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arXiv 2019年

作者： Fronzi, Marco Ghazaleh, Mutaz Abu Isayev, Olexandr Winkler, David A. Shapter, Joe Ford, Michael J. International Research Centre for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi710049 China School of Mathematical and Physical Science University of Technology Sydney UltimoNSW2007 Australia Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry UNC Eshelman School of Pharmacy University of North Carolina Chapel HillNC27599 United States Manufacturing Commonwealth Scientific and Industrial Research Organization Bag 10 Clayton South MDCVIC3169 Australia Monash Institute of Pharmaceutical Sciences Monash University 381 Royal Parade ParkvilleVIC3052 Australia Latrobe Institute for Molecular Science La Trobe University Kingsbury Drive BundooraVIC3086 Australia School of Pharmacy University of Nottingham NottinghamNG7 2RD United Kingdom Australian Institute for Bioengineering and Nanotechnology University of Queensland St Lucia BrisbaneQLD4072 Australia College of Science and Engineering Flinders University Bedford Park AdelaideSA5042 Australia

The screening of novel materials is an important topic in the field of materials science. Although traditional computational modelling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of novel materials, it still demands extensive and expensive state-of-the-art computational resources. Additionally, they can be often extremely time consuming. We describe a time and resource efficient machine learning approach to create a large dataset of structural properties of van der Waals layered structures. In particular, we focus on the interlayer energy and the elastic constant of layered materials composed of two different 2-dimensional (2D) structures, that are important for novel solid lubricant and super-lubricant materials. We show that machine learning models can recapitulate results of computationally expansive approaches (i.e. density functional theory) with high accuracy. Copyright © 2019, The Authors. All rights reserved.

关键词： Large dataset

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FABRICATION OF UNIFORM NIOBIUM COATING LAYER FOR THE COATED FUEL PARTICLE OF THE VERY HIGH TEMPERATURE REACTOR

FABRICATION OF UNIFORM NIOBIUM COATING LAYER FOR THE COATED ...

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第二十一届国际复合材料大会

作者： Pengpeng Lv Chuanlin Fan Qingshan Zhu State key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences

Due to the inherent safety characteristics and the capability to generate high-temperature coolant(helium) useful outlet for producing hydrogen or heat, the high temperature gas-cooled reactor(HTR) is considered to be one of the most promising advanced nuclear energy *** enhanced safety of HTR is based on the quality of the fuel *** traditional HTR fuel elements commonly utilize tristructural-isotropic(TRISO) type coated fuel particles, which contain uranium dioxide(UO) kernel, porous buffer pyrocarbon layer(buffer PyC), inner dense pyrocarbon layer(IPyC), silicon carbide(SiC) layer and outer dense pyrocarbon layer(OPyC) .The SiC layer acts as a barrier against the diffusive release of metallic fission products and provides critical mechanical strength for the ***, the mechanical performance of the SiC layer takes place rapid degradation because of its phase transformation from β-SiC to α-SiC at 1700 ℃, which restricts the performance of HTR at very high temperature .As a result, replacing the SiC-coating layer by other materials becomes an important research *** possesses high melting point, high density, high temperature strength and hardness, good thermal conductivity and irradiation *** this work, niobium coated uranium dioxide(UO/Nb) was produced by hydrogen reduction of halides via a fluidized bed chemical vapour deposition(FBCVD) *** calculation of the hydrogen reduction reaction was studied to analyse the feasibility and the reaction *** addition, the preparation apparatus, processing conditions, properties, microstructures and morphologies of the Nb coating were studied *** phases were ascertained in NbCl-H binary *** composition diagrams of the equilibrium phases were constructed by plotting the amount of the species as function of the temperatures, as shown in *** Nb phase formation temperatures decreases from 1400 ℃ to 750 ℃ with the increas

关键词： Niobium coating Coated fuel particle Thermodynamic calculations Fluidized bed Chemical vapour deposition

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Corrigendum to “Experimental study of liquid sodium flow and heat transfer characteristics along a hexagonal 7-rod bundle” [Appl. Therm. Eng. 149 (2019) 578–587.]

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Applied Thermal engineering 2019年 159卷

作者： Yandong Hou Liu Wang Mingjun Wang Kui Zhang Xisi Zhang Wenjun Hu Yingwei Wu Wenxi Tian Suizheng Qiu G.H. Su State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University 28 Xianning West Road Xi’an 710049 China Shaanxi Key Lab. of Advanced Nuclear Energy and Technology School of Nuclear Science and Technology Xi’an Jiaotong University 28 Xianning West Road Xi’an 710049 China China Institute of Atomic Energy P.O. Box 275-95 Beijing 102413 China

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Characterization of solid products of Co-gasification of coal and bio-oil 34

Characterization of solid products of Co-gasification of coa...

