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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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Mathematical Modeling of Cell Polarity Establishment of Budding Yeast

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Communications on Applied Mathematics and Computation 2024年第1期6卷 218-235页

作者： Yue Liu jun Xie Hay-Oak park Wing-Cheong Lo Department of Mathematics City University of Hong KongTat Chee AvenueKowloonHong KongChina Department of Molecular Genetics The Ohio State UniversityColumbusOHUSA

The budding yeast Saccharomyces cerevisiae is a powerful model system for studying the cell polarity *** cell polarization process is regulated by signaling molecules,which are initially distributed in the cytoplasm and then recruited to a proper location on the cell membrane in response to spatial cues or *** of these signaling molecules involves complex regulation,so the mathematical models become a useful tool to investigate the mechanism behind the *** this review,we discuss how mathematical modeling has shed light on different regulations in the cell *** also propose future applications for the mathematical modeling of cell polarization and morphogenesis.

关键词： Budding yeast Cdc42 Morphogenesis Septin Mathematical models

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M1-polarized macrophage-derived cellular nanovesicle-coated lipid nanoparticles for enhanced cancer treatment through hybridization of gene therapy and cancer immunotherapy

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Acta Pharmaceutica Sinica B 2024年第7期14卷 3169-3183页

作者： Ha Eun Shin jun-Hyeok Han Seungyong Shin Ga-Hyun Bae Boram Son Tae-Hyung Kim Hee Ho park Chun Gwon park Wooram park Department of Integrative Biotechnology Sungkyunkwan University(SKKU)SuwonGyeonggi 16419Republic of Korea Deparment of Inteligent Precision Healthcare Convergence SKKUSuwonGyeonggi 16419Republic of Korea Department of MetaBioHealth SKKU Institute for ConvergenceSKKUSuwonGyeonggi 16419Republic of Korea Department of Bioengineering Hanyang UniversitySeoul 04763Republic of Korea Department of Integrative Engineering Chung-Ang UniversitySeoul 06974Republic of Korea Department of Biomedical Engineering SKKUSuwonGyeonggi 16419Republic of Korea Korea Institute of Science and Technology(KIST) Seoul 02792Republic of Korea

Optimum genetic delivery for modulating target genes to diseased tissue is a major obstacle for profitable gene *** nanoparticles(LNPs),considered a prospective vehicle for nucleic acid delivery,have demonstrated efficacy in human use during the COVID-19 *** study introduces a novel biomaterial-based platform,M1-polarized macrophage-derived cellular nanovesicle-coated LNPs(M1-C-LNPs),specifically engineered for a combined gene-immunotherapy approach against solid *** dual-function system of M1-C-LNPs encapsulates Bcl2-targeting siRNA within LNPs and immune-modulating cytokines within M1 macrophage-derived cellular nanovesicles(M1-NVs),effectively facilitating apoptosis in cancer cells without impacting T and NK cells,which activate the intratumoral immune response to promote granule-mediating killing for solid tumor *** retention within tumor was observed upon intratumoral administration of M1-C-LNPs,owing to the presence of adhesion molecules on M1-NVs,thereby contributing to superior tumor growth *** findings represent a promising strategy for the development of targeted and effective nanoparticle-based cancer genetic-immunotherapy,with significant implications for advancing biomaterial use in cancer therapeutics.

关键词： Genetic-immunotherapy M1 macrophage-derived cellular nanovesicles Lipid nanoparticles(LNPs) Gene therapy siRNA Cancer immunotherapy Solid tumor Tumor microenvironment(TME)

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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

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Mixed-dimensional stacked nanocomposite structures for a specific wavelength-selectable ambipolar photoresponse

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Nano Research 2024年第6期17卷 5549-5558页

