Protection of Metals and Physical Chemistry of Surfaces最新文献

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Theoretical Study to Evaluate Experimental Corrosion Inhibition of Ammonium Salt Derivatives for Mild Steel in Acidic Solution 评估铵盐衍生物在酸性溶液中对低碳钢腐蚀抑制实验的理论研究
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701673
Mehdi Salih Shihab, Nasreen Raheem Jber, Mariam Sadoon Mohsin
{"title":"Theoretical Study to Evaluate Experimental Corrosion Inhibition of Ammonium Salt Derivatives for Mild Steel in Acidic Solution","authors":"Mehdi Salih Shihab,&nbsp;Nasreen Raheem Jber,&nbsp;Mariam Sadoon Mohsin","doi":"10.1134/S2070205124701673","DOIUrl":"10.1134/S2070205124701673","url":null,"abstract":"<p>Some new organic triethylammonium salts, with names: triethylammonium 4-((4-(aminomethyl)phenyl)amino)-4-oxobut-2-enoate (B4); triethylammonium5-((4-(aminomethyl)phenyl)amino)-5-oxopentanoate (B5); and triethylammonium 4-((4-(aminomethyl)phenyl)amino)-4-oxobutanoate (B6) were synthesized and identified successfully. They were applied as corrosion organic inhibitors for mild steel in acidic environment. The new organic triethylammonium salts were tested in 1M sulfuric acid for 24 h at room temperature by applying the weight loss measurements. The high efficiency of inhibition values of all triethylammonium salts (B4, B5 &amp; B6) were revealed at the maximum organic triethylammonium salts concentrations. The decreasing of corrosion rates of mild steel were associated with increasing the concentration of organic inhibitors (B4-B6), as well as, the increasing with coverage surface degree. The adsorption free energy values were explained the effects of physisorption for organic salts (B4, B5, and B6). The correlation between experimental results and theoretical data was considered via semi-empirical molecular orbital calculations for the three studied inhibitors. Theoretical calculations were used to understand the nature of interaction among organic corrosion inhibitor molecules and the metal surface of the mild steel.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"320 - 332"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Effect of Water-Soluble Tetrasulfophthalocyanine on Physicochemical Physicomechanical Properties of Polyacrylate Films and Films and Coatings of Different Elasticity 水溶性四硫化酞菁对不同弹性聚丙烯酸酯薄膜及薄膜和涂层的物理化学物理机械性能的影响
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701557
T. R. Aslamazova, A. A. Averin, V. A. Kotenev, N. Yu. Lomovskaya
{"title":"The Effect of Water-Soluble Tetrasulfophthalocyanine on Physicochemical Physicomechanical Properties of Polyacrylate Films and Films and Coatings of Different Elasticity","authors":"T. R. Aslamazova,&nbsp;A. A. Averin,&nbsp;V. A. Kotenev,&nbsp;N. Yu. Lomovskaya","doi":"10.1134/S2070205124701557","DOIUrl":"10.1134/S2070205124701557","url":null,"abstract":"<p>A comparison was made of the physicochemical and physicomechanical properties of films and coatings based on latex polyacrylates before and after their modification water-soluble tetrasodium salt of copper–phthalocyanine–tetrasulfonic acid. Using atomic-force microscopy methods, Raman spectroscopy and thermogravimetry showed that phthalocyanine is localized on the surface of latex particles in the interparticle regions of films and coatings due to interaction between phthalocyanine and polyacrylate. Using the method of dynamic mechanical relaxation spectroscopy, an increase in the intensity of α-relaxation was established upon modification of polymer films as a result of disruption of the relaxation homogeneity of the polymer material. Adhesion of unmodified and modified polymers to a metal substrate causes a decrease in the intensity of α-relaxation and frequency of the oscillatory process. Modification of the polymer and its adhesion to the substrate are accompanied by a decrease in its elasticity.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"138 - 147"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optimization of Laser Remelting Process for Copper Surface Quality 优化激光重熔工艺以提高铜表面质量
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701569
Hengzheng Li, Yang Chen, Shuai Chen, Zichen Tao, Guang Zhu
