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High-throughput screening and evaluation of double-linker metal–organic frameworks for CO_(2)/H_(2)adsorption and separation

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Chinese Physics B 2025年第2期34卷 408-417页

作者： Ji-Long Huang Xiu-Ying Liu Hao Chen Xiao-dong Li Jing-Xin Yu School of Physics Henan University of TechnologyZhengzhou 450001China R&D Center for Advanced Energy Materials Henan University of TechnologyZhengzhou 450001China

The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal–organic frameworks(MOFs)in detail as a means of determining their adsorption performance for CO_(2)/H_(2)gas *** adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators,namely,the largest cavity diameter,accessible surface area,pore occupied accessible volume,porosity,adsorption selectivity,working capacity,adsorbent performance score and percent *** optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO_(2)/H_(2)*** CO_(2)adsorption selectivity at different CO_(2)/H_(2)feed ratios was also evaluated,which indicated their excellent adsorption and separation *** microscopic adsorption mechanisms for CO_(2)and H_(2)at the molecular level were investigated by analyzing the radial distribution function and density *** study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO_(2)/H_(2).

关键词： metal–organic framework adsorption separation high-throughput screening grand canonical Monte Carlo simulation

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Integrating molecular simulations with multilayer perceptron neural networks to predict the CH4/H2 adsorption and separation of MTV-MOFs

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International Journal of Hydrogen Energy 2025年 132卷 155-165页

作者： Xie, Yan-Yu Li, Xiao-dong Liu, Xiu-Ying Yu, Jing-Xin Wang, Jun-Fei R&D Center for Advanced Energy Materials School of Physics Henan University of Technology Zhengzhou450001 China

The secure, efficient, and cost-effective storage and separation of methane and hydrogen are crucial for their large-scale industrial applications. This work evaluates the performance of 10,995 multivariate metal-organic frameworks (MTV-MOFs) as CH4/H2 adsorption and separation media through molecular simulations and neural network modeling. Firstly, the structural parameters and CH4/H2 adsorption and separation properties of MTV-MOFs were obtained by molecular simulation, and the relationships between them were studied. The results reveal that the key structural descriptors and their optimal ranges are accessible surface area (4000–5000 m2/g), largest cavity diameter (11–14 Å), pore-limiting diameter (10–12 Å), and porosity (∼0.8). A multilayer perceptron neural networks (MLP) model was subsequently constructed to predict the CH4/H2 adsorption and separation properties based on the results of molecular simulations. The results of MLP model are not only comparable to those of traditional grand canonical Monte Carlo (GCMC) simulation, but also exhibit a significant enhancement in screening efficiency. This demonstrates the excellent generalization ability and robustness of the designed MLP model. We hope that this study will provide some theoretical references for the efficient screening of MTV-MOFs for CH4/H2 adsorption and separation applications. © 2025 Hydrogen Energy Publications LLC

关键词： Multilayer neural networks

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Microstructure evolution and phase transformation of the mushy zone in a quenchedβ-solidifying TiAl alloy

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Journal of materials Science & technology 2024年第2期169卷 28-41页

作者： Fuqiang Zhang Xianfei ding Leming Xu Xin Feng Hai Nan Jianping He Yongfeng Liang Junpin Lin State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China Cast Titanium Alloy R&D Center Beijing Institute of Aeronautical MaterialsBeijing 100095China

This study investigates the phase constitutions and transformations that occur in the mushy zone and in the adjacent phase fields of a directionally solidified Ti-44Al-8Nb-1Cr alloy via quenching *** results indicate that the mushy zone consists of unmeltedβdendrites and interdendritic liquid,whose formation can be attributed to the difference in melting point aroused by local heterogeneity in ***βdendrite is composed of numerous subgrains with various *** quenching,theβdendrite transforms into Widmanstättenαvia a precipitation reaction,owing to the decreasing cooling rate caused by heat transfer from the surrounding ***,after quenching,the interdendritic liquid is transformed intoγ*** the singleβphase field and the lower part of the mushy zone,a massive transformation ofβtoγ***,in theβ+αphase field,bothβandαphases are retained to ambient *** the heating process,the transformation ofα→βgives rise to the formation ofβvariants,which affects the orientation ofβdendrites in the mushy *** growth kinematics of theα→βtransformation was elucidated,revealing the preferential growth directions of111and112forβ***,this study presents an illustration of the formation process of the mushy zone and the microstructural evolution during the heating and quenching process.

