the electronic properties and inhibition efficacies of the tilted inhibitors was determined by using simple linear regression technique. Electronic properties were calculated for neutral and protonated forms in a polarizable continuum model using the DFT method at the B3LYP/6-311 + G (d, p) level of theory. The active adsorbed sites of HM1-HM3 on the metal surface were determined by analyzing their corresponding electrostatic surface potentials (ESP). Furthermore, molecular dynamics simulations have been performed to illustrate the most conceivable adsorption configuration between the inhibitors and metal surface. (C) 2020 Published by Elsevier B.V.Öğe Anticorrosion potential of domperidone on copper in different concentration of hydrochloric acid solution(TAYLOR & FRANCIS LTD, 2018) Zhou, Yang; Guo, Lei; Zhao, Zhiheng; Zheng, Sisi; Xu, Yue; Xiang, Bin; Kaya, SavasThe inhibition performance of domperidone on the corrosion of copper in different concentration of HCl solution has been investigated by electrochemical, weight loss, and surface analysis, and theoretical calculation methods. Results indicate that domperidone was found to be an effective inhibitor with the inhibition efficiency as high as 98.5% when the HCl concentration was 0.01M, and the corrosion rate of copper increased with the increment of HCl concentration from 0.001 to 1M. The potentiodynamic polarization results revealed that domperidone can be seen as a mixed type inhibitor when the HCl concentration was high (1 and 0.1M), while it acted as a cathodic inhibitor for copper at low HCl concentrations (0.01 and 0.001M). The potentiodynamic polarization results revealed that domperidone can be seen as mixed-type or cathodic inhibitor as the HCl concentration changes. Scanning electron microscopy studies indicated the formation of protective films of inhibitor molecule on copper surface. Besides, density functional theory-based quantum chemical calculations and molecular dynamics simulations showed the electronic structure of domperidone and its optimized adsorption configuration on copper surface, which could account for the experimental findings.Öğe Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study(FRONTIERS MEDIA SA, 2018) Guo, Lei; Safi, Zaki S.; Kaya, Savas; Shi, Wei; Tuzun, Burak; Altunay, Nail; Kaya, CemalIt is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as E-HOMO, E-LUMO, ionization energy (I), electron affinity (A), HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed. The adsorption behaviors of considered thiophene derivatives on Fe(110) surface were investigated using molecular dynamics simulation approach. To determine the most active corrosion inhibitor among studied thiophene derivatives, we used the principle component analysis (PCA) and agglomerative hierarchical cluster analysis (AHCA). Accordingly, all data obtained using various theoretical calculation techniques are consistent with experiments.Öğe Chemical Reactivity: Volume 1: Theories and Principles(Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, LeiThe growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes. Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. © 2023 Elsevier Inc. All rights reserved.Öğe Chemical Reactivity: Volume 2: Approaches and Applications(Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, LeiThe growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity. Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. © 2023 Elsevier Inc. All rights reserved.Öğe Computational methods used in corrosion inhibition research(Elsevier, 2022) Kaya, Savaş; Ikot, Akpan N.; Kumar, Ashish; Şimşek, Selçuk; Zhu, Mengyue; Guo, LeiThe one of the main aims of theoretical and computational chemists and physicists is to develop new theories, theorems, electronic structure principles, chemical approaches and guiding rules to analyze the chemical behaviors of chemical species under certain conditions. The most important theory for the chemical reactivity analysis is density functional theory (DFT) introduced by especially Prof Kohn. Conceptual density functional theory (CDFT) is one of the useful branches of DFT and proposes to predict the chemical reactivity via simple and useful equations and electronic structure studies. CDFT based electronic structure principles like maximum hardness, minimum polarizability, and minimum electrophilicity principles are quite successful in the estimation of corrosion inhibition efficiencies of the molecules. The data obtained in the light of molecular dynamic and Monte Carlo simulations, as well as first-principles calculations provide remarkable information about the adsorption characteristics of inhibitor molecules. In this chapter, computational methods used in corrosion inhibition studies are presented as detailed. The chapter will be helpful for corrosion scientists using computational tools. © 2022 Elsevier Inc. All rights reserved.