{"title":"Optimization of Laser Remelting Process for Copper Surface Quality","authors":"Hengzheng Li,&nbsp;Yang Chen,&nbsp;Shuai Chen,&nbsp;Zichen Tao,&nbsp;Guang Zhu","doi":"10.1134/S2070205124701569","DOIUrl":"10.1134/S2070205124701569","url":null,"abstract":"<p>In order to improve the surface quality of copper after laser surface remelting, this article takes laser frequency, pulse width and current as the research objects, and uses scanning electron microscopy (SEM), laser confocal three-dimensional measurement instrument, and friction and wear measurement instrument to study the surface morphology, surface roughness, and wear resistance of copper under different parameters. The results indicate that the frequency, pulse width, and current of laser surface remelting can directly affect the surface quality of the sample, but the influence of frequency and pulse width is more significant. When the laser remelting frequency is 10 Hz, the pulse width is 10 ms, and current is 100 A, the sample exhibits good surface morphology, roughness, and wear resistance. The relevant research in this article can provide a good reference for laser surface treatment of copper-based materials.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"158 - 166"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142519016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Oxidation-Resistant Coatings Based on High-Entropy Alloy (MoTaNbZrHf)SiB with Increased Silicon Content, Deposited by Magnetron Sputtering 基于磁控溅射沉积的硅含量增加的高熵合金 (MoTaNbZrHf)SiB 的抗氧化涂层
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701570
Ph. V. Kiryukhantsev-Korneev, A. D. Chertova, S. I. Rupasov, N. V. Shvyndina, E. A. Levashov
{"title":"Oxidation-Resistant Coatings Based on High-Entropy Alloy (MoTaNbZrHf)SiB with Increased Silicon Content, Deposited by Magnetron Sputtering","authors":"Ph. V. Kiryukhantsev-Korneev,&nbsp;A. D. Chertova,&nbsp;S. I. Rupasov,&nbsp;N. V. Shvyndina,&nbsp;E. A. Levashov","doi":"10.1134/S2070205124701570","DOIUrl":"10.1134/S2070205124701570","url":null,"abstract":"<p>In this work, the following coatings were obtained by magnetron sputtering of (MoTaNbZrHf)SiB and SiBC targets: single-layer (MoTaNbZrHf)SiB, double- and multilayer (MoTaNbZrHf)SiB/SiBC, and nanocomposite (MoTaNbZrHf)-Si-BC coatings. Particular attention was paid to studying the effect of increased silicon content on the structure and oxidation resistance of developed coatings. Results showed that single-layer and nanocomposite coatings have a homogeneous structure with a uniform distribution of elements across the thickness. Double- and multilayer coatings contained (MoTaNbZrHf)-Si-B/Si-B-C layers with a thickness of 9.1/3.9 and 1.7/0.6 μm, respectively. Introduction of additional silicon-containing phases into the composition of (MoTaNbZrHf)-Si-B coatings led to a decrease in the specific mass change from –3.1 to 0.15–0.20 mg/cm<sup>2</sup> at a temperature of 1000°C. Annealing at a temperature of 1500°C showed that the double-layer (MoTaNbZrHf)-Si-B/Si-B-C coatings have a minimum oxide layer thickness of 9.2 μm and a specific mass loss of 0.95 mg/cm<sup>2</sup>, which is 1.5 and 1.8 times lower than the values obtained for the single-layer (MoTaNbZrHf)-Si-B coating. At 1600°C, the single-layer (MoTaNbZrHf)-Si-B coating was completely oxidized, while the double- and multilayer (MoTaNbZrHf)-Si-B/Si-B-C coatings were partially preserved, which is due to the high silicon content in their composition.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"167 - 177"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of Composition Modulated Multilayer (NiTi) Alloy Coatings for Improved Corrosion Protection of Mild Steel 开发成分调制多层(镍钛)合金涂层,提高低碳钢的腐蚀防护能力
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701582
Harshini Sai G.,  A. Chitharanjan Hegde
{"title":"Development of Composition Modulated Multilayer (NiTi) Alloy Coatings for Improved Corrosion Protection of Mild Steel","authors":"Harshini Sai G.,&nbsp; A. Chitharanjan Hegde","doi":"10.1134/S2070205124701582","DOIUrl":"10.1134/S2070205124701582","url":null,"abstract":"<p>A new class of materials known as composition modulated multilayer (CMM) alloy coatings has created an ever-increasing interest in materials research due to their improved functional properties. In this direction, an effort has been made to improve the poorer corrosion resistance performance of conventional monolayer nickel–titanium (NiTi) alloy coatings (due to inherent induced type of codeposition), their multilayer alloy coatings have been developed. CMM (NiTi) alloy coatings have been fabricated electrolytically on mild steel (MS) from a citrate bath, using the glycerol as additive. Multilayer alloy coatings of varying matrices have been developed by periodic modulation of direct current (DC), in terms of pulse height and pulse duration. Coating configurations in both composition and thickness of alternate layers were optimized for best performance of the alloy coatings against corrosion. Corrosion behaviours were evaluated by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization methods. Experimental study revealed that the corrosion rate (CR) of CMM coatings decreased successively with increase in number of layers up to certain limit, and then started increased. Experimental findings demonstrated that CMM (NiTi) alloy coating having optimal configuration, represented as (NiTi)<sub>2.0/4.0/120</sub> is approximately five times more corrosion resistant than its monolayer counterpart, deposited from the same bath for same duration. Development of coatings in layered pattern was confirmed by scanning electron microscopy (SEM) analyses. EDX and XRD techniques confirms the composition and phase structure of alloy coatings. The corrosion mechanism responsible for delayed corrosion of multilayer coatings has been explained, and experimental results are discussed.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"178 - 189"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Physical Model of Electrode Material for Hybrid Capacitors 混合电容器电极材料的物理模型
