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Numerical simulation and experimental verification of chemical reactions for SCR DeNOx

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Frontiers of chemical Science and Engineering 2010年第4期4卷 523-528页

作者： Qiang ZHANG Yonglin FAN Wenyan LI Xi’an Thermal Power Research Institute Co.Ltd. Xi’an 710032China North China Electric Power University Beijing 102206China

Selective catalytic reduction(SCR)is a major commercial technology for NOx removal in power plants.There are a lot of complex chemical reactions in SCR reactors,and it is of great significance to understand the internal process of chemical reactions for SCR DeNOx and study the impact of various factors on NOx removal efficiency.In this paper,the impact of reaction temperature,ammonia-nitrogen molar ratio and resident time in the catalyst bed layer on NOx removal efficiency were studied by simulation of chemical reactions.Then calculated results were compared with catalyst activity test data in a power plant,which proved that the simulated results were accurate.As a result,the reaction conditions were optimized in order to get the best removal efficiency of NO,so that we can provide a reference for optimal running of SCR in power plants.

关键词： SCR NOx removal efficiency chemical reactions simulation

Review on chemical Stability of Lead Halide Perovskite Solar Cells

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Nano-Micro Letters 2023年第6期15卷 220-253页

作者： Jing Zhuang Jizheng Wang Feng Yan Department of Applied Physics The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SARPeople’s Republic of China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190People’s Republic of China University of Chinese Academy of Sciences Beijing 100049People’s Republic of China Research Institute of Intelligent Wearable Systems The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SAR 999077People’s Republic of China

Lead halide perovskite solar cells(PSCs) have become a promising next-generation photovoltaic technology due to their skyrocketed power conversion efficiency. However, the device stability issues may restrict their commercial applications, which are dominated by various chemical reactions of perovskite layers. Hence, a comprehensive illustration on the stability of perovskite films in PSCs is urgently needed. In this review article, chemical reactions of perovskite films under different environmental conditions(e.g., moisture,oxygen, light) and with charge transfer materials and metal electrodes are systematically elucidated. Effective strategies for suppressing the degradation reactions of perovskites, such as buffer layer introduction and additives engineering,are specified. Finally, conclusions and outlooks for this field are proposed. The comprehensive review will provide a guideline on the material engineering and device design for PSCs.

关键词： Perovskite solar cells chemical reactions Defects Degradation Device stability

Mitigating thermal runaway hazard of high-energy lithium-ion batteries by poison agent

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能源化学:英文版 2023年第8期83卷 3-15,I0002页

作者： Xin Lai Zheng Meng Fangnan Zhang Yong Peng Weifeng Zhang Lei Sun Li Wang Fei Gao Jie Sheng Shufa Su Yuejiu Zheng Xuning Feng School of Mechanical Engineering University of Shanghai for Science and TechnologyShanghai 200093China svoLT Energy Technology Co.Ltd Changzhou 213200JiangsuChina State Key Laboratory of Automotive Safety and Energy Tsinghua UniversityBeijing 100084China State Grid Jiangsu Electric Power Co. LtdNanjing 211103JiangsuChina

Lithium-ion batteries with high-energy density are extensively commercialized in long-range electric vehicles. However, they are poor in thermal stability and pose fire or explosion, which has attracted the global attention. This study describes a new route to mitigate the battery thermal runaway(TR) hazard by poison agents. First, the self-destructive cell is built using the embedded poison layer. Then, the poisoning mechanism and paths are experimentally investigated at the material, electrode, and cell levels. Finally, the proposed route is verified by TR tests. The results show the TR hazard can be significantly reduced in the self-destructive cell based on a new reaction sequence regulation. Specifically, the maximum temperature of the self-destructive cell is more than 300℃ lower than that of the normal cell during TR. The drop in maximum temperature can reduce total heat release and the probability of TR propagation in the battery system, significantly improving battery safety.

