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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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Soleus arthrogenic muscle inhibition following acute lateral ankle sprain correlates with symptoms and ankle disability but not with postural control

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Journal of Sport and Health Science 2024年第4期13卷 559-568,F0003页

作者： Kyung-Min kim Joo-Sung kim Alan R.Needle Department of Sport Science Sungkyunkwan UniversitySuwon-si 16419Republic of Korea Department of Health and Human Performance Texas State UniversitySan MarcosTX 78666USA Department of Public Health&Exercise Science Appalachian State UniversityBooneNC 28608USA Department of Rehabilitation Science Appalachian State UniversityBooneNC 28608USA

Background:Acute lateral ankle sprains(ALAS)are associated with long-term impairments and instability tied to altered neural *** muscle inhibition(AMI)has been observed in this population;however,relationships with injury-related impairments are unclear,potentially due to the resting,prone position in which AMI is typically *** AMI during bipedal stance may provide a better understanding of this ***:AMI was assessed in 38 young adults(19 ALAS within 72 h of injury:10 males,21.4±2.7 years;19 healthy controls:10 males,21.9±2.2 years;mean±SD)using the Hoffmann reflex(H-reflex)during bipedal *** stimulation was administered to identify the _(max)imal H-reflex(H_(max))and _(max)imal motor response(M_(max))from the soleus,fibularis longus,and tibialis anterior *** primary outcome measure was the H_(max)/M_(max) *** outcomes included acute symptoms(pain and swelling),postural control during bipedal stance,and self-reported ***:No significant group-by-limb interactions were observed for any ***,a significant group main effect was observed in the soleus muscle(F(1,35)=6.82,p=0.013),indicating significantly lower H_(max)/M_(max) ratios following ALAS(0.38±0.20)compared to healthy controls(0.53±0.16).Furthermore,lower H_(max)/M_(max) ratios in the soleus significantly correlated with acute symptoms and self-reported function but not with postural ***:This study supports previous evidence of AMI in patients with ALAS,providing insight into neurophysiologic impacts of musculoskeletal *** results suggest that assessing AMI in a standing position following acute injury may provide valuable insight into how AMI develops and guide potential therapeutic options to curb and offset the formation of joint instability.

关键词： Acute injuries Balance Hoffmann reflex Neural excitability Patient-reported outcomes

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MXene-based hybrid materials for electrochemical and photoelectrochemical H_(2) generation

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Journal of Energy Chemistry 2024年第6期93卷 111-125,I0004页

作者： Jun Young kim Seung Hun Roh Chengkai Xia Uk Sim Jung Kyu kim School of Material Science and Engineering North University of ChinaTaiyuan 030051China School of Chemical Engineering Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea Hydrogen Energy Technology Laboratory Korea Institute of Energy Technology(KENTECH)NajuJeollanamdo 58330Republic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea

The conversion of solar energy to produce clean hydrogen fuel through water splitting is an emerging strategy for efficiently storing solar energy in the form of solar *** aligns with the increasing global demand for the development of an ideal energy alternative to fossil fuels that does not emit greenhouse ***(EC) and photoelectrochemical(PEC) water splitting technologies have garnered significant attention worldwide for advanced hydrogen solar fuel production in recent *** achieve sustainable green H_(2) production,it is essential to create efficient catalyst materials that are low-cost and can replace expensive noble metal-based *** characteristics make them an ideal catalyst material for the ***-dimensional MXenes with M_(n+1)X_(n) structure have been identified as a promising option for EC and PEC water splitting due to their superior hydrophilicity,metal-like conductivity,large surface area,and adjustable surface ***,we present a summary of recent advancements in the synthesis and performance enhancement methods for MXene hybrid materials in hydrogen production through EC and PEC water ***,we examine the challenges and insights associated with the rational design of MXene-based hybrid materials to facilitate efficient water splitting for sustainable solar fuel production.