作者： Young Jae park Jaeho Shim Joo Song Lee Kyu Seung Lee Ji-yeon Kim Kang Bok Ko Sang-Youp Yim Seongjun Kim Hoon-Kyu Shin Donghee park Yong Ju Yun Dong Ick Son Institute of Advanced Composite Materials Korea Institute of Science and TechnologyJeollabuk-do 55324Republic of Korea National Institute for Nanomaterials Technology Pohang University of Science and TechnologyGyeongsangbuk-do 37673Republic of Korea Department of Semiconductor Science and Technology Semiconductor Physics Research CenterJeonbuk National UniversityJeonju 54896Republic of Korea Advanced Photonics Research Institute Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea Center for Opto-Electronic Materials and Devices Post-Silicon Semiconductor InstituteKorea Institute of Science and TechnologySeoul 02792Republic of Korea Graduate School of Energy and Environment(KU-KIST Green School) Korea UniversitySeoul 02841Republic of Korea KIST School Department of Nanomaterials and Nano ScienceUniversity of Science and Technology(UST)Daejeon 34113Republic of Korea

Mixed-dimensional composite structures using zero-dimensional(0D)quantum dots(QDs)and two-dimensional(2D)transition metal dichalcogenides(TMDs)materials are expected to attract great interest in optoelectronics due to the potential to generate new optical ***,we report on the unique optical characteristics of a devices with mixed dimensional vertically stacked structures based on tungsten diselenide(WSe_(2))/CdSeS QDs monolayer/molybdenum disulfide(MoS_(2))(2D/0D/2D).Specifically,it exhibits an ambipolar photoresponse characteristic,with a negative photoresponse observed in the 400-600 nm wavelength range and a positive photoresponse appeared at 700 nm *** resulted in the high negative responsivity of up to 52.22 mA·W^(−1)under 400 nm,which is 163 times higher than that of the photodetector without CdSeS *** also demonstrated the negative photoresponse,which could be due to increased carrier collision probability and non-radiative *** modeling and simulation reveal that Auger recombination among the types of non-radiative recombination is the main cause of negative photocurrent ***,we discovered ambipolar photoresponse near a specific wavelength corresponding to the energy of quantum *** study revealed interesting phenomenon in the mixed low-dimensional stacked structure and paved the way to exploit it for the development of innovative photodetection materials as well as for optoelectronic applications.

关键词： mixed-dimension quantum dot heterostructure photodetector ambipolar photoresponse

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Trifunctional robust electrocatalysts based on 3D Fe/N-doped carbon nanocubes encapsulating Co4N nanoparticles for efficient battery-powered water electrolyzers

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Carbon Energy 2024年第6期6卷 124-139页

作者： Hyung Wook Choi Hongdae Lee jun Lu Seok Bin Kwon Dong In Jeong Beum Jin park Jiwon Kim Bong Kyun Kang Gun Jang Dae Ho Yoon Ho Seok park SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea School of Chemical Engineering Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea School of Advanced Materials Science and Engineering Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang UniversityAsan CityChungnamRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and Technology(SAIHST)Sungkyunkwan UniversitySuwonRepublic of Korea

Herein,we have designed a highly active and robust trifunctional electrocatalyst derived from Prussian blue analogs,where Co_(4)N nanoparticles are encapsulated by Fe embedded in N-doped carbon nanocubes to synthesize hierarchically structured Co_(4)N@Fe/N-C for rechargeable zinc-air batteries and overall water-splitting *** confirmed by theoretical and experimental results,the high intrinsic oxygen reduction reaction,oxygen evolution reaction,and hydrogen evolution reaction activities of Co_(4)N@Fe/N-C were attributed to the formation of the heterointerface and the modulated local electronic ***,Co_(4)N@Fe/N-C induced improvement in these trifunctional electrocatalytic activities owing to the hierarchical hollow nanocube structure,uniform distribution of Co_(4)N,and conductive encapsulation by Fe/***,the rechargeable zinc-air battery with Co_(4)N@Fe/N-C delivers a high specific capacity of 789.9 mAh g-1 and stable voltage profiles over 500 ***,the overall water electrolyzer with Co_(4)N@Fe/N-C achieved better durability and rate performance than that with the Pt/C and IrO2 catalysts,delivering a high Faradaic efficiency of 96.4%.Along with the great potential of the integrated water electrolyzer powered by a zinc-air battery for practical applications,therefore,the mechanistic understanding and active site identification provide valuable insights into the rational design of advanced multifunctional electrocatalysts for energy storage and conversion.

