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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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Functionally graded structure of a nitride-strengthened Mg_(2)Si-based hybrid composite

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Journal of Magnesium and Alloys 2024年第3期12卷 1239-1256页

作者： Jeongho Yang Woongbeom Heogh Hogi Ju Sukhyun Kang Tae-Sik Jang Hyun-Do Jung Mohammad Jahazi Seung Chul Han Seong Je park Hyoung Seop Kim Susmita Bose Amit Bandyopadhyay Martin Byung-Guk Jun Young won Kim Dae-kyeom Kim Rigoberto CAdvincula Clodualdo Aranas Jr Sang Hoon Kim School of Mechanical Engineering Pusan National UniversityBusan 46241Republic of Korea Department of Mechanical Design Engineering Hanyang UniversitySeoul 04763Republic of Korea Process Research 3 Team LG Display Co.Ltd.PajuGyeonggi-do 10845Republic of Korea Department of Materials Science and Engineering Chosun UniversityGwangju 61452Republic of Korea Institute of Well-Aging Medicare&Chosun University LAMP Center Chosun UniversityGwangju 61452Republic of Korea Division of Materials Science and Engineering Hanyang UniversitySeoul 04763Republic of Korea Department of Mechanical Engineering École de Technologie SupérieureMontrealQuebec H3C 1K3Canada Material&Component Convergence R&D Center Korea Construction Equipment Technology InstituteGunsanJeollabuk-do 54002Republic of Korea School of Mechanical and Aerospace Engineering Nanyang Technological UniversitySingapore 639798Singapore Graduate Institute of Ferrous&Eco Materials Technology Pohang University of Science and TechnologyPohangGyeongsangbuk-do 37673Republic of Korea Advanced Institute for Materials Research Tohoku UniversitySendai 980-8577Japan Institute for Convergence Research and Education in Advanced Technology Yonsei UniversitySeoul 03722Republic of Korea School of Mechanical and Materials Engineering Washington State UniversityPullmanWashington 99164USA School of Mechanical Engineering Purdue UniversityWest LafayetteIndiana 47907USA Research Institute of Advanced Manufacturing Technology Korea Institute of Industrial TechnologyIncheon 21999Republic of Korea Department of Macromolecular Science and Engineering Case Western Reserve UniversityClevelandOhio 44106USA Department of Chemical and Biomolecular Engineering and Joint Institute for Advanced Materials University of TennesseeKnoxvilleTennessee 37996USA Center for Nanophase Materials and Sciences Oak Ridge National LaboratoryOak RidgeTennessee 37830USA Department of Mechanical Engineering University of New BrunswickFrederictonNew Brunswick E3B 5A3Cana

The ex-situ incorporation of the secondary SiC reinforcement,along with the in-situ incorporation of the tertiary and quaternary Mg_(3)N_(2) and Si_(3)N_(4) phases,in the primary matrix of Mg_(2)Si is employed in order to provide ultimate wear resistance based on the laser-irradiation-induced inclusion of N_(2) gas during laser powder bed *** is substantialized based on both the thermal diffusion-and chemical reactionbased metallurgy of the Mg_(2)Si–SiC/nitride hybrid *** study also proposes a functional platform for systematically modulating a functionally graded structure and modeling build-direction-dependent architectonics during additive *** strategy enables the development of a compositional gradient from the center to the edge of each melt pool of the Mg_(2)Si–SiC/nitride hybrid ***,the coefficient of friction of the hybrid composite exhibits a 309.3%decrease to–1.67 compared to–0.54 for the conventional nonreinforced Mg_(2)Si structure,while the tensile strength exhibits a 171.3%increase to 831.5 MPa compared to 485.3 MPa for the conventional *** outstanding mechanical behavior is due to the(1)the complementary and synergistic reinforcement effects of the SiC and nitride compounds,each of which possesses an intrinsically high hardness,and(2)the strong adhesion of these compounds to the Mg_(2)Si matrix despite their small sizes and low concentrations.

关键词： Laser powder bed fusion Mg_(2)Si-SiC/nitride hybrid composite Both the thermal diffusion-and chemical reaction-based metallurgy Functionally graded structure Compositional gradient Wear resistance.

