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Molecular-level investigation of the adsorption mechanisms of thiazolidinediones on Cu2O(111) surface: a first-principles DFT study 噻唑烷二酮类化合物在 Cu2O(111) 表面吸附机制的分子水平研究:第一性原理 DFT 研究
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-02-05 DOI: 10.1515/corrrev-2023-0003
H. Lgaz, Han-seung Lee
We have employed first principles DFT calculation with van der Waals (vdW) corrections to investigate the adsorption mechanism of thiazolidine-2,4-dione (TZD) substituted by 4-methylbenzylidene (MTZD) at 5-position and by an additional allyl group (ATZD) at 3-position on copper oxide surface (Cu2O(111)). Parallel configurations were found the most energetically stable geometries. The adsorption binding energy magnitudes predicted that ATZD outperformed MTZD by −0.11 eV. Our calculations indicated that O and S atoms of thiazolidine-2,4-dione nucleus significantly enhanced the chemical bonding of ATZD and MTZD with Cu2O(111) surface. Hydrogen bond interactions between Lewis base site at unsaturated O atom above the copper surface and TZD molecules are contributing to the stability of TZD molecules on Cu2O(111) surface. The adsorption induced-work function of different TZD adsorption configurations decreased from 4.563 eV (Cu2O(111)) to 4.114–4.373 eV due to electron transport between TZD molecules and Cu2O(111). The analysis of electronic properties of TZDs adsorption geometries revealed strong charge transfer and redistribution at the interface of TZDs-Cu2O(111), strengthening the stability of molecules on copper oxide surface. These theoretical insights would pave the way for further in-depth investigations into TZD-Copper interactions and provide valuable information for an optimized design of copper corrosion inhibitors.
我们采用第一性原理 DFT 计算和范德华(vdW)校正,研究了噻唑烷-2,4-二酮(TZD)在氧化铜表面(Cu2O(111))5 位被 4-甲基亚苄基(MTZD)和 3 位被额外的烯丙基(ATZD)取代的吸附机理。平行构型是能量最稳定的几何形状。根据吸附结合能大小预测,ATZD 的吸附结合能比 MTZD 高出 -0.11 eV。我们的计算表明,噻唑烷-2,4-二酮核的 O 原子和 S 原子显著增强了 ATZD 和 MTZD 与 Cu2O(111) 表面的化学键结合。铜表面上方不饱和 O 原子上的路易斯碱基位点与 TZD 分子之间的氢键相互作用增强了 TZD 分子在 Cu2O(111) 表面上的稳定性。由于 TZD 分子与 Cu2O(111) 之间的电子传输,不同 TZD 吸附构型的吸附诱导功函数从 4.563 eV(Cu2O(111))降至 4.114-4.373 eV。对 TZDs 吸附几何形状的电子特性分析表明,在 TZDs-Cu2O(111)界面上存在强烈的电荷转移和再分布,从而增强了分子在氧化铜表面上的稳定性。这些理论见解将为进一步深入研究 TZD 与铜的相互作用铺平道路,并为铜缓蚀剂的优化设计提供宝贵信息。
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引用次数: 0
Decision support system to evaluate a vandalized and deteriorated oil pipeline transportation system using artificial intelligence techniques. Part 2: analysis of the operational and economic risk 利用人工智能技术评估遭到破坏和老化的石油管道运输系统的决策支持系统。第 2 部分:运营和经济风险分析
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-01-31 DOI: 10.1515/corrrev-2023-0013
Jonathan J. Cid-Galiot, A. Aguilar-Lasserre, José Pastor Rodríguez-Jarquín, Alina Evelyn Badillo-Márquez, Manuel Adam-Medina
The changing supply and demand of hydrocarbons in recent years, generated by inflation, pandemics, and wars, have impacted its price considerably, developing limitations in maintenance processes in the oil industry worldwide; however, the mechanical deterioration of facilities due to corrosion does not stop. This article contributes original to the knowledge and management of a pipeline transportation system (PTS) without an immediate high impact that would help reduce property loss due to corrosion through the development of intelligent evaluation models that combine field data, laboratory, and cognitive knowledge in a case study in Mexico. The research is divided into Part 1 (Modeling; https://doi.org/10.1515/corrrev-2021-0080) and Part 2 (Operational and economic risk analysis of PTS under corrosive effects, using Monte Carlo simulation, MCS), supported by information and knowledge of 564 km of soils, from cathodic protection studies, essential to determine corrosive profiles of the PTS, considering supply and demand effects, with 1095 data on the price of the Mexican mixture from 2016 to 2019, as well as data monthly inflation rates for the same period, to generate financial estimates representative of the system, in search of replicable exchange actions and practices in international fields.
