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CFD-DEM simulation of fluorination reaction in fluidized beds with local grid and time refinement method

Particuology 2024年第1期84卷 145-157页

作者： Mofan Qiu Lin Jiang Rongzhen Liu Yaping Tang Malin Liu institute of nuclear and new energy technology Collaborative Innovation Center of Advanced Nuclear Energy TechnologyTsinghua UniversityBeijing100084China

The gas-solid reaction process with wide particle size distribution is extensively used in the chemical engineering field,especially the particle reacts with the gas gradually,such as fluorination reactions in fluidized beds.When the computational fluid dynamics-discrete element method(CFD-DEM)is used for the coupling simulation of multiphase and polydisperse particle reaction system,the grid size directly affects the accuracy of flow field information and simulation of chemical reaction.Furthermore,particle calculation time step will directly affect the efficiency of coupling calculation.In this work,a local grid and time step refinement method is proposed to simulate multiphase and polydisperse particle fluid-ization reaction system.In this method,the refined DEM grids are automatically generated in the computational domain around the fine particles,and the detailed fluid phase information is obtained with the interpolation algorithm.In the two-phase coupling process,particles are divided into different groups based on physical properties,each group has its own independent time step.The multistage conical-cylindrical spouted bed is proposed for the fluorination reaction process;the operating gas ve-locity range of the polydisperse particle system is extended by the new design while the particle size distribution changes with the gas-solid reaction process.It is demonstrated that the local grid and time step refinement method can improve the accuracy and efficiency of the traditional CFD-DEM method in the reaction process simulation,which describes a polydisperse particle system with wide particle size distribution.Aimed at improving the simulation accuracy and efficiency,this paper will be helpful for simulating the particle reaction process in the gas-solid fluidized bed and beneficial for the development of the CFD-DEM method.

关键词： CFD-DEM Polydisperse particle Two-phase flow Fluidized bed

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CFD-DEM simulation of high density particles fluidization behaviors in 3D conical spouted beds

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Particuology 2024年第5期88卷 266-281页

作者： Lin Jiang Mofan Qiu Rongzheng Liu Bing Liu Youlin Shao Malin Liu institute of nuclear and new energy technology Collaborative Innovation Center of Advanced Nuclear Energy TechnologyTsinghua UniversityBeijing 100084China

The spouted bed has been used in the coating process of high-density nuclear fuel particle.The particle fluidization behaviors in pseudo-2D and 3D spouted beds were simulated and validated.The effects of four independent variables(cone angle,particle density,inlet gas velocity,and particle loading)on particle fluidization behaviors in the 3D spouted bed were investigated systematically.The cone angle effect on fluidization mechanism was studied quantitatively first time.A new fluidization quality index was proposed based on the particle entrainment principle,and an extreme value was obtained when the cone angle was 60°,considered to be the optimum value for the 3D conical spouted bed.It was indicated the gas–solid contact efficiency can be kept up if the gas velocity was proportional toρp 0.65 and N p 0.78 when the particle density or loading was increased.These results will be useful for geometry and operation parameters design of the 3D conical spouted bed and helpful for developing the fluidization mechanism of high-density particles.

关键词： Spouted bed High-density particle CFD-DEM Fluidization quality index Particle loading

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Perception of fundamental science to boost lithium metal anodes toward practical application

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Green energy & Environment 2024年第3期9卷 454-472页

作者： Jinkun Wang Li Wang Hong Xu Li Sheng Xiangming He institute of nuclear and new energy technology Tsinghua UniversityBeijing100084China

As a key material for lithium metal batteries(LMBs),lithium metal is one of the most promising anode materials to break the bottleneck of battery energy density and a commonly used active material for reference electrodes.Although lithium anodes are regarded as the holy grail of lithium batteries,decades of exploration have not led to the successful commercialization of LMBs,due mainly to the challenges related to the inherent properties of lithium metal.To pave the way for further investigation,herein,a comprehensive review focusing on the fundamental science of lithium are provided.Firstly,the natures of lithium atoms and their isotopes,lithium clusters and lithium crystals are revisited,especially their structural and energetic properties.Subsequently,the electrochemical properties of lithium metal are reviewed.Numerous important concepts and scientific questions,including the electronic structure of lithium,influence of high pressure and low temperature on the properties of lithium,factors influencing lithium deposition,generation of lithium dendrites,and electrode potential of lithium in different electrolytes,are explained and analyzed in detail.Approaches to improve the performance of lithium anodes and thoughtfulness about the electrode potential in lithium battery research are proposed.

