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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： Hwanyeol park Yunseok Kim Seulwon Choi Ho Jun Kim Department of Display Materials Engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea Department of Mechanical Engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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Electrically tunable third-harmonic generation using intersubband polaritonic metasurfaces

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Light(Science & Applications) 2024年第8期13卷 1666-1674页

作者： Seongjin park Jaeyeon Yu Gerhard Boehm Mikhail A.Belkin Jongwon Lee Department of Electrical Engineering Ulsan National Institute of Science and Technology(UNIST)UlsanRepublic of Korea Walter Schottky Institute Technical University of MunichGarchingGermany

Nonlinear intersubband polaritonic metasurfaces,which integrate giant nonlinear responses derived from intersubband transitions of multiple quantum wells(MQWs)with plasmonic nanoresonators,not only facilitate efficient frequency conversion at pump intensities on the order of few tens of kW cm^(-2)but also enable electrical modulation of nonlinear responses at the individual meta-atom level and dynamic beam *** electrical modulation characteristics of the magnitude and phase of the nonlinear optical response are realized through Stark tuning of the resonant intersubband *** this study,we report,for the first time,experimental implementations of electrical modulation characteristics of mid-infrared third-harmonic generation(THG)using an intersubband polaritonic metasurface based on MQW with electrically tunable third-order nonlinear ***,we achieved a 450%modulation depth of the THG signal,86%suppression of zero-order THG diffraction tuning based on local phase tuning exceeding 180 degrees,and THG beam steering using phase *** work proposes a new route for electrically tunable flat nonlinear optical elements with versatile functionalities.

关键词： tunable tuning pump

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Azimuthal rotation-controlled nanoinscribing for continuous patterning of period-and shapetunable asymmetric nanogratings

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Microsystems & Nanoengineering 2024年第3期10卷 207-218页

作者： Useung Lee Hyein Kim Dong Kyo Oh Nayeong Lee Jonggab park Jaewon park Hyunji Son Hyunchan Noh Junsuk Rho Jong G.Ok Department of Mechanical and Automotive Engineering Seoul National University of Science and TechnologySeoul 01811Republic of Korea Department of Mechanical Engineering Pohang University of Science and Technology(POSTECH)Pohang 37673Republic of Korea Department of Chemical Engineering Pohang University of Science and Technology(POSTECH)Pohang 37673Republic of Korea POSCO-POSTECH-RIST Convergence Research Center for Flat Optics and Metaphotonics Pohang 37673Republic of Korea National Institute of Nanomaterials Technology(NINT) Pohang 37673Republic of Korea Present address:Department of Mechanical Engineering Korea University145 Anam-roSeongbuk-guSeoul 02841Republic of Korea Research Team Hyundai Motor Group150 Hyundaiyeonguso-roHwaseong-siGyeonggi 18280Republic of Korea

We present an azimuthal-rotation-controlled dynamic nanoinscribing(ARC-DNI)process for continuous and scalable fabrication of asymmetric nanograting structures with tunable periods and shape profiles.A sliced edge of a nanograting mold,which typically has a rectangular grating profile,slides over a polymeric substrate to induce its burrfree plastic deformation into a linear *** this continuous nanoinscribing process,the“azimuthal angle,”that is,the angle between the moving direction of the polymeric substrate and the mold’s grating line orientation,can be controlled to tailor the period,geometrical shape,and profile of the inscribed *** modulating the azimuthal angle,along with other important ARC-DNI parameters such as temperature,force,and inscribing speed,we demonstrate that the mold-opening profile and temperature-and time-dependent viscoelastic polymer reflow can be controlled to fabricate asymmetric,blazed,and slanted nanogratings that have diverse geometrical profiles such as trapezoidal,triangular,and ***,period-and profile-tunable ARC-DNI can be utilized for the practical fabrication of diverse optical devices,as is exemplified by asymmetric diffractive optical elements in this study.

关键词： tunable asymmetric rotation

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Body-Shaping Membrane to Regenerate Breast Fat by Elastic Structural Holding

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Research 2024年第1期2023卷 165-180页

作者： Hye-Seon Kim Jeongeun park Hyun-Su Ha Sewoom Baek Chan Hee Lee Kyubae Lee Suji park Jueun Kim Se Won Yi Hak-Joon Sung Department of Medical Engineering Graduate School of Medical ScienceBrain Korea 21 ProjectYonsei University College of MedicineSeoul 03722Republic of Korea TMD LAB Co.Ltd. 6th Floor31Gwangnaru-ro 8-gilSeongdong-guSeoul 04799Republic of Korea

