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Predictive modeling of critical temperatures in magnesium compounds using transfer learning

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Journal of Magnesium and Alloys 2024年第4期12卷 1540-1553页

作者： Surjeet Kumar Russlan Jaafreh Subhajit Dutta jung Hyeon yoo Santiago Pereznieto Kotiba Hamad Dae Ho yoon School of Advanced Materials Science&Engineering Sungkyunkwan University Suwon 16419Republic of Korea

This study presents a transfer learning approach for discovering potential Mg-based superconductors utilizing a comprehensive target ***,a large source dataset(Bandgap dataset)comprising approximately∼75k compounds is utilized for pretraining,followed by fine-tuning with a smaller Critical Temperature(T_(c))dataset containing∼300 ***,there is a significant improvement in the performance of the transfer learning model over the traditional deep learning(DL)model in predicting ***,the transfer learning model is applied to predict the properties of approximately 150k *** are validated computationally using density functional theory(DFT)calculations based on lattice dynamics-related ***,to demonstrate the extended predictive capability of the transfer learning model for new materials,a pool of virtual compounds derived from prototype crystal structures from the Materials Project(MP)database is generated.T_(c) predictions are obtained for∼3600 virtual compounds,which underwent screening for electroneutrality and thermodynamic *** Extra Trees-based model is trained to utilize E_(hull)values to obtain thermodynamically stable materials,employing a dataset containing Ehull values for approximately 150k materials for *** with Ehull values exceeding 5 meV/atom were filtered out,resulting in a refined list of potential Mg-based *** study showcases the effectiveness of transfer learning in predicting superconducting properties and highlights its potential for accelerating the discovery of Mg-based materials in the field of superconductivity.

关键词： Superconductivity Critical temperature Transfer learning Crystal structure features Thermodynamic stability

Long cycle-life aqueous Zn battery enabled by facile carbon nanotube coating on Cu current collector

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Carbon Energy 2024年第6期6卷 151-164页

作者： Beom-Keun Cho Sung-Ho Huh So Hee Kim Seungho Yu Jong-Seong Bae jung-Keun yoo Seung-Ho Yu Department of Chemical and Biological Engineering Korea UniversitySeoulRepublic of Korea Advanced Analysis Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea Energy Storage Research Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea KIST School Division of Energy and Environment TechnologyKorea University of Science and TechnologySeoulRepublic of Korea Busan Center Korea Basic Science Institute(KBSI)BusanRepublic of Korea Carbon Composites Department Composites Research DivisionKorea Institute of Materials Science(KIMS)ChangwonRepublic of Korea

As an alternative to Li-ion batteries,aqueous Zn batteries have gained attention due to the abundance of Zn metal,low reduction potential(-0.76 V *** hydrogen electrode),and high theoretical capacity(820 mAh g^(-1))of multivalent Zn2+***,the growth of Zn dendrites and the formation of irreversible surface reaction byproducts pose challenges for ensuring a long battery lifespan and ***,the Cu foil coated with a single-walled carbon nanotube(SWCNT)layer using a facile doctor blade casting method is *** SWCNT-coated Cu foil demonstrates a significantly longer battery lifespan compared to the bare Cu in the half-cell *** operando optical microscopy imaging,we are able to provide intuitive evidence that Zn deposition occurs between the carbon nanotube(CNT)coating and Cu substrate,in agreement with the computational ***,with various imaging techniques,the flat morphology and homogeneous distribution of Zn beneath the SWCNT layer are *** addition,the full-cell using CNT-coated Cu exhibits a long cycle life compared to the control group,thereby demonstrating improved electrochemical performance with limited Zn for the cycling process.

关键词： aqueous Zn battery carbon nanotube operando imaging surface coating

Structural and electrochemical stabilization enabling high-energy P3-type Cr-based layered oxide cathode for K-ion batteries

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Carbon Energy 2024年第5期6卷 81-93页

作者： Wonseok Ko Seokjin Lee Hyunyoung Park jungmin Kang Jinho Ahn Yongseok Lee Gwangeon Oh jung-Keun yoo Jang-Yeon Hwang Jongsoon Kim Department of Energy Science Sungkyunkwan UniversitySuwonRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea Department of Energy Engineering Hanyang UniversitySeoulRepublic of Korea Carbon Composites Department Korea Institute of Materials Science(KIMS)ChangwonRepublic of Korea Department of Battery Engineering Hanyang UniversitySeoulRepublic of Korea

