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High-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi li Yabo Xie Qiancheng chen Xin Zhang Jian-Rong li Beijing Key Laboratory for Green Catalysis and Separation and Department of Chemical Engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks High-throughput screening Machine learning Explainable model CO_(2)cycloaddition

Magneto‑Dielectric Synergy and Multiscale Hierarchical Structure Design Enable Flexible Multipurpose Microwave Absorption and Infrared Stealth Compatibility

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Nano-Micro Letters 2025年第2期17卷 401-416页

作者： chen li leilei liang Baoshan Zhang Yi Yang Guangbin Ji School of Electronic Science and Engineering Nanjing UniversityNanjing 210093People’s Republic of China College of Materials Science and Technology Nanjing University of Aeronautics and AstronauticsNanjing 210016People’s Republic of China

Developing advanced stealth devices to cope with radar-infrared(IR)fusion detection and diverse application scenarios is increasingly demanded,which faces significant challenges due to conflicting microwave and IR cloaking mechanisms and functional integration ***,we propose a multiscale hierarchical structure design,integrating wrinkled MXene IR shielding layer and flexible Fe_(3)O_(4)@C/PDMS microwave absorption *** top wrinkled MXene layer induces the intensive diffuse reflection effect,shielding IR radiation signals while allowing microwave to pass ***,the permeable microwaves are assimilated into the bottom Fe_(3)O_(4)@C/PDMS layer via strong magneto-electric *** theoretical and experimental optimization,the assembled stealth devices realize a near-perfect stealth capability in both X-band(8–12 GHz)and long-wave infrared(8–14μm)wavelength ***,it delivers a radar cross-section reduction of−20 dB m^(2),a large apparent temperature modulation range(ΔT=70℃),and a low average IR emissivity of ***,the optimal device demonstrates exceptional curved surface conformability,self-cleaning capability(contact angle≈129°),and abrasion resistance(recovery time≈5 s).This design strategy promotes the development of multispectral stealth technology and reinforces its applicability and durability in complex and hostile environments.

关键词： Microwave absorption Radar-infrared compatible stealth Wrinkled MXene Magneto-dielectric synergy Multifunction

Low-temperature chlorination roasting technology for the simultaneous recovery of valuable metals from spent liCoO_(2)cathode material

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 80-91页

作者： Junjie Shi Changle Hou Jingjing Dong Dong chen Jianzhong li Key Laboratory for Ecological Metallurgy of Multimetallic Mineral(Ministry of Education) Northeastern UniversityShenyang 110819China School of Metallurgy Northeastern UniversityShenyang 110819China

With the continuous increase in the disposal volume of spent lithium-ion batteries(liBs),properly recycling spent liBs has become essential for the advancement of the circular *** study presents a systematic analysis of the chlorination roasting kinetics and proposes a new two-step chlorination roasting process that integrates thermodynamics for the recycling of liB cathode *** activation energy for the chloride reaction was 88.41 kJ/mol according to thermogravimetric analysis–derivative thermogravimetry data obtained by using model-free,model-fitting,and Z(α)function(αis conversion rate).Results indicated that the reaction was dominated by the first-order(F1)model when the conversion rate was less than or equal to 0.5 and shifted to the second-order(F2)model when the conversion rate exceeded *** conditions were determined by thoroughly investigating the effects of roasting temperature,roasting time,and the mass ratio of NH_(4)Cl to liCoO_(2).Under the optimal conditions,namely 400℃,20 min,and NH_(4)Cl/liCoO_(2)mass ratio of 3:1,the leaching efficiency of li and Co reached 99.43% and 99.05%,*** of the roasted products revealed that valuable metals in liCoO_(2)transformed into CoCl_(2) and ***,the reaction mechanism was elucidated,providing insights for the establishment of a novel low-temperature chlorination roasting technology based on a crystal structure *** technology can guide the development of liB recycling processes with low energy consumption,low secondary pollution,high recovery efficiency,and high added value.

关键词： spent lithium-ion battery thermodynamics chlorination roasting kinetics circular economy

Fabrication of carbon-supported Al2O3 nanoparticles via spontaneous cross-linking to enhance selective hydrogenation of furfural

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Journal of Energy Chemistry 2025年第1期100卷 612-620页

作者： Weiwei Yu Xinbao Zhang Hongyu chen Yanan Wang Shaoguo li Fucun chen Zhenni liu Xiujie li Xiangxue Zhu State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences

Selective hydrogenation of furfural to furfuryl alcohol is a great challenge in the hydrogenation field due to thermodynamic preference for hydrogenation of C=C over C=***,a novel Al2O3/C-u hybrid catalyst,composed of N-modified dendritic carbon networks supporting Al2O3nanoparticles,was successfully prepared via carbonizing the freeze-dried gel from spontaneous cross-linking of alginate,Al3+and *** obtained carbon-supported Al2O3hybrid catalyst has a high ratio （31%） of Al species in pentahedral-coordinated *** introduction of urea enhances the surface N content,the ratio of pyrrolic N,and specific surface area of catalyst,leading to improved adsorption capacity of C=O and the accessibility of active *** the furfural hydrogenation reaction with isopropyl alcohol as hydrogen donor,Al2O3/C-u catalyst achieved a 90%conversion of furfural with 98.0% selectivity to furfuryl alcohol,outperforming that of commercial γ-***,Al2O3/C-u demonstrates excellent catalytic stability in the recycling tests attributed to the synergistic effect of abundant weak Lewis acid sites and the anchoring effect of the carbon network on *** work provides an innovative and facile strategy for fabrication of carbon-supported Al2O3hybrid catalysts with rich AlVspecies,serving as a high selective hydrogenation catalyst through MPV reaction route.

关键词： Selective hydrogenation Furfural Furfuryl alcohol Cross-linking Carbon supported Al 2 O 3 MPV route

Enhanced rate capability and cycle stability of Ti2C MXene for sodium storage through an aniline molecules welding strategy

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Tungsten 2025年第1期7卷 161-171页

作者： Hao chen Ya-Qin Wang Dong-Ting Zhang Bei Zhao Min-Peng li chen-Yang li Tian-Peng Xu Mao-cheng liu State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals Lanzhou University of Technology School of Materials Science and Engineering Lanzhou University of Technology School of Computer and Communication Technology Lanzhou University of Technology

MXenes obtained significant attention in the field of energy storage devices due to their characteristic layered structure,modifiable surface functional groups,large electrochemically active surface,and regulable interlayer ***,the self-restacking and sluggish ions diffusion kinetics performance of MXenes during the alkali metal ions insertion/extraction process severely impedes their cycle stability and rate *** paper proposes an aniline molecule welding strategy for welding p-phenylenediamine（PPDA） into the interlayers of Ti2C through a dehydration condensation *** welded PPDA molecules can contribute pillar effect to the layered structure of *** pillar effect effectively maintains the structural stability during the sodium ions insertion/extraction process and effectively expands the interlayer spacing of Ti2C from 1.16 to 1.38 nm,thereby enhancing ions diffusion kinetics performance and improving the long-term cycle *** Ti2C-PPDA demonstrates outstanding Na+storage capability,exhibiting a specific capacity of 100.2 mAh·g-1at a current density of 0.1 A·g-1over 960 cycles and delivering a remarkable rate capability 81.2 mAh·g-1at a current density of 5 A·*** study demonstrates that expanding interlayer spacing is a promising strategy to enhance the Na+storage capacity and improve long-term cycling stability,which provides significant guidance for the design of two-dimensional Na+storage materials with high-rate capability and cycle stability.

关键词： Diffusion kinetics Expanding interlayer spacing Rate capability Sodium ions storage Ti2C

Aerodynamic Optimization and Flow Mechanism for a Compressor Cascade at Low Reynolds Number

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Journal of Thermal Science 2025年第1期34卷 92-109页

作者： li lin ZHANG Jianshe chen Caiyan TAN Wei ZHANG Yanfeng Key Laboratory of light-Duty Gas-Turbine Institute of Engineering ThermophysicsChinese Academy of Sciences University of Chinese Academy of Sciences National Key Laboratory of Science and Technology on Advanced light-duty Gas-turbine

Low-Reynolds-number effect is an important factor affecting the performance of compressors and other main components of high-altitude long-endurance unmanned aerial *** improve the flow condition and reduce flow loss under the condition of high altitude and low Reynolds number(Re),this paper proposes an optimization process based on a surrogate model,which combines the class-shape transformation method(CST),the Latin hypercube sampling(LHS) method,the light gradient-boosting machine algorithm(lightGBM),and a genetic algorithm(GA) to optimize a high-subsonic compressor *** surrogate model is verified to be accurate and can be used in the optimization *** accuracy of the GA is higher than the other algorithms under common test *** optimization results are verified by numerical simulation,and the flow differences before and after optimization are compared,especially the flow within the boundary *** changing the blade shape,the optimization process adjusts the loading distribution to delay the transition of the optimized blade on the suction surface,which changes the turbulent reattachment in the laminar separation bubble(LSB) into laminar ***,the mixing loss induced by the turbulent reattachment of the LSB and the wake loss of turbulent separation at the trailing edge are significantly reduced,and the performance of the compressor profile is finally *** addition,turbulent separation of the optimized profile is delayed reducing the range of the wake region on the suction *** this optimization process,the reduction of total pressure loss coefficient at Re of 2.5×10～5,3.5×10～5,and 4.5×10～5 are 16.32%,20.76%,and 22.16%,respectively.