关键词： Energystorage Lithium-ionbatteries Thermal runaway Self-poison chemical reactions

Third-order unconditional positivity-preserving schemes for reactive flows keeping both mass and mole balance

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Chinese Journal of Aeronautics 2023年第11期36卷 24-41页

作者： Jianhua PAN Luxin Li Zhejiang Provincial Engineering Research Center for the Safety of Pressure Vessel and Pipeline Ningbo UniversityNingbo 315211China Key Laboratory of Impact and Safety Engineering Ministry of EducationNingbo UniversityNingbo 315211China

In this paper,the previously proposed second-order process-based modified Patankar Runge-Kutta schemes are extended to the third order of accuracy.Owing to the process-based implicit handling of reactive source terms,the mass conservation,mole balance and energy conservation are kept simultaneously while the positivity for the density and pressure is preserved unconditionally even with stiff reaction networks.It is proved that the first-order truncation terms for the Patankar coefficients must be zero to achieve a prior third order of accuracy for most cases.A twostage Patankar procedure for each Runge-Kutta step is designed to eliminate the first-order truncation terms,accomplish the prior third order of accuracy and maximize the Courant number which the total variational diminishing property requires.With the same approach as the second-order schemes,the third-order ones are applied to Euler equations with chemical reactive source terms.Numerical studies including both 1D and 2D ordinary and partial differential equations are conducted to affirm both the prior order of accuracy and the positivity-preserving property for the density and pressure.

关键词： chemical reactions Positivity-preserving Patankar schemes Mass conservation Mole balance Third-order schemes

Numerical simulations of high enthalpy flows around entry bodies

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Chinese Journal of Aeronautics 2016年第2期29卷 326-334页

作者： Cai Chunpei Department of Mechanical Engineering-Engineering Mechanics Michigan Technological University

Ablation flows around entry bodies are at highly nonequilibrium states. This paper pre- sents comprehensive computational fluid dynamics simulations of such hypersonic flow examples. The computational scheme adopted in this study is based on the Navie-Stokes equations, and it is capable of simulating multiple-dimensional, non-equilibrium, chemically reacting gas flows with multiple species. Finite rate chemical reactions, multiple temperature relaxation processes, and ion- izations phenomena with electrons are modeled. Simulation results of several hypersonic gas flows over axisymmetric bodies are presented and compared with results in the literature. It confirms that some past treatment of adopting less species for hypersonic flows is acceptable, and the differences from more species and more chemical reactions are not significant.

关键词： chemical reactions Compressible flows Fluid dynamics Finite volume methods Hypersonic flow Navier-Stokes equations Numerical method

Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C_(60) under femtosecond laser pulses

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Chinese Physics B 2013年第10期22卷 238-243页

作者：刘丹丹张红 Institution of Atomic and Molecular Physics Sichuan University College of Physical Science and Technology Sichuan University Key Laboratory of High Energy Density Physics and Technology (Ministry of Education) Sichuan University

By using first-principles simulations based on time-dependent density functional theory,the chemical reaction of an HCl molecule encapsulated in C60induced by femtosecond laser pulses is observed.The H atom starts to leave the Cl atom and is reflected by the C60wall.The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H–Cl bond axis are investigated.The radial oscillation is also found in the two polarization directions of the laser pulse.The relaxation time of the H–Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization.Those results are important for studying the dynamics of the chemical bond at an atomic level.

