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金属二聚体和氮共掺杂石墨烯(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)的NO_(2)吸附特性理论研究

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原子与分子物理学报 2025年第5期42卷 35-42页

作者：张展博余娇魏亚茹张轩靳鑫张子音杨保成张雷雷黄河科技学院纳米功能材料研究所郑州450063

NO_(2)是空气污染物的主要成分之一,设计和开发高效的气敏传感器对NO_(2)进行检测具有重要意义.本工作利用基于密度泛函理论(DFT)的第一性原理计算方法对不同过渡金属原子形成的金属二聚体和氮共掺杂石墨烯(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)... 详细信息

NO_(2)是空气污染物的主要成分之一,设计和开发高效的气敏传感器对NO_(2)进行检测具有重要意义.本工作利用基于密度泛函理论(DFT)的第一性原理计算方法对不同过渡金属原子形成的金属二聚体和氮共掺杂石墨烯(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)的NO_(2)吸附特性进行了研究.结果表明,NO_(2)分子与M_(2)N_(6)-Gra之间均存在明显的化学吸附作用.其中,Ni_(2)N_(6)-Gra和Cu_(2)N_(6)-Gra体系具备较为适中的恢复时间(分别约为5秒和14分钟),这意味着这两个体系是开发新型NO_(2)气敏材料的潜在候选者.其它体系(M_(2)N_(6)-Gra,M=Cr-Co)强的吸附作用导致恢复时间过长,从而使得它们不适合作为NO_(2)气敏材料.这一研究不仅有望为设计和开发性能优异的新型NO_(2)气敏材料提供有益理论指导,还将有益于人们深入认识M_(2)N_(6)-Gra材料的NO_(2)电催化合成NO或NH 3性能.

关键词： M_(2)N_(6)-Gra NO_(2)吸附密度泛函理论

Conflict Analysis and Detection Based on Model Checking for Spatial Access Control Policy

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Tsinghua Science and Technology 2017年第5期22卷 478-488页

作者： Aijuan zhang Cheng Ji Yu bao Xin Li the School of Computer Science and Technology China University of Mining and TechnologyXuzhou 221116China the Schoo1 of Environment Science and Spatial Inform atics China University of M ining and TechnologyXuzhou 221116China

In this paper, we propose a Multi-granularity Spatial Access Control （MSAC） model, in which multi- granularity spatial objects introduce more types of policy rule conflicts than single-granularity objects do. To analyze and detect these conflicts, we first analyze the conflict types with respect to the relationship among the policy rules, and then formalize the conflicts by template matrices. We designed a model-checking algorithm to detect potential conflicts by establishing formalized matrices of the policy set. lastly, we conducted experiments to verify the performance of the algorithm using various spatial data sets and rule sets. The results show that the algorithm can detect all the formalized conflicts. Moreover, the algorithm＇s efficiency is more influenced by the spatial object granularity than the size of the rule set.

关键词： spatial object multi-granularity conflict detection model-checking

Nitrogen distribution in the products from the hydrothermal liquefaction of Chlorella sp. and Spirulina sp.

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Frontiers of Chemical Science and Engineering 2022年第6期16卷 985-995页

作者： Tianyi bao Yuanyuan Shao Haiping zhang Jesse Zhu School of Chemical Engineering of Technology Tianjin UniversityTianjin 300072China Tianjin Key laboratory of Membrane Science and Desalination Technology Tianjin 300072China Department of Chemical&Biochemical Engineering The University of Western OntarioOntario N6A 3K7Canada

The high contents of nitrogen-containing organic compounds in biocrude obtained from hydrothermal liquefaction of microalgae are one of the most concerned issues on the applications and *** the project,Chlorella *** Spirulina *** selected as raw materials to investigate the influence of different reaction conditions(i.e.,reaction temperature,residence time,solid loading rate)on the distribution of nitrogen in the oil phase and aqueous *** main forms of nitrogen-containing organic compounds including nitrogen-heterocyclic compounds,amide,and amine were detected in *** contents of nitrogen-heterocyclic compounds decreased with temperature while amide kept *** effect of residence time on the components of nitrogen-containing organic compounds was similar with that of ***,the influence of solid loading rate was ***,it was also found that the differences of amino acids in the protein components in the two microalgae might affect the nitrogen distribution in *** example,nitrogen in basic amino acids of Spirulina *** to go into the aqueous phase comparing with the nitrogen in neutral amino acids of Chlorella *** summary,a brief reaction map was proposed to describe the nitrogen pathway during microalgae hydrothermal liquefaction.