关键词： MXene Hybrid materials EC PEC HER OER Water splitting

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Programmable directional color dynamics using plasmonics

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Microsystems & Nanoengineering 2024年第1期10卷 325-334页

作者： Gyurin kim Doeun kim Soeun Ko Jang-Hwan Han Juhwan kim Joo Hwan Ko Young Min Song Hyeon-Ho Jeong School of Electrical Engineering and Computer Science Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea Department of Semiconductor Engineering Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea Artificial Intelligence(AI)Graduate School Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea

Adaptive multicolor filters have emerged as key components for ensuring color accuracy and resolution in outdoor visual ***,the current state of this technology is still in its infancy and largely reliant on liquid crystal devices that require high voltage and bulky structural ***,we present a multicolor nanofilter consisting of multilayered‘active’plasmonic nanocomposites,wherein metallic nanoparticles are embedded within a conductive polymer *** nanocomposites are fabricated with a total thickness below 100 nm using a‘lithography-free’method at the wafer level,and they inherently exhibit three prominent optical modes,accompanying scattering phenomena that produce distinct dichroic reflection and transmission ***,a pivotal achievement is that all these colors are electrically manipulated with an applied external voltage of less than 1 V with 3.5 s of switching speed,encompassing the entire visible ***,this electrically programmable multicolor function enables the effective and dynamic modulation of the color temperature of white light across the warm-to-cool spectrum(3250 K-6250 K).This transformative capability is exceptionally valuable for enhancing the performance of outdoor optical devices that are independent of factors such as the sun’s elevation and prevailing weather conditions.

关键词： directional prevailing exceptional

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Heterostructured nickel-cobalt metal alloy and metal oxide nanoparticles as a polysulfide mediator for stable lithium-sulfur full batteries with lean electrolyte

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Carbon Energy 2024年第7期6卷 163-177页

作者： Hyeona Park Suyeong Lee Hyerim kim Hyunyoung Park Hun kim Jongsoon kim Marco Agostini Yang-Kook Sun Jang-Yeon Hwang Department of Energy Engineering Hanyang UniversitySeoulRepublic of Korea LG Energy Solution LtdCTOLG Science ParkSeoulRepublic of Korea Department of Energy Science Sungkyunkwan UniversitySuwonRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea Dipartimento di Chimica e Tecnologia del Farmaco Universitàdi Roma La SapienzaRomaItaly Department of Battery Engineering Hanyang UniversitySeoulRepublic of Korea

Batteries that utilize low-cost elemental sulfur and light metallic lithium as electrodes have great potential in achieving high energy ***,building a lithium-sulfur(Li-S)full battery by controlling the electrolyte volume generally produces low practical energy because of the limited electrochemical Li-S ***,the high energy/high performance of a Li-S full battery with practical sulfur loading and minimum electrolyte volume is reported.A unique hybrid architecture configured with Ni-Co metal alloy(NiCo)and metal oxide(NiCoO_(2))nanoparticles heterogeneously anchored in carbon nanotube-embedded selfstanding carbon matrix is fabricated as a host for *** work demonstrates the considerable improvement that the hybrid structure's high conductivity and satisfactory porosity promote the transport of electrons and lithium ions in Li-S *** experimental and theoretical validations,the function of NiCo and NiCoO_(2) nanoparticles as an efficient polysulfide mediator is *** particles afford polysulfide anchoring and catalytic sites for Li-S redox reaction,thus improving the redox conversion *** at high sulfur loading,the nanostructured Ni-Co metal alloy and metal oxide enable to have stable cycling performance under lean electrolyte conditions both in half-cell and full-cell batteries using a graphite anode.

关键词： full cell high energy lean electrolyte Li-S batteries polysulfide mediator

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Analysis of the Oscillatory Flows of Multiple Shock Waves in a Constant Area Duct

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Journal of Thermal Science 2024年第3期33卷 794-806页

作者： K JAMES Jintu kim Heuy Dong Department of Mechanical Engineering Andong National UniversityAndong36729Republic of Korea CAD-IT Korea Co. Ltd.Seoul08591Republic of Korea

