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Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites

Chinese Journal of Chemical engineering 2022年第10期50卷 254-263页

作者： Haolei Zhang Mingcan Zhao Yanping Li Chengxiang Li Wei Ge 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 Dalian National Laboratory for Clean Energy Chinese Academy of SciencesDalianLiaoning 116023China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100049China

The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration,which is very importa nt to catalyst performance and hence its optimal *** dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling,using a simple model reaction of A→B in 2D *** topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D *** 3D pore models containing an isolated active site and two adjacent active sites were constructed,*** the isolated site,the concentration fluctuation intensifies for larger pores,but the product yield decreases,and for a given pore size,the product yield reaches a peak at a certain reactant *** two neighboring sites,their distance(d)is found to have little effect on the reaction,but significant to the *** the same reaction competing at both sites,larger d leads to more efficient diffusion and better overall ***,for sequential reactions at the two sites,higher overall performance presents at a smaller *** results should be helpful to the catalyst design and reaction control in the relevant processes.

关键词： Molecular dynamicssimulation Concentration fluctuation Reaction-diffusion coupling Catalyst

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In-situ growth of heterophase Ni nanocrystals on graphene for enhanced catalytic reduction of 4-nitrophenol

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Nano Research 2022年第2期15卷 1230-1237页

作者： Jiahao Zhuang Feng He Xianglin Liu Pengchao Si Fangna Gu Jing Xu Yu Wang Guangwen Xu Ziyi Zhong Fabing Su School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Key Laboratory on Resources Chemicals and Materials of Ministry of Education Shenyang University of Chemical TechnologyShenyang 110142China State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China Department of Chemical Engineering Guangdong Technion-Israel Institute of Technology(GTIIT)Shantou 515063China Technion-Israel Institute of Technology(IIT) Haifa 32000Israel

Generating heterophase structures in nanomaterials,e.g.,heterophase metal nanocrystals,is an effective way to tune their physicochemical properties because of their high-energy nature and unique electronic environment of the generated ***,the direct synthesis of heterophase metal nanocrystals remains a great challenge due to their unstable ***,we report the in situar direct synthesis of heterophase Ni nanocrystals on *** heterostructure of face-centered cubic(fee)and hexagonal close-packed(hep)phase was generated via the epitaxial growth of hep Ni and the partial transformation of fee Ni and stabilized by the anchoring effect of graphene toward fee Ni nanocrystal and the preferential adsorption of surfactant polyethylenimine(PEI)toward epitaxial hep *** with the fee Ni nanocrystals grown on graphene,the heterophase(fcc/hcp)Ni nanocrystals in situ grown on graphene showed a greatly improved catalytic activity and reusability in 4-nitrophenol(4-NP)reduction to 4-aminophenol(4-AP).The measured apparent rate constant and the activity parameter were 2.958 min^(-1) and 102 min^(-1)·mg^(-1),respectively,higher than that of the best reported non-noble metal catalysts and most noble metal *** control experiments and density functional theory calculations reveal that the interface of the fee and hep phases enhances the adsorption of substrate 4-NP and thus facilitates the reaction *** work proves the novel idea for the rational design of heterophase metal nanocrystals by employing the synergistic effect of surfactant and support,and also the potential of creating the heterostructure for enhancing their catalytic reactivity.

关键词： heterophase structure Ni nanocrystals graphene 4-nitrophenol(4-NP)reduction catalysts

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Smart antioxidant function enhancing(SAFE)nucleic acid therapy for ROS-related chronic diseases and comorbidities

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Bioactive Materials 2024年第1期31卷 509-524页

作者： Zhiguo Lu Ruichen Zhao Yi Li Jianze Wang Jing Guo Chaobo Bai Jing Chen Jun Yang Yiwan Geng Tianlu Zhang Yanyue Wu Xiyue Jiao Yining Wang Junliang Yuan Xin Zhang State Key Laboratory of Biochemical Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing100190PR China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049PR China Department of Neurology Peking University Sixth HospitalPeking University Institute of Mental HealthBeijing100191PR China Department of Radiology State Key Laboratory of Complex Severe and Rare DiseasesPeking Union Medical College HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing100730PR China Key Laboratory of Biopharmaceutical Preparation and Delivery Institute of Process EngineeringChinese Academy of SciencesBeijing100190PR China

Reactive oxygen species(ROS)-mediated oxidative stress exacerbates chronic diseases such as organ damage and neurodegenerative *** Keap1-Nrf2-ARE pathway is a widely distributed endogenous antioxidant ***,ROS under redox homeostasis regulates a wide range of life ***,smart scavenging of excess ROS under pathological conditions is essential to treat chronic diseases *** study reports a smart antioxidant function enhancement(SAFE)***-demand release of nucleic acid drugs in a pathological ROS environment smartly activates the endogenous antioxidant system,thereby smartly alleviating oxidative stress in an exogenous antioxidant-independent *** structural modulation and ligand modification,we develop SAFE nanoparticles based on nanohybrid complexes(SAFE-complex)adapted to brain delivery of nucleic acid ***-complex with homogeneous monodisperse structure efficiently treat ROS-related neurodegenerative diseases while protecting the major organ from oxidative stress ***,SAFE-complex can stabilize storage in the form of freeze-dried *** data indicate that SAFE nanoparticles hold promise for treating ROS-related chronic diseases and comorbidities through rational transformation.