关键词： Titanium aluminides Mushy zone Quenching Electron backscattering diffraction Phase transformation

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Improvement of mechanical properties and investigation of strengthening mechanisms on the Ti_(3)AlC_(2) ceramic with nanosized WC addition

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Journal of Advanced Ceramics 2024年第6期13卷 861-876页

作者： Yi Zhong Ying Liu Qinkai Jiang Na Jin Zifeng Lin Jinwen Ye School of Materials Science&Engineering Sichuan UniversityChengdu 610065China Yibin R&D Park Yibin Industrial Technology Research InstituteSichuan UniversityYibin 644005China

Ti_(3)AlC_(2) (TAC) has great potential for use as an ablation material in aerospace applications due to its great oxidation/ablation resistance, but its high-temperature strength and thermal shock resistance still have much room for simultaneous improvement under fast temperature variation conditions. Herein, we used Ti_(3)AlC_(2) and WC powders as raw materials and successfully fabricated textured (Ti,W)_(3)AlC_(2) ceramic with small amounts of TiC and Al_(2)O_(3), and room temperature mechanical properties such as flexural strength (1146±46.9 MPa), fracture toughness (11.78±0.44 MPa·m^(1/2)), and hardness (5.81±0.11 GPa) at 5 wt% WC addition were achieved. The high-temperature strength of the ceramic was significantly improved, and better thermal shock resistance from 298 to 1173 K was simultaneously acquired together with the regulation of the elastic modulus, thermal conductivity, and thermal expansion coefficient, providing (Ti,W)_(3)AlC_(2) with more possibilities for fast-temperature variation applications. Strengthening and toughening mechanisms were proposed. Scanning transmission electron microscopy high-angle annular dark-field imaging (STEM-HAddF) showed that W randomly replaced the Ti1 and Ti2 sites of Ti_(3)AlC_(2), providing a good reference for establishing crystal models, and further density functional theory (dFT) calculations based on these models indicated a higher fracture energy of (Ti,W)_(3)AlC_(2) along different crystal planes, providing superior resistance to transgranular fracture;a lower mismatch degree of (Ti,W)_(3)AlC_(2)/Al_(2)O_(3) resulted in stronger interface bonding, resulting in greater resistance to intergranular fracture as well as more balanced stress distributions at different interfaces.

关键词： mechanical properties solid solution MAX phase transmission electron microscopy(TEM) ceramic atomic structure

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EBSd parameter assessment and constitutive models of crept Hr3C austenitic steel

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Journal of Iron and Steel research International 2023年第4期30卷 772-781页

作者： Jie Zhang Zheng-fei Hu Zhen Zhang Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials School of Materials Science and EngineeringTongji UniversityShanghai 201804China School of Materials Science and Engineering Nanjing Institute of TechnologyNanjing 211167JiangsuChina

Creep damage and evolution of Hr3C steel at 650℃ were investigated using electron backscatter diffraction(EBSd),and EBSd-based parameter assessments were *** analyses show that the grain size is almost unchanged and no obvious texture formed after creep at different creep *** lowest proportion of low Σ coincidence site lattice grain boundaries under 150 MPa implies that the primary twin structures are preserved under the low stress level,while some twin structures evolved into general grain boundaries at the high creep *** main damage features of microcracks and cavities can be seen along the grain boundaries:the former emerged at higher stress levels,while the latter appeared at the lower stress level,and both were shown under medium *** contrast shows that the most severe creep damage is present at 170 *** implies that the creep mechanism differs distinctly under different stress levels,and the transition point is around 170 *** average misorientation is better to describe the local plastic deformation related to the strain distribution while grain reference orientation deviation describes the inhomogeneous strain *** lifetime prediction models including the isothermal method,Larson-Miller parameter method and Monkman–Grant relation were evaluated by the experimental data and literature data,and they are valid for predicting creep behavior.

