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Soft coarse-grained particle model for particle-fluid systems

Particuology 2024年第1期84卷 178-193页

作者： Yanhao Ye Ji Xu Wei Ge State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing100190China

By modeling a group of neighboring real particles as a single coarse-grained particle(CGP),discrete particle method(DPM)is now capable of simulating industrial-scale particle-fluid ***,a systematic approach to determine the CGP properties and develop their interaction models is still lacking,which casts uncertainty on the predictivity of the *** this study,collisions between predefined particle groups are analyzed to construct kernel functions for modeling the CGPs and then the model parameters are determined by equating the statistical properties of the CGPs and the real particles in the physical process *** approach is implemented for homogeneous cooling of granular gas,then demonstrated effective in simulating experimental fluidized beds.

关键词： Coarse-grain(CG) Discrete particle method(DPM) Fluidized bed Multi-scale simulation

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Doublecarbohelicene:facile synthesis,chiroptical properties,isomerization study,and lasing application

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Science China Chemistry 2025年第1期68卷 233-240页

作者： Peipei Liu Yantong Li Meng-Xiang Wu Hao Kang Xiao-Li Zhao Lin Xu Linlin Liu Xiaodong Li Junfeng Fang Zhiwei Fang Ya Cheng Hai-Bo Yang Huakang Yu Xueliang Shi State Key Laboratory of Petroleum Molecular&Process Engineering Shanghai Key Laboratory of Green Chemistry and Chemical ProcessesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China School of Physics and Electronic Science Engineering Research Center of Nanophotonics&Advanced InstrumentMinistry of EducationEast China Normal UniversityShanghai 200241China State Key Laboratory of Precision Spectroscopy School of Physics and Electronic ScienceEast China Normal UniversityShanghai 200241China Institute of Polymer Optoelectronic Materials&Devices State Key Laboratory of Luminescent Materials&DevicesSouth China University of TechnologyGuangzhou 510640China

Double carbohelicenes have attracted considerable attention due to their aesthetic structures,distinctπ-conjugation extension,inherent chirality,and intriguing optical and electronic ***,the concise de novo synthesis of a new double[5]carbohelicene 1 together with its chiroptical properties,isomerization process and lasing application is presented.1 was synthesized by a simple protocol involving the formation of a 6,6′-bipentacene as the key *** is worth noting that1 existed as two diastereomers 1-PP/MM and 1-PM,which were successfully isolated and unambiguously confirmed by Xray *** optical resolution of the racemic 1-PP/MM was successfully achieved by chiral-phase highperformance liquid chromatography(HPLC),and 1-PP and 1-MM were characterized by circular ***,it was found that 1-PP/MM could be completely isomerized to 1-PM upon heating,and the detailed thermodynamics and kinetics of the isomerization process were systematically investigated.1-PM exhibited deep-red luminescence with emission maximum at 723 nm and fluorescence quantum yield as high as 32.95%.Consequently,we can showcase the lasing application of 1-PM by doping with epoxy resin to assemble a bottle microlaser spontaneously,which the lasing wavelength is 796.6 nm at a threshold of 0.8 m J cm^(-2).We believe that our studies,including the facile synthesis methodology,detailed isomerization studies,and lasing application,will shed some light on the design and synthesis of novel carbohelical systems with more functions.

关键词： double carbohelicene optical resolution organic laser isomerization X-ray diffraction

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Reasonable Designing of Free-standing MnO_(2)/Graphene Composite Membrane for Lithium-ion Storage

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Chemical Research in Chinese Universities 2024年第3期40卷 508-512页

作者： SHI Junye YU Chenxi ZOU Zewei ZHENG Shumin ZHANG Xing WANG Bao Institute of Refrigeration and Cryogenics Shanghai Jiao Tong University Shanghai 200433P.R.China State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190P.R.China Key Laboratory of Biopharmaceutical Preparation and Delivery Institute of Process EngineeringChinese Academy of SciencesBeijing 100190P.R.China CAS Key Laboratory of Molecular Nanostucture and Nanotechnology Institute of ChemistryChinese Academy of SciencesBeijing 100190P.R.China

