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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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Journal of Energy Chemistry 2025年第1期100卷 259-272页

作者： Da Wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai Wanrong Guo Tuo Zheng College of Materials Science and Engineering Liaoning Technical University Faculty of Chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

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Reducing the measurement errors in nonadiabatic holonomic quantum computers

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 64-70页

作者： Guo-Fu Xu Department of Physics Shandong University

Nonadiabatic holonomic quantum computers serve as the physical platform for nonadiabatic holonomic quantum *** quantum computation has entered the noisy intermediate-scale era, building accurate intermediate-scale nonadiabatic holonomic quantum computers is clearly necessary. Given that measurements are the sole means of extracting information, they play an indispensable role in nonadiabatic holonomic quantum computers. Accordingly, developing methods to reduce measurement errors in nonadiabatic holonomic quantum computers is of great importance. However, while much attention has been given to the research on nonadiabatic holonomic gates, the research on reducing measurement errors in nonadiabatic holonomic quantum computers is severely lacking. In this study, we propose a measurement error reduction method tailored for intermediate-scale nonadiabatic holonomic quantum computers. The reason we say this is because our method can not only reduce the measurement errors in the computer but also be useful in mitigating errors originating from nonadiabatic holonomic gates. Given these features,our method significantly advances the construction of accurate intermediate-scale nonadiabatic holonomic quantum computers.

关键词： quantum holonomy quantum computation measurement errors

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Nano-Enhanced Dairy Scum Biodiesel Blends:Unleashing the Power of Aluminium Oxide for Sustainable and Efficient Engine Performance

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Journal of Thermal Science 2025年第1期34卷 283-302页

作者： Veeranna MODI Prasad B.RAMPURE Sunil Kumar SHETTY Madeva NAGARAL Channa Keshava NAIK N Johar MGM Muhammad Irsyad ABDULLAH Abdullah I.AL-MANSOUR Shamshad ALAM KLE College of Engineering and Technology ChikodiVisvesvaraya Technological University Nitte (Deemed to be university) NMAM Institute of Technology (NMAMIT)Department of Mechanical Engineering Aircraft Research and Design Centre HAL Department of Mechanical Engineering BGS College of Engineering and TechnologyBengaluruAffiliated to Visvesvaraya Technological University Management and Science university Department of Civil Engineering College of EngineeringKing Saud University

This study investigates the effect of aluminium oxide nanoparticlesaddition to biodiesel blends made from dairy milk scum on performance and combustion characteristics of the diesel *** dispersion of Al2O3nanoparticles in B20 blends at different concentrations was done with the help of *** number of blends were prepared for the *** Machine learning algorithms(Random Forest（RF）and CatBoost) was used for the *** results show that in comparison to biodiesel blends without nanoparticles,the kinematic viscosity and density is higher for fuel blends with *** these Fuel blends have higher calorific *** blends exhibited reduced Brake Specific Fuel Consumption（BSFC） of2.85% than the blends without nano particles(Dairy Scum Methyl Ester Biodiesel 20%+Neat Diesel 80%（in volume）,DSMEB20),57.14% less CO,40.8% less hydrocarbon,and increased NOxemissions compared to conventional diesel,contributing to the development of environmentally friendly and renewable biofuel blends with *** B20NP30 is the optimal blend for performance and emission *** study concludes with findings on enhanced Brake Thermal Efficiency（BTE） of 26.29% in 3×10-5（in volume） Al2O3nanoparticle-blended DSME B20 and other DSME B20 fuel blends,emphasizing the importance of optimal nanoparticle *** correlation matrix shows how engine load,efficiency measures（BTE,BSFC）,and emissions（CO,CO2,NOx,Smoke） are connected in complex *** results help us understand the complicated dynamics of engine performance and emission characteristics ***'s diagram for BTE and BSFC shows that CatBoost-based BTE models perform superior to RF-based models during the training as well as testing *** results were obtained for CO and CO2emission results.

关键词： Al2O3 concentration CI engine Dairy Scum Methyl Ester Biodiesel

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De novo synthesis of atropisomeric benzofurans via Cu/SPDO complex catalyzed asymmetric formal [3 + 2] annulation

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Science China Chemistry 2025年第1期68卷 174-180页

作者： Fan-Xiao Meng Xing-Yu Wang Ka Lu Ju-Song Yang Fu-Min Zhang Ai-Jun Ma Bao Du Yong-Qiang Tu State Key Laboratory of Applied Organic Chemistry College of Chemistry and Chemical Engineering Lanzhou University School of Chemistry and Chemical Engineering Shanghai Jiao Tong University School of Biotechnology and Health Sciences Wuyi University

Herein, the de novo synthesis of atropisomeric benzofurans through the Cu/spirocyclic-pyrrolidine-oxazoline(SPDO) complex catalyze asymmetric formal [3 + 2] cycloaddition between quinones and ynamides is explored, producing a range of structurally diverse axially chiral benzofurans in satisfactory yields with good to excellent enantioselectivities. Furthermore, density functional theory calculations were applied to explain the possible reaction mechanism.