The oscillatory response of multiple shock waves to downstream perturbations in a supersonic flow is studied numerically in a rectangular *** shock waves are formed inside the duct at a shock Mach number of *** duct has an exit height of H,and the effect of duct resonance on multiple shock oscillations is investigated by attaching exit ducts of lengths 0H,50H,and *** downstream disturbance frequency varied from 10 Hz to 200 Hz to explore the oscillation characteristics of the multiple shock *** oscillatory response of shock waves under self-excited and forced oscillation conditions are analyzed in terms of wall static pressure,shock train leading-edge location,shock train length,and the size of the separation *** extent of the initial shock location increases with an increase in exit duct length for the self-excited oscillation *** analysis of the shock train leading edge and the spectral analysis of wall static pressure variations are *** variation in the shock train length is analyzed using the pressure ratio method for self-excited as well as forced *** RMS amplitude of the normalized shock train length(ζ_(ST))increases with an increase in the exit duct length for the self-excited oscillation *** the downstream perturbation frequency is increased,ζ_(ST)is decreased for exit duct *** all exit duct designs and downstream forcing frequencies,the size of the separation bubble grows and shrinks during the shock oscillations,demonstrating the dependence on duct resonance and forced oscillations.

关键词： shock train downstream disturbance supersonic flow shock wave boundary layer interaction duct resonance flow separation

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Malware Detection Using Dual Siamese Network Model

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Computer Modeling in Engineering & Sciences 2024年第10期141卷 563-584页

作者： ByeongYeol An JeaHyuk Yang Seoyeon kim Taeguen kim Department of Software Convergence Soonchunhyang UniversityAsan31538Republic of Korea Department of Mobility Convergence Security Soonchunhyang UniversityAsan31538Republic of Korea Department of Information Security Engineering Soonchunhyang UniversityAsan31538Republic of Korea

This paper proposes a new approach to counter cyberattacks using the increasingly diverse malware in cyber *** signature detection methods that utilize static and dynamic features face limitations due to the continuous evolution and diversity of new ***,machine learning-based malware detection techniques,such as Convolutional Neural Networks(CNN)and Recurrent Neural Networks(RNN),have gained *** these methods demonstrate high performance by leveraging static and dynamic features,they are limited in detecting new malware or variants because they learn based on the characteristics of existing *** overcome these limitations,malware detection techniques employing One-Shot Learning and Few-Shot Learning have been *** on this,the Siamese Network,which can effectively learn from a small number of samples and perform predictions based on similarity rather than learning the characteristics of the input data,enables the detection of new malware or *** propose a dual Siamese network-based detection framework that utilizes byte images converted frommalware binary data to grayscale,and opcode frequency-based images generated after extracting opcodes and converting them into *** proposed framework integrates two independent Siamese network models,one learning from byte images and the other from opcode frequency-based *** detection models trained on the different kinds of images generated separately apply the L1 distancemeasure to the output vectors themodels generate,calculate the similarity,and then apply different weights to each *** proposed framework achieved a malware detection accuracy of 95.9%and 99.83%in the experimentsusingdifferentmalware *** experimental resultsdemonstrate that ourmalware detection model can effectively detect malware by utilizing two different types of features and employing the dual Siamese network-based model.

关键词： Siamese network malware detection few-shot learning

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Liquid crystal-integrated metasurfaces for an active photonic platform

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Opto-Electronic Advances 2024年第6期7卷 5-29页

作者： Dohyun Kang Hyeonsu Heo Younghwan Yang Junhwa Seong Hongyoon kim Joohoon kim Junsuk Rho 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 Department of Electrical Engineering Pohang University of Science and Technology(POSTECH)Pohang 36763Republic of Korea POSCOPOSTECH-RIST Convergence Research Center for Flat Optics and Metaphotonics Pohang 37673Republic of Korea National Institute of Nanomaterials Technology(NINT) Pohang 37673Republic of Korea

Metasurfaces have opened the door to next-generation optical devices due to their ability to dramatically modulate electromagnetic waves at will using periodically arranged ***,metasurfaces typically have static optical responses with fixed geometries of nanostructures,which poses challenges for implementing transition to technology by replacing conventional optical *** solve this problem,liquid crystals(LCs)have been actively employed for designing tunable metasurfaces using their adjustable birefringent in real ***,we review recent studies on LCpowered tunable metasurfaces,which are categorized as wavefront tuning and spectral *** to numerous reviews on tunable metasurfaces,this review intensively explores recent development of LC-integrated *** the end of this review,we briefly introduce the latest research trends on LC-powered metasurfaces and suggest further directions for improving *** hope that this review will accelerate the development of new and innovative LC-powered devices.

