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Chinese Physics B 2024年第6期33卷 405-411页

作者：张化远 Kazuhei Wakiya Mitsuteru Nakamura Masahito Yoshizawa Yoshiki Nakanish graduate school of science and engineering Iwate UniversityMorioka 020-8551Japan

We performed ultrasonic measurements on a quaternary cubic compound PrRu_(2)In_(2)Zn_(18) to explore the ground state properties derived from non-Kramers Γ_(3) doublet of Pr^(3+).PrRu_(2)In_(2)Zn_(18) is a quaternary derivative of the ternary compound PrRu_(2)Zn_(20) that exhibits a structural phase transition at T_S=138 *** PrRu_(2)In_(2)Zn_(18),the Zn atoms at the 16c site in PrRu_(2)Zn_(20) are selectively replaced by In atoms.A monotonic increase was observed in the temperature dependence of elastic constants C_L=(C_(11)+2C_(12)+4C_(44))/3 and C_(T)=(C_(11)-C_(12)+C_(44))/3 in the temperature range around T_(S) to which an elastic softening was observed in(C_(11)-C_(12))/2 for PrRu_(2)Zn_(20).The disappearance of the softening indicates that the structural transition in PrRu_(2)Zn_(20) is suppressed by the substitution of Zn ions by In ones with a larger ionic ***,the C_(T) of PrRu_(2)In_(2)Zn_(18) exhibits a precursor Curie-type elastic softening toward low temperatures being responsible for the non-Kramers Γ_(3) ground *** discuss the ground state and the evolution of the elastic properties of the different single-crystal samples of PrRu_(2)In_(2)Zn_(18) grown under different conditions.

关键词： ultrasonic measurements non-Kramers doublet structural phase transition crystalline electric field effect

Study of inter-well interference in shale gas reservoirs by a robust production data analysis method based on deconvolution

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Petroleum science 2024年第4期21卷 2502-2519页

作者： Wen-Chao Liu Cheng-Cheng Qiao Ping Wang Wen-Song Huang Xiang-Wen Kong Yu-Ping Sun He-Dong Sun Yue-Peng Jia school of Civil and resource engineering University of Science and Technology Beijing PetroChina Research Institute of Petroleum Exploration and Development

In order to overcome the defects that the analysis of multi-well typical curves of shale gas reservoirs is rarely applied to engineering, this study proposes a robust production data analysis method based on deconvolution, which is used for multi-well inter-well interference research. In this study, a multi-well conceptual trilinear seepage model for multi-stage fractured horizontal wells was established, and its Laplace solutions under two different outer boundary conditions were obtained. Then, an improved pressure deconvolution algorithm was used to normalize the scattered production data. Furthermore, the typical curve fitting was carried out using the production data and the seepage model solution. Finally,some reservoir parameters and fracturing parameters were interpreted, and the intensity of inter-well interference was compared. The effectiveness of the method was verified by analyzing the production dynamic data of six shale gas wells in Duvernay area. The results showed that the fitting effect of typical curves was greatly improved due to the mutual restriction between deconvolution calculation parameter debugging and seepage model parameter debugging. Besides, by using the morphological characteristics of the log-log typical curves and the time corresponding to the intersection point of the log-log typical curves of two models under different outer boundary conditions, the strength of the interference between wells on the same well platform was well judged. This work can provide a reference for the optimization of well spacing and hydraulic fracturing measures for shale gas wells.

关键词： Shale gas Inter-well interference Deconvolution Production data analysis Typical curves Multi-stage fractured horizontal well

A universal and ultrafast method for fabricating a library of nanocellulose-supported metal nanoparticles

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Progress in Natural science:Materials International 2024年第2期34卷 389-395页

作者： Ziyi Luo Xiaoyang Wang Baihua Cui Hao Luo Tao Zhang Jia Ding Yanan Chen Yida Deng Wenbin Hu school of Materials science and engineering Tianjin University Department of Chemistry National University of Singapore State Key Laboratory of Marine resource Utilization in South China Sea School of Materials Science and Engineering Hainan University