近年来,通货膨胀、大流行病和战争导致碳氢化合物的供需不断变化,对其价格产生了很大影响,从而限制了全球石油工业的维护流程;然而,由于腐蚀而导致的设施机械老化并没有停止。本文在墨西哥的一个案例研究中,通过开发结合现场数据、实验室和认知知识的智能评估模型,为管道运输系统(PTS)的知识和管理做出了原创性贡献,该系统不会产生直接的重大影响,有助于减少因腐蚀造成的财产损失。研究分为第 1 部分(建模;https://doi.org/10.1515/corrrev-2021-0080)和第 2 部分(使用蒙特卡罗模拟,MCS,对腐蚀效应下的 PTS 进行运行和经济风险分析),由 564 公里土壤的信息和知识提供支持,这些信息和知识来自阴极保护研究,对于确定 PTS 的腐蚀性剖面至关重要,考虑到供需效应,2016 年至 2019 年墨西哥混合物价格的 1095 个数据,以及同期每月通货膨胀率的数据,以生成代表系统的财务估算,从而在国际领域寻找可复制的交流行动和做法。
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引用次数: 0
Microstructural characteristics of different heat-affected zones in welded joints of UNS S32304 duplex stainless steel using the GMAW process: analysis of the pitting corrosion resistance 使用 GMAW 工艺的 UNS S32304 双相不锈钢焊接接头中不同热影响区的微观结构特征:耐点蚀性分析
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-01-11 DOI: 10.1515/corrrev-2023-0061
Eduardo V. Morales, A. Cruz-Crespo, Juan A. Pozo-Morejón, Jorge V. M. Oria, L. S. Araújo, I. Bott
Abstract The influence of specific microstructural characteristics on the properties of single-pass welding joints was assessed by optical processed images, transmission electron microscopy, microhardness measurements and corrosion tests conducted in various regions of the heat-affected zone (HAZ) in a lean duplex stainless steel. The welded joints were obtained with heat inputs of 1.5 and 2.5 kJ/mm using a gas metal arc welding (GMAW) process with a shielding gas enriched in Ar. Three selected regions in the HAZ showed different ferrite grain sizes and austenite fractions. The place in the welded joint where the HAZ was narrowest, and therefore experiences the highest cooling rate, is most prone to the formation of cubic CrN metastable nitrides. Conversely, the place where the HAZ was wider promotes the precipitation of stable Cr2N nitrides with more coalesced intragranular austenite (IGA) particles, where presumably random interfaces predominate. The HAZ region where the cooling rate was the highest presented more pitting corrosion resistance.
摘要 通过光学处理图像、透射电子显微镜、显微硬度测量以及在贫双相不锈钢热影响区(HAZ)的不同区域进行的腐蚀试验,评估了特定微观结构特征对单道焊接接头性能的影响。焊接接头是在输入热量为 1.5 和 2.5 kJ/mm 的情况下,使用富含氩气的保护气体进行气体金属弧焊 (GMAW) 工艺焊接的。HAZ 中的三个选定区域显示出不同的铁素体晶粒尺寸和奥氏体分数。焊点中 HAZ 最窄的地方冷却速度最高,因此最容易形成立方体 CrN 可转移氮化物。相反,HAZ 较宽的地方会促进稳定的 Cr2N 氮化物的析出,这些氮化物带有更多凝聚的晶粒内奥氏体 (IGA) 颗粒,在这里随机界面占主导地位。冷却速度最高的 HAZ 区域具有更强的抗点蚀能力。
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引用次数: 0
Corrosion of stainless steels and corrosion protection strategies in the semiconductor manufacturing industry: a review 半导体制造业中的不锈钢腐蚀和腐蚀防护策略:综述
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-01-04 DOI: 10.1515/corrrev-2023-0051
Chaoran Ma, Zhuoyang Du, Xiaohan Wang, Peng Zhou, Yang Zhao, Yong Hua, Cheng Su, Tao Zhang, Fuhui Wang
Abstract Stainless steels are used extensively in semiconductor manufacturing as chamber, structure component and gas delivery systems. The corrosion in the aggressive gas in the semiconductor manufacturing industry leads to particle release, contaminating wafers and limiting their application. Moisture content can accelerate the corrosion rate of stainless steel. In a high-temperature environment, the corrosion is determined by the synergistic effect of the vapour of the corrosion product and thermal ageing. To eliminate corrosion, lots of efforts have been performed and categorized into three aspects: (1) Material purification using innovating metallurgy techniques, especially vacuum induction melting (VIM) and vacuum arc remelting (VAR). The ultra-pure stainless steel minimizes the inclusion in stainless steel, suppressing the breakdown of the passive film. (2) Smoothing the surface by polishing; the polishing surface shows hydrophobic behaviour and decreases moisture absorption. (3) Applying surface and coating techniques against corrosion, including passivation treatment and electroplating/electroless Ni-based coating. Herein, the techniques mentioned above are reviewed, and the prospect and development of stainless steel in the semiconductor manufacturing industry are forecasted.