关键词： Lithium Cluster Crystal Physicochemical property Fundamental science

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Amino acids modified nanoscale zero-valent iron:Density functional theory calculations,experimental synthesis and application in the Fenton-like degradation of organic solvents

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Journal of Environmental Sciences 2024年第1期135卷 296-309页

作者： Xingchen Yang Fucheng Ming Jianlong Wang Lejin Xu Department of nuclear Engineering and technology School of Energy and Power EngineeringHuazhong University of Science and TechnologyWuhan 430074China China-EU institute for Clean and Renewable energy Huazhong University of Science and TechnologyWuhan 430074China institute of nuclear and new energy technology Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of EducationTsinghua UniversityBeijing 100084China Beijing Key Laboratory of Radioactive Wastes Treatment Tsinghua UniversityBeijing 100084China

To improve the adsorption and catalytic performance of heterogeneous Fenton-like catalysts for oil wastes,amino acids were used to modify nanoscale zero-valent iron(AA@Fe^(0)),which were applied in the Fenton-like degradation of organic solvents(tributyl phosphate and n-dodecane,named TBP and DD).Twelve amino acids,i.e.,glycine(Gly),alanine(Ala),leucine(Leu),proline(Pro),phenylalanine(Phe),methionine(Met),cysteine(Cys),asparagine(Asn),serine(Ser),glutamic acid(Glu),lysine(Lys)and arginine(Arg),were selected and calculated by density functional theory(DFT).The optimized structure,charge distribution,the highest occupied molecular orbital(HOMO),the lowest unoccupied molecular orbital(LUMO),interaction region indicator(IRI)isosurface map and adsorption energy of AA@Fe^(0),AA@Fe^(0)-TBP and AA@Fe^(0)-DD were studied,which indicated that Fe is more likely to approach and charge transfer with-COO and-NH_(3) on theα-carbon of amino acids.There is strong attraction between Fe and–COO,and Van der Waals force between Fe and-NH_(3),respectively.In the interaction of AA@Fe^(0)with TBP and DD,Van der Waal force plays an important role.AA@Fe^(0)was synthesized in laboratory and characterized to investigate physicochemical properties.In Fenton-like degradation of organic solvents,the change of COD in water phase during the degradation process as well as the volume of the organic phase after the reaction were investigated.The results of calculations combined with experiments showed that Ser-modified Fe^(0)performed the best in these amino acids,with 98%removal of organic solvents.A possible catalytic mechanism was proposed in which amino acids acted a linking role between Fe and organic solvents,activating H_(2)O_(2)to generate hydroxyl radicals for the degradation of organic solvents.

关键词： Amino acids Nanoscale zero-valent iron Density functional theory Organic solvents Fenton-like degradation

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Chord length sampling correction analysis for dispersion fuel in Monte Carlo simulation

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nuclear Science and Techniques 2024年第4期35卷 57-64页

作者： Zhao-Yu Liang Ding She Yu-Tong Wen Lei Shi institute of nuclear and new energy technology(INET) Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of EducationTsinghua UniversityBeijing 100084China

Dispersion fuels,knowned for their excellent safety performance,are widely used in advanced reactors,such as hightemperature gas-cooled reactors.Compared with deterministic methods,the Monte Carlo method has more advantages in the geometric modeling of stochastic media.The explicit modeling method has high computational accuracy and high computational cost.The chord length sampling(CLS)method can improve computational efficiency by sampling the chord length during neutron transport using the matrix chord length?s probability density function.This study shows that the excluded-volume effect in realistic stochastic media can introduce certain deviations into the CLS.A chord length correction approach is proposed to obtain the chord length correction factor by developing the Particle code based on equivalent transmission probability.Through numerical analysis against reference solutions from explicit modeling in the RMC code,it was demonstrated that CLS with the proposed correction method provides good accuracy for addressing the excludedvolume effect in realistic infinite stochastic media.