Tissue regeneration requires structural holding and movement support using tissue-type-specific aids such as bone casts,skin bandages,and joint ***,an unmet need exists in aiding breast fat regeneration as the breast moves following continuous body motion by exposing the breast fat to dynamic ***,the concept of elastic structural holding is applied to develop a shape-fitting moldable membrane for breast fat regeneration(“adipoconductive”)after surgical defects are *** membrane has the following key characteristics:(a)It contains a panel of honeycomb structures,thereby efficiently handling motion stress through the entire membrane;(b)a strut is added into each honeycomb in a direction perpendicular to gravity,thereby suppressing the deformation and stress concentration upon lying and standing;and(c)thermo-responsive moldable elastomers are used to support structural holding by suppressing large deviations of movement that occur *** elastomer became moldable upon a temperature shift above T_(m).The structure can then be fixed as the temperature *** a result,the membrane promotes adipogenesis by activating mechanotransduction in a fat miniature model with pre-adipocyte spheroids under continuous shaking in vitro and in a subcutaneous implant placed on the motion-prone back areas of rodents in vivo.

关键词： thereby shaking Elastic

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Adhesion of Technical Lignin-Based Non-Isocyanate Polyurethane Adhesives for Wood Bonding

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Journal of Renewable Materials 2024年第7期12卷 1187-1205页

作者： Jaewook Lee Byung-Dae park Qinglin Wu Department of Wood and Paper Science Kyungpook National UniversityDaegu41566Korea School of Renewable Natural Resources Louisiana State UniversityBaton RougeLA70806USA

Lignin is the most abundant aromatic natural polymer,and receiving great attention in replacing various petro-leum-based *** aim of this study is to investigate the feasibility of technical lignin as a polyol for the synthesis of non-isocyanate polyurethane(NIPU)adhesives to substitute current polyurethane(PU)adhesives that have been synthesized with toxic isocyanate and *** hardwood kraft lignin(C-HKL)was extracted from black liquor from a pulp mill followed by acetone fractionation to obtain acetone soluble-HKL(AS-HKL).Then,C-HKL,AS-HKL,and softwood sodium lignosulfonate(LS)were used for the synthesis of technical lignin-based NIPU adhesives through carbonation and polyamination and silane as a *** adhesion per-formance was determined for *** spectra showed the formation of urethane bonds and the reaction between lignin and *** NIPU adhesives prepared with C-HKL showed the highest adhesion strength among the three lignin-based NIPU *** the silane addition level increased,the adhesion strength of NIPU adhesives increased whereas formaldehyde emission decreased for all NIPU adhesives *** results indicate that NIPU adhesives based on technical kraft lignin have a great potential as polyol for the synth-esis of bio-based NIPU adhesives for wood bonding.

关键词： Technical lignin non-isocyanate polyurethane wood adhesives adhesion strength formaldehyde emission

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An Efficient Smoothing and Thresholding Image Segmentation Framework with Weighted Anisotropic-lsotropicTotalVariation

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Communications on Applied Mathematics and Computation 2024年第2期6卷 1369-1405页

作者： Kevin Bui Yifei Lou Fredrick park Jack Xin Department of Mathematics University of CaliforniaIrvineIrvineCA 92697-3875USA Department of Mathematics University of North CarolinaChapel HillChapel HillNC 27599.USA Department of Mathematics and Computer Science Whittier CollegeWhittierCA 90602USA

In this paper,we design an efficient,multi-stage image segmentation framework that incorporates a weighted difference of anisotropic and isotropic total variation(AITV).The segmentation framework generally consists of two stages:smoothing and thresholding,thus referred to as smoothing-and-thresholding(SaT).In the first stage,a smoothed image is obtained by an AITV-regularized Mumford-Shah(MS)model,which can be solved efficiently by the alternating direction method of multipliers(ADMMs)with a closed-form solution of a proximal operator of the l_(1)-αl_(2) *** convergence of the ADMM algorithm is *** the second stage,we threshold the smoothed image by K-means clustering to obtain the final segmentation *** experiments demonstrate that the proposed segmentation framework is versatile for both grayscale and color images,effcient in producing high-quality segmentation results within a few seconds,and robust to input images that are corrupted with noise,blur,or *** compare the AITV method with its original convex TV and nonconvex TVP(O

关键词： Image segmentation Non-convex optimization Mumford-Shah(MS)model Alternating direction method of multipliers(ADMMs) Proximal operator

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Interfacial modulation of bifunctional electrolyte additive engineering for dendrite-free and robust lithium metal anode

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Journal of Energy Chemistry 2024年第10期97卷 120-127页

作者： Mahammad Rafi Shaik Yongmin park Young-Kwang Jung Won Bin Im Division of Materials Science and Engineering Hanyang University Department of Chemical Engineering and Biotechnology University of Cambridge

