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Co_(2)N Nanoparticles Anchored on N-Doped Active Carbon as Catalyst for Oxygen Reduction Reaction in Zinc–Air Battery

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Energy & Environmental Materials 2022年第3期5卷 935-943页

作者： Xianli Wu Guosheng Han Hao Wen Yanyan Liu Lei Han Xingyu Cui Jiajing Kou Baojun Li Jianchun Jiang Research Center of Green Catalysis College of ChemistryZhengzhou University100 Science RoadZhengzhou 450001China National Engineering Laboratory for Biomass Chemical Utilization Institute of Chemical Industry of Forest ProductsChinese Academy of ForestryNanjing 210042China College of Science Henan Agricultural UniversityZhengzhou 450002China Davidson School of Chemical Engineering Purdue University480 Stadium Mall DriveIN 47906United States State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University28 Xianning West RoadXi'an 710049China

The development of efficient catalytic electrode toward oxygen reduction reaction(ORR)is still a great challenge for the wide use of zinc–air ***,Co_(2)N nanoparticles(NPs)anchored on N-doped carbon from cattail were verified with excellent catalytic performances for *** onset and half-wave potentials over the optimal catalyst reach to 0.96 V and 0.84 V,*** retention rates of 96.8%after 22-h test and 98.8%after running 1600 s were obtained in 1 M methanol *** functional theory simulation proposes an apparently increased electronic states of Co_(2)N in N-doped carbon layer close to the Fermi *** charge density,favorable adsorption,and charge transfer of intermediates originate from the coexistence of Co_(2)N NPs and N atoms in carbon *** superior catalytic activity of composites also was confirmed in zinc–air *** novel catalytic property and controllable preparation approach of Co_(2)Ncarbon composites provide a promising avenue to fabricate metal-containing catalytically active carbon from biomass.

关键词： catalytically active carbon Co2N nanoparticles N-doping oxygen reduction reaction zinc–air battery

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A Gpu-Accelerated Multi-Resolution Lsmps Method for multiphase flows Simulation with Gas-Liquid Phase Transition

SSRN

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SSRN 2024年

作者： Cao, Sheng Ren, Qianyong Wang, Wenpeng Zhang, Bin Shan, Jianqiang School of Nuclear Science and Technology Xi’an Jiaotong University Shaanxi Xi’an710049 China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Shaanxi Xi’an710049 China

The meshless Lagrangian method (particle method) demonstrates significant advantages in simulating multiphase flows with highly dynamic phase interfaces and has been widely applied in research areas such as ocean engineering, nuclear engineering, and aerospace engineering. The least squares moving particle semi-implicit (LSMPS) method theoretically attains high-order accuracy, significantly enhancing the precision and stability of simulations. However, compared to traditional Eulerian methods, its numerical discretization is more complex and computationally intensive, which limits its applicability in large-scale simulations. To mitigate these challenges, a multi-resolution particle model is implemented to reduce computational costs, and algorithmic improvements and optimizations enable GPU-based parallel processing, significantly boosting computational efficiency. Building on this foundation, a high-precision surface particle detection algorithm and a stable gas-liquid phase transition model are developed. The phase transition model integrates the volume change resulting from phase transition as a source term in the pressure Poisson equation. Benchmark tests of single bubble rising in liquid, Rayleigh-Taylor instability, and two-dimensional horizontal film boiling were conducted to validate the accuracy and efficiency of the GPU- accelerated multi-resolution LSMPS method for simulating multiphase flows, thereby promoting the application of the LSMPS method in both scientific research and practical engineering. © 2024, The Authors. All rights reserved.

关键词： Poisson equation

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Molecular dynamics simulations of ovalbumin adsorption at squalene/water interface

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Chinese Journal of Chemical engineering 2022年第10期50卷 369-378页

作者： Qingxia Xiong Ying Ren Yufei Xia Guanghui Ma Reiji Noda Wei Ge State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Division of Environmental Engineering Science Graduate School of Science and TechnologyGunma University1-5-1 Tenjin-choKiryuGunma 376-8515Japan State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100190China

The adsorption of protein molecules to oil/water(O/W)interface is of critical importance for the product design in a wide range of technologies and industries such as biotechnology,food industry and pharmaceutical *** this work,with ovalbumin(OVA)as the model protein,the adsorption conformations at the O/W interface and the adsorption stability have been systematically studied via multiple simulation methods,including all-atom molecular dynamic(AAMD)simulations,coarse-grained molecular dynamic(CGMD)simulations and enhanced sampling *** computational results of AAMD and CGMD show that the hydrophobic tail of OVA tends to be folded under long time relaxation in aqueous phase,and multiple adsorption conformations can exist at the interface due to heterogeneous interactions raising from oil and water *** further study the adsorption sites of the protein,the adsorption kinetics of OVA at the O/W interface is simulated using metadynamics method combined with CGMD simulations,and the result suggests the existence of multiple adsorption conformations of OVA at interface with the head-on conformation as the most stable *** all,this work focuses on the adsorption behaviors of OVA at squalene/water interface,and provides a theoretical basis for further functionalization of the proteins in emulsion-based products and engineering.