Öğe A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron(ELSEVIER SCIENCE BV, 2017) Erdogan, Saban; Safi, Zaki S.; Kaya, Savas; Isin, Dilara Ozbakir; Guo, Lei; Kaya, CemalIn this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly1)-1,4-dihydroquinoline-3-carbonitrile (Q2), 2-amino-7-hydroxy-4-(4-methoxypheny1)-1,4-dihydroquinoline-3-carbonitrile) (Q3) and 2-amino-4-(4-(dimethylamino)pheny1)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (Q4) on the corrosion of iron were investigated using quantum chemical and molecular dynamics simulation approaches. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), electronegativity (chi), chemical potential (mu), electrophilicity (omega), nucleophilicity (epsilon), electrons transferred from inhibitors to metal surface (Delta N), initial molecule-metal interaction energy (Delta Psi), total electronic energy (E), the energy change during electronic back-donation process (Delta Eb-d). The adsorption behaviors of studied compounds on Fe (110) surface were investigated with the help of molecular dynamics simulation approach. The binding energies calculated on Fe (110) surface of mentioned quinoline derivatives followed the order: Q4 > Q3 > Q2 > Q1. It should be noted that the results obtained in the study are in good agreement with experimental inhibition efficiency results earlier reported. (C) 2017 Elsevier B.V. All rights reserved.Öğe Corrosion control of mild steel in 0.1 M H2SO4 solution by benzimidazole and its derivatives: an experimental and theoretical study(ROYAL SOC CHEMISTRY, 2017) Zhou, Yang; Guo, Lei; Zhang, Shengtao; Kaya, Savas; Luo, Xiaofang; Xiang, BinThe corrosion inhibition performances of four imidazolium-based corrosion inhibitors on mild steel in acidic medium, namely benzimidazole (BI), 2-aminobenzimidazole (ABI), 2-phenylbenzimidazole (PBI), and omeprazole (OP) were investigated in this work. The experimental results confirmed by electrochemical measurements and a scanning electron microscopy study show that OP may exhibit the best inhibitive performance among the four compounds for mild steel in sulfuric acid solution. Furthermore, quantum chemical calculations of density function theory (DFT) and molecular dynamics (MD) simulations were applied to theoretically determine the relationship between molecular structure and inhibition efficiency. OP shows the highest reaction activity among the four molecules. The binding energies of the corrosion inhibitor molecules and iron surface follow the order of OP > PBI > ABI > BI, which agrees well with the experimental findings.Öğe Corrosion inhibition, surface adsorption and computational studies of Momordica charantia extract: a sustainable and green approach(Springer International Publishing Ag, 2021) Haldhar, Rajesh; Prasad, Dwarika; Kamboj, Divya; Kaya, Savas; Dagdag, Omar; Guo, LeiThe aerial parts extract of Momordica charantia plant were used for the corrosion resistance of carbon steel in the acidic medium (0.5 M H2SO4) utilizing weight loss method, Tafel and Electrochemical Impedance Spectroscopy. The state of mixed inhibitor adsorption on the carbon steel surface is shown by potentiodynamic polarization. M. charantia achieved the extraordinary inhibition efficiency of 93.51% at 500 mg/L of inhibitor concentration. Scanning electron microscopy and atomic force microscopy were used to know about the thin layer which was formed on the surface of carbon steel for its protection from corrosion and the adsorption of inhibitor was shown by UV-vis. spectroscopic technique. Fourier Transform Infrared Spectroscopy technique confirmed the existence of functional groups and the heteroatoms exhibit in the inhibitor. Adsorbance by the inhibitory molecules on the carbon steel surface followed the Langmuir adsorption isotherm. Hypothetical investigations (computational) showed a very valuable report. All acquired outcomes ensure that M. charantia extract can procedure an effectual preventing layer and restrict the corrosion procedure.