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Deciphering water oxidation Catalysts:The Dominant Role of Surface Chemistry over Reconstruction Degree in Activity Promotion

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Nano-Micro Letters 2025年第3期17卷 340-354页

作者： Li An Jianyi Li Yuanmiao Sun Jiamin Zhu Justin Zhu Yeow Seow Hong Zhang Nan Zhang Pinxian Xi * Zhichuan JXu Chun‑Hua Yan state key laboratory of Applied organic Chemistry Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu ProvinceFrontiers Science Center for Rare IsotopesCollege of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou 730000People’s Republic of China School of Materials science and engineering Nanyang Technological UniversitySingapore 639798Singapore Faculty of Materials science and Energy engineering Institute of Technology for Carbon NeutralityShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055People’s Republic of China key laboratory of Electromagnetic Materials and Devices National Center for International Research On Photoelectric and Energy MaterialsSchool of Materials and EnergyElectron Microscopy CenterYunnan UniversityKunming 650091People’s Republic of China state key laboratory of Baiyunobo Rare Earth Resource Researches and Comprehensive Utilization Baotou Research Institute of Rare EarthsBaotou 014030People’s Republic of China Beijing National laboratory for Molecular sciences State Key Laboratory of Rare Earth Materials Chemistry and ApplicationsPKU‑HKU Joint Laboratory in Rare Earth Materials and Bioinorganic ChemistryPeking UniversityBeijing 100871People’s Republic of China

water splitting hinges crucially on the availability of electrocatalysts for the oxygen evolution *** surface reconstruction has been widely observed in perovskite catalysts,and the reconstruction degree has been often correlated with the activity ***,a systematic study on the roles of Fe substitution in activation of perovskite LaNio_(3)is *** substituting Fe content influences both current change tendency and surface reconstruction ***_(0.9)Fe_(0.1)o_(3)is found exhibiting a volcano-peak intrinsic activity in both pristine and reconstructed among all substituted perovskites in the LaNi_(1-x)Fe_(x)o_(3)(x=0.00,0.10,0.25,0.50,0.75,1.00)*** reconstructed LaNi_(0.9)Fe_(0.1)o_(3)shows a higher intrinsic activity than most reported NiFe-based ***,density functional theory calculations reveal that Fe substitution can lower the o 2p level,which thus stabilize lattice oxygen in LaNi0.9Fe0.1o3 and ensure its long-term ***,it is vital interesting that activity of the reconstructed catalysts relied more on the surface chemistry rather than the reconstruction *** effect of Fe on the degree of surface reconstruction of the perovskite is decoupled from that on its activity enhancement after surface *** finding showcases the importance to customize the surface chemistry of reconstructed catalysts for water oxidation.

关键词： oxygen evolution reaction Perovskite oxides Doping Activation and reconstruction

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Small modifications of endo-functionalized cavities lead to large changes in molecular interaction in water

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science China Chemistry 2025年第1期 369-376页

作者： Song-Meng Wang Hao Nian Yan-Fang Wang Li-Shuo Zheng Yu-Tao Zheng Yi-Wei Dong Liping Huang Xiaoping Wang Wei Jiang Liu-Pan Yang Department of Chemistry Southern University of Science and Technology School of Chemistry and Pharmaceutical sciences State Key Laboratory for Chemistry and Molecular Engineering of Medicinal ResourcesGuangxi Normal University School of Pharmaceutical science Hengyang Medical School University of South China

Studying molecular recognition in aqueous environments is crucial for understanding biological processes. Herein, we present a series of N-doped endo-functionalized anthracene-based cavities by introducing inward-directed pyridine units. The subtle modifications can significantly affect the binding properties of these receptors, which is similar to the mutations in biological systems. Combining theoretical calculations and molecular recognition experiments demonstrated that these “mutations” have an impact on the hydrophobicity and charge distribution of the hosts, consequently significantly influencing molecular *** is crucial for understanding the intricate mechanisms of molecular-level interactions in biological receptors.

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Wetland and habitat dynamics in the evolving landscape of the Middle Yangtze River Basin

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Journal of Geographical sciences 2025年第1期 88-111页

作者： YANG Peng SUN Kaiya ZHU Yanchao XIA Jun HUANG Heqing SoNG Jingxia SHI Xiaorui LU Xixi Hubei key laboratory of Regional Ecology and Environmental Change School of Geography and Information Engineering China University of Geosciences Department of Geography National University of Singapore state key laboratory of water resources and hydropower engineering science Wuhan University