关键词： Smart antioxidant function enhancing(SAFE)strategy Reactive oxygen species Nucleic acid drugs Keap1-Nrf2-ARE pathway ROS-Associated chronic diseases and comorbidities

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High recycling Fe_(3)O_(4)-CdTe nanocomposites for the detection of organophosphorothioate pesticide chlorpyrifos

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Green Energy & Environment 2022年第2期7卷 229-235页

作者： Yanxue Guo Hui Liu Dong Chen Jianglan Qu Jun Yang Department of Applied Chemistry Key Laboratory of Urban Agriculture(North China)Ministry of Agriculture and Rural AffairsBeijing University of AgricultureBeijing102206China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China University of Chinese Academy of Sciences No.19A Yuquan RoadBeijing100049China Zhongke Langfang Institute of Process Engineering Fenghua Road No 1Langfang Economic&Technical Development ZoneHebei Province065001China

To alleviate the secondary contamination of our environment when using quantum dots(QDs) to detect the organophosphorothioate pesticides(OPPs),we herein report a strategy to assemble magnetic Fe_(3)O_(4) nanoparticles and luminescent Cd Te quantum dots(QDs) into a composite nanosystem,which possesses both the magnetic property of Fe_(3)O_(4) nanoparticles and the luminescent character of Cd Te QDs,for the detection of chlorpyrifos,one of the typical *** strategy involves the isolated synthesis of magnetic Fe_(3)O_(4) nanoparticles with positive charges and luminescent Cd Te QDs with negative charges,and their subsequent assembly by electrostatic *** as-prepared Fe_(3)O_(4)-Cd Te nanocomposites have a detection limit as low as 10 ppb for chlorpyrifos,and are also selective for the OPPs with a phosphorothioate moiety(P=S bond).In specific,the Fe_(3)O_(4)-Cd Te nanocomposites can be conveniently harvested by a normal magnet,and the recycling rate for both Cd and Fe determined by inductively coupled plasma atomic emission spectroscopy(ICP-AES) is higher than 96%,showing great potential in alleviating the Cd pollution on the environment.

关键词： interaction quantum charges

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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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Preparation of Core/Shell Electrically Conductive Fibers by Efficient Coating Carbon Nanotubes on Polyester

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Advanced Fiber Materials 2021年第3期3卷 180-191页

作者： Liangyu Ma Yi Nie Yanrong Liu Feng Huo Lu Bai Qian Li Suojiang Zhang College of Chemistry and Chemical Engineering Henan UniversityHenan 475000China Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China Zhengzhou Institute of Emerging Industrial Technology Henan 450040China

Conducting fibers with improved properties and functionalities are needed for diverse *** we report the fabrica-tion of core/shell conductive Dacron fibers by dip-coating method through originating from multi-walled carbon nanotubes(MWCNTs)coated on polyester *** annealing process was conducted to enhance interaction between the conductive shell and polyester core as well as within the MWCNTs *** properties of two kinds of MWCNTs dispersions and the electrical properties of conductive fibers were studied,*** results show that both MWCNTs-polyurethane resin(MWCNTs-WPU)dispersion and MWCNTs-acrylic resin(MWCNTs-PAA)dispersion present a typical characteristic of pseudo-plastic fluid and an excellent wetting ability to polyester *** ultimate tensile stress and elongation at break for the MWCNTs-PAA coated fiber are 261 MPa and 25.43%.The ultimate tensile stress and the elongation at break are both increasing with the increasing of MWCNTs contents,due to the strong interface bonding ability between the conduc-tive shell and polyester core and strengthen the MWCNTs *** electrical resistance of the obtained fibers can be controlled in the range from 732 to 30Ω/cm by changing MWCNTs content,dipping times and annealing *** was found that it is able to light a *** results suggest that the conductive fibers embody a good synergy effect of carbon nanotubes and ***,the fabricated conductive fibers have a widely prospect for being applied in the field of flexible electronics.

关键词： MWCNTs dispersion Conductive polyester fiber Electrical resistance Interface

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Point Cloud Classification Using Content-Based Transformer via Clustering in Feature Space

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IEEE/CAA Journal of Automatica Sinica 2024年第1期11卷 231-239页

作者： Yahui Liu Bin Tian Yisheng Lv Lingxi Li Fei-Yue Wang the State Key Laboratory for Management and Control of Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190 the School of Artificial Intelligence University of Chinese Academy of SciencesBeijing 100190 IEEE the Transportation and Autonomous Systems Institute(TASI)and the Department of Electrical and Computer Engineering Purdue School of Engineering and TechnologyIndiana University-Purdue University Indianapolis(IUPUI)Indianapolis 46202 USA

Recently, there have been some attempts of Transformer in 3D point cloud classification. In order to reduce computations, most existing methods focus on local spatial attention,but ignore their content and fail to establish relationships between distant but relevant points. To overcome the limitation of local spatial attention, we propose a point content-based Transformer architecture, called PointConT for short. It exploits the locality of points in the feature space(content-based), which clusters the sampled points with similar features into the same class and computes the self-attention within each class, thus enabling an effective trade-off between capturing long-range dependencies and computational complexity. We further introduce an inception feature aggregator for point cloud classification, which uses parallel structures to aggregate high-frequency and low-frequency information in each branch separately. Extensive experiments show that our PointConT model achieves a remarkable performance on point cloud shape classification. Especially, our method exhibits 90.3% Top-1 accuracy on the hardest setting of ScanObjectN N. Source code of this paper is available at https://***/yahuiliu99/PointC onT.

