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Revealing Al-O/Al-F reaction dynamic effects on the combustion of aluminum nanoparticles in oxygen/fluorine containing environments:A reactive molecular dynamics study meshing together experimental validation

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Defence Technology（防务技术） 2024年第4期34卷 313-327页

作者： Gang Li Chuande Zhao Qian Yu Fang Yang Jie Chen Institute of chemical Materials China Academy of Engineering Physics(CAEP)P.O.Box 919-311Mianyang 621900SichuanChina

Improving the energy conversion efficiency in metallic fuel(e.g.,Al)combustion is always desirable but challenging,which often involves redox reactions of aluminum(Al)with various mixed oxidizing *** instance,Al-O reaction is the most common pathway to release limited energy while Al-F reaction has received much attentions to enhance Al combustion ***,microscopic understanding of the Al-O/Al-F reaction dynamics remains unsolved,which is fundamentally necessary to further improve Al combustion *** this work,for the first time,Al-O/Al-F reaction dynamic effects on the combustion of aluminum nanoparticles(n-Al)in oxygen/fluorine containing environments have been revealed via reactive molecular dynamics(RMD)simulations meshing together combustion *** RMD simulation systems of Al core/O_(2)/HF,n-Al/O_(2)/HF,and n-Al/O_(2)/CF4 with oxygen percentage ranging from 0%to 100%have been *** n-Al combustion in mixed O_(2)/CF_4 environments have been conducted by constant volume combustion *** results show that Al-O reaction exhibits kinetic benefits while Al-F reaction owns thermodynamic benefits for n-Al *** n-Al/O_(2)/HF,Al-O reaction gives faster energy release rate than Al-F reaction(1.1 times).The optimal energy release efficiency can be achieved with suitable oxygen percentage of 10%and 50%for n-Al/O_(2)/HF and n-Al/O_(2)/CF_4,*** combustion experiments,90%of oxygen percentage can optimally enhance the peak pressure,pressurization rate and combustion ***,Al-O reaction prefers to occur on the surface regions while Al-F reaction prefers to proceed in the interior regions of n-Al,confirming the kinetic/thermodynamic benefits of Al-O/Al-F *** synergistic effect of Al-O/Al-F reaction for greatly enhancing n-Al combustion efficiency is demonstrated at atomicscale,which is beneficial for optimizing the combustion performance of metallic fuel.

关键词： Al-O/Al—F reaction Kinetic benefits Thermodynamic benefits Molecular dynamics Combustion

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Yolk-shell FeCu/NC electrocatalyst boosting high-performance zinc-air battery

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Nano Research 2024年第9期17卷 7918-7925页

作者： Chen Liang Tianyu Zhang Shilun Sun Aijuan Han Zenghui Qiu Haijun Xu Junfeng Liu State Key Laboratory of chemical Resource engineering Beijing University of Chemical TechnologyBeijing 100029China College of Mathematics&physics Beijing University of Chemical TechnologyBeijing 100029China Beijing Bioprocess Key Laboratory Beijing University of Chemical TechnologyBeijing 100029China

Iron-nitrogen-carbon single-atom catalysts(Fe-N-C SACs)are widely acknowledged for their effective oxygen reduction activity,however,their activity requires further ***,additional structural optimization is necessary to enhance mass transport and achieve higher power density in practical ***,using ZIF-8 as a template,we synthesized yolk-shell catalysts featuring complex sites of Fe single atoms and Cu nanoclusters(y-FeCu/NC)via partial etching and liquid-phase *** synthesized y-FeCu/NC catalyst exhibits high specific surface area and mesoporous *** with the advantages of highly active sites and yolk-shell structure,the y-FeCu/NC catalyst demonstrated outstanding catalytic performance in the oxygen reduction reaction,achieving a half-wave potential(E_(1/2))of 0.97 V in 0.1 M *** a practical energy device,Zn-air battery(ZAB)assembled with y-FeCu/NC catalyst achieved a remarkable power density of 356.3 mW·cm^(-2),representing an improvement of approximately 28.5%compared to its solid FeCu/NC ***,it showcased impressive stability,surpassing all control samples.