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205123700302
V. V. Sleptsov, V. G. Goffman, A. O. Diteleva, T. V. Revenok, E. O. Diteleva
{"title":"A Physical Model of Electrode Material for Hybrid Capacitors","authors":"V. V. Sleptsov,&nbsp;V. G. Goffman,&nbsp;A. O. Diteleva,&nbsp;T. V. Revenok,&nbsp;E. O. Diteleva","doi":"10.1134/S2070205123700302","DOIUrl":"10.1134/S2070205123700302","url":null,"abstract":"<p>This paper presents a model of an electrode material for a hybrid capacitor and experimentally confirmed ways to improve cell parameters, such as increasing the energy capacity of the cell; increasing the operating voltage in cells with aqueous electrolyte up to 2.6 V, twice the water decomposition potential; and reducing internal resistance. The technology of manufacturing electrode materials for hybrid capacitors is also presented, and its choice is justified.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"212 - 217"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preorganization of Langmuir Monolayers of Crown-Substituted 1,8-Naphthalimide to Enhance the Efficiency of Silver Ion Binding at Interfaces 冠取代的 1,8-萘二甲酰亚胺朗缪尔单层的预组织可提高银离子在界面上的结合效率
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701545
A. V. Alexandrova, P. A. Panchenko, S. L. Selektor
{"title":"Preorganization of Langmuir Monolayers of Crown-Substituted 1,8-Naphthalimide to Enhance the Efficiency of Silver Ion Binding at Interfaces","authors":"A. V. Alexandrova,&nbsp;P. A. Panchenko,&nbsp;S. L. Selektor","doi":"10.1134/S2070205124701545","DOIUrl":"10.1134/S2070205124701545","url":null,"abstract":"<p>This work is devoted to studying the possibility of using a previously developed method of cation-induced preorganization of Langmuir monolayers of crown-containing chromoionophores by barium cations located in the subphase to enhance the sensor response of thin-film sensitive elements based on the amphiphilic crown derivative of 1,8-naphthalimide (<i>NICr</i>). The direct evidence that barium cations remain inert towards the NICr monolayer while analyte cations localize in the monolayer in close proximity to the sulfur atoms of the ionophore groups was provided by XSW method. The effect of such preorganization on the efficiency of silver-ion binding by <i>NICr</i> monolayers at interfaces was studied. Fluorescence spectra of monolayers and Langmuir–Blodgett films obtained from them were used as a response signal to the sensor-analyte interaction. It is important to note that in the presence of Ag<sup>+</sup> the fluorescence intensity of the studied planar systems increases, which is most convenient for registration (“switch-on” sensors). It was demonstrated that monolayer preorganization leads to an increase in the response signal to silver ion binding by 2–2.5 times. This confirms the universality of proposed approach and allows us to plan further studies of system under consideration to optimize its characteristics</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"131 - 137"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Adsorption of Propane (C3H8) onto Microporous Activated Carbon Prepared from a Polymer Precursor 聚合物前驱体制备的微孔活性炭对丙烷(C3H8)的吸附作用
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701533
A. A. Pribylov, A. E. Grinchenko, A. A. Fomkin, A. V. Shkolin, I. E. Men’shchikov
{"title":"Adsorption of Propane (C3H8) onto Microporous Activated Carbon Prepared from a Polymer Precursor","authors":"A. A. Pribylov,&nbsp;A. E. Grinchenko,&nbsp;A. A. Fomkin,&nbsp;A. V. Shkolin,&nbsp;I. E. Men’shchikov","doi":"10.1134/S2070205124701533","DOIUrl":"10.1134/S2070205124701533","url":null,"abstract":"<p>The adsorption of propane onto a highly active microporous carbon adsorbent FAS-097 with a micropore volume of 0.97 cm<sup>3</sup>/g was studied within a pressure range up to ~1 MPa and at temperatures of 303, 323, and 333 K. The propane uptake achieved a maximum value of ~12 mmol/g. The experimental data were used for evaluating the isosteres and differential molar heats of propane adsorption, as well as their dependences on the value of adsorption and temperature. The initial heat of propane adsorption achieved a value of ~30 kJ/mol and remained almost constant over a wide range of pore fillings up to ~5 mmol/g. At a value of propane adsorption of about 12 mmol/g, the heat of adsorption decreased to 20−22 kJ/mol.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"125 - 130"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ocimum Basilicum Seeds as a New Natural Corrosion Inhibitor for AA7075-T6 Aluminum Alloy in Nacl Solution: Electrochemical, Thermodynamic, Surface, and Theoretical Studies 作为一种新型天然缓蚀剂的 Ocimum Basilicum 种子在 Nacl 溶液中用于 AA7075-T6 铝合金:电化学、热力学、表面和理论研究