Free-standing membranes show extraordinary promise in energy storage applications,however are usually limited by low capacity and poor rate ***,we assembled a series of free-standing MnO_(2)/GO composite membranes with ZIF67 particles embedded between two-dimensional(2D)*** particle size of ZIF67 can be adjusted to achieve tunable interlayer *** lithium storage performance of the as-obtained membranes with different interlayer spaces was systematically *** MnO_(2)/GO composite membrane embedded with ZIF67 particles with an average diameter of 30 nm(denoted as MnO_(2)/nZIF67/GO)delivers a good long cycling performance,and it retains a capacity of 340.7 mA·h·g^(−1) after 400 cycles at 0.05 A/*** MnO_(2)/GO composite membrane embedded with ZIF67 particles with an average diameter of 500 nm(denoted as MnO_(2)/mZIF67/GO)exhibits good rate *** of the size of the ZIF67 particles,the performance of the membrane containing ZIF67 is significantly better than that of the membrane without ZIF67,indicating that the ZIF67 particles can enhance the lithium storage performance of the assembled *** work provides a method to fabricate a free-standing membrane for lithium storage with tunable electrochemical performance.

关键词： Lithium-ion battery Membrane Free-standing ZIF67

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Recent advances in platelet engineering for anti-cancer therapies

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Particuology 2022年第5期20卷 2-13页

作者： Yanlin Lv Wei Wei Guanghui Ma 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

Platelets contribute a major role in hemostasis by clumping and coagulation at the site of blood vessel *** light of recent findings of a close relationship between platelets and immunological response,as well as interactions between platelets and cancer cells,novel engineering strategies have emerged for the integration of platelets or platelet membrane(PM)with anti-cancer *** this review,we discuss several recent innovations that use platelets or their membranes to circumvent host immune responses and target tumor cells with high specificity to deliver a range of pharmacological,photothermal,or immunologic agents for eradication of recalcitrant tumor *** specifically,we compare the relative advantages of using whole platelets versus single or hybrid PM to coat nanoparticle *** cargoes range from well-established anti-tumor apoptosis-inducing agents,to relatively new photothermal agents that can induce a feedback cascade in which they induce vascular damage to the tumor which recruits more platelet-or membrane-encapsulated agents to induce further *** also discuss the use of engineered platelets to produce programmed cell death-inducing platelet derived *** review provides an overview and future directions for this promising platelet-based biomimetic approach to anti-cancer therapy.

关键词： engineering platelets Platelet-mimicking Drug delivery Anti-cancer therapy

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Editorial:special topic on biomaterials and bioinspired materials

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Science China Materials 2024年第8期67卷 2373-2375页

作者： Mingjie Liu Xu Hou Dan Wang Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education School of ChemistryBeihang UniversityBeijing 100191China International Research Institute for Multidisciplinary Science Beihang UniversityBeijing 100191China State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Research Institute for Biomimetics and Soft Matter Fujian Provincial Key Laboratory for Soft Functional Materials ResearchCollege of Physical Science and TechnologyXiamen UniversityXiamen 361005China State Key Laboratory of Biochemical Engineering Key Laboratory of Biopharmaceutical Preparation and DeliveryInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Biomaterials have been persistently focused owing to their intricate design and efficient *** order to satisfy the demands of life and medical sciences,large amounts of biomaterials capable of interacting with living systems have been created,thereby achieving the diagnosis,treatment or replacement of cells,tissues,and *** continuous evolution for billions of years,living organisms have eventually developed sophisticated multi-scale structures with diverse biological functions to adapt to the external environment.

关键词： organs diagnosis biomaterials

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Simulation of the L-valve in the circulating fluidized bed with a coarse-grained discrete particle method

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Particuology 2024年第7期90卷 266-280页

作者： Ruixiang Tang Zheng Zou Ji Xu Junwu Wang Qingshan Zhu Hongzhong Li State Key Laboratory of Mesoscience and Engineering Institute of Process EngineeringChinese Academy of SciencesP.O.Box 353Beijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing100190China