关键词： microalgae hydrothermal liquefaction biocrude nitrogen distribution

A review of recent researches on Bunsen reaction for hydrogen production via S–I water and H2S splitting cycles

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Journal of Energy Chemistry 2019年第6期28卷 46-58页

作者： Ke zhang Weiren bao Liping Chang Hui Wangg Key laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of TechnologyTaiyuan 030024ShanxiChina Department of Chemical and Biological Engineering University of SaskatchewanSaskatoonSKCanada S7N 5A9

The Bunsen reaction is the center reaction for both the sulfur–iodine water splitting cycle for hydrogen production and the novel hydrogen sulfide splitting cycle for hydrogen and sulfuric acid production from the sulfur-containing *** paper reviews the research progress of the Bunsen reaction in recent 10–15 *** were initially focused on the optimization of the operating conditions of the conventional Bunsen reaction requiring excessive water and iodine to improve the products separation efficiency and to avoid the side reactions and iodine vapor *** methods including electrochemical methods,precipitation methods,and non-aqueous solvent methods had their respective advantages,but still faced *** development of the technology of H2S splitting cycle,dissolving iodine in toluene solvent could render the Bunsen reaction to occur with the flowable I2 stream at ambient temperature such that the side reactions and iodine vaporization can be avoided and the corrosion hazard *** also prevented the Bunsen reaction from using excessive iodine and *** products from the Bunsen reaction including HI,H2SO4,H2O,and toluene could be directly electrolyzed.

关键词： Bunsen reaction Sulfur-iodine cycle H_(2)S splitting cycle Hydrogen production Iodine-toluene

An Online Q-Learning Method for Linear-Quadratic Nonzero-Sum Stochastic Differential Games with Completely Unknown Dynamics

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Journal of Systems Science & Complexity 2024年第5期37卷 1907-1922页

作者： zhang bao-Qiang WANG Bing-Chang CAO Ying School of Control Science and Engineering Shandong UniversityJinan 250000China

In this paper,the authors design a reinforcement learning algorithm to solve the adaptive linear-quadratic stochastic n-players non-zero sum differential game with completely unknown *** each player,a critic network is used to estimate the Q-function,and an actor network is used to estimate the control input.A model-free online Q-learning algorithm is obtained for solving this kind of *** is proved that under some mild conditions the system state and weight estimation errors can be uniformly ultimately bounded.A simulation with five players is given to verify the effectiveness of the algorithm.

关键词： Actor-critic algorithm model-free adaptive control nonzero-sum stochastic game reinforcement learning

Thermodynamic and thermoelectric properties of titanium oxycarbide with metal vacancy

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International Journal of Minerals,Metallurgy and Materials 2022年第4期29卷 787-795页

作者： bao zhang Jiusan Xiao Shuqiang Jiao Hongmin Zhu State Key laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Innovation Group of Marine Engineering Materials and Corrosion Control Southern Marine Science and Engineering Guangdong LaboratoryZhuhai 519080China Tohoku University Sendai 980-8579Japan

Normal titanium oxycarbide exhibits an excellent electrical conductivity and a high carrier concentration of approximately 10^(21) cm^(-3);however,the low Seebeck coefficient limits the thermoelectric *** this study,first-principle calculations demonstrate that the metal vacancy of titanium oxycarbide weakens the density of state passing through the valence band at the Fermi level,impairing the carrier concentration and enhancing carrier *** analysis justifies the formation of titanium oxycarbide with metal vacancy through solid-state *** electron microscopic images demonstrate the segregation of metal vacancy based on the observation of the defect-rich and single-crystal face-centered cubic *** vacancy triggers the formation of vacancy-rich and single-crystal face-centered cubic *** aggregation of metal vacancy leads to the formation of the vacancy-rich region and other regions with a semi-coherent interface,suppressing the carrier concentration from 1.71×10^(21) to 4.5×10^(20) cm^(-3) and resulting in the Seebeck coefficient from -11μV/K of TiC_(0.5)O_(0.5) to -64μV/K at 1073 ***,vacancies accelerate electron migration from 1.65 to 4.22 cm^(-2)·V^(-1)·s^(-1),maintaining high *** figure of merit(ZT)increases more than five orders of magnitude via the introduction of metal vacancy,with the maximum figure of 2.11×10^(-2) at 1073 *** results indicate the potential thermoelectric application of metal-oxycarbide materials through vacancy engineering.