关键词： Molecular dynamicssimulation Metadynamics Protein adsorption Structural stability Ovalbumin

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Universality class of machine learning for critical phenomena

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Science China(Physics,Mechanics & Astronomy) 2023年第12期66卷 63-70页

作者： Gaoke Hu Yu Sun Teng Liu Yongwen Zhang Maoxin Liu Jingfang Fan Wei Chen Xiaosong Chen School of Systems Science and Institute of Nonequilibrium Systems Beijing Normal UniversityBeijing 100875China Data Science Research Center Faculty of ScienceKunming University of Science and TechnologyKunming 650500China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Herein,percolation phase transitions on a two-dimensional lattice were studied using machine learning *** reveal that different phase transitions belonging to the same universality class can be identified using the same neural networks(NNs),whereas phase transitions of different universality classes require different *** on this finding,we proposed the universality class of machine learning for critical ***,we investigated and discussed the NNs of different universality *** research contributes to machine learning by relating the NNs with the universality class.

关键词： universality class machine learning percolation

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Analysis of Gas-Cooled Micro Modular Reactor (MMR) Fuel

SSRN

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SSRN 2024年

作者： Deng, Chaoqun Zhu, Siyang He, Yanan Wu, Yingwei He, Kai Zhang, Jing Su, Guanghui School of Nuclear Science and Technology Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi’an710049 China China Nuclear Power Engineering Co. Ltd. Beijing100840 China

The gas-cooled micro modular reactor (MMR) is a novel concept with compact fuel form consists of thousands of tri-isotropic fuel (TRISO) particles dispersed in silicon carbide matrix. The MMR fuel is high volume packing fraction and horizontally placed within graphite channels. Due to the complexity of the fuel structure and the challenges involved in simulation, a multi-scale and multi-physics coupled analyses method of MMR fuel was realized in this work by implementing physical models into the open-source finite element platform MOOSE. Though the simulation of the typical design MMR fuel during normal operation, the thermal-mechanical analysis and the failure analysis were conducted. The results show that the arrangement of MMR fuel horizontally within graphite channels resulted in non-uniform gap between the fuel and graphite brick, leading to an "off-center" temperature distribution within the fuel, the peak temperature is about 1314 K. Higher-temperature sub-zones exhibit greater internal pressure within TRISO and show greater tensile stress in the Chemical Vapor Deposited Silicon Carbide (CVD-SiC) layer. Regarding fuel failure analysis, this work found limited impact from Pd penetration and kernel migration. Pressure-induced particle failure, closely linked with stress in CVD-SiC, emerges as the primary failure criterion. The overall probability of fuel failure remains relatively low, with a maximum probability of 4.1×10-5. Statistical data reveals that a significant majority (71%) of TRISO particles exhibit a failure probability below 2×10-5, while only 8.8% reach 4×10-5 © 2024, The Authors. All rights reserved.

关键词： Graphite

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Gas-phase synthesis of Ti_(2)CCl_(2) enables an efficient catalyst for lithiumsulfur batteries

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The Innovation 2024年第1期5卷 33-40页

作者： Maoqiao Xiang Zihan Shen Jie Zheng Miao Song Qiya He Yafeng Yang Jiuyi Zhu Yuqi Geng Fen Yue Qinghua Dong Yu Ge Rui Wang Jiake Wei Weiliang Wang Haiming Huang Huigang Zhang Qingshan Zhu Chuanfang John Zhang State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of the Chinese Academy of SciencesBeijing 100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100190China China Nuclear Power Engineering Co. Ltd.117 West Third Ring RoadNorth SectionBeijing 100840China College of Materials Science&Engineering Sichuan UniversityChengdu 610065China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Physics Guangdong Province Key Laboratory of Display Material and TechnologyCenter for Neutron Science and TechnologySun Yat-sen UniversityGuangzhou 510275China Solid State Physics&Material Research Laboratory School of Physics and Materials ScienceGuangzhou UniversityGuangzhou 510006China