Öğe Cyclotriphosphazene based dendrimeric epoxy resin as an anti-corrosive material for copper in 3% NaCl: Experimental and computational demonstrations(Elsevier, 2020) Dagdag, O.; El Harfi, A.; Safi, Zaki; Guo, Lei; Kaya, Savas; Verma, Chandrabhan; Ebenso, E. E.Present study deals with the synthesis, characterization and corrosion inhibition effect of a hexafunctional cyclotriphosphazene derivative, namely 2,2,4,4,6,6-hexakis(oxiran-2-ylmethoxy)-1,3,5,2 delta, 4 delta,6 delta-triazatriphosphinine(HPGCP)for copper in 3 wt% NaCl medium. The synthesized HPGCP was characterized using numerous spectral techniques such as H-1, C-13, P-31 NMR (Nuclear magnetic resonance) and Fouriertransform infrared spectroscopy (FT-IR) methods. Anti-corrosive effect of the HPGCP was measured using electrochemical and computational methods. Results showed that HPGCP exhibited highest protection efficiency of 95% at as low as 10(-3) M concentration. Polarization studies showed that HPGCP acted as mixed type inhibitor and its adsorption obeyed the Langmuir adsorption isotherm model. Density Functional Theory (DFT) based computational studies demonstrate that HPGCP interacts with copper surface using donor-acceptor interactions inwhich three nitrogen atoms and six p-electrons of the cyclotriphosphazene ring play significant role in metalinhibitor interactions. Molecular dynamic (MD) simulations study demonstrated that HPGCP spontaneously interacts withmetallic surface using its electron rich centers and acquires the planar orientation. Experimental results were well corroborated with the computational results. (C) 2020 Elsevier B.V. All rights reserved.Öğe Decyltriphenylphosphonium bromide containing hydrophobic alkyl-chain as a potential corrosion inhibitor for mild steel in sulfuric acid: Theoretical and experimental studies(Elsevier, 2021) Goyal, Madhusudan; Vashisht, Hemlata; Alrefaee, Salhah Hamed; Jain, Reena; Kumar, Sudershan; Kaya, Savas; Guo, LeiA triphenylphosphonium based ionic liquid containing a long hydrophobic alkyl-chain (designated as DTPPB) was evaluated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H2SO4 solution. Inhibition efficiency and adsorption behavior of DTPPB was determined by performing the experimental analyses were carried out at the different concentration and temperature. Corrosion inhibition effectiveness of DTPPB was determined experimentally using electrochemical and surface analyses (SEM-EDX and AFM). Polarization studies showed that DTPPB acted as a mixed-type inhibitor. Inhibition effectiveness of DTPPB increases with increasing its concentration. The potentiostatic polarization study revealed that passivation was perceived at lower DTPPB concentrations. The Nyquist plot of impedance is expressed mainly as a depressed capacitive loop with different concentrations. Self-organization of the chains and tail groups to form a coherent hydrophobic film that serves as a barrier for the transport of water, oxygen, and corrosive ions to the metal surface. In addition to the electrochemical studies, surface morphology analyses provided strong evidence for the existence of inhibitor film over the MS surface and their results were supported by the computational data. (C) 2021 Published by Elsevier B.V.Öğe Development process for eco-friendly corrosion inhibitors(Elsevier, 2022) Rbaa, Mohamed; Galai, Mouhsine; Dagdag, Omar; Guo, Lei; Tüzün, Burak; Berdimurodov, Elyor; Zarrouk, AbdelkaderCurrently, the eco-friendly corrosion inhibitors are widely used to protect the metallic materials from the corrosion destruction. The eco-friendly corrosion inhibitors are biodegradable, low toxic, low volatile, low cost, good water soluble, good adsorbent, and do not contain heavy metals or other toxic compounds. The plant extracts and natural substances are suggested as an eco-friendly corrosion inhibitors in the various corrosion medium. The corrosion of steel, copper, magnesium, aluminum and other metal based metallic materials in the aggressive acidic, alkaline, saline and other corrosion medium are efficiently protect with the presence of eco-friendly corrosion inhibitors. The cost in the synthesizing natural inhibitors is very low and syntheses processes are environmental friendly. This make eco-friendly corrosion inhibitors become more efficient as an economically and environmentally. In this chapter, the development process for eco-friendly corrosion inhibitors, their advantages and their inconveniences are discussed and reviewed. © 2022 Elsevier Inc. All rights reserved.