摘要 不锈钢在半导体制造中被广泛用作腔体、结构部件和气体输送系统。在半导体制造业中,腐蚀性气体会导致颗粒释放,污染晶片并限制其应用。水分会加速不锈钢的腐蚀速度。在高温环境中,腐蚀是由腐蚀产物的蒸汽和热老化的协同效应决定的。为了消除腐蚀,人们做了大量工作,主要分为三个方面:(1)利用创新的冶金技术,特别是真空感应熔炼(VIM)和真空电弧重熔(VAR)技术,对材料进行提纯。超纯不锈钢最大程度地减少了不锈钢中的杂质,抑制了被动膜的破坏。(2) 通过抛光使表面平滑;抛光表面具有疏水性,可减少吸湿性。(3) 采用表面和涂层防腐蚀技术,包括钝化处理和电镀/无电解镍基涂层。本文对上述技术进行了综述,并对不锈钢在半导体制造业中的应用前景和发展进行了预测。
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引用次数: 0
Concrete corrosion in nuclear power plants and other nuclear installations and its mitigation techniques: a review 核电站和其他核设施中的混凝土腐蚀及其缓解技术:综述
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-12-28 DOI: 10.1515/corrrev-2022-0024
P. A. Rasheed, S. K. Nayar, Akram AlFantazi
Abstract Nuclear power plants (NPPs) have been affected by various failures through corrosion which causes economic losses, increased chance of the radiation exposure and environmental risk. One of the major durability issues in reinforced concrete is the corrosion of reinforcement which significantly reduces the life of reinforced concrete. Considering the increasing demand for longer service lives of NPPs, and the high cost involved in building and maintaining it, adequate preventive measures should be followed to minimize the corrosion. This review majorly discusses about the mechanism of corrosion of steel in NPP structures with emphasis on the mechanisms relevant to NPPs, possible reasons for the concrete corrosion as well as potential failure happening in NPPs. The majors reason for the concrete corrosion in nuclear power plants are mainly corrosive external and internal environment, thermal and mechanical stress, moisture content, microorganisms and stray electrical currents. The corrosion of NPPs may result in loss of structural integrity and leakage of radioactive material. The review also discusses about various corrosion prevention and protection techniques against concrete corrosion and concludes with an overview of present methods and possible future perspectives used to enhance the efficiency of concrete corrosion mitigation methods with focus of NPPs.