关键词： benzofuran atropisomers novel de novo synthetic strategy asymmetric formal [3 + 2] cycladdition Cu/SPDO complex DFT calculations

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Molecules “buckle up” to drive layered hybrid perovskites into single-crystal nanowires in water

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Science China Chemistry 2025年第1期68卷 3-4页

作者： Seokhyoung Kim Department of Chemistry Michigan State University

Layered 2D metal halide perovskites (MHPs) are one of the most exciting candidates for next-generation light sources owing to their outstanding optoelectronic properties. These properties are readily tunable by controlling the halide composition, number of inorganic layers, and the chemistry of organic cations. Another key element that can substantially impact the materials’ functionalities is crystal morphology [1].

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Constraints on what controls millennial-scale basin-wide denudation across mountain belts, Asia

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Science China Earth Sciences 2025年第1期68卷 74-93页

作者： Ye YANG Steven A.BINNIE Sheng XU Cong-Qiang LIU Tibor J.DUNAI Institute of Surface-Earth System Science School of Earth System Science Tianjin University Institute of Geology and Mineralogy University of Cologne

The terrestrial cosmogenic nuclide dataset consisting of 123310Be measurements of fluvial sediment samples across the Asian mountain belts is used to constrain the influence of climate,tectonics and topography on Earth-surface denudation processes.10Be-derived basin-wide denudation rates were recalculated using a Monte Carlo simulation approach that relied on pixel-by-pixel production *** rates derived span four orders of magnitude,from 7.4±0.7 mm kyr-1（1σ;Central Tibetan Plateau） to 9,646744+777mm kyr-1（1σ;Southern Tibetan Plateau）,with a median of 186 mm *** our results with the traditional basin-wide production rate scaling model using a centroid coordinate and mean elevation,suggests that 96.6%of production rates will be underestimated using the latter method,especially for basins with a large *** bias between both methods reaches as large as 40%,caused by basin hypsometry and the nonlinear scaling of production rate with elevation and *** of the correlations between uniformly recalculated denudation rates and tectonics,climate,topography and rock lithology will facilitate the extrapolation of denudation rates in unknown basins using available *** the perspective of local scales,precipitation coupled with neotectonics-driven landslides is likely the most influential factor in subtropical Taiwan Island,while topography primarily constrains surface denudation rates in the eastern Tibetan Plateau within a narrow range of *** highland regions with glacier coverage,such as the Pamir,central and southern Tibetan Plateau high denudation rates are affected by glaciation,whereas lower precipitation and high erosion base level may limit river incision and evolving relief in the Central Tibetan *** contrast to local-scale findings highlighting a dominant factor constraining denudation rate,our large-scale quantitative analyses across the Asian mountain belts finds that （1） topographic metrics including

关键词： 10Be-derived denudation rate Climate change Tectonic uplift Topographic gradient Asian mountains

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“One stone, two birds”: Salt template enabling porosity engineering and single metal atom coordinating toward high-performance zinc-ion capacitors

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Journal of Energy Chemistry 2025年第1期100卷 637-645页

作者： Chunliu Zhu Huanyu Liang Ping Li Chenglong Qiu Jingyi Wu Jingwei Chen Weiqian Tian Yue Zhu Zhi Li Huanlei Wang School of Materials Science and Engineering Ocean University of China Department of Chemical and Materials Engineering University of Alberta

Zinc-ion hybrid capacitors （ZIHCs） have received increasing attention as energy storage devices owing to their low cost,high safety,and environmental ***,their progress has been hampered by low energy and power density,as well as unsatisfactory long-cycle stability,mainly due to the lack of suitable electrode *** this context,we have developed manganese single atoms implanted in nitrogen-doped porous carbon nanosheets （MnSAs/NCNs） using a metal salt template method as cathodes for *** metal salt serves a dual purpose in the synthesis process:It facilitates the uniform dispersion of Mn atoms within the carbon matrix and acts as an activating agent to create the porous *** applied in ZIHCs,the MnSAs/NCNs electrode demonstrates exceptional performance,including a high capacity of 203 m Ah g-1,an energy density of 138 Wh kg-1at 68 W kg-1,and excellent cycle stability with 91%retention over 10,000 *** calculations indicate that the introduced Mn atoms modulate the local charge distribution of carbon materials,thereby improving the electrochemical *** work demonstrates the significant potential of carbon materials with metal atoms in zinc-ion hybrid capacitors,not only in enhancing electrochemical performance but also in providing new insights and methods for developing high-performance energy storage devices.