关键词： Content-based Transformer deep learning feature aggregator local attention point cloud classification

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Transformer-Based Macroscopic Regulation for High-Speed Railway Timetable Rescheduling

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IEEE/CAA Journal of Automatica Sinica 2023年第9期10卷 1822-1833页

作者： Wei Xu Chen Zhao Jie Cheng Yin Wang Yiqing Tang Tao Zhang Zhiming Yuan Yisheng Lv Fei-Yue Wang Faculty of Innovation Engineering Macao University of Science and TechnologyMacao 999078China Signal&Communication Research Institute China Academy Railway SciencesBeijing 100081China School of Artificial Intelligence University of Chinese Academy of SciencesBeijing 100049 State Key Laboratory for Management and Control of Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China IEEE State Key Laboratory for Management and Control of Complex Systems Chinese Academy of SciencesBeijing 100190 Macao Institute of Systems Engineering Macao University of Science and TechnologyMacao 999078China

Unexpected delays in train operations can cause a cascade of negative consequences in a high-speed railway *** such cases,train timetables need to be ***,timely and efficient train timetable rescheduling is still a challenging problem due to its modeling difficulties and low optimization *** paper presents a Transformer-based macroscopic regulation approach which consists of two stages including Transformer-based modeling and policy-based ***,the relationship between various train schedules and operations is described by creating a macroscopic model with the Transformer,providing the better understanding of overall operation in the high-speed railway ***,a policy-based approach is used to solve a continuous decision problem after macro-modeling for fast *** experiments on various delay scenarios are *** results demonstrate the effectiveness of the proposed method in comparison to other popular methods.

关键词： High-speed railway reinforcement learning train timetable rescheduling Transformer

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Urban Traffic Control Meets Decision Recommendation System:A Survey and Perspective

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IEEE/CAA Journal of Automatica Sinica 2024年第10期11卷 2043-2058页

作者： Qingyuan Ji Xiaoyue Wen Junchen Jin Yongdong Zhu Yisheng Lv Zhejiang Lab Hangzhou 311121China College of Engineering and Architecture Zhejiang UniversityHangzhou 310013China College of Electrical Engineering Zhejiang UniversityHangzhou 310013China the State Key Laboratory for Management and Control of Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China IEEE

Urban traffic control is a multifaceted and demanding task that necessitates extensive decision-making to ensure the safety and efficiency of urban transportation *** approaches require traffic signal professionals to manually intervene on traffic control devices at the intersection level,utilizing their knowledge and ***,this process is cumbersome,labor-intensive,and cannot be applied on a large network *** studies have begun to explore the applicability of recommendation system for urban traffic control,which offer increased control efficiency and *** a decision recommendation system is complex,with various interdependent components,but a systematic literature review has not yet been *** this work,we present an up-to-date survey that elucidates all the detailed components of a recommendation system for urban traffic control,demonstrates the utility and efficacy of such a system in the real world using data and knowledgedriven approaches,and discusses the current challenges and potential future directions of this field.

关键词： Recommendation system traffic control traffic perception traffic prediction

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Recent Progress on Al_(2)O_(3)-C Refractories with Low/ultra-low Carbon Content:A Review

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China's Refractories 2022年第1期31卷 35-44页

作者： ZHAO Chenrui YAN Mingwei LI Hongyu NIU Zhiwang LIANG Baoqing SHANG Junli Henan Rongjin High Temperature Materials Co. Ltd.Weihui 453100China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

This work intends to provide a comprehensive review on the development of Al_(2)O_(3)-C refractories with low/ultra-low carbon *** covers three parts:carbon materials,microstructure optimization of the refractory matrix by ceramic phases,and application of metal Al as raw *** black,expanded graphite,and ultrafine microcrystalline graphite,as price-competitive carbon materials,can be chosen to prepare the low-carbon Al_(2)O_(3)-C refractories after some special ***/Co/Fe-catalyzed phenolic resin contributes to improving the properties of the low-carbon Al_(2)O_(3)-C *** performance deterioration of the low-carbon Al_(2)O_(3)-C refractories can also be improved by in-situ formed or pre-synthesized ceramic *** Al,characterized by plasticity forming,acceleration of sintering,oxidation resistance,and high reactivity,can be used as raw materials to completely replace graphite,and the prepared resin bonded Al-Al_(2)O_(3)based refractories are one novel development direction of the ultra-low carbon Al_(2)O_(3)-C refractories.

关键词： low carbon carbon source alumina-carbon refractories ceramic phases aluminum

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