关键词： Stochastic media Monte Carlo Chord length sampling Excluded-volume effect Chord length correction

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PDOL-Based Solid Electrolyte Toward Practical Application:Opportunities and Challenges

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Nano-Micro Letters 2024年第7期16卷 109-141页

作者： Hua Yang Maoxiang Jing Li Wang Hong Xu Xiaohong Yan Xiangming He institute for Advanced Materials School of Materials Science and EngineeringJiangsu UniversityZhenjiang 212013People’s Republic of China institute of nuclear and new energy technology Tsinghua UniversityBeijing 100084People’s Republic of China

Polymer solid-state lithium batteries(SSLB)are regarded as a promising energy storage technology to meet growing demand due to their high energy density and safety.Ion conductivity,interface stability and battery assembly process are still the main challenges to hurdle the commercialization of SSLB.As the main component of SSLB,poly(1,3-dioxolane)(PDOL)-based solid polymer electrolytes polymerized in-situ are becoming a promising candidate solid elec-trolyte,for their high ion conductivity at room temperature,good battery elec-trochemical performances,and simple assembly process.This review analyzes opportunities and challenges of PDOL electrolytes toward practical application for polymer SSLB.The focuses include exploring the polymerization mechanism of DOL,the performance of PDOL composite electrolytes,and the application of PDOL.Furthermore,we provide a perspective on future research directions that need to be emphasized for commercialization of PDOL-based electrolytes in SSLB.The exploration of these schemes facilitates a comprehensive and profound understanding of PDOL-based polymer electrolyte and provides new research ideas to boost them toward practical application in solid-state batteries.

关键词： Poly(1,3-dioxolane) Solid electrolyte Polymerization mechanism Composite electrolyte Practical application

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Performance of the Multilayer Film for Infrared Stealth based on VO2 Thermochromism

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Journal of Thermal Science 2024年第4期33卷 1312-1324页

作者： LI Yaru WANG Fuqiang ZHANG Aoyu FU Zhichang SU Ronghua GAO Tengfei WANG Zhen GUO Jicheng ORDOS institute of technology School of new energy Harbin Institute of Technology at Weihai School of energy Science and Engineering Harbin Institute of Technology Defense Engineering institute AMSPLA

With the development of detection and identification technology,infrared stealth is of great value to realize anti-reconnaissance detection of military targets.At present,infrared stealth materials generally have deficiency,such as complex structure,inconvenient radiation regulation and cumbersome preparation steps,which greatly limit the practical application of infrared stealth materials.In view of the above deficiency of infrared stealth materials,we proposed a kind of multilayer film for infrared stealth using VO2thermochromism based on the temperature response mechanism of tuna to adjust its color,and through the intelligent reversible radiation regulation mechanism to meet the infrared stealth requirements of tanks in different actual scenes.The results show that when the temperature increases from 300 K to 373 K,the peak emissivity of the film decreases from 94% to 20% in the 8-14 μm band after structural optimization,which can realize the infrared stealth of the high temperature target in the 8-14 μm band.The average emissivity of the multilayer film for infrared stealth at3-5μm and 8-14μm band can be reduced to 34% and 27% at 373 K,and the peak emissivity at 5-8 μm band can reach 65%,realizing dual-band infrared stealth in the 3-5 μm and 8-14 μm bands and heat dissipation in the 5-8μm band.The multilayer film for infrared stealth based on VO2thermochromism designed by the authors can meet the characteristics of simple film structure,convenient radiation regulation and simple preparation.

关键词： vanadium dioxide multilayer film infrared stealth thermal management

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Recent advances and challenges of nitrogen/nitrate electro catalytic reduction to ammonia synthesis

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Frontiers in energy 2024年第2期18卷 128-140页

作者： Junwen CAO Yikun HU Yun ZHENG Wenqiang ZHANG Bo YU institute of nuclear and new energy technology(INET) Collaborative Innovation Center of Advanced Nuclear Energy TechnologyTsinghua UniversityBeijing 100084China Department of Chemical Engineering University of WaterlooWaterlooOntario N2L 3G1Canada institute of new energy Materials and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China