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34th Annual International Pittsburgh Coal Conference: Coal - Energy, Environment and Sustainable Development, PCC 2017

作者： Feng, Ping China University of Mining and Technology Ding No.11 Xueyuan Road Haidian District Beijing100083 China State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences 100190 China

Biomass pyrolysis liquid (or bio-oil) is difficult for direct utilization due to its high water content and low heating value. One possible way for bio-oil utilization is to prepare coal/bio-oil slurry. This slurry provides higher heating value and can be considered as a partial green fuel since biomass was is carbon neutral. The slurry could be used to substitute the commercial coal/water slurry for production of syngas through gasification. The present study provides characteristics of solid products from gasification, which reflects the interactions of bio-oil and coal during gasification. Char and soot were obtained from the pilot-scale entrained flow gasification of bio-oil, sunflower oil, coal/bio-oil slurry, coal/water slurry and coal/sunflower oil slurry at the same conditions. Results show that char and soot obtained from coal/bio-oil slurry gasification contain alkali and alkaline metals which come from bio-oil. The carbon content of solid residuals produce by the gasification of coal/bio-oil slurry is the lowest in comparison with other coal slurries in the present study, which implies that coal/bio-oil slurry is easier to be gasified under the same gasification conditions. © 2017 PCC. All rights reserved.

关键词： Coal

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Sodium-Ion Batteries: Carbon-Based Alloy-Type Composite Anode Materials toward Sodium-Ion Batteries (Small 22/2019)

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Small 2019年第22期15卷

作者： Guorui Yang P. Robert Ilango Silan Wang Muhammad Salman Nasir Linlin Li Dongxiao Ji Yuxiang Hu Seeram Ramakrishna Wei Yan Shengjie Peng Department of Chemistry School of Science Xi'an Jiaotong University Xi'an 710049 P. R. China Department of Environmental Science & Engineering State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Department of Mechanical Engineering National University of Singapore Singapore 117574 Singapore Jiangsu Key Laboratory of Electrochemical Energy Storage Technologies College of Materials Science and Technology Nanjing University of Aeronautics and Astronautics Nanjing 210016 China Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) Nankai University Tianjin 300071 China Nanomaterials Centre School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnology The University of Queensland QLD 4072 Australia

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Sub/supercritical carbon dioxide induced phase switching for the reaction and separation in ILs/methanol

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Green Energy & Environment 2016年第2期1卷 144-148页

作者： Jiayu Xin Dongxia Yan Ruimei Cao Xingmei Lu Huixian Dong Suojiang Zhang Beijing Key Laboratory of Ionic Liquids Clean Process State Key Laboratory of Multiphase Complex System Institute of Process Engineering Chinese Academy of Sciences

Separation of products from ionic liquid(IL) solvents is one of the main challenges that hinder their utilizations. In this study, the production of γ-valerolactone(GVL) by selective hydrogenation of α-angelica lactone(AL) and separation of the products from the IL solvent were carried out by using subcritical CO_2 as a "switch" at room temperature. After the mixture was separated into two phases by subcritical CO_2, AL and nano Pd/C catalyst were only found in the lower IL-rich phase, GVL was produced with quantitative yield and enriched in the upper methanolrich phase. Pure GVL can be obtained by depressurizing to release CO_2 and evaporation to remove methanol of the upper phase, the lower phase containing IL, catalyst and methanol can be recycled for the next reaction. The strategy may provide a new approach to produce and separate products from IL solvents at mild conditions.

关键词： Separation Ionic liquids Selective hydrogenation Mild condition Subcritical CO2

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Angstrom science:Exploring aggregates from a new viewpoint

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Green Energy & Environment 2016年第1期1卷 75-78页

作者： Suojiang Zhang Feng Huo Beijing Key Laboratory of Ionic Liquids Clean Process State Key Laboratory of Multiphase Complex SystemInstitute of Process EngineeringChinese Academy of Sciences

A small aggregate is composed of several or tens of molecules or ions, with at least one dimension in the range from a few to dozens of angstroms. Here, we named such aggregate system as Angstrom Aggregates(AA). AA with the specific size in angstrom meter might possess unique structure activity relationship. Unlike molecular level, nano system and the bulk, AA, an aggregate in angstrom scale is firstly proposed,its arrangement in order, electronic effect, surface interaction, confinement effect, is still unclear. However, recently, the structure and activity relationship of such aggregate in angstrom scale has attracted increasing interest in many areas, such as in ionic liquids, aqueous solution,catalytic system, and bio-system. As the physical and chemical propeties of AA strongly depends on its structure, the in situ characterizzation technique combined with theoretical methods should be developed to understand the exact interaction between the component of the clusters, the assembly formations, the special features, and the reaction activities. It has great scientific meaning to detect, represent and regulate the structure and function of AA precisely, facilitating in its application. A systematic and thorough research on AA in angstrom scale will promote the development of fundamental science and the progress of technology significantly.