Layered-type transition metal(TM)oxides are considered as one of the most promising cathodes for K-ion batteries because of the large theoretical gravimetric capacity by low molar ***,they suffer from severe structural change by de/intercalation and diffusion of K^(+)ions with large ionic size,which results in not only much lower reversible capacity than the theoretical capacity but also poor power ***,it is important to enhance the structural stability of the layered-type TM oxides for outstanding electrochemical behaviors under the K-ion battery ***,it is investigated that the substitution of the appropriate Ti^(4+)contents enables a highly enlarged reversible capacity of P3-type KxCrO_(2) using combined studies of first-principles calculation and various *** the pristine P3-type KxCrO_(2) just exhibits the reversible capacity of∼120 mAh g^(−1) in the voltage range of 1.5-4.0 V(vs.K^(+)/K),the∼0.61 mol K^(+)corresponding to∼150 mAh g^(−1) can be reversible de/intercalated at the structure of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) under the same ***,even at the high current density of 788 mA g^(−1),the specific capacity of P3-type K0.71[Cr_(0.75)Ti_(0.25)]O_(2) is∼120 mAh g^(−1),which is∼81 times larger than that of the pristine P3-type KxCrO_(2).It is believed that this research can provide an effective strategy to improve the electrochemical performances of the cathode materials suffered by severe structural change that occurred during charge/discharge under not only K-ion battery system but also other rechargeable battery systems.

关键词： cathodes first-principles calculations layered-type oxide materials potassium-ion batteries structural stabilization

Multifunctional MXene/Carbon Nanotube Janus Film for Electromagnetic Shielding and Infrared Shielding/Detection in Harsh Environments

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Nano-Micro Letters 2024年第10期16卷 543-560页

作者： Tufail Hassan Aamir Iqbal Byungkwon yoo Jun Young Jo Nilufer Cakmakci Shabbir Madad Naqvi Hyerim Kim Sungmin jung Noushad Hussain Ujala Zafar Soo Yeong Cho Seunghwan Jeong Jaewoo Kim jung Min Oh Sangwoon Park Youngjin Jeong Chong Min Koo School of Advanced Materials Science and Engineering Sungkyunkwan UniversitySeobu-ro 2066Jangan-guSuwon-siGyeonggi-do 16419Republic of Korea Department of Materials Science and Engineering Soongsil UniversitySeoul 06978Republic of Korea Institute of Advanced Composite Materials Korea Institute of Science and Technology92 Chudong-roBongdong-eupWanju-gunJeollabuk-do 55324Republic of Korea R&D Center INNOMXENE Co. Ltd.Daejeon 34365Republic of Korea School of Chemical Engineering Sungkyunkwan UniversitySeobu-ro 2066Jangan-guSuwon-siGyeonggi-do 16419Republic of Korea

Multifunctional,flexible,and robust thin films capable of operating in demanding harsh temperature environments are crucial for various cutting-edge *** study presents a multifunctional Janus film integrating highly-crystalline Ti_(3)C_(2)T_(x) MXene and mechanically-robust carbon nanotube(CNT)film through strong hydrogen *** hybrid film not only exhibits high electrical conductivity(4250 S cm^(-1)),but also demonstrates robust mechanical strength and durability in both extremely low and high temperature environments,showing exceptional resistance to thermal *** hybrid Janus film of 15μm thickness reveals remarkable multifunctionality,including efficient electromagnetic shielding effectiveness of 72 dB in X band frequency range,excellent infrared(IR)shielding capability with an average emissivity of 0.09(a minimal value of 0.02),superior thermal camouflage performance over a wide temperature range(−1 to 300℃)achieving a notable reduction in the radiated temperature by 243℃ against a background temperature of 300℃,and outstanding IR detection capability characterized by a 44%increase in resistance when exposed to 250 W IR *** multifunctional MXene/CNT Janus film offers a feasible solution for electromagnetic shielding and IR shielding/detection under challenging conditions.