关键词： Atoms chemical reactions Density functional theory Dynamics Molecules Polarization Ultrafast lasers

Numerical Investigation of Flow Fields in Inductively Coupled Plasma Wind Tunnels

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Plasma Science and Technology 2014年第10期16卷 930-940页

作者：喻明浩 Yusuke TAKAHASHI Hisashi KIHARA Ken-ichi ABE Kazuhiko YAMADA Takashi ABE Department of Aeronautics and Astronautics Kyushu UniversityFukuoka 819-0395Japan Division of Mechanical and Space Engineering Hokkaido UniversitySapporo 060-8628Japan Institute of Space and Astronautical Science Japan Aerospace Exploration AgencySagamihara 252-5210Japan

Numerical simulations of 10 kW and 110 kW inductively coupled plasma （ICP） wind tunnels were carried out to study physical properties of the flow inside the ICP torch and vacuum chamber with air as tile working gas. Two-dimensional compressible axisymmetric Navier- Stokes （N-S） equations that took into account 11 species and 49 chemical reactions of air, were solved. A heat source model was used to describe the heating phenomenon instead of solving the electromagnetic equations. In the vacuum chamber, a four-temperature model was coupled with N-S equations. Numerical results for tile 10 kW ICP wind tunnel are presented and discussed in detail as a representative case. It was found that the plasma flow in the vacuum chamber tended to be in local thermoehemical equilibrium. To study the influence of operation conditions on the flow field, simulations were carried out for different chamber pressures and/or input powers. The computational results for the above two ICP wind tunnels were compared with corresponding experimental data. The computational and experimental results agree well, therefore the flow fields of ICP wind tunnels can be clearly understood.

关键词： inductively coupled plasma Joule heating vacuum chamber chemical reactions

Taking FAIR on the ChIN:The Chemistry Implementation Network

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Data Intelligence 2020年第1期2卷 131-138,310页

作者： Simon J.Coles Jeremy G.Frey Egon L.Willighagen Stuart J.Chalk School of Chemistry Faculty of Engineering and Physical SciencesUniversity of SouthamptonSouthampton SO171BJUK Department of Bioinformatics Maastricht UniversityMaastrichtLimburg 6200 MDThe Netherlands Department of Chemistry University of North FloridaJacksonvilleFL 32224-7699USA

The Chemistry Implementation Network(ChIN)is focused on supporting the FAIR Data needs of the research community regarding chemical related data.An Implementation Network is a consortium drawn from a community,in this case the chemistry discipline,committed to defining and constructing standards,materials and software in the spirit of the FAIR data principles and under the structure of the GO FAIR project.Furthermore,as a core science the ChIN has to reach beyond the chemistry community and support the use of chemical information in other disciplines.This will be facilitated through connections in the GO FAIR ecosystem of Implementation Networks.Examples of the FAIR chemical concepts that need to be supported include molecular and materials structures,chemical reactions,nomenclature and other chemical terminology and conventions.The ChIN aims to drive forward the application of the FAIR Data Principles relating to the full range of chemistry concepts that are key to the transparent and efficient communication of chemical information.Realizing the goal of FAIR chemistry data will require a culture change across the discipline.However this is best addressed once a critical mass of tools and approaches has been developed.

关键词： Chemistry chemical information Chemistry data chemical data standards Infrastructure Nomenclature Molecular structure Materials structure chemical reactions Education Community engagement Endorsement and governance

Growth Kinetic Studies for MOCVD CdTe and HgCdTe Epilayers on GaAs Substrates

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Rare Metals 1992年第1期11卷 13-19页

作者：徐飞彭瑞伍丁永庆 Shanghai Institute of Metallurgy. Chinese Academy of Sciences 865 Changning Road Shanghai 200050People's Rep. of China

The growth rates of CdTe and CMT on GaAs and on CdTe/GaAs substrates were studied as a function of temperature and gas composition. A Langmuir-Hinshelwood Model for surface reaction control region is suggested. The CdTe/GaAs interface was examined by X-ray double crystal diffraction, laser Raman spectroscopy and transmission electron microscopy (TEM). A defect layer was observed at CdTe/GaAs interface. The relationship between interface qualities and electrical properties of CMT overlayers was discussed.

关键词： chemical reactions Reaction Kinetics Gallium Compounds Substrates Kinetics Microscopic Examination Transmission Electron Microscopy Spectroscopy, Raman