Wetlands play a critical role in the global environment. The Middle Yangtze River Basin(MYRB), known for its abundant wetland resources, has experienced notable changes resulting from the complex interplay of environmental factors. Therefore, we investigated the spatiotemporal characteristics of wetland ecological quality in the MYRB from 2001 to *** the random forest(RF) regression algorithm and patch-generated land-use simulation(PLUS) model, we forecasted variations in wetland habitat quality and their determinants under the Shared Socioeconomic Pathway-Representative Concentration Pathway(SSPRCP) framework from 2035 to 2095. The main findings are as follows:(1) The RF algorithm was optimal for land-use and land-cover(LULC) classification in the MYRB from 2001 to 2020,when notable changes were observed in water bodies and buildings. However, the forested area exhibited an increase and decrease of 3.9% and 1.2% under the SSP1-2.6 and SSP5-8.5 scenarios, respectively, whereas farmland exhibited a diminishing trend.(2) Wetlands were primarily concentrated in the central and eastern MYRB, with counties in the southwest exhibiting superior ecological-environmental quality from 2001 to 2020. Notably,wetland coverage revealed significantly high level, significant changes, frequent but relatively minor changes under the SSP1-2.6, SSP2-4.5, and SSP 5-8.5 scenarios, respectively.(3)Regions with lower habitat quality were primarily concentrated in urbanized areas characterized by frequent human activities, indicating a clear degradation in habitat quality across different scenarios. In conclusion, we established a foundational framework for future investigations into the eco-hydrological processes and ecosystem quality of watersheds.

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Numerical simulation of air entrainment and suppression in pump sump

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science China(Technological sciences) 2016年第12期59卷 1847-1855页

作者： QIAN Zhong Dong WU Peng Fei GUo Zhi Wei HUAI Wen Xin state key laboratory of water resources and hydropower engineering science Wuhan University

The dynamics of air entrainment and suppression schemes in a pump sump are investigated. Four different turbulence models(standard k-ε model, realizable k-ε model, renormalization group(RNG) k-ε model and shear-stress transport(SST) k-ω model) and the volume of fluid(VoF) multiphase model are employed to simulate the three-dimensional unsteady turbulent flow in a pump sump. The dynamic processes of air entrainment are simulated under conditions of relatively high discharge and low submergence; the mechanism of air entrainment is discussed in detail. Then suppression means for air entrainment is adopted by placing a circular plate on the intake pipe at three different heights. The results show: the position and structure of the free-surface vortices, sidewall-attached vortices, back wall-attached vortices, and floor-attached vortices calculated by SST k-ω turbulence model agree well with the experimental data. The two main contributors for air entrainment are pressure difference and vortex strength. By placing a circular plate in the middle of the intake pipe under water, air entrainment is suppressed because vortex strength is reduced.

关键词： air entrainment suppression schemes pump sump VoF

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Effect of vegetation on flow structure and dispersion in strongly curved channels

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Journal of Hydrodynamics 2015年第2期27卷 286-291页

作者：李成光薛万云槐文信 state key laboratory of water resources and hydropower engineering science Wuhan University

The effect of vegetation on the flow structure and the dispersion in a 180 o curved open channel is studied. The Micro ADV is used to measure the flow velocities both in the vegetation cases and the non-vegetation case. It is shown that the velocities in the vegetation area are much smaller than those in the non-vegetation area and a large velocity gradient is generated between the vegetation area and the non-vegetation area. The transverse and longitudinal dispersion coefficients are analyzed based on the experimental data by using the modified N- zone models. It is shown that the effect of the vegetation on the transverse dispersion coefficient is small, involving only changes of a small magnitude, however, since the primary velocities become much more inhomogeneous with the presence of the vegetation, the longitudinal dispersion coefficients are much larger than those in the non-vegetation case.

关键词： vegetation curved open channel flow velocity transverse dispersion coefficient longitudinal dispersion coefficient

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The mechanical energy equation for total flow in open channels

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Journal of Hydrodynamics 2014年第3期26卷 416-423页

作者：刘士和范敏薛娇 state key laboratory of water resources and hydropower engineering science Wuhan University

The mechanical energy equation is a fundamental equation of a 1-D mathematical model in Hydraulics and engineering Fluid Mechanics. This equation for the total flow used to be deduced by extending the Bernoulli＇s equation for the ideal fluid in the streamline to a stream tube, and then revised by considering the viscous effect and integrated on the cross section. This derivation is not rigorous and the effect of turbulence is not considered. In this paper, the energy equation for the total flow is derived by using the Navier-Stokes equations in Fluid Mechanics, the results are as follows：（1） A new energy equation for steady channel flows of incompressible homogeneous liquid is obtained, which includes the variation of the turbulent kinetic energy along the channel, the formula for the mechanical energy loss of the total flow can be determined directly in the deduction process.（2） The theoretical solution of the velocity field for laminar flows in a rectangular open channel is obtained and the mechanical energy loss in the energy equation is calculated. The variations of the coefficient of the mechanical energy loss against the Reynolds number and the width-depth ratio are obtained.（3） The turbulent flow in a rectangular open channel is simulated using 3-D Reynolds averaged equations closed by the Reynolds stress model（RSM）, and the variations of the coefficient of the mechanical energy loss against the Reynolds number and the width-depth ratio are discussed.