关键词： Reynolds number

Industrial solid wastes to environmental protection materials for removal of gaseous pollutants:A review

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Green Energy & Environment 2025年第1期10卷 34-83页

作者： Jiacheng Bao Xin Sun Ping Ning Kai li Jie Yang Fei Wang lei Shi Maohong Fan Faculty of Environmental Science and Engineering Kunming University of Science and TechnologyKunming650500China College of Engineering and Physical Sciences and School of Energy ResourcesUniversity of WyomingLaramieWY82071USA College of Engineering Georgia Institute of TechnologyAtlantaGA30332USA

The application of industrial solid wastes as environmentally functional materials for air pollutants control has gained much attention in recent years due to its potential to reduce air pollution in a cost-effective *** this review,we investigate the development of industrialwaste-based functional materials for various gas pollutant removal and consider the relevant reaction mechanism according to different types of industrial solid *** see a recent effort towards achieving high-performance environmental functional materials via chemical or physical modification,in which the active components,pore size,and phase structure can be *** review will discuss the potential of using industrial solid wastes,these modified materials,or synthesized materials from raw waste precursors for the removal of air pollutants,including SO_(2),NO_(x),Hg^(0),H_(2)S,VOCs,and CO_(2).The challenges still need to be addressed to realize this potential and the prospects for future research *** suggestions for future directions include determining the optimal composition of these materials,calculating the real reaction rate and turnover frequency,developing effective treatment methods,and establishing chemical component databases of raw industrial solid waste for catalysts/adsorbent preparation.

关键词： Industrial solid waste Reaction mechanism Modification method Air pollutants

Perilipin-2 mediates ferroptosis in oligodendrocyte progenitor cells and myelin injury after ischemic stroke

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Neural Regeneration Research 2025年第7期20卷 2015-2028页

作者： Jian Yang Jiang Wu Xueshun Xie Pengfei Xia Jinxin Lu Jiale liu lei Bai Xiang li Zhengquan Yu Haiying li Department of Neurosurgery&Brain and Nerve Research Laboratory The First Affiliated Hospital of Soochow UniversitySuzhouJiangsu ProvinceChina Institute of Stroke Research Soochow UniversitySuzhouJiangsu ProvinceChina

Differentiation of oligodendrocyte progenitor cells into mature myelin-forming oligodendrocytes contributes to *** of remyelination due to oligodendrocyte progenitor cell death can result in severe nerve *** is an iron-dependent form of regulated cell death caused by membrane rupture induced by lipid peroxidation,and plays an important role in the pathological process of ischemic ***,there are few studies on oligodendrocyte progenitor cell *** analyzed transcriptome sequencing data from GEO databases and identified a role of ferroptosis in oligodendrocyte progenitor cell death and myelin injury after cerebral *** analysis suggested that perilipin-2(PliN2)was involved in oligodendrocyte progenitor cell ***2 is a lipid storage protein and a marker of hypoxia-sensitive lipid droplet *** further investigation,we established a mouse model of cerebral ischemia/*** found significant myelin damage after cerebral ischemia,as well as oligodendrocyte progenitor cell death and increased lipid peroxidation levels around the infarct *** ferroptosis inhibitor,ferrostatin-1,rescued oligodendrocyte progenitor cell death and subsequent myelin *** also found increased PliN2 levels in the peri-infarct area that co-localized with oligodendrocyte progenitor ***2 knockdown rescued demyelination and improved neurological *** findings suggest that targeting PliN2 to regulate oligodendrocyte progenitor cell ferroptosis may be a potential therapeutic strategy for rescuing myelin damage after cerebral ischemia.

关键词： bioinformatics bulk RNA sequencing ferroptosis ischemic stroke myelin injury oligodendrocyte progenitor cell perilipin-2 single-cell RNA sequencing

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综述:一般逻辑程序的证明论语义

计算机科学 2004年第9期31卷 152-156页

作者：陈寅李磊中山大学软件研究所广州510275

一般逻辑程序是知识表示的重要工具,也是非单调推理研究的领域之一。一般逻辑程序的证明论语义给出一个证明过程,对应于相应的模型论语义,同时也为模型论语义的实现提供基础。本文对一般逻辑程序的证明论研究进行综述,涉及到基于各种模... 详细信息

一般逻辑程序是知识表示的重要工具,也是非单调推理研究的领域之一。一般逻辑程序的证明论语义给出一个证明过程,对应于相应的模型论语义,同时也为模型论语义的实现提供基础。本文对一般逻辑程序的证明论研究进行综述,涉及到基于各种模型论语义的证明过程,并且对各研究在语法约束、推理方式、正确性和完备性结论及实现的情况等各方面加以比较,最后给出了此问题进一步的一些研完方向。

关键词：逻辑程序证明论非单调推理知识表示正确性语义完备性模型论证明过程一般