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701661
M. Radi, R. Melian, M. Galai, N. Dkhireche, L. Guo, E. Ech-chihbi, M. Ouakki, M. Makha, M. Ebn Touhami, M. Zhu
{"title":"Ocimum Basilicum Seeds as a New Natural Corrosion Inhibitor for AA7075-T6 Aluminum Alloy in Nacl Solution: Electrochemical, Thermodynamic, Surface, and Theoretical Studies","authors":"M. Radi,&nbsp;R. Melian,&nbsp;M. Galai,&nbsp;N. Dkhireche,&nbsp;L. Guo,&nbsp;E. Ech-chihbi,&nbsp;M. Ouakki,&nbsp;M. Makha,&nbsp;M. Ebn Touhami,&nbsp;M. Zhu","doi":"10.1134/S2070205124701661","DOIUrl":"10.1134/S2070205124701661","url":null,"abstract":"<p>The use of aluminum and its alloys is widespread in the industry, especially in the aeronautic sector. AA7075-T6 (aluminum–zinc) has the best mechanical properties of all aluminum alloys. However, its corrosion resistance is low. In this work, ocimum basilicum seeds (OBS) have been evaluated as a corrosion inhibitor for the AA7075-T6 in 3.5% NaCl solution, using electrochemical methods, surface analysis, and theoretical investigation. The obtained results show that OBS significantly decreases the reactivity of the alloy, and thus provides more effective corrosion protection. The inhibition efficiency increases as the inhibitor concentration increases, reaching a maximum of 93% for 0.50 g/L. Furthermore, the IE measurement shows that OBS behaved as a mixed-type inhibitor. Electrochemical impedance spectroscopy (EIS) measurements corroborate these results and show that OBS increases the corrosion resistance of the aluminum alloy 7075 T-6 in 3.5% NaCl solution. SEM-EDAX and AFM images showed the presence of OBS on the surface of aluminum due to its adsorption. To further investigate the reactivity of the level 6-31G (d, p) was examined using DFT (B3LYP) approach. The molecular dynamics simulations have shown that the OBS is adsorbed in parallel mode on the surface of aluminum. In addition, the adsorption energy (<i>E</i><sub>ads</sub>) shows the stability of the adsorptive system and confirms the reliability of our experimental results.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"304 - 319"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical Assessment of Inhibitive Behavior of Some Long Chain Fatty Acid Oxadiazoles 某些长链脂肪酸噁二唑抑制行为的理论评估
IF 1.1 4区 材料科学
Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI: 10.1134/S2070205124701648
A. Eşme, Y. S. Kara, S. G. Sagdinc
{"title":"Theoretical Assessment of Inhibitive Behavior of Some Long Chain Fatty Acid Oxadiazoles","authors":"A. Eşme,&nbsp;Y. S. Kara,&nbsp;S. G. Sagdinc","doi":"10.1134/S2070205124701648","DOIUrl":"10.1134/S2070205124701648","url":null,"abstract":"<p>Some long chain fatty acid oxadiazoles are good corrosion inhibitors in the presence of acidic environment for mild steel and N80 steel surfaces. In this study, 2-undecane-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (UMOD), 2-heptadecene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (HMOD) and 2-decene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (DMOD) as neutral and protonated forms in gas and aqueous phases have been studied using density functional theory (DFT) with the B3LYP/6-311G level calculations. In addition, the inhibitive effect of studied inhibitors against the corrosion of neutral iron surface is studied in aqueous phases by means of same calculation method. The calculations were made for both molecule structures, since the molecules examined show thione-thiol tautomerism. Optimized molecular structure, highest occupied molecular energy level (<i>E</i><sub>HOMO</sub>), lowest unoccupied molecular energy level (<i>E</i><sub>LUMO</sub>), the energy gap between <i>E</i><sub>LUMO</sub> and <i>E</i><sub>HOMO</sub> (∆<i>E</i><sub>LUMO–HOMO</sub>), electronegativity (χ), hardness (η), softness (σ), dipole moment (μ), the fraction of electrons transferred from the inhibitor to metal surface, surface (Δ<i>N</i>) were correlated to corrosion inhibition efficiency of studied compounds and the results were interpreted. Molecular electrostatic potential (MEP) distributions of some long chain fatty acid oxadiazoles have been studied.</p>","PeriodicalId":745,"journal":{"name":"Protection of Metals and Physical Chemistry of Surfaces","volume":"60 2","pages":"291 - 303"},"PeriodicalIF":1.1,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518907","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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