关键词： atomic Fe-N4 sites Cu nanoclusters yolk-shell structure oxygen reduction reaction zinc-air battery

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FCF-LDH/BiVO4 with synergistic effect of physical enrichment and chemical adsorption for efficient reduction of nitrate

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Green Energy & Environment 2024年第7期9卷 1112-1121页

作者： Yajie Bai Zhenyuan Fang Yong Lei Lijing Liu Huaiquan Zhao Hongye Bai Weiqiang Fan Weidong Shi School of Chemistry and chemical engineering Jiangsu University School of Chemistry Beihang University Institute of physics & IMN MacroNano Technische Universit?t Ilmenau

Photoelectrochemical NO3-reduction（PEC NITRR） not only provides a promising solution for promoting the global nitrogen cycle,but also converts NO3-to the important chemicals（NH3）.However,it is still a great challenge to prepare catalysts with excellent NO3-adsorption/activation capacity to achieve high ***,we designed a novel Fe2+～Cu2+Fe3+LDH/BiVO4（FCF-LDH/BVO） catalyst with synergistic effect of chemical adsorption and physical ***2+in FCF-LDH/BVO provides the rich Lewis acid sites for the adsorption of NO3-,and the appropriate layer spacing of FCF-LDH further promotes the physical enrichment of NO3-in its interior,thus realizing the effective contact between NO3-and active sites(Fe2+).FCF-LDH/BVO showed excellent NH3production performance(FENH3=66.1%,rNH3=13.8 μg h-1cm-2) and selectivity(FENO2-=2.5%,rNO2-=4.9 μg h-1cm-2) in 0.5 mol *** addition,FCF-LDH/BVO maintains the desirable PEC stability for six cycle experiments,showing great potential for practical ***14NO3-and15NO3-isotope test provides strong evidence for further verification of the origin of N in the generated *** LDH catalyst has a great potential in PEC removal of NO3-from groundwater.

关键词： LDH Lewis acid sites Physical enrichment Photoelectrochemical NO 3 − Reduction Ammonia

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Securing offshore resources development: A mathematical investigation into gas leakage in long-distance flexible pipes

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Petroleum Science 2024年第4期21卷 2734-2744页

作者： Xiang-An Lu Liang-Liang Jiang Jian-Sheng Zhang Min-Gui Wang Guangling College of Yangzhou University department of chemical and Petroleum engineering University of Calgary department of Energy and Power engineering Tsinghua University

Gas flexible pipes are critical multi-layered equipment for offshore oil and gas development. Under high pressure conditions, small molecular components of natural gas dissolve into the polymer inner liner of the flexible pipes and further diffuse into the annular space, incurring annular pressure build-up and/or production of acidic environment, which poses serious challenges to the structure and integrity of the flexible pipes. Gas permeation in pipes is a complex phenomenon governed by various factors such as internal pressure and temperature, annular structure, external temperature. In a long-distance gas flexible pipe, moreover, gas permeation exhibits non-uniform features, and the gas permeated into the annular space flows along the metal gap. To assess the complex gas transport behavior in long-distance gas flexible pipes, a mathematical model is established in this paper considering the multiphase flow phenomena inside the flexible pipes, the diffusion of gas in the inner liner, and the gas seepage in the annular space under varying permeable properties of the annulus. In addition, the effect of a variable temperature is accounted. A numerical calculation method is accordingly constructed to solve the coupling mathematical equations. The annular permeability was shown to significantly influence the distribution of annular pressure. As permeability increases, the annular pressure tends to become more uniform, and the annular pressure at the wellhead rises more rapidly. After annular pressure relief followed by shut-in, the pressure increase follows a convex function. By simulating the pressure recovery pattern after pressure relief and comparing it with test results, we deduce that the annular permeability lies between 123 and 512 m D. The results help shed light upon assessing the annular pressure in long distance gas flexible pipes and thus ensure the security of gas transport in the emerging development of offshore resources.

关键词： Offshore resources development Transport security Long-distance flexible pipes Gas leakage Heat and mass transfer model Finite difference calculation

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A prototype for on-site generation of chlorinated disinfectant for use in rural aqueducts

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Water Science and engineering 2024年第1期17卷 33-40页

作者： Diana Marcela Cuesta Parra Felipe Correa Mahecha Andrés Felipe Rubio Pinzon Davidcamilo Ramirez Bustos Leonel Alveyro Teran Llorente Miguel Fernando Jimenez Jimenez chemical and Environmental engineering department Fundacion Universidad de AmericaBogota 117111Colombia chemical engineering department Fundacion Universidad de AmericaBogota 117111Colombia Mecanical engineering department Fundacion Universidad de AmericaBogota 117111Colombia

