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

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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 *** 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 ***,particle calculation time step will directly affect the efficiency of coupling *** this work,a local grid and time step refinement method is proposed to simulate multiphase and polydisperse particle fluid-ization reaction *** 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 *** the two-phase coupling process,particles are divided into different groups based on physical properties,each group has its own independent time *** 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 *** 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 *** 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

Halogen-bond induced unusual polyhalogen anions formation in hydrogen-bonded frameworks to secure iodine sequestration

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Nano Research 2024年第7期17卷 6766-6772页

作者： Yi Xie Pengling Huang Qiang Gao Shiyu Wang Jianchen Wang Gang Ye Collaborative Innovation Center of Advanced nuclear energy technology Institute of Nuclear and New Energy TechnologyTsinghua UniversityBeijing 100084China

Safe confinement of fission iodine isotopes for long-term radioactive waste disposal remains a formidable challenge,as conventional sorbents provide inherently weak iodine-host *** report here a novel halogen bond(X-bond)directed strategy to sequester volatile iodine in hydrogen-bonded(H-bonded)frameworks with unprecedented ***-assisted Hbonded frameworks bearing open halide sites are developed,showing distinctive iodine encapsulation behaviors without compromising the *** crystallographic evidence indicates the formation of X-bonds,i.e.,I–I···Cl−and I–I···Br^(−),within the confined pore *** polyhalogen anions,i.e.,[I_(2)Cl_(2)]^(2−)and[I_(2)Br_(2)]^(2−),sustained in H-bonded frameworks are identified for the first *** X-bond reinforced host-guest interaction affords robust iodine trapping without leaking out even at elevated temperatures up to 180°*** integrating the halogen-bond chemistry with H-bonded frameworks,this study offers fresh concepts for developing effective host reservoirs to secure fission iodine isotopes from spent fuel reprocessing off-gases.

关键词： halogen-bond chemistry anion coordination chemistry hydrogen-bonded organic frameworks polyhalogen anions iodine confinement

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 *** 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 *** pave the way for further investigation,herein,a comprehensive review focusing on the fundamental science of lithium are ***,the natures of lithium atoms and their isotopes,lithium clusters and lithium crystals are revisited,especially their structural and energetic ***,the electrochemical properties of lithium metal are *** 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 *** 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

Trial application of the envelope method to the potential ambiguity problem

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nuclear Science and Techniques 2024年第1期35卷 73-80页

作者： Li-Yuan Hu Yu-Shou Song Fundamental Science on nuclear Safety and Simulation technology Laboratory Harbin Engineering UniversityHarbin 150001China College of nuclear Science and technology Harbin Engineering UniversityHarbin 150001China Key Laboratory of nuclear Safety and Advanced nuclear energy technology Ministry of Industry and Information TechnologyHarbin 150001China

The optical potential ambiguity is a long-standing problem in the analysis of elastic scattering *** a specific collid-ing system,ambiguous potential families can lead to different behaviors in the nearside and farside scattering *** contrast,the envelope method can decompose the experimental data into two components with negative and positive deflection angles,***,a question arises as to whether the comparison between the calculated nearside(or farside)component and the derived positive-deflection-angle(or negative-deflection-angle)component can help analyze the potential ambiguity *** this study,we conducted a trial application of the envelope method to the potential ambiguity *** envelope method was improved by including uncertainties in the experimental *** colliding systems of 16O+28Si at 215.2 MeV and 12C+12C at 1016 MeV were considered in the *** each colliding system,the angular distribution experimental data were described nearly equally well by two potential sets,one of which is“surface transpar-ent”and the other is *** calculated angular distributions were decomposed into nearside and farside scattering *** the improved envelope method,the experimental data were decomposed into the positive-deflection-angle and negative-deflection-angle components,which were then compared with the calculated nearside and farside *** capability of the envelope method to analyze the potential ambiguities was also discussed.

关键词： Elastic scattering Optical potential ambiguities Envelope method Nearside/farside decomposition

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

Response characteristics of PWR primary circuit under SBLOCAs considering steam bypass discharging

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nuclear Science and Techniques 2024年第6期35卷 189-201页

作者： Shuai Yang Xiang-Bin Li Yu-Sheng Liu Jia-Ning Xu De-Chen Zhang School of nuclear Science and Engineering North China Electric Power UniversityBeijing 102206China Beijing Key Laboratory of Passive Safety technology for nuclear energy Beijing 102206China nuclear and Radiation Safety Center MEPBeijing 100084China