关键词： Zinc ion hybrid capacitors Cathodes Carbon materials Heteroatoms Single atoms

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Molecular dynamics simulations of helium transport through inorganic mineral nanopores

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Science China Earth Sciences 2025年第1期68卷 237-252页

作者： Dandan SONG Ping GUAN Chi ZHANG Jiahao REN School of Earth and Space Sciences Peking University

Helium transport through nanoscale inorganic mineral pores and pore throats is essential for its overall migration. To elucidate helium's transport dynamics within nanopores, we employed equilibrium and non-equilibrium molecular dynamics simulations to investigate helium's static self-diffusion and pressure-driven flow in quartz slit-shaped nanopores. We also introduced water and various gases, including hydrogen, methane, ethane, nitrogen, and carbon dioxide, into the nanopores to assess their influence on helium transport. Our findings indicate minimal helium adsorption on quartz pore surfaces. Under conditions where the pore size is less than 5 nm and the pressure under 10 MPa, environmental factors markedly influence helium diffusion. Large pore sizes, high temperatures, and low gas pressures enhance helium desorption and facilitate faster diffusion. We observed a positive correlation between helium flow velocity and factors such as pore size, pressure gradient, and surface smoothness of the pores. Notably, the presence of pore water and carrier gases in quartz nanopores, which diffuse more slowly than helium, tends to reduce helium surface adsorption and slow its diffusion. Among the carrier gases studied, nitrogen showed similar adsorption capacity, diffusivity, and stability to helium, while carbon dioxide displayed the highest adsorption capacity and the slowest diffusion rate, markedly differing from helium. Based on the simulation results, we concluded that water and carrier gases primarily function as transport mediums in helium migration, moving together with helium. Nitrogen, which shares similar properties with helium, effectively assists in this co-migration process. Conversely, carbon dioxide, due to its high adsorption capacity and slow diffusion, tends to be lost during co-migration. As a result, gas reservoirs with high nitrogen levels and low carbon dioxide levels are more likely to have higher helium concentrations. Additionally, the smaller por

关键词： Helium transport Slit nanopores Molecular dynamics simulations Diffusion Flow carriers

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Melting Evaluation of Phase Change Materials Impregnated into Cascaded Metal Foams with Regionalized Enhancement

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Journal of Thermal Science 2025年第1期34卷 223-241页

作者： WEI Xinyi ZHANG Nan ZHANG Zhaoli CAO Xiaoling YUAN Yanping School of Mechanical Engineering Southwest Jiaotong University

Metal foam promotes the heat transfer of phase change materials(PCMs) in the penalty of reducing the energy storage density of the composite *** this work,the effects of constant porosity(0.96,0.94,0.92,or 0.90) and pore density(PPI) of metal foam on heat transfer of composite PCMs are *** rate could be enhanced by employing with low porosity copper ***,aiming to the right bottom phase changing "dead region",a regionalized enhancement strategy of cascaded metal foams is *** dynamic melting performances of all the composite PCMs are comprehensively *** results reveal that the cascaded configuration is beneficial for *** show that the horizontal strategy enhances melting performance:a maximum of 17.98% reduction in total melting time could be reached when the rear part porosity is 90%.The energy storage density rate could be raised by 5.48%.Besides,the vertical strategy performs with a better average temperature uniformity of 0.441 and brings a lower temperature in the heated *** sum up,the regionalized enhancement of copper foam provides better performance in the phase change *** shows significant potential for solar heat storage and thermal protection.

关键词： copper metal foam heat transfer enhancement phase change materials regionalized enhancement

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Elevation of Village Settlements by Municipalities in the River Basin of CrnaReka and Their Importance for Development of Tourism in the Republic of Macedonia

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Journal of Tourism and Hospitality Management 2019年第1期7卷 15-22页

作者： Cane Koteski university gocedelchev StipRepublic of Macedonia

The drainage area of CrnaReka is a spatial area that extends into two states in the southwestern part of the Republic of Macedonia. The boundaries of Macedonia and the northern part of the Republic of Greece are naturally clearly defined. The drainage area of CrnaReka in the Republic of Macedonia extends between 40°51'56"and 41°36'20" s.s.i 20°56'45"and 22°4'58". The total length of CrnaReka is 207 km^2, with a total area of the catchment area (in both countries) of 5,774.99 km^2, of which the Republic of Macedonia belongs the largest part of 4,869.72 km^2, while the Republic of Greece belongs 905,27 km^2. The research paper presents 335 village settlements located in 13 municipalities in the CrnaRekaBasin in the Republic of Macedonia. Macedonia and another 50 settlements settlement plus the city of Lerin are located in the neighboring Republic of Greece. Let us see how spatial and which rural settlements are located in the Crna River Basin in both countries. The villages will be represented by municipalities according to their main characteristics, municipal belonging, and altitude.

关键词： river basin village settlements altitude

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