Sodium hypochlorite has significant potential as a sanitation solution in hard-to-reach *** studies have investigated the optimal electrolysis parameters for its production with volumes greater than 1o *** study evaluated sodium hypochlorite production through electrolysis in a 22-L prototype and identified the optimal operating *** were performed using graphite electrodes with areas of 68.4 cm^(2) at the laboratory scale and 1865.0 cm^(2) at the prototype scale.A design for experiments with different operating times,chloride concentrations,and electric current intensities was *** optimal operating time,sodium chloride concentration,and current intensity at the laboratory scale were 120 min,150 g of chloride per liter,and 3 A,respectively,leading to the production of 5.02 g/L of the disinfectant with an energy efficiency of 12.21 mg of Cl_(2) per *** the prototype scale,the maximum sodium hypochlorite concentration of 3.99 g of chloride per liter was achieved with an operating time of 120 min,a sodium chloride concentration of 100 g of chloride per liter,and a current intensity of 70 A,reaching an energy efficiency of 42.56 mg of Cl_(2) per *** addition,this study evaluated the influences of the chloride concentration,current intensity,and operating time on the production of sodium hypochlorite at the two scales,and formulated the equations showing the trends of sodium hypochlorite production and energy efficiency in the electrochemical *** 22-L prototype model for production of this oxidizing substance is promising for disinfection of large volumes of water in areas that are difficult to access.

关键词： Disinfection Electrolysis Energy efficiency Optimization Sodium hypochlorite

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Self-Adaptive and Electric Field-Driven Protective Layer with Anchored Lithium Deposition Enable Stable Lithium Metal Anode

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Energy & Environmental Materials 2024年第3期7卷 32-40页

作者： Ting Chen Luchao Yue Guoqiang Shu Qing Yang Dong Wang Ruoyang Wang Xianyan Qiao Yan Sun Benhe Zhong Zhenguo Wu Xiaodong Guo department of chemical engineering Sichuan UniversityChengdu 610065China School of Mechanical engineering Chengdu UniversityChengdu 610106China

Lithium metal battery has great development potential because of its lowest electrochemical potential and highest theoretical ***,the uneven deposition of Li^(+)flux in the process of deposition and stripping induces the vigorous growth of lithium dendrites,which results in severely battery performance degradation and serious safety ***,the tetragonal BaTiO3 polarized by high voltage corona was used to build an artificial protective layer with uniform positive polarization direction,which enables uniform Li^(+)*** contrast to traditional strategies of using protective layer,which can guide the uniform deposition of lithium *** ferroelectric protective layer can accurately anchor the Li^(+)and achieve bottom deposition of lithium due to the automatic adjustment of the electric ***,the huge volume changes caused by Li^(+)migration change of the lithium metal anode during charging and discharging is functioned to excite the piezoelectric effect of the protective layer,and achieve seamless dynamic tuning of lithium deposition/*** dynamic effect can accurately anchor and capture Li^(+).Finally,the layer-modified Li anode enables reversible Li plating/stripping over 1500 h at 1 mA cm^(-2)and 50℃in symmetric *** addition,the assembled Li-S full cell exhibits over 300 cycles with N/P≈*** work provides a new perspective on the uniform Li^(+)flux at the Li-anode interface of the artificial protective layer.

关键词： dense plating/stripping process electric field ferroelectric materials lithium metal batteries solid electrolyte interphase

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Unraveling the Fundamental Mechanism of Interface Conductive Network Influence on the Fast‑Charging Performance of SiO‑Based Anode for Lithium‑Ion Batteries

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Nano-Micro Letters 2024年第3期16卷 53-68页

作者： Ruirui Zhang Zhexi Xiao Zhenkang Lin Xinghao Yan Ziying He Hairong Jiang Zhou Yang Xilai Jia Fei Wei Beijing Key Laboratory of Green chemical Reaction engineering and Technology Department of Chemical EngineeringTsinghua UniversityBeijing 100084People’s Republic of China School of Materials Science and engineering University of Science and Technology BeijingBeijing 100083People’s Republic of China Beijing Key Laboratory of chemical Power Source and Green Catalysis School of Chemistry and Chemical EngineeringBeijing Institute of TechnologyBeijing 100081People’s Republic of China Institute of Polymer Science and engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084People’s Republic of China