MXenes have aroused intensive enthusiasm because of their exotic properties and promising ***,to date,they are usually synthesized by etching *** synthetic technologies provides more opportunities for innovation and may extend unexplored ***,we report a bottom-up gas-phase synthesis of Cl-terminated MXene(Ti_(2)CCl_(2)).The gas-phase synthesis endows Ti_(2)CCl_(2) with unique surface chemistry,high phase purity,and excellent metallic conductivity,which can be used to accelerate polysulfide conversion kinetics and dramatically prolong the cyclability of Li-S ***-depth mechanistic analysis deciphers the origin of the formation of Ti_(2)CCl_(2) and offers a paradigm for tuning MXene chemical vapor *** brief,the gas-phase synthesis transforms the synthesis of MXenes and unlocks the hardly achieved potentials of MXenes.

关键词： synthesis phase lithium

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Experiments and predictions for severe slugging of gas-liquid two-phase flows in a long-distance pipeline-riser system

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Ocean engineering 2024年 301卷

作者： Chang, Yingjie Xu, Qiang Zou, Suifeng Zhao, Xiangyuan Wu, Quanhong Wang, Yechun Thévenin, Dominique Guo, Liejin Shaanxi Key Laboratory of New Transportation Energy and Automotive Energy Saving Chang'an University Xi'an710064 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China Laboratory of Fluid Dynamics and Technical Flows Otto-von-Guericke-Universität Magdeburg Magdeburg39106 Germany

Experiments concerning the flow regimes observed in gas-liquid two-phase flows in a long-distance pipeline-riser system were carried out and analyzed in this paper. The test loop with 0.075 m inner diameter consisted of a 314 m horizontal pipeline, followed by a 25 m downward-inclined pipe, and finally a 21.5 m riser pipe. An industrial-scale global flow regime map including 5 flow regimes was derived from differential pressure measurements in the riser and was used as a reference for improvements. Electrical capacitance volume tomography installed in the horizontal section was used to reconstruct the phase interface and calculate the average gas void fraction (GVF). An appropriate model for this system was selected by comparing the experimental GVF with different, widely used models. The occurrence of severe slugging flow (SS) can be predicted accurately using an improved model involving additional corrections that consider pipeline length, accurate GVF calculation, and gas density. This study supports the development of a suitable SS prediction model enabling safe design, operation, and control of practical systems. © 2024 Elsevier Ltd

关键词： Pipelines

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Operational Flexibility Analysis of 1100 MW Supercritical Coal-Fired Power Plants during Load Cycling Transient Processes

Operational Flexibility Analysis of 1100 MW Supercritical Co...

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IEEE Asia Power and Energy engineering Conference (APEEC)

作者： Lu Chen Dengliang Wang Jie Ma Yongliang Zhao Weixiong Chen State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University China Energy Engineering Group Northwest China Electric Power Test Research Institute Co. LTD Xi’an China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an China Ulatt Power Plant of Northern United Power Co. Ltd Bayannur

Operational flexibility of the coal-fired power plants must be improved so as to deal with the unpredictability of renewable energy in the future. In this study, a 1100 MW supercritical coal-fired power plant was selected, and dynamic simulation model of the unit was established via GSE software. Moreover, control model was added. Dynamic response characteristics of key thermal parameters under different power ramp rates in the region of 30%-100% THA was obtained. The cumulative standard coal consumption rate and integral absolute error were selected as the economic evaluation index of the thermal system. The results show that the maximum power ramp rate of the unit in each region during loading up is smaller than that during loading down. In the loading down process, the standard coal consumption rate of the unit firstly decreases with the reduction of output power. When the load of the unit drops to the target load, the standard coal consumption rate rises to a stabler stage. The process of loading up is the contrary. The cumulative standard coal consumption rate of coal-fired power plant is the lowest, only 275 g•(kW•h) -1 during the loading down process of 100%-75% THA. However, the cumulative standard coal consumption rate is the highest, reaching 311 g(•kW•h) -1 during the loading up process of 30%-50% THA. Due to the output power of the unit fluctuating greatly, the integral absolute error of the unit is much higher than that of other load cycling transient processes during the loading up process of 50%-75% THA and 30%-50% THA. It can be concluded that the loading up process of the unit is more difficult to control stably. This study can provide sufficient theoretical and data guidance for improving the operational flexibility of the coal-fired power plants.