Stable and controllable solid flow is essential in circulating fluidized bed (CFB) systems. The L-valve is a typical non-mechanical valve that can provide flexible solid feeding. The investigation of the solid circulation rate and the hydrodynamic characteristics of the L-valve is crucial to its design and operation. The gas-solid flow in the L-valve of a full-loop CFB is studied with the coarse-grained discrete particle method (EMMS-DPM). Good agreements on the solid circulation rate and the pressure drop through the L-valve are achieved between the simulated and experimental data. The solid circulation rate increases linearly with the aeration velocity until the stable particle circulation of the CFB is destroyed. The flow patterns in the horizontal section of L-valve are gas-solid slug flow above the stationary solid layer and the moving solid layer, respectively. The effects of L-valve geometric parameters on the solid flow characteristics are also investigated. The results indicate that reducing the diameter and length of the horizontal section of L-valve can improve the solid transport efficiency, especially at low aeration velocity. Besides, the solid conveying capacity and flow stability are improved when the sharp bend of L-valve is modified to be a gradual bend.

关键词： L-valve Circulating fluidized bed Full loop Discrete particle method Gas-solid flow

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Ni nanoparticles encapsulated within H-type ZSM-5 crystals for upgrading palmitic acid to diesel-like fuels

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Chinese Chemical Letters 2022年第2期33卷 803-806页

作者： Yanchun Shi Chen Gao Enhui Xing Jimei Zhang Feng Duan He Zhao Yongbing Xie CAS Key Laboratory of Green Process and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China State Key Laboratory of Catalytic Materials and Reaction Engineering Research Institute of Petroleum ProcessingSinopecBeijing 100083China

Meso-Ni@HZSM-5 bi-functional catalysts were successfully post-encapsulated with about 3-7 nm Ni nanoparticles within HZSM-5 crystals,which exhibited significantly efficient conversion activity(67.4 g[palmitic acid]g[Ni]^(−1)h^(−1))of palmitic acid and 100%selectivity of hydrocarbons with the outstanding stability during recycling application,compared to the impregnated Ni/HZSM-5 catalyst(14.0 g[palmitic acid]g[Ni]^(−1)h^(−1)).

关键词： Post-encapsulation Ni@HZSM-5 Ni nanoparticles Palmitic acid Hydrodeoxygenation Hydrocarbons

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Constructing BaTiO_(3)/TiO_(2)@polypyrrole composites with hollow multishelled structure for enhanced electromagnetic wave absorbing properties

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International Journal of Minerals,Metallurgy and Materials 2023年第3期30卷 581-590页

作者： Dan Mao Zhen Zhang Mei Yang Zumin Wang Ranbo Yu Dan Wang State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Department of Energy Storage Science and Engineering School of Metallurgical and Ecological EngineeringUniversity of Science and Technology BeijingBeijing 100083China University of Chinese Academy of Sciences Beijing 100049China

BaTiO_(3)/TiO_(2)@polypyrrole(PPy)composites with hollow multishelled structure(HoMS)were constructed to enhance the electromagnetic wave absorbing properties of BaTiO_(3)-based absorbing ***_(3)/TiO_(2)HoMSs were prepared by hydrothermal crystallization using TiO_(2)Ho MSs as ***,FeCl3 was introduced to initiate the oxidative polymerization of pyrrole monomer,forming BaTiO_(3)/TiO_(2)@PPy HoMSs *** electromagnetic wave absorbing properties of BaTiO_(3)/TiO_(2)HoMSs and BaTiO_(3)/TiO_(2)@PPy Ho MSs with different shell number were investigated using a vector network *** results indicate that BaTiO_(3)/TiO_(2)@PPy HoMSs exhibit improved microwave absorption compared with BaTiO_(3)/TiO_(2)*** particular,tripled-shelled BaTiO_(3)/TiO_(2)@PPy HoMS has the most excellent absorbing *** best reflection loss can reach up to-21.80 dB at 13.34 GHz with a corresponding absorber thickness of only 1.3 mm,and the qualified absorption bandwidth of tripled-shelled BaTiO_(3)/TiO_(2)@PPy HoMS is up to 4.2 *** work paves a new way for the development of high-performance composite microwave absorbing materials.