Öğe Effect of an imidazole-based ionic liquid as anti-corrosion additive on the performance of Al-air batteries(Elsevier Science Sa, 2023) Guo, Lei; Zhang, Qiao; Huang, Yue; Zheng, Xingwen; Zhang, Renhui; Shi, Wei; Obot, Ime BasseyAl-air batteries (AABs) have been regarded as a promising new energy source. However, the self-corrosion of Al anode leads to a loss of battery capacity and a decrease in battery life, limiting its commercial applications. Herein, we introduced an imidazole-based ionic liquid, namely, 1-hexadecyl-3-methylimidazolium hexafluorophosphate (HMIH), as electrolyte additive for alkaline AABs. The inhibition effect was evaluated by hydrogen evolution experiment, electrochemical tests, surface analysis, and theoretical calculations. The findings show that the AABs with this HMIM-containing electrolyte demonstrated well-suppressed self-corrosion and enhanced electrochemical performance. HMIH appears to reside at the interface and suppress the detrimental side reactions. After adding 4 mM HMIH, the Al anode's utilization increased from 34.7% to 71.4%, the specific capacity density increased from 1034 mAh g-1 to 2128 mAh g-1, and the energy density increased from 1220 Wh kg-1 to 2554 Wh kg-1, which is helpful in reducing the waste of Al resources. This work provides a promising modulation strategy for high-performing Al anodes and can greatly promote the commercial development of AABs.Öğe Electrochemical and Computational Investigations on the Corrosion Inhibition of X65 Steel by 2-Phenylbenzimidazole in H2SO4 Solution(Esg, 2020) Tan, Jianhong; Guo, Lei; Wu, Dan; Duan, Xuejing; Leng, Senlin; Obot, Ime Bassey; Kaya, SavasIn this work, we studied 2-phenylbenzimidazole (PBI) as a corrosion inhibitor for X65 steel in H2SO4 medium. The inhibition performance of PBI for X65 steel were studied using weight loss, electrochemical experiments, surface analysis and computational modelings. The results indicate that PBI has a superior anti-corrosion performance and belongs to modest cathodic-type corrosion inhibitor. The adsorption behavior of PBI molecule on steel conforms to Langmuir adsorption model. The adsorption type is a combination of physical and chemical adsorption. SEM morphology analysis can prove inhibition performance of PBI. DFT calculation and molecular dynamics simulations have revealed active adsorption sites and adsorption configuration of PBI molecule on Fe substrate.Öğe Electrochemical and Computational Studies on the Corrosion Inhibition of Mild Steel by 1-Hexadecyl-3-methylimidazolium Bromide in HCl Medium(Esg, 2020) Tan, Jianhong; Guo, Lei; Wu, Dan; Wang, Shanfei; Yu, Rongrong; Zhang, Fan; Kaya, SavasAn imidazolium-based ionic liquid, i.e., 1-Hexadecyl-3-methylimidazolium Bromide (HMIBr), was investigated as a corrosion inhibitor candidate for mild steel in 1 M HCl medium using combined electrochemical and molecular simulation methods. Potentiodynamic polarization results show that HMIBr is a mixed-type inhibitor and suppresses the corrosion process effectively at optimum concentration 10(-3) M with 96.9% inhibition efficiency. Electrochemical impedance spectroscopy (EIS) analysis indicated an increase in the charge transfer resistance with enhance of inhibitor concentration, and confirmed the adsorption of HMIBr on the iron surface. Moreover, density functional theory (DFT) calculations, Monte Carlo as well as molecular dynamics simulations were employed to obtain further insights into the antiseptic mechanism. Our findings have important guiding significance for understanding the corrosion inhibition mechanism and designing new ionic liquid-based inhibitor molecules.Öğe Electrochemical and surface investigations of N, S codoped carbon dots as effective corrosion inhibitor for mild steel in acidic solution(Elsevier, 2024) Guo, Lei; Zhu, Lei; Kaya, Savas; Sun, Rui; Ritacca, Alessandra Gilda; Wang, Kai; Chang, JunMild steel is a versatile, inexpensive, highly flexible, and easily weldable material widely used in construction, pipelines, transportation, shipping, and other industries. However, it is also extremely susceptible to corrosion processes under the influence of weather phenomena, posing a significant threat to society and human health. In this work, we investigated the corrosion inhibition capacity of a new type of N, S codoped carbon dots (N, S-CDs) on Q235 carbon steel in the acidic medium. The goal product was synthesized by hydrothermal method