摘要 核电站(NPP)因腐蚀而出现各种故障,造成经济损失,增加了辐照机会和环境风险。钢筋混凝土的主要耐久性问题之一是钢筋锈蚀,这大大降低了钢筋混凝土的使用寿命。考虑到对延长核电站使用寿命的需求日益增长,以及建设和维护核电站所需的高昂成本,应采取适当的预防措施,最大限度地减少腐蚀。本综述主要讨论核电站结构中钢材的腐蚀机理,重点是与核电站相关的机理、混凝土腐蚀的可能原因以及核电站中可能发生的故障。核电站混凝土腐蚀的主要原因包括腐蚀性内外环境、热应力和机械应力、含水量、微生物和杂散电流。核电站的腐蚀可能导致结构完整性丧失和放射性物质泄漏。综述还讨论了针对混凝土腐蚀的各种腐蚀预防和保护技术,最后概述了用于提高以核电站为重点的混凝土腐蚀缓解方法效率的现有方法和未来可能的前景。
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引用次数: 0
Reviewer acknowledgement Corrosion Reviews volume 41 (2023) 审稿人致谢 《腐蚀评论》第 41 卷(2023 年)
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-12-27 DOI: 10.1515/corrrev-2023-0163
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引用次数: 0
Electro-chemo-mechanical properties of anodic oxide (passive) films formed on Cu, Ni and Fe 在铜、镍和铁上形成的阳极氧化物(被动)薄膜的电化学机械特性
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-12-04 DOI: 10.1515/corrrev-2023-0073
Masahiro Seo
Abstract Electro-chemo-mechanical properties of anodic oxide (passive) films formed on metals have been reviewed focusing on the results of stress variations caused by anodic oxidation of Cu, Ni, and Fe thin film electrodes in deaerated pH 8.4 borate buffer solution at 25 °C. The surface stress varies toward compressive direction due to adsorption of OH on Cu from aqueous solution as well as adsorption of oxygen on metals from gas phase. The stresses are generated with the growth of three-dimensional anodic oxide films on metals. The magnitude and sign (tensile or compressive) of the intrinsic film stress were determined by taking the residual stress of the substrate and the dielectrostriction into consideration. The tensile or compressive intrinsic film stress depends on p-type or n-type semiconductive properties of the anodic oxide films, which is explained in terms of the void formation or oxide formation in the metal side at the metal/film interface. Furthermore, the stress variation toward compressive direction during cathodic reduction of the anodic oxide films is explained in terms of the volume expansion due to the formation of intermediate species.
摘要:本文综述了金属表面阳极氧化(钝化)膜的电化学力学性能,重点研究了Cu、Ni和Fe薄膜电极在pH 8.4硼酸盐过氧缓冲溶液中在25 °C下阳极氧化引起的应力变化。由于水溶液中OH在Cu上的吸附和气相中氧在金属上的吸附,表面应力向压缩方向变化。应力是随着金属表面三维阳极氧化膜的生长而产生的。薄膜本征应力的大小和符号(拉伸或压缩)是通过考虑衬底的残余应力和介电拉伸来确定的。薄膜的拉伸或压缩本征应力取决于阳极氧化膜的p型或n型半导体特性,这可以用金属/薄膜界面上金属侧的空洞形成或氧化物形成来解释。此外,在阳极氧化膜的阴极还原过程中,应力向压缩方向的变化可以用中间物质的形成引起的体积膨胀来解释。
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引用次数: 0
Effects of minor alloying elements (Si, Mn and Al) on the corrosion behavior of stainless steels in molten carbonate fuel cell cathode environment 少量合金元素(Si, Mn和Al)对不锈钢在熔融碳酸盐燃料电池阴极环境中腐蚀行为的影响
4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-11-13 DOI: 10.1515/corrrev-2022-0096
SooHoon Ahn, MinJoong Kim, YoungJun Kim, JuYoung Youn
Abstract Effects of minor alloying elements (Si, Mn, and Al) on the corrosion resistance behaviors of stainless steel (SS) modified 310S used as a cathode current collector (CCC) material for molten carbonate fuel cells (MCFC) were examined in a mixture of 62 mol% Li 2 CO 3 –38 mol% K 2 CO 3 at 650 °C by measuring the change in corrosion potential and the potentio-dynamic, potentio-static polarization responses. The corrosion potential of modified 310S gradually increased after 9 h of immersion due to an active to passive transition and that of SSs added with minor alloying elements drastically increased before 6 h of immersion due to the reactive alloys. Si, Mn, and Al addition to base SS led to a decrease in corrosion resistance due to the rapid corrosion rate at the cathode operation potential, −40 mV, of the MCFC. The steady state current densities of SSs added with minor alloying elements were higher than that of 310S and modified 310S. Addition of Si, Mn, and Al induced a decrease in corrosion resistance of CCC materials in molten carbonate fuel cell operating temperatures, 650 °C.
