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Advanced prediction of organic–metal interactions through DFT study and electrochemical displacement approach

Journal of Magnesium and Alloys 2023年第1期11卷 301-316页

作者： Abdelkarim Chaouiki Wail Al Zoubi young gun Ko Materials Electrochemistry Group School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541South Korea

Heterocyclic compounds are the promising biological compounds as nature-friendly for the corrosion protection of metallic *** this work,three heterocyclic compounds such as 1-azanaphthalene-8-ol(8-AN),2-methylquinoline-8-ol(8-MQ),and 8-quinolinol-5-sulfonic acid(8-QSA)were used as green compounds,and their anti-corrosion performance for AZ31 Mg in saline water was discussed on the basis of impedance interpretation and surface *** found that the electrochemical performance was improved in the order of 8-AN>8-MQ>8-QSA,demonstrating the electron donor effect of N-heterocycles to form coordination complexes on the magnesium *** the electrochemical performance,the protective layer constructed at the optimal concentration reinforces the barrier against aggressive environments,with potential inhibition efficiency of 87.4%,99.0%,and 99.9%for 8-QSA,8-MQ,and 8-AN,*** chemical parameters and electron density distribution for free organic species in the absence and presence of Mg^(2+)cation were evaluated using density functional theory(DFT).Upon the formation of coordination complexes between organic compound and Mg^(2+),energy gap underwent change about ΔE=5.7 eV in the 8-AN/Mg^(2+)***,the adsorption of heterocyclic compounds on Mg surface reveals the formation of strong covalent bonds with Mg atoms,which further confirmed by the electron density difference and projected density of states *** on theoretical calculations,three inhibitors can adsorb on the metal surface in both parallel and perpendicular orientations via C,O and N *** the parallel configuration,the C-Mg,N-Mg and O-Mg bond distances are between 2.11 and 2.25˚A,whereas the distances in the case of perpendicular adsorption are between 2.20 and 2.40˚A(covalent bonds via O and N atoms).The results indicated that parallel configurations are energetically more stable,in which the adsorption energies are-4.48 eV(8-AN),-4.28 eV(8-MQ)and-3.82 e

关键词： Organic layer Heterocyclic compounds Electrochemical behavior DFT modeling

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Nucleation and growth behavior of coating film on Mg–Al–Zn alloy with different surface topographies via plasma electrolytic oxidation

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Journal of Magnesium and Alloys 2022年第8期10卷 2185-2192页

作者： Nisa Nashrah Sung Hun Baek young gun Ko Materials Electrochemistry Group School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541Republic of Korea

This work was made to investigate how nucleation and growth behavior of the coating film were affected by surface topographies of Mg–Al–Zn alloy substrate during the initial stage of plasma electrolytic oxidation(PEO).To satisfy this end,a single substrate was prepared by mechanical treatment exhibiting rough and smooth regions with an equal area on the *** rough region with prominent hills and grooves induced the breakdown of passive film,which was indicated by an early appearance of plasma discharge on the rough region since nucleation of coating film occurred preferentially around the ***,the coating film grown on the grooves was somewhat thicker and more porous than the film grown on the hills and smooth *** was due to the fact that the growth of the coating film was found to be localized in the presence of rough region,which was in line with the discharge ***,the nucleation and growth behavior during the initial stage of PEO will be discussed schematically on the basis of microstructural interpretation.

关键词： Mg alloy Surface roughness Plasma electrolytic oxidation Coating film

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Fabrication of branch-like Aph@LDH-MgO material through organic-inorganic hybrid conjugation for excellent anti-corrosion performance

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镁合金学报(英文) 2023年第7期11卷 2469-2485页

作者： Maryam Chafiq Abdelkarim Chaouiki Rachid Salghi young gun Ko Materials Electrochemistry Laboratory School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541Republic of Korea Laboratory of Applied Chemistry and Environment ENSAUniversity Ibn ZohrPO Box 1136Agadir80000Morocco