Small-break superposed station blackout(SBO)accidents are the basic design accidents of nuclear power *** the condition of a small break in the cold leg,SBO further increases the severity of the accident,and the steam bypass discharg-ing system(GCT)in the second circuit can play an important role in guaranteeing core *** explore the influence of the GCT on the thermal-hydraulic characteristics of the primary circuit,RELAP5 software was used to establish a numerical model based on a typical pressurized water reactor nuclear power *** different small breaks in the cold-leg super-posed SBO were selected,and the impact of the GCT operation on the transient response characteristics of the primary and secondary circuit systems was *** results show that the GCT plays an indispensable role in core heat removal during an accident;otherwise,core safety cannot be *** GCT was used in conjunction with the primary safety injection system during the placement *** the break diameter was greater than a certain critical value,the core cooling rate could not be guaranteed to be less than 100 K/h;however,the core remained in a safe state.

关键词： Steam bypass discharging Pressurized water reactor SBLOCA Numerical simulation

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 *** is strong attraction between Fe and–COO,and Van der Waals force between Fe and-NH_(3),*** the interaction of AA@Fe^(0)with TBP and DD,Van der Waal force plays an important ***@Fe^(0)was synthesized in laboratory and characterized to investigate physicochemical *** 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 *** 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

Plasma spray coating on interconnector toward promoted solid oxide fuel cells and solid oxide electrolysis cells

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Frontiers in energy 2024年第3期18卷 390-398页

作者： Junwen CAO 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

Interconnector is a critical component to construct solid oxide cells (SOCs) stack. Oxidation of metallic interconnectors and Cr poisoning caused by oxidation are important factors that lead to long-term performance degradation of SOCs. Coating on the interconnector surface is an important approach to inhibit the oxidation and Cr migration of the interconnector. Herein, (La0.75Sr0.25)0.95MnO3–δ (LSM) and Mn1.5Co1.5O4 (MCO) are used to fabricate the coatings of interconnector. Two advanced thermal spray technology, atmospheric plasma spraying (APS) and low-pressure plasma spray (LPPS), are adopted for the coating preparation. The electrochemical performance, rising and cooling cycle stability, and Cr diffusion inhibition performance of the coatings are tested and evaluated. The result indicates that MCO can generate more uniform and denser coatings than LSM. In addition, MCO coatings prepared by LPPS shows the best electrochemical performance, rising and cooling cycle stability, and Cr diffusion inhibition. The initial area specific resistance (ASR) is 0.0027 Ω·cm2 at 800 °C. After 4 cooling cycle tests, the ASR increases to 0.0032 Ω·cm2 but lower than other samples. Meanwhile, the relative intense of Cr at the interface of SUS430 with MCO coatings fabricated by LPPS is lower than that of MCO fabricated by APS after 4 rising and cooling cycle operations, showing more favorable Cr diffusion inhibition performance.

关键词： interconnector coating plasma spray electrochemical performance Cr diffusion inhibition solid oxide cells(SOCs)

Investigation on cavitating turbulent flow for the twisted NACA66 hydrofoil using a PANS model with helicity modification

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Journal of Hydrodynamics 2024年第2期36卷 219-231页

作者： Chen Geng Zhao-hui Qian Ke-xin Zheng Wei-xiang Ye Xian-wu Luo State Key Laboratory of Hydroscience cand Engineering Deparment of Energy and Power EngineeringTsinghua UniversityBeijing 100084China Institute of nuclear and New energy technology Tsinghua UniversityBeijing 100084China

In the present paper,the unsteady cavitating turbulent flow over the twisted NACA66 hydrofoil is investigated based on an modified shear stress transfer k-ωpartially averaged Navier-Stokes(MSST PANS)model,i.e.,new MSST PANS(NMSST PANS)model,where the production term of kinetic energy in the turbulence model is modified with *** with the experimental data,cavitation evolution and its characteristic frequency are satisfactorily predicted by the proposed NMSST PANS *** is revealed that the interaction among the main flow,the reentrant jets,and sheet cavitation causes the formation of the primary shedding cavity near the mid-span and the secondary shedding cavity at each side of the twisted hydrofoil,and further induces the remarkable pressure gradient around shedding *** with the development of the primary and the secondary shedding cavities,the great pressure gradient associated with large cavity volume variation promotes the vortical flow generation and the spatial deformation of vortex structure during cavitation evolution,and results in the primary and the secondary U-type ***,dynamic mode decomposition(DMD)analysis is utilized to confirm the interaction among the main flow,the main reentrant jet and two side reentrant jets,and *** results indicate that the proposed NMSST PANS model is suitable to simulate the complicated cavitating turbulent flow for various engineering applications.

关键词： Cavitating turbulent flow partially averaged Navier-Stokes(PANS)model hydrofoil numerical simulation