关键词： open channel mechanical energy equation steady flow turbulent flow

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Flow characteristics of rectangular open channels with compound vegetation roughness

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Applied Mathematics and Mechanics(English Edition) 2016年第3期37卷 341-348页

作者： Yuhong ZENG Wenxin HUAI Mingdeng ZHAo state key laboratory of water resources and hydropower engineering science Wuhan University

An idealized parallel flow caused by a lateral bed roughness difference due to the partial vegetation across a channel is investigated. Similar to the flow in a compound channel, there are mixing layers adjacent to the interface between the vegetation and the non-vegetation lanes, and a lateral momentum exchange occurs between the slow- moving water in the former lane and the fast-moving water in the latter lane. Under a uniform flow condition, the three-dimensional with different discharges and water depths are （3D） instantaneous velocities of two cases measured with a 16 MHz acoustic Doppler velocimeter （micro ADV）. The longitudinal variation of the streamwise velocity and the vertical variation of the Reynolds stress are analyzed. A quadrant analysis is carried out to investigate the outward and inward interaction, ejection, and sweep phenomenon caused by the vegetation variation across the channel. The results show that the flow characteristics in the vegetation lane are similar to those in an open channel fully covered with submerged vegetation, and the flow characteristics in the smooth non-vegetation lane are similar to those in a free open channel. For the cases studied here, the width of the mixing region is about 10~ of the channel width, and the mixing region is mainly on the non-vegetation half.

关键词： vegetated flow lateral momentum exchange acoustic Doppler velocimeter(ADV) mixing layer quadrant analysis

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Three-dimensional prediction of reservoir water temperature by the lattice Boltzmann method: Validation

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Journal of Hydrodynamics 2015年第2期27卷 248-256页

作者：刁伟程永光张春泽吴家阳 state key laboratory of water resources and hydropower engineering science Wuhan University

The water temperature stratification in large reservoirs might have serious ecological and environmental consequences. The modeling of the temperature distribution and its history is of great importance both for studying the underlying mechanisms and for controlling the adverse effects. To develop an effective and efficient method for simulation of temporal and spatial temperature variations, a lattice Boltzmann method（LBM） model for 3-D thermal buoyancy flows is proposed and validated by the temperature data measured in a model reservoir. This paper discusses important aspects of the LBM and its turbulence model, analyzes the gravity sinking mechanism of cold currents, and demonstrates the complexity of the temperature redistribution process. Good agreement between the simulated and measured results shows that the newly developed method is feasible and powerful, and it will be used for the water temperature prediction in actual reservoirs in a near future.

关键词： lattice Boltzmann method(LBM) thermal buoyancy reservoir water temperature multi-dimensional simulation

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Numerical analysis of flow separation zone in a confluent meander bend channel

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Journal of Hydrodynamics 2017年第4期29卷 716-723页

作者：隋斌黄社华 state key laboratory of water resources and hydropower engineering science Wuhan University

The flow pattern in the confluent meander bend channel under the conditions of different discharge ratios and junction angles is numerically simulated by means of the large eddy simulation（LES）, and the characteristics of the flow separation zone are analyzed. Numerical results are well validated by experimental data with a good agreement. Analysis of the vertical confinement shows that the turbulence within the separation zone can be characterized as quasi-2-D. Details of the separation zone characteristics are revealed as shown by mean velocity isolines. According to the analysis of numerical results, the length and the width of the separation zone generally increase with the increase of the discharge ratio and the junction angle. However, the width of the separation zone keeps substantially constant when the junction angle increases from 60 o to90o. The dimensionless shape of the separation zone is nearly the same for three discharge ratios and three junction angles. The formulas of the relative width and the relative length of the separation zone are obtained by means of the polynomial fit method.

关键词： Large eddy simulation(LES) separation zone discharge ratio junction angle quasi-2-D

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Simulation of the load rejection transient process of a francis turbine by using a 1-D-3-D coupling approach

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Journal of Hydrodynamics 2014年第5期26卷 715-724页

作者：张晓曦程永光杨建东夏林生赖旭 state key laboratory of water resources and hydropower engineering science Wuhan University

This paper presents the simulation and the analysis of the transient process of a Francis turbine during the load rejection by employing a one-dimensional and three-dimensional （1-D-3-D） coupling approach. The coupling is realized by partly overlapping the I-D and 3-D parts, the water hammer wave is modeled by defining the pressure dependent density, and the guide vane closure is treated by a dynamic mesh method. To verify the results of the coupling approach, the transient parameters for both typical models and a real power station are compared with the data obtained by the 1-D approach, and good agreements are found. To investigate the differences between the transient and steady states at the corresponding operating parameters, the flow characteristics inside a turbine of the real power station are simulated by both transient and steady methods, and the results are analyzed in details. our analysis suggests that there are just a little differences in the turbine outer characteristics, thus the traditional 1-D method is in general acceptable. However, the flow patterns in the spiral casing, the draft tube, and the runner passages are quite different： the transient situation has obvious water hammer waves, the water inertia, and some other effects. These may be crucial for the draft tube pul- sation and need further studies.

关键词： Francis turbine hydraulic transients CFD simulation flow characteristics

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