关键词： MXene/carbon nanotube Janus film Electromagnetic interference shielding Infrared shielding Thermal camouflage Infrared detection

Galectin 3-binding protein(LGALS3BP)depletion attenuates hepatic fibrosis by reducing transforming growth factor-β1(TGF-β1)availability and inhibits hepatocarcinogenesis

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Cancer Communications 2024年第10期44卷 1106-1129页

作者： Dae-Hwan Kim Minjeong Sung Myong-Suk Park Eun-Gene Sun Sumin yoon Kyung Hyun yoo Kamalakannan Radhakrishnan Sung Yun jung Woo-Kyun Bae Sang-Hee Cho Ik-Joo Chung Department of Internal Medicine Division of Hematology and OncologyChonnam National University Medical SchoolHwasunSouth Korea Department of Internal Medicine Division of Hematology and OncologyChonnam National University Hwasun HospitalHwasunSouth Korea Combinatorial Tumor Immunotherapy MRC Center Chonnam National University Medical SchoolHwasunSouth Korea National Immunotherapy Innovation Center HwasunSouth Korea BioMedical Sciences Graduate Program Chonnam National UniversityHwasunSouth Korea Department of Biological Science SookmyungWomen’s UniversitySeoulSouth Korea Clinical Vaccine R&D Center Chonnam National UniversityHwasunSouth Korea Department of Biochemistry and Molecular Pharmacology Baylor College of MedicineHoustonTexasUSA

Background:Increased Galectin 3-binding protein(LGALS3BP)serum levels have been used to assess hepatic fibrosis stages and the severity of hepatocellular carcinoma(HCC).Considering the crucial role of transforming growth factor-β1(TGF-β1)in the emergence of these diseases,the present study tested the hypothesis that LGALS3BP regulates the TGF-β1 signaling ***:The expression levels of LGALS3BP and TGFB1 were analyzed in patients with metabolic dysfunction-associated steatohepatitis(MASH)and *** omics techniques,such as RNA-sequencing,transposaseaccessible chromatin-sequencing assay,and liquid chromatography-tandem mass spectrometry proteomics,were used to identify the regulatory mechanisms for the LGALS3BP-TGF-β1 *** effects of altered TGF-β1 signaling by LGALS3BP were investigated in conditional LGALS3BP-knockin and LGALS3BP-knockout ***:In patients with MASH and HCC,the levels of LGALS3BP and TGFB1 exhibited positive *** of LGALS3BP by the inflammatory cytokine interferonαin HCC cells or ectopic overexpression of LGALS3BP in hepatocytes promoted the expression levels of *** fibrosis was observed in the livers of hepatocyte-specific LGALS3BP-knockin mice,with increased TGFB1 ***3BP directly bound to and assembled integrinαV,an integral mediator required for releasing active TGF-β1 from extracellular latent complex with the rearranged F-actin *** released TGF-β1 activated JunB transcription factor,which in turn promoted the TGF-β1 positive feedback ***3BP deletion in the hepatocytes downregulated TGF-β1 signaling and CCl4 induced ***,LGALS3BP depletion hindered hepatocarcinogenesis by limiting the availability of fibrogenic TGF-β***:LGALS3BP plays a crucial role in hepatic fibrosis and carcinogenesis by controlling the TGF-β1 signaling pathway,making it a promising therapeutic target in TGF-β1-related diseases.

关键词： F-actin FAK hepatic carcinogenesis IntegrinαV Interferonα JunB LGALS3BP metabolic dysfuntion-associated steatohepatitis tensile force TGF-β1

Dynamic Inertia Response Support by Energy Storage System with Renewable Energy Integration Substation

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Journal of Modern Power Systems and Clean Energy 2020年第2期8卷 260-266页

作者： Yeuntae yoo Seungmin jung Gilsoo Jang Korea University SeoulKorea Hanbat National University DaejeonKorea

In recent years,the expansion of renewable energy in electric power systems has been increasing at such a rapid pace that it has started affecting frequency *** generators connected to the grid produce variable amounts of power,and in most cases have no inherent inertia response(IR)to the system ***,the high penetration of renewable generators in the system results in low inertia and frequency *** renewable generators account for a high proportion of the supply in a power system,the use of energy storage systems(ESSs)with frequency-support algorithms(in the place of synchronous generators)can stabilize the *** participation of ESSs in frequency support must be organized precisely,so that they are fully devoted to their own *** this paper,the frequency-support parameters of ESSs are calculated for achieving stable frequency response from a *** estimation and calibration process is conducted during the active power-order change of the ESSs in the substation,and is verified through electromagnetic-transients-including-DC(EMTDC)-based simulations.