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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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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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Survival benefit of concurrent chemoradiotherapy for advanced ampulla of Vater cancer

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World Journal of Clinical Cases 2024年第2期12卷 267-275页

作者： Chae Hwa Kwon Hyung Il Seo dong Uk Kim Sung Yong Han Suk Kim Nam Kyung Lee Seung Baek Hong Ji Hyun Ahn Young Mok park Byeong Gwan Noh BioMedical Research Institute Pusan National University HospitalBusan 49241South Korea Department of Surgery Pusan National University School of Medicine and Biomedical Research InstitutePusan National University HospitalBusan 49241South Korea Department of Internal Medicine Pusan National University School of Medicine and Biomedical Research InstitutePusan National University HospitalBusan 49241South Korea Department of Radiology Pusan National University School of Medicine and Biomedical Research InstitutePusan National University HospitalBusan 49241South Korea Department of Pathology and Biomedical Research Institute Pusan National University HospitalBusan 49241South Korea

BACKGROUND Currently,there is no standard adjuvant therapy for patients with resected ampulla of Vater(AoV)*** To evaluate the effectiveness of adjuvant concurrent chemoradiotherapy(CCRT)in patients with advanced AoV cancer who underwent curative *** This single-centered,retrospective study included 29 patients with advanced AoV cancer who underwent pancreaticoduodenectomy between 2006 and *** impact of CCRT on advanced AoV cancer was *** The 1-,3-,and 5-yr recurrence-free survival(RFS)rates for patients with advanced AoV cancer were 82.8%,48.3%,and 40.8%,respectively,and the overall survival(OS)rates were 89.7%,62.1%,and 51.7%,***-cular invasion was found to be a significant risk factor for RFS and OS in patients with advanced AoV cancer in the univariate analysis,whereas T stage and lymph node metastasis were significantly associated with OS in the multivariate *** to the patients who did not receive adjuvant CCRT,those who received adjuvant CCRT did not show statistically significant improvements in the RFS and OS,although they had a significantly lower average age and significantly higher platelet-to-lymphocyte *** Adjuvant CCRT did not improve survival outcomes in patients with advanced AoV *** findings contribute to existing knowledge on the effectiveness of CCRT in this patient population and provide important insights for clinical decision-making.

关键词： Advanced ampulla of Vater cancer Adjuvant concurrent chemoradiotherapy Recurrence Survival Vater cancer

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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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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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Paleozoic tectonic evolution of the proto-Korean Peninsula along the East Asian continental margin from detrital zircon U-Pb geochronology and Hf isotope geochemistry

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Geoscience Frontiers 2024年第1期15卷 97-117页

作者： Yirang Jang Sung won Kim Vinod O.Samuel Sanghoon Kwon Seung-Ik park M.Santosh Keewook Yi Department of Earth and Environmental Sciences Chonnam National UniversityGwangju 61186Republic of Korea Geology Division Korea Institute of Geoscience and Mineral ResourcesDaejeon 34132Republic of Korea Department of Earth System Sciences Yonsei UniversitySeoul 03722Republic of Korea Department of Geology Kyungpook National UniversityDaegu 41566Republic of Korea School of Earth Sciences and Resources China University of Geosciences BeijingBeijing 100083China Department of Earth Science University of AdelaideAdelaide SA 5005Australia Yonsei Frontiers Lab Yonsei UniversitySeoul 03722Republic of Korea Division of Earth and Environmental Sciences Korea Basic Science InstituteChungbuk 28119Republic of Korea

Detrital zircon geochronology and Hf isotope analysis can be used for inferring provenance characteristics,and to evaluate the tectonic evolution of sedimentary basins and their link with regional *** Paleozoic sequences of the Okcheon Belt consist of the Lower Paleozoic Joseon and the Upper Paleozoic Pyeongan supergroups with Middle Paleozoic hiatus locally on top of the Neoproterozoic bimodal volcanic rocks,reflecting an intracontinental rift setting between the two basements(*** and Yeongnam massifs)at southern part of the Korean *** detrital zircon U-Pb ages and Lu-Hf isotope results show that all these Paleozoic strata commonly have Paleoproterozoic and Paleozoic zircon ages with rare Meso-to Neoproterozoic *** individual zircon populations display following features,allowing estimation of their sedimentary provenances:(i)The Paleoproterozoic zircons(ca.1.85 Ga and 2.50 Ga)with similar ranges ofεHf(t)values are most common in the basement rocks of the Korean Peninsula,and were sourced from both the Gyeonggi and Yeongnam massifs.(ii)The Meso-to Neoproterozoic zircons,preserved only in the Middle to Late Cambrian clastic sedimentary rocks within the carbonate sequences probably reflect proximal provenance.(iii)The youngest Paleozoic zircons of each formation,almost coincident with their deposition ages,suggest presence of syndepositional magmatism,indicating proximal magmatic sources during their deposition.(iv)The Cambrian-Ordovician zircons,from the Lower Paleozoic sequences,but rare in the successive Upper Paleozoic sequences,suggest a provenance change after the hiatus between the two sedimentary successions.(v)The Permian zircons showing differentεHf(t)values indicate that detrital sources were varied at that *** integrated results in our study suggest provenance variability linked to diverse tectonic environments,reflecting prolonged subduction-related crustal evolution of the proto-Korean Peninsula during the Paleozo

关键词： Detrital zircon U-Pb and Hf isotopes Paleozoic metasedimentary rocks Okcheon Belt Taebaeksan zone Korean Peninsula

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