Anode materials for rechargeable electric car batteries are obtained from Li-metal owing to their extremely high specific capacity and low redox ***,safety concerns related to dendrite formation on the anode surface caused by the uneven distribution of Li-ions during the discharge process interfere with the use of Li-metal in industrial *** this study,methyl vinyl sulfone（MVS）,a sulfone-based functional electrolyte additive,is used in an additive engineering strategy to control Lielectrolyte interactions and address the aforementioned *** dendrite growth may be restricted,and transition metal degradation on the surface of the cathode can be reduced by the MVS-derived functional electrolyte additive interfacial *** electrochemical performance of an ethylene carbonate/dimethyl carbonate（EC/DMC）+1 wt% MVS Li-metal anode of a Li||Li symmetric cell exhibits remarkable cycle stability,maintaining a low overvoltage for over 750 h at 1 mA cm-2,and capacity of 1 mA h ***,LiNi0.8Co0.1Mn0.1O2（NCM811） full cells with the MVS additive exhibit enhanced electrochemical stability for 250 cycles at a current density of 100 mA *** study provides an innovative approach for stabilizing the metal-electrolyte interfacial layer that may be used for practical applications in metal-based rechargeable batteries.

关键词： Bifunctional electrolyte Dendrite-free Electrolyte additive Interfacial layer Lithium rechargeable battery

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Extracellular vesicles for neural regeneration after spinal cord injury

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Neural Regeneration Research 2024年第3期19卷 491-492页

作者： Young-Ju Lim Wook-Tae park Gun Woo Lee Department of Orthopedic Surgery Yeungnam University Medical CenterYeungnam University College of MedicineDaeguKorea

What is spinal cord injury:Spinal cord injury(SCI)is the damage to the structure of the bundles of cells and nerves that communicate signals from the brain to the body and *** pathology of SCI includes both primary and secondary injuries(Morales et al.,2016).Physical forces such as compression,shearing,contusion,and tearing are major causes of primary injury in *** are two main processes in primary injury:acute and *** acute phase includes traumatic disruption of axons and hemorrhage of the blood vessels around the spinal *** injury to the vessels can lead to increased edema within the neural and cord tissues,susceptibility to infiltration by microglia and astrocytes,excitotoxicity,and ***,disruption of the blood-spinal cord barrier results in the release of inflammatory cytokines from specific cells and vessels.

关键词： acute injuries nerves

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NOON-state interference in the frequency domain

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Light(Science & Applications) 2024年第5期13卷 843-851页

作者： Dongjin Lee Woncheol Shin Sebae park Junyeop Kim Heedeuk Shin Department of Physics Pohang University of Science and Technology(POSTECH)Pohang 37673South Korea

The examination of entanglement across various degrees of freedom has been pivotal in augmenting our understanding of fundamental physics,extending to high dimensional quantum states,and promising the scalability of quantum *** this paper,we demonstrate the photon number path entanglement in the frequency domain by implementing a frequency beam splitter that converts the single-photon frequency to another with 50%probability using Bragg scattering four-wave *** two-photon NOON state in a single-mode fiber is generated in the frequency domain,manifesting the two-photon interference with two-fold enhanced resolution compared to that of single-photon interference,showing the outstanding stability of the *** successful translation of quantum states in the frequency domain will pave the way toward the discovery of fascinating quantum phenomena and scalable quantum information processing.

关键词： quantum state showing

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Acetylacetone-TiO2 Promoted Large Area Compatible Cascade Electron Transport Bilayer for Efficient Perovskite Solar Cells

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Energy & Environmental Materials 2024年第2期7卷 225-232页

作者： Hyong Joon Lee Jin Kyoung park Jin Hyuck Heo Sang Hyuk Im Department of Chemical and Biological Engineering Korea University

In designing efficient perovskite solar cells（PSCs）,the selection of suitable electron transport layers（ETLs） is critical to the final device performance as they determine the driving force for selective charge ***2nanoparticles（NPs） based ETLs have been a popular choice for PSCs due to superior electron mobility,but their relatively deep-lying conduction band energy levels(ECB) result in substantial potential ***,TiO2NPs establish favorable band alignment owing to shallower ECB,but their low intrinsic mobility and abundant surface trap sites impede the final *** this reason,constructing a cascaded bilayer ETL is highly desirable for efficient PSCs,as it can rearrange energy levels and exploit on advantages of an individual *** this study,we prepare SnO2NPs and acetylacetone-modified TiO2（Acac-TiO2） NPs and implement them as bilayer SnO2/Acac-TiO2（BST） ETL,to assemble cascaded energy band ***2contributes to rapid charge carrier transport from high electron mobility while Acac-TiO2minimizes band-offset and effectively suppresses interfacial ***,the optimized BST ETL generates synergistic influence and delivers power conversion efficiency（PCE） as high as 23.14% with open-circuit voltage(VOC) reaching 1.14 ***,the BST ETL is transferred to a large scale and the corresponding mini module demonstrates peak performance of 18.39% PCE from 25 cm2aperture ***,the BST-based mini module exhibit excellent stability,maintaining83.1% of its initial efficiency after 1000 h under simultaneous 1 Sun lightsoaking and damp heat（85℃/RH 85%） environment.

关键词： acetylacetone large area perovskite solar cells TiO2

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