Using nanocatalysts to catalyze water electrolysis for hydrogen production is an ideal solution to address the energy *** most well-adopted fabrication methods for nanocatalysts are tube furnace annealing,Hydrothermal method,etc.,hardly satisfying the trade-off among coarsening,dispersity,and particle size due to mutual ***,a universal,ultrafast and facile cellulose nanometer whiskers-high temperature shock（CNWHTS） method was reported for fabricating a library of ultrafine metal nanoparticles with uniform dispersion and narrow size *** metal-anchor functional groups in CNW（i.e.,-OH and-COOH） and the characteristics of the HTS method for ultrafast heating and powerful quenching synergistically contribute to the successful synthesis of metal *** an initial demonstration,the as-prepared Pt nanocatalyst(η10 mA cm-2=51.8 mV) shows more excellent catalytic hydrogen evolution reaction（HER） performance than the Pt catalyst prepared in the tubular furnace(η10 mA cm-2=169.4 mV).This rapid and universal CNW-HTS method can pave the way for nanomanufacturing to produce high-quality metal nanoparticles,thereby expanding applications of energy conversion and electrocatalysis.

关键词： Electrocatalysis High-temperature shock Hydrogen evolution reaction (HER) Nanocellulose Nanomanufacturing Nanoparticles

A universal strategy of multi-objective active learning to accelerate the discovery of organic electrode molecules

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science China Chemistry 2024年第11期67卷 3681-3687页

作者： Jiayi Du Jun Guo Wei Liu Ziwei Li Gang Huang Xinbo Zhang State Key Laboratory of Rare Earth resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences school of Applied Chemistry and engineering University of Science and Technology of China school of Materials science and engineering Changchun University of Science and Technology

Organic electrode molecules hold significant potential as the next generation of cathode materials for Li-ion batteries. In this study, we have introduced a multi-objective active learning framework that leverages Bayesian optimization and non-dominated sorting genetic algorithms-Ⅱ. This framework enables the selection of organic molecules characterized by high theoretical energy density and low gap(LUMO-HOMO)(LUMO, lowest unoccupied molecular orbital; HOMO, highest occupied molecular orbital). Remarkably, after only two cycles of active learning, the determination of coefficient can reach 0.962 for theoretical energy density and 0.920 for the gap with a modest dataset of 300 molecules, showcasing superior predictive capabilities. The 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione, selected by non-dominated sorting genetic algorithms-Ⅱ, has been successfully applied to Li-ion batteries as cathode materials, demonstrating a high capacity of 288 m Ah g-1and a long cycle life of 1,000 cycles. This outcome underscores the high reliability of our framework. Furthermore, we have also validated the universality and transferability of our framework by applying it to two additional databases, the QM9 and OMEAD. When the training dataset of the model includes at least 500 molecules, the determination of coefficient essentially reaches approximately0.900 for four targets: gap, reduction potential, LUMO, and HOMO. Therefore, the universal framework in our work provides innovative insights applicable to other domains to expedite the screening process for target materials.

关键词： organic electrode molecules Li-ion batteries active learning multi-objective Bayesian optimization

Estimation of the anisotropy of hydraulic conductivity through 3D fracture networks using the directional geological entropy

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International Journal of Mining science and Technology 2024年第2期34卷 137-148页

作者： Chuangbing Zhou Zuyang Ye Chi Yao Xincheng Fan Feng Xiong school of Infrastructure engineering Nanchang UniversityNanchang 330031China b school of resource and Environmental engineering Wuhan University of Science and TechnologyWuhan 430081China school of engineering China University of GeosciencesWuhan 430074China

With an extension of the geological entropy concept in porous media,the approach called directional entrogram is applied to link hydraulic behavior to the anisotropy of the 3D fracture networks.A metric called directional entropic scale is used to measure the anisotropy of spatial order in different *** with the traditional connectivity indexes based on the statistics of fracture geometry,the directional entropic scale is capable to quantify the anisotropy of connectivity and hydraulic conductivity in heterogeneous 3D fracture *** to the numerical analysis of directional entrogram and fluid flow in a number of the 3D fracture networks,the hydraulic conductivities and entropic scales in different directions both increase with spatial order(i.e.,trace length decreasing and spacing increasing)and are independent of the dip *** a result,the nonlinear correlation between the hydraulic conductivities and entropic scales from different directions can be unified as quadratic polynomial function,which can shed light on the anisotropic effect of spatial order and global entropy on the heterogeneous hydraulic behaviors.