Layered double hydroxides(LDH)frameworks have shown significant enhancement in stability and reusability,and their tailorable architecture brings new insight into the development of the next generation of hybrid materials,which attracted considerable attention in many fields over the *** of the factors contributing to the widespread applicability of layered double hydroxides is their adaptable composition,which can accommodate a wide spectrum of potential anionic *** exceptional property makes the LDH system simple to adjust for various ***,most LDH systems are synthesized in situ in an autoclave at high temperatures and pressures that severely restrict the industrial use of such coating *** this study,LDH was directly synthesized on a magnesium alloy that had undergone plasma electrolytic oxidation(PEO)treatment in the presence of ethylenediaminetetraacetic acid,thereby avoiding the use of hydrothermal autoclave *** LDH system was compared with a hybrid architecture consisting of organic-inorganic *** organic layer was fabricated on top of the LDH film using 4-Aminophenol(Aph)compound,resulting in a smart hierarchical structure that can provide a robust Aph@LDH film with excellent anti-corrosion *** the molecular level,the conjugation characteristics and adsorption mechanism of Aph molecule were studied using two levels of theory as ***,Localized orbit locator(LOL)-πisosurface,electrostatic potential(ESP)distribution,and average local ionization energy(ALIE)on the molecular surface were used to highlight localization region,reveal the favorable electrophilic and nucleophilic attacks,and clearly explore the type of interactions that occurred around interesting ***,first-principles based on density functional theory(DFT)was applied to study the hybrid mechanism of Aph on LDH system and elucidate their mutual *** experimental and computational analyses suggest t

关键词： Magnesium alloy Surface modification LDH Organic-inorganic hybrid materials Inter-/intra-molecular interactions

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Carbon neutrality policy and interconnection scenario according to the perspective of Republic of Korea

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Global Energy Interconnection 2022年第5期5卷 524-530页

作者： Jae young yoon Sunghwan Song Korea Electro-technology Research Institute(KERI) Sungju DongChangwonRepublic of Korea

The future energy policy,long-term energy supply plan,and necessity of power system interconnection are discussed considering the climate change agreement and national carbon neutrality *** several studies have been conducted on power system interconnection related projects,a few reviews have been performed related to the Greenhouse Gas Convention in North-East Asian(NEA)***,the future directions and possible scenarios on power system interconnection are studied by combining the issues by comprehensively considering carbon neutrality policy according to the perspective of Korea.

关键词： Power interconnection scenarios Power supply and demand Interconnection capacity Carbon neutrality.

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Deep Drawing Process Using a Tractrix Die for Manufacturing Liners for a CNG High-Pressure Vessel(Type Ⅱ)

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Chinese Journal of Mechanical Engineering 2022年第1期35卷 132-143页

作者： gun‑young Park Hyo‑Seo Kwak Hyo‑Seong Jang Chul Kim School of Mechanical Engineering Pusan National UniversityPusan 46241South Korea Department of Mechanical Engineering Dong-eui UniversityPusan 47340Korea.

The liner of a CNG pressure vessel is manufactured by a DDI(deep drawing and ironing)process for the cylinder part,which is a continuous process that includes a drawing process to reduce the diameter of the billet and a subsequent ironing process to reduce the thickness of the billet.A tractrix die used in the 1^(st) deep drawing allows the blank to flow smoothly by decreasing the punch load and radial tensile stress occurring in the *** also increases the draw ratio compared to conventional dies,but it causes forming *** this study,a shape coefficient(S_(c))is proposed for the tractrix die using the blank diameter(D_(0)),inflow diameter of the workpiece(d_(i)),and inflow angle of the workpiece(θ)for design of the tractrix *** effects of the thickness and inflow angle of the workpiece on wrinkling and folding were investigated through ***,a discriminant is proposed for the relative radial stress(σ)generated during the deep drawing process using the tractirx die and used to predict *** on the results,the blank thickness,the draw ratio,and the inflow of the workpiece angle in the 1^(st) deep drawing process are suggested,and the number of operations in the DDI process was reduced from 6 to *** improves the productivity and reduces the manufacturing cost.

关键词： Tractrix die Deep drawing Wrinkling Folding LDR(Limit draw ratio) FEM

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Anomaly Detection Based on Discrete Wavelet Transformation for Insider Threat Classification

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Computer Systems Science & Engineering 2023年第7期46卷 153-164页

作者： Dong-Wook Kim gun-yoon Shin Myung-Mook Han Department of Computer Engineering Gachon UniversitySeongnam-si13120Korea Department of AI Software Gachon UniversitySeongnam-si13120Korea