Progress in the fast charging of high-capacity silicon monoxide(SiO)-based anode is currently hindered by insufficient conductivity and notable volume *** construction of an interface conductive network effectively addresses the aforementioned problems;however,the impact of its quality on lithium-ion transfer and structure durability is yet to be ***,the influence of an interface conductive network on ionic transport and mechanical stability under fast charging is explored for the first time.2D modeling simulation and Cryo-transmission electron microscopy precisely reveal the mitigation of interface polarization owing to a higher fraction of conductive inorganic species formation in bilayer solid electrolyte interphase is mainly responsible for a linear decrease in ionic diffusion energy ***,atomic force microscopy and Raman shift exhibit substantial stress dissipation generated by a complete conductive network,which is critical to the linear reduction of electrode residual *** study provides insights into the rational design of optimized interface SiO-based anodes with reinforced fast-charging performance.

关键词： Fast charging SiO anode Interface conductive network Ionic transport Mechanical stability

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Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

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Journal of Energy Chemistry 2024年第2期89卷 41-70,I0003页

作者： Yuehua Qian Qingqing Ruan Mengda Xue Lingyun Chen department of Applied Chemistry School of Chemistry and Chemical EngineeringChongqing UniversityChongqing 401331China

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good *** this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is ***,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical *** applications of these materials as electrodes are then featured for various ***,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

关键词： Perovskite Modification engineering Oxygen vacancy Theoretical calculation methodology Supercapacitor

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Metal-organic-framework-derived copper-based catalyst for multicomponent C-S coupling reaction

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Chinese Journal of chemical engineering 2024年第6期70卷 1-8页

作者： Lixin Chen Hui Zhang Linxi Hou Xin Ge Key Laboratory of Synthetic and Biological Colloids Ministry of EducationSchool of Chemical and Material EngineeringJiangnan UniversityWuxi 214122China department of Materials-Oriented chemical engineering School of Chemical EngineeringFuzhou UniversityFuzhou 350116China Qingyuan Innovation Laboratory Quanzhou 362801China

Copper-based metal-organic frameworks(Cu-MOFs)are a promising multiphase catalyst for catalyzing C-S coupling reactions by virtue of their diverse structures and ***,the unpleasant odor and instability of the organosulfur,as well as the mass-transfer resistance that exists in multiphase catalysis,have often limited the catalytic application of Cu-MOFs in C-S coupling *** this paper,a Cu-MOFs catalyst modified by cetyltrimethylammonium bromide(CTAB)was designed to enhance mass transfer by increasing the adsorption of organic substrates using the long alkanes of ***,elemental sulfur was used to replace organosulfur to achieve a highly efficient and atom-economical multicomponent C-S coupling reaction.

关键词： Design Copper-based metal-organic frameworks (Cu-MOFs) Adsorption C-S coupling reaction Multiphase reaction

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Control system design for a pressure-tube-type supercritical water-cooled nuclear reactor via a higher order sliding mode method

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Nuclear Science and Techniques 2024年第1期35卷 145-154页

作者： M.Hajipour G.R.Ansarifar department of Nuclear engineering Faculty of PhysicsUniversity of IsfahanIsfahan 81746-73441Iran

Nuclear power plants exhibit non-linear and time-variable ***,designing a control system that sets the reactor power and forces it to follow the desired load is complicated.A supercritical water reactor(SCWR)is a fourth-generation conceptual *** an SCWR,the non-linear dynamics of the reactor require a controller capable of control-ling the *** this study,a pressure-tube-type SCWR was controlled during reactor power maneuvering with a higher order sliding mode,and the reactor outgoing steam temperature and pressure were controlled *** an SCWR,the temperature,pressure,and power must be maintained at a setpoint(desired value)during power *** point kinetics equations with three groups of delayed neutrons were used in the ***-order and classic sliding mode controllers were separately manufactured to control the plant and were compared with the PI controllers speci-fied in previous *** controlled parameters were reactor power,steam temperature,and ***,for these parameters,the PI controller had certain instabilities in the presence of *** classic sliding mode controller had a higher accuracy and stability;however its main drawback was the chattering *** was highly accurate and stable and had a small computational *** reality,it followed the desired values without oscillations and chattering.

关键词： Supercritical water nuclear reactor Higher order sliding mode controller Steam temperature Steam pressure Point kinetics model

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