关键词： titanium oxycarbide metal vacancy thermoelectric first-principle calculation thermodynamics

Discrete element method study of parameter optimization and particle mixing behaviour in a soil mixer

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Particuology 2023年第10期81卷 1-14页

作者： Ming bao Jiming Lin Feng zhang Jianhong Yang College of Mechanical Engineering and Automation Huaqiao UniversityXiamen361021China Postdoctoral Workstation Fujian South Highway Machinery CompanyQuanzhou362021China

Soil mixing is an emerging research in the field of construction resource *** this study,the mixing behaviour of soil particles in a mixer is numerically simulated by the discrete element method(DEM).A four-factor,three-level orthogonal experiment is designed to optimize the mixer design by selecting the fly-cutter speed,spindle speed,number of blades and fly-cutter diameter,using lacey mixing index and power consumption as evaluation ***,the impact of soil cohesion and type on the mixing behaviour is *** results show that the optimal parameter combination of this experiment is 280 rpm fly-cutter speed,40 rpm spindle speed,4 blades and 250 mm fly-cutter *** optimal combination reaches a comparatively uniform state mix in 5.9 s with an average power consumption of 704.11 *** addition,the wear and tear of the mixer increases as soil cohesion increases,while the mixing quality of materials declines,resulting in a“shaft hugging”*** mixing efficiency varies greatly among different soil types,but the radial and tangential velocities have a similar *** work can provide some guidance for the optimization design of a mixer and study of soil mixing.

关键词： Soil mixing Discrete element method Orthogonal experiment laceymixing index Soil cohesion

DEM:Deep Entity Matching Across Heterogeneous Information Networks

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Journal of Computer Science & Technology 2020年第4期35卷 739-750页

作者： Chao Kong bao-Xiang Chen Li-Ping zhang School of Computer and Information Anhui Polytechnic UniversityWuhu 241000China

Heterogeneous information networks,which consist of multi-typed vertices representing objects and multi-typed edges representing relations between objects,are ubiquitous in the real *** this paper,we study the problem of entity matching for heterogeneous information networks based on distributed network embedding and multi-layer perceptron with a highway network,and we propose a new method named DEM short for Deep Entity *** contrast to the traditional entity matching methods,DEM utilizes the multi-layer perceptron with a highway network to explore the hidden relations to improve the performance of ***,we incorporate DEM with the network embedding methodology,enabling highly efficient computing in a vectorized ***'s generic modeling of both the network structure and the entity attributes enables it to model various heterogeneous information networks *** illustrate its functionality,we apply the DEM algorithm to two real-world entity matching applications:user linkage under the social network analysis scenario that predicts the same or matched users in different social platforms and record linkage that predicts the same or matched records in different citation *** experiments on real-world datasets demonstrate DEM's effectiveness and rationality.

关键词： heterogeneous information network entity matching network embedding multi-layer perceptron

Cascading Failure Propagation Simulation in Integrated Electricity and Natural Gas Systems

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Journal of Modern Power Systems and Clean Energy 2020年第5期8卷 961-970页

作者： Zhejing bao Qihong zhang Lei Wu Dawei Chen College of Electrical Engineering Zhejiang UniversityHangzhou 310027China Department of Electrical and Computer Engineering Stevens Institute of TechnologyHobokenNJ 07901USA

The sharp increase in the total installed capacity of natural gas generators has intensified the dynamic interaction between the electricity and natural gas systems,which could induce cascading failure propagation across the two systems that deserves intensive *** the distinct time response behaviors of the two systems,this paper discusses an integrated simulation approach to simulate the cascading failure propagation process of integrated electricity and natural gas systems(IEGSs).On one hand,considering instantaneous re-distribution of power flows after the occurrence of disturbance or failure,the steady-state AC power flow model is *** the other hand,gas transmission dynamics are represented by dynamic model to capture the details of its transition *** interactions between the two systems,intensified by energy coupling components(such as gas-fired generator and electricity-driven gas compressor)as well as the switching among the operation modes of compressors during the cascading failure propagation process,are *** IEGS composed of the IEEE 30-bus electricity system and a 14-node 15-pipeline gas system is established to illustrate the effectiveness of the proposed simulation approach,in which two energy sub-systems are coupled by compressor and gas-fired *** results clearly demonstrate that heterogeneous interactions between electricity and gas systems would trigger the cascading failure propagation between the two coupling systems.

关键词： Cascading failure propagation integrated electricity and natural gas system(IEGS) gas compressor transmission dynamics