Unlike external attacks,insider threats arise from legitimate users who belong to the *** individuals may be a potential threat for hostile behavior depending on their *** insider detection,many intrusion detection systems learn and prevent known scenarios,but because malicious behavior has similar patterns to normal behavior,in reality,these systems can be ***,because insider threats share a feature space similar to normal behavior,identifying them by detecting anomalies has *** study proposes an improved anomaly detection methodology for insider threats that occur in cybersecurity in which a discrete wavelet transformation technique is applied to classify normal *** *** discrete wavelet transformation technique easily discovers new patterns or decomposes synthesized data,making it possible to distinguish between shared *** verify the efficacy of the proposed methodology,experiments were conducted in which normal users and malicious users were classified based on insider threat scenarios provided in Carnegie Mellon University’s Computer Emergency Response Team(CERT)*** experimental results indicate that the proposed methodology with discrete wavelet transformation reduced the false-positive rate by 82%to 98%compared to the case with no wavelet ***,the proposed methodology has high potential for application to similar feature spaces.

关键词： Anomaly detection cybersecurity discrete wavelet transformation insider threat classification

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Electrochemical response of MgO/Co_(3)O_(4) oxide layers produced by plasma electrolytic oxidation and post treatment using cobalt nitrate

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Journal of Magnesium and Alloys 2023年第3期11卷 1057-1073页

作者： Mosab Kaseem Tehseen Zehra Tassawar Hussain young gun Ko Arash Fattah-alhosseini Department of Nanotechnology and Advanced Materials Engineering Sejong UniversitySeoul 05006Republic of Korea Materials Electrochemistry Group School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541Republic of Korea Department of Materials Engineering Bu-Ali Sina UniversityHamedan 65178-38695Iran

This work looked into the influence of the sealing treatment on the structural feature and electrochemical response of AZ31 Mg alloy coated via plasma electrolytic oxidation(PEO).Here,the inorganic layers produced by PEO in an alkaline-phosphate electrolyte were subsequently immersed for different periods in cold(60°C)and hot(100°C)aqueous solutions containing either 1 or 3 gr of cobalt nitrate hexahydrate in the presence of hydrogen peroxide as an *** results showed that the sealing treatments in the hot solutions could trigger the hydration reactions of PEO coating which would largely assist the surface incorporation of Co_(3)O_(4)into the *** contrast,the sealing in cold solutions led to less compact coatings,which was attributed to the fact the hydration reactions would be restricted at 60°C.A nearly fully sealed coating with a porosity of~0.5%was successfully formed on the sample immersed in the hot solution containing 1 gr of cobalt nitrate ***,the electrochemical stability of this fully sealed coating was superior to the other samples as it had the lowest corrosion current density(4.71×10^(-10)A·cm^(-2))and the highest outer layer resistance(3.81×10^(7)Ω·cm^(2)).The composite coatings developed in this study are ideal for applications requiring high electrochemical stability.

关键词： AZ31 Mg alloy Plasma electrolytic oxidation Co_(3)O_(4) Hydration Corrosion

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Improving the electrochemical stability of AZ31 Mg alloy in a 3.5wt.%NaCl solution via the surface functionalization of plasma electrolytic oxidation coating

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Journal of Magnesium and Alloys 2022年第5期10卷 1311-1325页

作者： Mosab Kaseem Tehseen Zehra Burak Dikici Ali Dafali Hae Woong Yang young gun Ko Department of Nanotechnology and Advanced Materials Engineering Sejong UniversitySeoul 05006Republic of Korea Department of Metallurgical and Materials Engineering Ataturk UniversityErzurum 25240Turkey Faculty of Sciences Oujda Department of ChemistryMohamed the First UniversityOujdaMorocco Pohang Institute of Metal Industry Advancement Pohang 37666Republic of Korea Materials Electrochemistry Group School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541Republic of Korea

The unique interactions between hexadecanoic acid(HA)and albumin(ALB)molecules on the surface of the porous layer of AZ31 Mg alloy were exploited to fabricate a novel hybrid composite film with excellent electrochemical stability in a 3.5 wt.%Na Cl ***,the inorganic layer(IL)obtained by plasma electrolytic oxidation of AZ31 Mg alloy in an alkaline-phosphate-WO_(3)electrolyte was soaked in an organic solution composed of ALB and HA for 10 and 24 h at 60℃.Although albumin and HA may coexist on the same surface of IL,the higher reactivity of ALB molecules would prevent the formation of a thick layer of *** donor-acceptor complexes formed due to the unique interactions between ALB and/or HA and IL surface would reduce the area exposed to the corrosive species which in turn would efficiently protect the substrate from *** porous structure of the IL would provide preferable sites for the physical and chemical locking triggered by charge-transfer phenomena,leading to the inhomogeneous nucleation and crystal growth of a flowery flakes-like organic *** calculations were performed to reveal the primary bonding modes between the ALB,HA,and IL and to assess the mechanistic insights into the formation of such novel hybrid composites.