关键词： Angstom science Aggregates Aqueous system Bio-system Ionic liquids

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Modeling the hydrodynamics of cocurrent gas-solid downers according to energy-minimization multi-scale theory

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Particuology 2016年第6期14卷 110-119页

作者： Zhixin Zhang Shanwei Hu Xinhua Liu Hui Zhao State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China State Key Laboratory of Heavy Oil Processing China University of Petroleum Qingdao 266555 China

Cocurrent gas-solid downer reactors have many applications in industry because they possess the tech- nological advantages of a lower pressure drop, shorter residence time, and less solid backmixing when compared with traditional circulating fluidized bed risers. By introducing the concept of particle clusters explicitly, a one-dimensional model with consideration of the interphase interactions between the fluid and particles at both microscale and mesoscale is formulated for concurrent downward gas-solid flow according to energy-minimization multi-scale （EMMS） theory. A unified stability condition is proposed for the differently developed sections of gas-solid flow according to the principle of the compromise in competition between dominant mechanisms. By optimizing the number density of particle clusters with respect to the stability condition, the formulated model can be numerically solved without introducing cluster-specific empirical correlations. The EMMS-based model predicts well the axial hydrodynamics of cocurrent gas-solid downers and is expected to have a wider range of applications than the existing cluster-based models.

关键词： Mathematical modeling Hydrodynamics Fluidization Downer Cluster Multiscale

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In-situ synthesis of interconnected SWCNT/OMC framework on silicon nanoparticles for high performance lithium-ion batteries

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Green Energy & Environment 2016年第1期1卷 91-99页

作者： Weiwei Li Shimou Chen Jia Yu Daliang Fang Baozeng Ren Suojiang Zhang School of Chemical Engineering and Energy Zhengzhou University Beijing Key Laboratory of Ionic Liquids Clean Process Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of Sciences

In spite of silicon has a superior theoretical capacity, the large volume expansion of Si anodes during Li^+ insertion/extraction is the bottle neck that results in fast capacity fading and poor cycling performance. In this paper, we report a silicon, single-walled carbon nanotube, and ordered mesoporous carbon nanocomposite synthesized by an evaporation-induced self-assembly process, in which silicon nanoparticles and single-walled carbon nanotubes were added into the phenolic resol with F-127 for co-condensation. The ordered mesoporous carbon matrix and single-walled carbon nanotubes network could effectively accommodate the volume change of silicon nanoparticles, and the ordered mesoporous structure could also provide efficient channels for the fast transport of Li-ions. As a consequence, this hybrid material exhibits a reversible capacity of 861 mAh g^(-1) after 150 cycles at a current density of 400 mAg^(-1). It achieves significant improvement in the electrochemical performance when compared with the raw materials and Si nanoparticle anodes.

关键词： Silicon Single-walled carbon nanotube Ordered mesoporous carbon Lithium ion battery

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Zr-BTC as Novel,Noble and Stable Host for Heteropoly Acids:Opportunities for Heterogeneous Catalysis

Zr-BTC as Novel,Noble and Stable Host for Heteropoly Acids:O...

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2017第八届全球催化科技大会

作者： Latif Ullah Guoying Zhao Suojiang Zhang State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of Sciences China

Heteropoly acids（HPA） have shown significant promise in acid catalyzed reactions,but their low surface area（<10 m2/g） and leaching in aqueous media bottles their broad scale *** tackle this issue,HPA supported on conventional porous matrices such as silica,zeolites,ZrO and MCM-41 and non-conventional porous metal-organic frameworks（MOFs） have been ***,the low catalyst loading and difficulty to circumvent leaching of the polyanions in aqueous media cripple this *** like Cu-BTC and Cr-BDC have recently been explored in vogue for HPA confinement,however;the poor aqueous stability and acid sensitive nature of Cu and Cr based MOFs choke their wider practical ***,Cr comes with serious environmental *** this perspective Zr-based MOFs have shown tremendous chemical stability,but have rarely been investigated as potential HPA *** work at hand reports heteropoly acid of H PWOtype,snuggly caged in the microspores of Zr-BTC by one pot solvothermal *** characterization protocols confirmed the resilient nature of the HPA@Zr-BTC ***,HPA have somehow thermo-stabilized the Zr-BTC up to a threshold level due to the well-known templating effect of heteropoly *** catalysis of the prepared composite was pursued by Friedel-Crafts acylation of anisole,and results have shown the excellent catalytic activity and selectivity of the HPA@ZrBTC ***,leaching tests have shown that the composite was chemically *** assignment will further the study towards finding a permanent niche for heteropoly acid.

关键词： BTC Zr-BTC as Novel,Noble and Stable Host for Heteropoly Acids:Opportunities for Heterogeneous Catalysis

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