关键词： 3D fracture network Geological entropy Directional entropic scale Anisotropy Hydraulic conductivity

Manipulating Nb-doped SrFeO_(3−δ)with excellent performance for proton-conducting solid oxide fuel cells

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Journal of Advanced Ceramics 2024年第5期13卷 579-589页

作者： Hailu Dai Hongzhe Du Samir Boulfrad Shoufu Yu Lei Bi Qinfang Zhang school of Materials science and engineering Yancheng Institute of TechnologyYancheng 224051China College of science&engineering Hamad Bin Khalifa UniversityDoha 34110Qatar school of resource Environment and Safety engineering University of South ChinaHengyang 421001China

Nb-doped SrFeO_(3−δ)(SFO)is used as a cathode in proton-conducting solid oxide fuel cells(H-SOFCs).First-principles calculations show that the SrFe0.9Nb0.1O_(3−δ)(SFNO)cathode has a lower energy barrier in the cathode reaction for H-SOFCs than the Nb-free SrFeO_(3−δ)*** experimental studies show that Nb doping substantially enhances the performance of the SrFeO_(3−δ)***,oxygen vacancies(VO)were introduced into SFNO using the microwave sintering method,further improving the performance of the SFNO *** mechanism behind the performance improvement owing to VO was revealed using first-principles calculations,with further optimization of the SFNO cathode achieved by developing a suitable wet chemical synthesis route to prepare nanosized SFNO *** method significantly reduces the grain size of SFNO compared with the conventional solid-state reaction method,although the solid-state reaction method is generally used for preparing Nb-containing *** a result of defect engineering and synthesis approaches,the SFNO cathode achieved an attractive fuel cell performance,attaining an output of 1764 mW·cm−2 at 700℃ and operating for more than 200 *** manipulation of Nb-doped SrFeO_(3−δ)can be seen as a“one stone,two birds”strategy,enhancing cathode performance while retaining good stability,thus providing an interesting approach for constructing high-performance cathodes for H-SOFCs.

关键词： SrFeO_(3−δ)-(SFO) cathode proton conductor solid oxide fuel cells(SOFCs)

Reshaping Li–Mg hybrid batteries:Epitaxial electrodeposition and spatial confinement on MgMOF substrates via the lattice‐matching strategy

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Carbon Energy 2024年第8期6卷 248-261页

作者： Yongqin Wang Fulin Cheng Jiawen Ji Chenyang Cai Yu Fu school of Materials science and engineering Co‐Innovation Center of Efficient Processing and Utilization of Forest ResourceNanjing Forestry UniversityNanjingJiangsuChina

The emergence of Li–Mg hybrid batteries has been receiving attention,owing to their enhanced electrochemical kinetics and reduced ***,the persistent challenge of uneven Mg electrodeposition remains a significant impediment to their practical ***,we developed an ingenious approach that centered around epitaxial electrocrystallization and meticulously controlled growth of magnesium crystals on a specialized MgMOF *** chosen MgMOF substrate demonstrated a robust affinity for magnesium and showed minimal lattice misfit with Mg,establishing the crucial prerequisites for successful heteroepitaxial ***,the incorporation of periodic electric fields and successive nanochannels within the MgMOF structure created a spatially confined environment that considerably promoted uniform magnesium nucleation at the molecular *** inspiration from the“blockchain”concept prevalent in the realm of big data,we seamlessly integrated a conductive polypyrrole framework,acting as a connecting“chain,”to interlink the“blocks”comprising the MgMOF *** innovative design significantly amplified charge‐transfer efficiency,thereby increasing overall electrochemical *** resulting architecture(MgMOF@PPy@CC)served as an exceptional host for heteroepitaxial Mg electrodeposition,showcasing remarkable electrostripping/plating kinetics and excellent cycling ***,a symmetrical cell incorporating the MgMOF@PPy@CC electrode demonstrated impressive stability even under ultrahigh current density conditions(10mAcm–2),maintaining operation for an extended 1200 h,surpassing previously reported ***,on coupling the MgMOF@PPy@CC anode with a Mo_(6)S_(8) cathode,the assembled battery showed an extended lifespan of 10,000 cycles at 70 C,with an outstanding capacity retention of 96.23%.This study provides a fresh perspective on the rational design of epitaxial electrocrystallizat