关键词： tunable metasurface liquid crystal active metasurface electrically tunable optical system

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Boosting the catalytic activity toward oxygen reduction via a heterostructure of porous iron oxide-decorated 2D NiO/NG nanosheets

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Journal of Energy Chemistry 2024年第6期93卷 669-681,I0016页

作者： Kakali Maiti Matthew T.Curnan Hyung Jun kim Kyeounghak kim Jeong Woo Han Department of Chemical Engineering Pohang University of Science and Technology(POSTECH)PohangGyeongbuk 37673Republic of Korea Department of Materials Science and Engineering Research Institute of Advanced MaterialsSeoul National UniversitySeoul 08826Republic of Korea Department of Chemical Engineering Clean-Energy Research InstituteHanyang UniversitySeoul 04763Republic of Korea CSIR-Institute of Minerals and Materials Technology RRL CampusAcharya ViharBhubaneswarOdisha 751013India

As a noble metal substitute,two-dimensional(2D)hierarchical nano-frame structures have attracted great interest as candidate catalysts due to their remarkable advantages-high intrinsic activity,high electron mobility,and straightforward surface ***,they may replace Pt-based catalysts in oxygen reduction reaction(ORR)***,a simple method is developed to design hierarchical nano-frame structures assembled via 2D NiO and N-doped graphene(NG)*** procedure can yield nanostructures that satisfy the criteria correlated with improved electrocatalytic performance,such as large surface area,numerous undercoordinated atoms,and high defect ***,porous NG nanosheet architectures,featuring NiO nanosheets densely coordinated with accessible holey Fe_(2)O_(3) moieties,can enhance mesoporosity and balance *** improvements can facilitate charge transport and expose formerly inaccessible reaction sites,maximizing active site density *** functional theory(DFT)calculations reveal favored O_(2) adsorption and dissociation on Fe_(2)O_(3) hybrid structures when supported by 2D NiO and NG nanomaterials,given 2D materials donated charge to Fe_(2)O_(3) active *** systematic studies reveal that synergistic contributions are responsible for enriching the catalytic activity of Fe_(2)O_(3)@NiO/NG in alkaline media-encompassing internal voids and pores,unique hierarchical support structures,and concentrated N-dopant and bimetallic atomic ***,this work expands the toolbox for designing and synthesizing highly efficient 2D/2D shelled functional nanomaterials with transition metals,endeavoring to benefit energy conversion and related ORR applications.

关键词： N-doped graphene Holey Fe_(2)O_(3)nanocrystals NiO nanosheets High catalytic performance ORR

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Hydrangea serrata extract exerts tumor inhibitory activity against hepatocellular carcinoma HepG2 cells via inducing p27/CDK2-mediated cell cycle arrest and apoptosis

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Asian Pacific Journal of Tropical Biomedicine 2024年第2期14卷 65-72,I0002-I0005页

作者： Ye-eun kim Jeonghye Hwang Ki-Young kim Graduate School of Biotechnology Kyung Hee UniversitySeocheonGiheungYonginGyeonggi-do 446-701Republic of Korea Department of Genetics and Biotechnology College of Life SciencesKyung Hee UniversitySeocheonGiheungYonginGyeonggi-do 446-701Republic of Korea

Objective:To examine the inhibitory effect of Hydrangea serrata extract against hepatocellular carcinoma HepG2 cells and its underlying ***:The effects of Hydrangea serrata extract on growth inhibition of tumor cells and spheroids were assessed using MTT and 3D culture *** real-time PCR and Western blot analyses were employed to investigate the changes in mRNA and protein expression levels of molecules related to cell cycle and ***:Hydrangea serrata extract effectively inhibited the growth of both tumor cells and *** extract also significantly upregulated p27 mRNA expression and downregulated CDK2 mRNA expression,leading to cell cycle ***,increased BAX/Bcl-2 ratio as well as caspase-9 and-3 were observed after treatment with Hydrangea serrata extract,indicating the induction of tumor cell ***:Hydrangea serrata extract has the potential to alleviate tumors by effectively modulating cell-cycle-related gene expressions and inducing apoptosis,thereby inhibiting tumor growth.

关键词： Hydrangea serrata Hepatocellular carcinoma Liver cancer Anticancer Cell cycle arrest Apoptosis

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