using ophenylenediamine and amidinothiourea as precursors. Combined with electrochemistry, Fourier transform infrared (FTIR) spectroscopy, scanning electrochemical microscopy (SECM), and theoretical calculations, the inhibition properties of N, S-CDs on Q235 carbon steel in HCl solution were evaluated. The potentiodynamic polarization (PDP) curves and electrochemical impedance spectroscopy (EIS) results indicated that the corrosion inhibition efficiency reached 90.3 % and 92.4% at 100 mg/L concentration, respectively. Indeed, the presence of N, S-CDs reduced the electric double-layer capacitance, increased the thickness of the adsorption film on the carbon steel surface, and reduced the corrosion current density, resulting in a delay of corrosion. X-ray photoelectron spectroscopy (XPS) analysis and surface characterization confirmed the successful doping of N, S and the formation of adsorption films, the Langmuir adsorption isotherm also confirmed the superior inhibition of N, S-CDs on the surface of Q235 carbon steel through physical and chemical adsorption mechanisms. At the same time, quantum chemical calculations and molecular dynamics (MD) simulations revealed its inhibition mechanism at the molecular/atomic level.Öğe Enhancement corrosion resistance of mild steel in 15% HCl solution by a novel bio-based polyurethane for oil well acidizing(Elsevier Science Inc, 2022) Rahimi, Alireza; Abdouss, Majid; Farhadian, Abdolreza; Guo, Lei; Kaya, Savas; Neshati, JaberA novel thermally stable inhibitor was developed based on citric acid and glucose (CAGCI) to inhibit the corrosion of mild steel (MS) in simulated acidic oilfield water for oil well acidizing. All electrochemical measurements were performed in a temperature range of 293-363 K to evaluate the inhibition power of CAGCI. The results of electrochemical tests clearly revealed that CAGCI effectively inhibited MS corrosion via a mixed-type mechanism and 77 x 10-4 M of the inhibitor provided the highest inhibition efficiency of 90%, 93.6%, 93.7%, and 89.9% at 293 K, 313 K, 333 K, and 363 K, respectively. In addition, CAGCI provided a total polarization resistance of 416.7 O cm(2) for MS at 293 K and decreased the corrosion rate of the metal 7.6 times compared to blank at 363 K. Moreover, the UV-visible results demonstrated the formation of the Fe2+-CAGCI complex and the results of the surface analysis confirmed the presence of a protective film of CAGCI molecules on the MS surface. Finally, the experimental outcomes were well complemented by results obtained from density-functional study and molecular dynamics (MD) simulation. According to quantum calculations, citric acid and aromatic rings in the structure of CAGCI played the main role in electron exchanges with the MS surface. The results of the MD simulation were also con-firmed that a hydrophobic barrier can be formed by CAGCI molecules on the MS surface with a parallel adsorption configuration. (C) 2022 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.Öğe Epoxy prepolymer as a novel anti-corrosive material for carbon steel in acidic solution: Electrochemical, surface and computational studies(Elsevier, 2020) Dagdag, O.; Safi, Zaki; Erramli, H.; Wazzan, Nuha; Guo, Lei; Verma, Chandrabhan; Ebenso, E. E.Atetra-functional aromatic epoxy prepolymer namely, 4, 4'-(ethane-1, 2-diyl) bis (N, N-bis (oxiran-2-ylmethyl) aniline) (AA1) was synthesized as evaluated corrosion inhibitor for carbon steel. TheAA1 was characterized using H-1 NMR and FT-IR methods. The anti-corrosive property of AA1 for carbon steel corrosion in 1M HCl solution was evaluated using several experimental and computational techniques. The AA1 showed highest efficiency of 96.5 % at 10(-3)M concentration. PDP study suggested that AA1 behaves slight anodic predominance and its adsorption of the AA1 obeyed the Langmuir adsorption isotherm model. DFT study conducted in neutral as well as protonated forms suggested that AA1 acts as efficient anti-corrosive material under both the conditions and its adsorption mainly takes place through polar heteroatoms (N and O) and two aromatic rings as HOMO and LUMO are mainly localized over the center part of the AA1 molecule. MDS suggested that AA1 adsorbs using its flat orientation and its adsorption decreases with rise in temperature. Adsorption energies were in negative indicating that AA1 adsorption occurs spontaneously as all studied temperatures.
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