关键词： Economics Fluctuations Loading Process control Coal Software Transient analysis

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Electrodeposition of Magnesium in Deep Eutectic Solvents Based on Magnesium Chloride Hexahydrate and Choline Chloride with Urea Added 3

Electrodeposition of Magnesium in Deep Eutectic Solvents Bas...

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2023 3rd International Conference on Frontiers of Electrical Power and Energy Systems, EPES 2023

作者： Chen, Qing Wang, Qian Lu, Shenghua Ecological and Environmental Protection Company China South-to-North Water Diversion Corporation Limited Beijing100036 China Key Laboratory of Cluster Science Ministry of Education of China Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials School of Chemistry Beijing Institute of Technology Beijing100081 China Beijing Key Laboratory of Ionic Liquids Clean Process Key Laboratory of Green Process and Engineering State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Investment Company China Construction Fourth Engineering Division Corp. Ltd. Guangzhou510665 China

Magnesium (Mg) alloy has small density, large elastic modulus, good heat dissipation and corrosion resistance to organic matter and alkali. At present, magnesium alloy is more and more used in automotive industry, medical devices and aerospace industry. However, the traditional preparation method of Mg has the disadvantages of high investment, high labor intensity and great environmental pollution. Therefore, it is of great significance to develop simple, environment-friendly methods of the magnesium. In this study, urea was added to adjust the electrochemical property of the deep eutectic solvent (DES) mixed by choline chloride (ChCl) and magnesium chloride hexahydrate (MgCl2·6H2O). Cyclic Voltammetry (CV) curves reveals that the addition of urea made the reduction potential of Mg shifted from -0.9 V to -1.3 V. Among the CV curves, one was proposed as the "dividing line", which shows that the electroactive species in the two DESs, ChCl-MgCl2·6H2O and urea-MgCl2·6H2O, are different due to the changes of the component of the DESs. Fourier transform infrared (FTIR) data shows the type of hydrogen bond had been changed with the increase of urea content. Furthermore, the Raman spectra indicates that Mg2+ was coordinated with urea chains, which did not exist in ChCl-MgCl2·6H2O. Moreover, it was found that urea changed the electrochemical performance of the ChCl-Urea-MgCl2·6H2O by changing the hydrogen bond in the system and coordination form of the electroactive species, rather than adsorbing onto the electrode surface. Combined with geometry calculations at the B3LYP/6-311++G (d, p), the most probable mechanism of electrodeposition process was deduced. © Published under licence by IOP Publishing Ltd.

关键词： Cyclic voltammetry

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The Shackling Effect in Cyclic Azobenzene Liquid Crystal

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Chinese Journal of Polymer Science 2022年第6期40卷 584-592页

作者： Yang Xiao Chong He Zi-Fan Yang Er-Qiang Chen Huan-Jun Lu Xiao-Hong Li Ying-Feng Tu State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Beijing National Laboratory for Molecular Sciences Key Laboratory of Polymer Chemistry and Physics of Ministry of EducationCenter for Soft Matter Science and EngineeringCollege of ChemistryPeking UniversityBeijing 100871China Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application School of Physical Science and TechnologySuzhou University of Science and TechnologySuzhou 215009China

We demonstrate here a novel method for the design of liquid crystals(LCs)via the cyclization of mesogens by flexible *** two azobenzene-4,4′-dicarboxylate derivatives,the cyclic dimer,cyclic bis(tetraethylene glycol azobenzene-4,4′-dicarboxylate)(CBTAD),shows LC properties with smectic A phase,while its linear counterpart,bis(2-(2′-hydroxyethyloxy))ethyl azobenzene-4,4′-dicarboxylate(BHAD),has no LC *** difference is ascribed to the shackling effect from the cyclic topology,which leads to the much smaller entropy change during phase transitions and increases the isotropic temperature greatly for *** addition,the trans-to-cis isomerization of azobenzene groups under UVlight is also limited in *** the reversible isomerization of azobenzene groups,CBTAD showed interesting isothermal phase transition behaviors,where the LC phase disappeared upon photoirradiation of 365 nm UV-light,and recovered when the UV-light was *** with the smectic LC nature,a novel UV-light tuned visible light regulator was designed,by simply placing CBTAD in two glass *** scattered phase of smectic LC was utilized as the“OFF”state for light passage,while the UV-light induced isotropic phase was utilized as the“ON”*** shackling effect outlined here should be applicable for the design of cyclic LC oligomers/polymers with special properties.

关键词： Azobenzene Cyclic Liquid crystals Isothermal phase transition

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