关键词： battery-powered electrolyzers hierarchical structure Prussian blue analog trifunctional electrocatalyst zinc-air battery

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Stable immobilization of lithium polysulfides using three-dimensional ordered mesoporous Mn2O3 as the host material in lithium-sulfur batteries

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Carbon Energy 2024年第6期6卷 99-112页

作者： Sung Joon park Yun Jeong Choi Hyun-seung Kim Min Joo Hong Hongjun Chang Janghyuk Moon Young-jun Kim junyoung Mun Ki Jae Kim Department of Energy Science Sungkyunkwan UniversitySuwonGyeonggi-doRepublic of Korea Department of Energy Engineering Konkuk UniversitySeoulRepublic of Korea Advanced Batteries Research Center Korea Electronic Technology InstituteSeongnamRepublic of Korea Department of Future Energy Engineering Sungkyunkwan UniversitySuwonRepublic of Korea Department of Energy Systems Engineering Chung-Ang UniversitySeoulRepublic of Korea SKKU Advanced Institute of Nanotechnology Sungkyunkwan UniversitySuwonGyeonggi-doRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea School of Advanced Materials Science and Engineering Sungkyunkwan UniversitySuwonRepublic of Korea

Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy ***,the dissolution of long-chain polysulfides into the electrolyte during the charge and discharge process(“shuttle effect”)results in fast capacity fading and inferior electrochemical *** this study,Mn_(2)O_(3)with an ordered mesoporous structure(OM-Mn_(2)O_(3))was designed as a cathode host for LSBs via KIT-6 hard templating,to effectively inhibit the polysulfide shuttle ***-Mn_(2)O_(3)offers numerous pores to confine sulfur and tightly anchor the dissolved polysulfides through the combined effects of strong polar-polar interactions,polysulfides,and sulfur chain *** OM-Mn_(2)O_(3)/S composite electrode delivered a discharge capacity of 561 mAh g-1 after 250 cycles at 0.5 C owing to the excellent performance of OM-Mn_(2)O_(3).Furthermore,it retained a discharge capacity of 628mA h g-1 even at a rate of 2 C,which was significantly higher than that of a pristine sulfur electrode(206mA h g-1).These findings provide a prospective strategy for designing cathode materials for high-performance LSBs.

关键词： host material lithium-sulfur battery ordered mesoporous structure shuttle effect transition-metal oxides

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Analysis of the <i>trans</i>-Cinnamic Acid Content in <i>Cinnamomum spp.</i>and Commercial Cinnamon Powder Using HPLC

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Journal of Agricultural Chemistry and Environment 2015年第4期4卷 102-108页

作者： Jaemin Lee Dong Gu Lee jun yeon park Sungwook Chae Sanghyun Lee Department of Integrative Plant Science Chung-Ang University Anseong South Korea College of Korean Medicine Gachon University Seongnam South Korea KM Convergence Research Division Korea Institute of Oriental Medicine Daejeon South Korea

The present study aimed to quantify the content of trans-cinnamic acid (CA) in Cinnamomum japonicum, C. loureirii, and C. camphora and the commercial application of CA using high performance liquid chromatography (HPLC). A C18 column was used, with water/methanol as the mobile phase gradient. The highest content of CA was observed in the bark of C. loureirii (16.97 mg/g) and cinnamon powder A (47.60 mg/g). The lowest content of CA was observed in leaf and heartwood of C. japonicum (0.10 and 0.10 mg/g, respectively) and cinnamon powder C (22.87 mg/g). This result could be utilized as a guideline for the analysis of the commercial applications of Cinnamomum.

关键词： Cinnamomum spp. trans-Cinnamic Acid HPLC

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Chemical and mechanical properties of stainless, environment-friendly, and nonflammable Mg alloys (SEN alloys): A review

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Journal of Magnesium and Alloys 2024年第3期12卷 841-872页

作者： Jong Un Lee Hyun Ji Kim Sang-Cheol Jin Ye Jin Kim Young Min Kim Bong Sun You jun Ho Bae Sung Hyuk park Advanced Metals Division Korea Institute of Materials ScienceChangwon 51508Republic of Korea Department of Materials Science and Metallurgical Engineering Kyungpook National UniversityDaegu 41566Republic of Korea Missile Research Institute Agency for Defense DevelopmentDaejeon 34060Republic of Korea