关键词： Hybrid composite Coordination bond Albumin Fatty acid Porous layer Corrosion Theoretical approach

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Experimental and theoretical investigation of high-entropy-alloy/support as a catalyst for reduction reactions

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Journal of Energy Chemistry 2023年第6期81卷 132-142,I0005页

作者： Wail Al Zoubi Bassem Assfour Abdul Wahab Allaf Stefano Leoni Jee-Hyun Kang young gun Ko Materials Electrochemistry Laboratory School of Materials Science and EngineeringYeungnam UniversityGyeongsan 38541Republic of Korea Atomic Energy Commission Department of ChemistryP.O.Box 6091DamascusSyria Arab International University Department of Pharmaceutical Chemistry and Quality ControlFaculty of PharmacyGhabaghibDarraSyria Cardiff University School of ChemistryPark PlaceCF103AT CardiffUnited Kingdom School of Materials Science and Engineering Institute of Materials TechnologyYeungnam UniversityGyeongsan 38541Republic of Korea

Control of chemical composition and incorporation of multiple metallic elements into a single metal nanoparticle(NP)in an alloyed or a phase-segregated state hold potential scientific merit;however,developing libraries of such structures using effective strategies is challenging owing to the thermodynamic immiscibility of repelling constituent metallic ***,we present a one-pot interfacial plasma-discharge-driven(IP-D)synthesis strategy for fabricating stable high-entropy-alloy(HEA)NPs exhibiting ultrasmall size on a porous support ***,an electric field was applied for 120 s to enhance the incorporation of multiple metallic elements(i.e.,CuAgFe,CuAgNi,and CuAgNiFe)into ally ***,NPs were attached to a porous magnesium oxide surface via rapid *** solar light as the sole energy input,the CuAgNiFe catalyst was investigated as a reusable and sustainable material exhibiting excellent catalytic performance(100%conversion and 99% selectivity within1 min for a hydrogenation reaction)and consistent activity even after 20 cycles for a reduction reaction,considerably outperforming the majority of the conventional ***,the proposed strategy establishes a novel method for designing and synthesizing highly efficient and stable catalysts for the convertion of nitroarenes to anilines via chemical reduction.

关键词： Plasma Miscible Multicomponent Metal nanoparticle Nanocatalysts

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Heterojunction between bimetallic metal-organic framework and TiO_(2):Band-structure engineering for effective photoelectrochemical water splitting

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Nano Research 2022年第9期15卷 8502-8509页

作者： Ji Won yoon Jae-Hyeok Kim young-Moo Jo Jong-Heun Lee Department of Materials Science and Engineering Korea UniversitySeoul 02841Republic of Korea

Bimetallic Fe/Ni-based metal-organic frameworks(MOFs)with different Fe/Ni ratios were coated on TiO_(2)nanorods(NRs),and the performances of the heterojunction photoanodes in photoelectrochemical water splitting were *** bandgaps and band positions of the MOFs could be modulated by changing the ratio of the Fe and Ni *** ideal band alignment was achieved between the TiO_(2)NRs and bimetallic MOFs with an optimum ratio of[Fe]/[Ni]=0.25/0.75,which allowed efficient light absorption and charge *** coating of NH_(2)-MIL(Fe)-88 layer on the TiO_(2)NRs decreased the photocurrent density by 33%.In comparison,TiO_(2)/NH_(2)-MIL(Ni)-88 showed a modest improvement in photocurrent density(0.85 mA·cm^(−2)at 1.23 V vs.a reversible hydrogen electrode(RHE)).When bimetallic NH_(2)-MIL(Fe_(0.25)Ni_(0.75))-88 was coated on the TiO_(2)NRs,the photocurrent density reached 1.56 mA·cm^(−2),which was an efficiency enhancement of 3.2 *** mechanism underlying high photoelectrochemical performance was investigated.

关键词： band-structure engineering bimetallic metal-organic frameworks(MOFs) solar water splitting TiO_(2)nanorods NH_(2)-MIL-88

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