关键词： Energy storage system(ESS) frequency response inertia renewable energy substation

High performance of TiO_(2)/Cu_(x)O photoelectrodes for regenerative solar energy storage in a vanadium photoelectrochemical cell

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Green Energy & Environment 2022年第4期7卷 704-711页

作者： Harin yoo Doohwan Lee jung Hyeun Kim Department of Chemical Engineering University of Seoul163 SiripdaeroDongdaemun-guSeoul02504South Korea

Photocatalysts for harvesting solar energy to either electricity or chemical fuels have attracted much attention recently, but they have big obstacles such as wide bandgaps and rapid charge recombinations to overcome for final applications. In this study, we investigates a useful method to utilize vanadium redox pairs, which are commonly applied for vanadium redox flow batteries, to diminish charge recombinations and thus to enhance photocurrent response in regenerative solar energy storage. The results reveal significant improvements in photocurrent density by forming cuprous and cupric oxides in TiO_(2)/Cu_(x)O electrodes under solar AM 1.5 illuminations using the vanadium photoelectrochemical storage cell at 0.025 mol L^(-1) of vanadium redox species in the acid electrolytes. In addition, the stabilized photocurrent density of the copper content optimized TiO_(2)/Cu_(x)O electrodes is almost tripled from the TiO_(2) only electrode because the charge recombinations can be mitigated with the content optimized TiO_(2)/Cu_(x)O electrodes. Therefore, the optimized TiO_(2)/Cu_(x)O electrode results in the highest charge storing performance in the catholyte chamber, and the roles of vanadium redox species are also clearly demonstrated.

关键词： Photocatalyst Photoelectrochemical Copper oxide Charge recombination Redox pairs

“Nanospace engineering”by the growth of nano metal-organic framework on dendritic fibrous nanosilica(DFNS)and DFNS/gold hybrids

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Nano Research 2020年第3期13卷 775-784页

作者： Ngoc Minh Tran Soeun jung Hyojong yoo Department of Materials Science and Chemical Engineering Hanyang UniversityAnsanGyeonggi-do15588Republic of Korea

Advanced hybrid nanomaterials(nanohybrids)with unique tailored morphologies and compositions have been used for the target-oriented catalysts due to the structural or supportive properties of each moiety and the synergistic properties of the individual *** rational design and development of nanohybrids by integrating highly porous silica into a nano metal-organic framework(NMOF)are expected to enable unique nanospace engineering in the resulting systems to optimize their utility in the target ***,we report the design and fabrication of advanced nanohybrids composed of dendritic fibrous nanosilica(DFNS)and DFNS/gold(DFNS/Au)hybrids as the core and zinc-based NMOF(Zn-NMOF)as the shell(DFNS@Zn-NMOF)through a solution-based *** combined fibrous morphology of DFNS and micropores of NMOF can be directly employed for nanospace engineering in the resulting multi-compositional and hierarchical systems in a controllable *** DFNS/Au dots@Zn-NMOF nanohybrid shows improved catalytic performance in the Knoevenagel condensation reaction,attributed mainly to the cooperative effect stemming from the suitably organized configurations of each component.

关键词： nanohybrids nanospace engineering dendritic fibrous nanosilica nano metal-organic framework cooperative catalytic performance

Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials

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npj Computational Materials 2021年第1期7卷 1171-1179页

作者： Dongsun yoo Jisu jung Wonseok Jeong Seungwu Han Department of Materials Science and Engineering and Research Institute of Advanced Materials Seoul National UniversitySeoulKorea Samsung Display Co. Ltd.1Samsung-roGiheung-guYongin-siGyeonggi-doKorea

The universal mathematical form of machine-learning potentials(MLPs)shifts the core of development of interatomic potentials to collecting proper training ***,the training set should encompass diverse local atomic environments but conventional approaches are prone to sampling similar configurations repeatedly,mainly due to the Boltzmann *** such,practitioners handpick a large pool of distinct configurations manually,stretching the development period *** overcome this hurdle,methods are being proposed that automatically generate training ***,we suggest a sampling method optimized for gathering diverse yet relevant configurations *** is achieved by applying the metadynamics with the descriptor for the local atomic environment as a collective *** a result,the simulation is automatically steered toward unvisited local environment space such that each atom experiences diverse chemical environments without *** apply the proposed metadynamics sampling to H:Pt(111),GeTe,and Si *** these examples,a small number of metadynamics trajectories can provide reference structures necessary for training high-fidelity *** proposing a semiautomatic sampling method tuned for MLPs,the present work paves the way to wider applications of MLPs to many challenging applications.

关键词： dynamics collective stretching