关键词： epitaxial electrodeposition lattice‐matching strategy Li-Mg hybrid batteries MOF substrate spatial confinement

Research progress on metal-organic framework compounds(MOFs)in electrocatalysis

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Journal of Environmental sciences 2024年第7期141卷 261-276页

作者： Yutong Guo Shunzheng Zhao Xiaolong Tang Honghong Yi Department of Environmental science and engineering School of Energy and Environmental EngineeringUniversity of Science and Technology BeijingBeijing 100083China Beijing Key Laboratory of resource-oriented Treatment of Industrial Pollutants Beijing 100083China

Metal-organic frameworks(MOFs)have favorable characteristics such as large specific surface area,high porosity,structural diversity,and pore surface modification,giving them great potential for development and attractive prospects in the research area of modern materials ***,unsatisfactory catalytic activity and poor electronic conductivity are the main challenges facing *** review focuses on MOF-based materials used in electrocatalysis,based on the types of catalytic reactions that have used MOF-based materials in recent years along with their applications,and also looks at some new electrocatalytic materials and their future development prospects.

关键词： Metal-organic frame compounds Electrocatalysis Oxidation-reduction Nitrogen fixation to synthesize ammonia Carbon dioxide reduction

Solid-state NMR of the retinal protonated Schiff base in microbial rhodopsins

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Magnetic Resonance Letters 2024年第3期4卷 11-18页

作者： Sari Kumagai Izuru Kawamura graduate school of engineering science Yokohama National UniversityYokohama240-8501Japan

Rhodopsin is a seven-helical transmembrane protein with a retinal chromophore covalently bound to a conserved lysine in helix G via a retinal protonated Schiff base(RPSB).Microbial rhodopsins absorb light through chromophore and play a fundamental role in *** microbial rhodopsins have been discovered,contributing to diverse functions and ***-state NMR spectroscopy has been instrumental in elucidating the conformation of chromophores and the three-dimensional structure of microbial *** review focuses on the 15N chemical shift values of RPSB and summarizes recent progress in the *** displayed the correlation between the 15N isotropic chemical shift values of RPSB and the maximum absorption wavelength of rhodopsin using solid-state NMR spectroscopy.

关键词： Membrane proteins Microbial rhodopsin Retinal Solid-state NMR Protonated Schiff base

Influence of water coupling coefficient on the blasting effect of red sandstone specimens

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International Journal of Coal science & Technology 2024年第1期11卷 148-166页

作者： Yang Li Renshu Yang Yanbing Wang Dairui Fu school of Mechanics and Civil engineering China University of Mining and Technology(Beijing)Beijing100083China school of Civil and resource engineering University of Science and Technology BeijingBeijing100083China

This study investigates the impact of different water coupling coefficients on the blasting effect of red *** analysis is based on the theories of detonation wave and elastic wave,focusing on the variation in wall pressure of the blasting *** DDNP explosive as the explosive load,blasting tests were conducted on red sandstone specimens with four different water coupling coefficients:1.20,1.33,1.50,and *** study examines the morphologies of the rock specimens after blasting under these different water coupling ***,the fractal dimensions of the surface cracks resulting from the blasting were calculated to provide a quantitative evaluation of the extent of rock *** scanning and 3D reconstruction were performed on the post-blasting specimens to visually depict the extent of damage and fractures within the ***,the volume fractal dimension and damage degree of the post-blasting specimens are *** findings are then combined with numerical simulation to facilitate auxiliary *** results demonstrate that an increase in the water coupling coefficient leads to a reduction in the peak pressure on the hole wall and the crushing zone,enabling more of the explosion energy to be utilized for crack propagation following the *** specimens exhibited distinct failure patterns,resulting in corresponding changes in fractal *** simulated pore wall pressure–time curve validated the derived theoretical results,whereas the stress cloud map and explosion energy-time curve demonstrated the buffering effect of the water *** the water coupling coefficient increases,the buffering effect of the water medium becomes increasingly prominent.

关键词： Water coupling coefficient Radial uncoupled charge Numerical simulation Fractal dimension