通过测量腐蚀电位的变化以及动态电位和静态电位的极化响应,研究了少量合金元素(Si、Mn和Al)对作为熔融碳酸盐燃料电池(MCFC)阴极集流材料的不锈钢(SS)改性310S的耐蚀性能的影响。该材料在62mol % li2co3 - 38mol % k2co3混合溶液中,温度为650℃。改性310S的腐蚀电位在浸泡9 h后由于主动向被动转变而逐渐增大,添加少量合金元素的SSs的腐蚀电位在浸泡6 h前由于反应性合金而急剧增大。Si, Mn和Al加入到碱SS中导致MCFC的耐腐蚀性下降,这是由于阴极工作电位(- 40 mV)下MCFC的腐蚀速度很快。添加少量合金元素的SSs稳态电流密度高于310S和改性310S。在熔融碳酸盐燃料电池工作温度为650℃时,添加Si、Mn和Al导致CCC材料的耐腐蚀性下降。
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引用次数: 0
Tribocorrosion in biomaterials and control techniques: a review 生物材料中的摩擦腐蚀及其控制技术综述
4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-11-13 DOI: 10.1515/corrrev-2023-0008
Umanath Puthillam, Renold Elsen Selvam
Abstract Tribocorrosion is getting more and more popular in biomaterials research. The synergism between wear and corrosion is creating deviations from the expected real-world results from individual corrosion or wear studies. The host body consisting of immune system and dissolved proteins makes them highly corrosive which makes the material selection a unique and challenging process for implant materials. The synergism between corrosion and wear leads to shorter implant life. The research on tribocorrosion has bought an insight into this phenomenon and presented ideas to arrest the premature failure of implants. This review focuses on the recent developments in tribocorrosion research and the effectiveness of remedial actions suggested by them. The influence of materials, processing methods and post-processing treatments are also reviewed in detail.
摩擦腐蚀在生物材料研究中越来越受到关注。磨损和腐蚀之间的协同作用与实际腐蚀或磨损研究的预期结果存在偏差。宿主由免疫系统和溶解的蛋白质组成,具有很强的腐蚀性,这使得材料的选择成为植入材料的一个独特而具有挑战性的过程。腐蚀和磨损之间的协同作用导致种植体寿命缩短。摩擦腐蚀的研究已经深入了解了这一现象,并提出了阻止种植体过早失效的想法。本文综述了摩擦腐蚀研究的最新进展及其提出的补救措施的有效性。对材料、加工方法和后处理的影响也进行了详细的综述。
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引用次数: 0
Study on corrosion behavior of typical carbon steel and low alloy steel in deep sea of different sea areas 典型碳钢和低合金钢在不同海域深海中的腐蚀行为研究
4区 材料科学 Q2 Chemical Engineering Pub Date : 2023-11-13 DOI: 10.1515/corrrev-2022-0113
Kangkang Ding, Wenhua Cheng, Penghui Zhang, Weimin Guo, Lin Fan, Likun Xu, Jian Hou
Abstract In order to meet the development needs of deep-sea oil and gas resources, deep-sea corrosion coupon tests were carried out in the South China Sea, the Western Pacific Ocean, and the Indian Ocean, which can provide a strong guarantee for the rationality of material selection of oil and gas pipelines, platforms and other facilities. In-depth studies were conducted on the environmental adaptability of typical carbon steel and low alloy steel materials after exposure for one year in the deep-sea environment of different sea areas. The main environmental factors affecting deep-sea corrosion behavior were also collected and analyzed. The results showed that the corrosion morphology of carbon steel and low alloy steel in deep sea environment was more uniform than that in the shallow seawater. With the increase of seawater depth, the evolution law of their corrosion rates in different sea areas was similar, with an obvious decline of corrosion rate in the beginning. The gray correlation results indicated that it was mainly controlled by temperature and dissolved oxygen. The high hydrostatic pressure had limited effect on accelerating the deep sea corrosion rate of carbon steel and low alloy steel, but it promoted the formation of more uniform corrosion morphology.
摘要为适应深海油气资源开发需要,在南海、西太平洋、印度洋等地开展了深海腐蚀试验,为油气管道、平台等设施选材的合理性提供有力保障。对典型碳钢和低合金钢材料在不同海域深海环境中暴露一年后的环境适应性进行了深入研究。收集并分析了影响深海腐蚀行为的主要环境因素。结果表明:碳钢和低合金钢在深海环境中的腐蚀形貌比在浅海环境中的腐蚀形貌更为均匀;随着海水深度的增加,其腐蚀速率在不同海域的演变规律相似,开始时腐蚀速率明显下降。灰色关联度分析结果表明,温度和溶解氧是主要的控制因素。高静水压力对加速碳钢和低合金钢深海腐蚀速率的作用有限,但能促进腐蚀形貌的形成。
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引用次数: 0
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Corrosion Reviews
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