The Haber-Bosch process is the most widely used synthetic ammonia technology at present.Since its invention,it has provided an important guarantee for global food security.However,the traditional Haber-Bosch ammonia synthesis process consumes a lot of energy and causes serious environmental pollution.Under the serious pressure of energy and environment,a green,clean,and sustainable ammonia synthesis route is urgently needed.Electrochemical synthesis of ammonia is a green and mild new method for preparing ammonia,which can directly convert nitrogen or nitrate into ammonia using electricity driven by solar,wind,or water energy,without greenhouse gas and toxic gas emissions.Herein,the basic mechanism of the nitrogen reduction reaction(NRR)to ammonia and nitrate reduction reaction(NO_(3)^(-))to ammonia were discussed.The representative approaches and major technologies,such as lithium mediated electrolysis and solid oxide electrolysis cell(SOEC)electrolysis for NRR,high activity catalyst and advanced electrochemical device fabrication for(NO_(3)^(-))RR and electrochemical ammonia synthesis were summarized.Based on the above discussion and analysis,the main challenges and development directions for electrochemical ammonia synthesis were further proposed.

关键词： electrochemical ammonia synthesis nitrogen nitrate nitrogen reduction reaction(NRR)to ammonia nitrate reduction reaction(NO_(3)^(-))RR

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Imaging plate scanners calibration and the attenuation behavior of imaging plate signals

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Chinese Physics B 2024年第6期33卷 38-44页

作者：薄楠王乃彦 College of nuclear Science and technology Beijing Normal UniversityBeijing 100875China China institute of Atomic energy Beijing 102413China

Based on previously reported work, we propose a new method for calibrating image plate(IP) scanners, offering greater flexibility and convenience, which can be extended to the calibration tasks of various scanner models. This method was applied to calibrate the sensitivity of a GE Typhoon FLA 7000 scanner. Additionally, we performed a calibration of the spontaneous signal attenuation behavior for BAS-MS, BAS-SR, and BAS-TR type IPs under the 20±1℃ environmental conditions, and observed significant signal carrier diffusion behavior in BAS-MS IP. The calibration results lay a foundation for further research on the interaction between ultra-short, ultra-intense lasers and matter.

关键词： image plate scanner ultra-short ultra-intense lasers

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Functional Optical Fiber Sensors Detecting Imperceptible Physical/Chemical Changes for Smart Batteries

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Nano-Micro Letters 2024年第8期16卷 268-308页

作者： Yiding Li Li Wang Youzhi Song Wenwei Wang Cheng Lin Xiangming He institute of nuclear and new energy technology Tsinghua UniversityBeijing 100084People’s Republic of China National Engineering Research Center of Electric Vehicles Beijing Institute of Technology(BIT)Beijing 100081People’s Republic of China Shenzhen Automotive Research institute of BIT(Shenzhen Research institute of National Engineering Research Center of Electric Vehicles) Shenzhen 518118People’s Republic of China

The battery technology progress has been a contradictory process in which performance improvement and hidden risks coexist.Now the battery is still a“black box”,thus requiring a deep understanding of its internal state.The battery should“sense its internal physical/chemical conditions”,which puts strict requirements on embedded sensing parts.This paper summarizes the application of advanced optical fiber sensors in lithium-ion batteries and energy storage technologies that may be mass deployed,focuses on the insights of advanced optical fiber sensors into the processes of one-dimensional nano-micro-level battery material structural phase transition,electrolyte degradation,electrode-electrolyte interface dynamics to three-dimensional macro-safety evolution.The paper contributes to understanding how to use optical fiber sensors to achieve“real”and“embedded”monitoring.Through the inherent advantages of the advanced optical fiber sensor,it helps clarify the battery internal state and reaction mechanism,aiding in the establishment of more detailed models.These advancements can promote the development of smart batteries,with significant importance lying in essentially promoting the improvement of system consistency.Furthermore,with the help of smart batteries in the future,the importance of consistency can be weakened or even eliminated.The application of advanced optical fiber sensors helps comprehensively improve the battery quality,reliability,and life.

关键词： Smart battery Advanced embedded optical fiber sensor Battery internal physical/chemical state Quality-reliability-life characteristic

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