关键词： BaTiO_(3)/TiO_(2)@polypyrrole composites hollow multishelled structure electromagnetic wave absorbing

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Elongated Fe–N–C containing trace atomic Co dopants for high power density PEMFCs

Industrial Chemistry & Materials

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Industrial Chemistry & Materials 2024年第4期2卷 634-643页

作者： Jiayao Cui Junyong Min Hao Wang Jianglan Shui Lishan Peng Zhenye Kang Jieyuan Liu Qingjun Chen Shuo Bai Yanrong Liu CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Mesoscience and EngineeringBeijing Key Laboratory of Ionic Liquids Clean ProcessInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Longzihu New Energy Laboratory Zhengzhou Institute of Emerging Industrial TechnologyHenan UniversityZhengzhou 450000China School of Materials Science and Engineering Beihang UniversityBeijingChina Ganjiang Innovation Academy Chinese Academy of Sciences Ganzhou 341000China State Key Laboratory of Marine Resource Utilization in South China Sea Hainan Provincial Key Lab of Fine ChemistrySchool of Chemical Engineering and TechnologyHainan UniversityHaikou 570228China

Developing single-atom Fe–N_(4)/C catalysts is crucial for the large-scale implementation of proton exchange membrane fuel cells(PEMFCs).While Fe–N_(4)/C catalysts are inherently active in accelerating the slow ORR process,their performance is still inferior to that of Pt/***,a trace Co-doped Fe single-atom catalyst(Fe(tCo)–N–C)containing more active Fe_(2)N_(8) sites has been ***,compared with typical FeN4 sites in an Fe–N–C electrocatalyst,the Fe_(2)N_(8) sites generate a larger Fe–N bond length due to *** elongated Fe–N bond in Fe_(2)N_(8) lowers the d-band center and charge density of iron sites,enhancing the ORR process by facilitating the formation of*OOH and generation and desorption of****(tCo)–N–C manifested excellent acidic and alkaline ORR activity,with a half-wave potential(E_(1/2))of 0.80 V in HClO_(4) solution and 0.89 V in KOH *** importantly,high peak power densities(Pmax)were realized by applying Fe(tCo)–N–C in PEMFCs,with the Pmax reaching 890 mW cm^(-2) in H_(2)–O_(2) and 380 mW cm^(-2) in H_(2)–***,trace Co dopants in the catalyst improved carbon graphitization and provided high ORR catalytic *** research introduces an innovative approach to engineering highly active Fe_(2)N_(8) sites,providing valuable insights for the sustainable progress of PEMFC technology.

关键词： Proton exchange membrane fuel cells Oxygen reduction reaction Platinum-group-metal-free catalysts Single-atom catalysts Bimetallic active sites

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Regulating Oxygen Vacancy Defects in Heterogeneous NiO-CeO_(2)−δ Hollow Multi-shelled Structure for Boosting Oxygen Evolution Reaction

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Chemical Research in Chinese Universities 2024年第3期40卷 475-483页

作者： WANG Huan GONG Guannan SUN Guohua QI Jian YU Ranbo WANG Dan Hebei Key Laboratory of Flexible Functionals Materials School of Materials Science and EngineeringHebei University of Science and TechnologyShijiazhuang 050000P.R.China Department of Physical Chemistry School of Metallurgical and Ecological EngineeringUniversity of Science&Technology BejingBeijing 100083P.R.China State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190P.R.China

CeO_(2) with excellent oxygen storage-exchange capacity and NiO with excellent surface activity were used to construct a heterogeneous NiO-CeO_(2)−δhollow multi-shelled structure(HoMS)by spray *** turned out that as the proportion of CeO_(2) increases,the overpotential and Tafel slope of NiO-CeO_(2)−δHoMSs first decreased and then *** is mainly because the construction of the NiO-CeO_(2)−δHoMSs not only increases the specific surface area,but also introduces oxygen vacancy defects,thus improving the interface charge transfer capability of the materials and further improving the oxygen evolution reaction(OER)***,the increase of the calcination temperature will induce the decay of the OER performance of NiO-CeO_(2)−δHoMSs,which is mainly due to the decrease of the specific surface area,the reduction of oxygen vacancy defects,and the weakening of interface charge transfer ***,a series of heterogeneous composite HoMSs,such as Ni/Co,Mo/Ni,Al/Ni and Fe/Ni oxides was successfully constructed by spray drying,which enriched the diversity of HoMSs.

关键词： Heterogeneous composite structure Hollow multishelled structure Oxygen vacancy defect Oxygen evolution reaction

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