This review article provides overall understanding of stainless,environment-friendly,and nonflammable Mg alloys(SEN alloys)recently developed at the Korea Institute of Materials *** alloys are produced by adding small amounts of Ca and Y(each<1 wt%)into commercial Mg–Al based alloys,resulting in exceptional ignition and corrosion resistances and impressive mechanical *** main advantages of SEN alloys are as follows.(1)A dense multi-oxide layer of SEN alloys comprising MgO,CaO,and Y_(2)O_(3) impedes the outward dispersion of Mg vapor and the inward penetration of O_(2) during oxidation,thereby enhancing the oxidation and ignition resistances.(2)The presence of Ca-and Y-based second-phase particles in SEN alloys can enhance their corrosion resistance because Ca-containing particles prevent the spread of corrosion,and the replacement of Al-containing particles with less noble ones containing Y(e.g.,Al–Mn–Y or Al–Y particles)retards corrosion.(3)The addition of minor amounts of Ca and Y renders excellent mechanical properties due to improved strengthening *** enhanced properties are attributed to more pronounced dynamic recrystallization and grain refining behaviors caused by the second-phase particles during extrusion.(4)Despite the presence of various types of second-phase particles,the fatigue properties of SEN9 alloys are similar to those of commercial AZ91 alloys.(5)Simultaneous introduction of Ca and Y suppresses the formation of Mg17Al12 discontinuous precipitates during aging,leading to the enhanced elongation of aged SEN alloys.(6)Adding mischmetal into the SEN9 alloy leads to a six-fold enhancement in ***,the studies conducted on SEN alloys demonstrate their excellent ignition and corrosion resistances and mechanical properties,which broaden the industrial applications of Mg alloys by addressing their inherent weaknesses.

关键词： SEN magnesium alloy Corrosion resistance Ignition resistance Mechanical properties Extrudability.

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High Na-ion conductivity andmechanical integrity of anion-exchanged polymeric hydrogel electrolytes for flexible sodium ion hybrid energy storage

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SusMat 2024年第1期4卷 140-153页

作者： jungWoo Hong Harpalsinh H.Rana Jeong Hee park jun Su Kim Sang Joon Lee Gun Jang Tae Hoon Kang Kang Ho Shin Sang Ha Baek Wooseok Yang Kwang Ho Kim Ju-Hyuk Lee Ho Seok park School of Chemical Engineering Sungkyunkwan UniversitySuwonRepublic of Korea Clean Energy Research Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea KIST-SKKU Carbon-Neutral Research Center Sungkyunkwan University(SKKU)SuwonRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea COSMOS LAB/92 Jomaru-ro 385beon-gilBucheon-siRepublic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan UniversitySuwonRepublic of Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and Technology(SAIHST)Sungkyunkwan UniversitySuwonRepublic of Korea

The polymeric gel electrolytes are attractive owing to their higher ionic conductivities than those of dry polymer electrolytes and lowered water activity for enlarged potential ***,the ionic conductivity and mechanical strength of the Na-ion conducting polymeric gel electrolytes are limited by below 20 mS cm−1 and 2.2 ***,we demonstrate Na-ion conducting and flexible polymeric hydrogel electrolytes of the chemically coupled poly(diallyldimethylammonium chloride)-dextrin-N,N′-methylene-bisacrylamide film immersed in NaClO_(4) solution(ex-DDA-Dex+NaClO_(4))for flexible sodium-ion hybrid capacitors(f-NIHC).In particular,the anion exchange reaction and synergistic interaction of ex-DDA-Dex with the optimum ClO_(4)−enable to greatly improve the ionic conductivity up to 27.63 mS cm−1 at 25◦C and electrochemical stability window up to 2.6 V,whereas the double networking structure leads to achieve both the mechanical strength(7.48 MPa)and softness of hydrogel ***,the f-NIHCs with the ex-DDA-Dex+NaClO_(4) achieved high specific and high-rate capacities of 192.04 F g^(−1)at 500 mA g^(−1)and 116.06 F g^(−1)at 10000 mA g^(−1),respectively,delivering a large energy density of 120.03Wh kg^(−1)at 906Wkg^(−1)and long cyclability of 70%over 500 cycles as well as demonstrating functional operation under mechanical stresses.

关键词： anion exchange chemistry flexible energy storage hybrid energy storage hydrogel electrolytes renewable electrolytes sodium storage

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