关键词： Austenitic heat-resistant steel Creep damage Electron backscatter diffraction Creep constitutive model Creep lifetime prediction

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Microstructure Evolution,Tribological and Corrosion Properties of Amorphous Alloy Strengthening Stainless Steel Fabricated by Selective Laser Melting in NaCl Solution

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Acta Metallurgica Sinica(English Letters) 2024年第5期37卷 825-839页

作者： Pengwei Jiang Gang Wang Yaosha Wu Zhigang Zheng Zhaoguo Qiu Tongchun Kuang Jibo Huang dechang Zeng School of Materials Science and Engineering South China University of TechnologyGuangzhou 510640China Zhongshan R&D Center for Materials Surface and Thin Films Technology of the South China University of Technology Gent Materials Surface Technology(Guangdong)Co.Ltd.Zhongshan 528437China Zhongshan Torch Polytechnic Zhongshan 528436China Yangjiang Branch Guangdong Laboratory Materials Science and Technology Yangjiang Advanced Alloys LaboratoryYangjiang 529599China

As a type of austenitic stainless steel,316L stainless steel has excellent plasticity,corrosion resistance,and biocompatibility,making it widely used in industries,especially in the marine ***,its lower yield strength and wear resistance are the obvious disadvantages that restrict its application in more *** this work,an Fe-based amorphous alloy(Fe^(am))was selected as reinforcement to enhance the 316L stainless steel prepared by selective laser melting(SLM),and microstructure evolution,mechanical properties,tribological and corrosion performance of the SLMed samples were investigated in *** relative density values of both 316L stainless steel and Fe^(am)-reinforced samples are above 99%,which suggests that Fe^(am)-reinforced samples also have outstanding *** the as-etched micrograph,all of the SLMed samples exhibit cellular ***^(am)-reinforced samples have thicker sub-grain boundaries,and retained amorphous phase can be observed in the samples reinforced with 10 wt%and 15 wt%Fe^(am).As the addition of Fe^(am) increases,the microhardness and compression strength of the Fe^(am)-reinforced samples gradually improve and reach 449.2 HV and 2181.9 MPa,*** wear morphologies show that the 316L stainless steel and Fe^(am)-reinforced samples both experience abrasive wear and corrosion wear in a 3.5 wt%NaCl ***,as the amount of Fe^(am) added increases,the coefficient of friction and wear rate of SLMed samples gradually *** to the unreinforced sample,Fe^(am)-reinforced samples have lower corrosion current density and higher pitting potential according to the potentiodynamic polarization curves and also exhibit superior corrosion resistance in the salt spray *** work suggests that the addition of Fe-based amorphous alloy can improve the mechanical properties and wear resistance of 316L stainless steel,as well as its ability to withstand salt spray corrosion.

关键词： Selective laser melting 316L stainless steel Amorphous alloy Tribology Corrosion

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Boosting ultra-wide temperature dielectric stability of multilayer ceramic capacitor through tailoring the combination types of polar nanoregions

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Journal of Materiomics 2024年第4期10卷 751-761页

作者： Jiacheng Liu Kaibiao Xi Beibei Song Huarong Cheng Xiaole Yu Mupeng Zheng Mankang Zhu Yudong Hou College of Materias Science and Engineering Key Laborutory of Advanced Functional Materials Education Ministry of China Beijing University of TechnologyBeijing100124China Materials R&D Department Beijing Yuanliu Hongyuan Eletronic Technology CompanyLtdBeijing102600China

With the rapid development of space exploration and new energy vehicles,it is urgent to build ultra-wide temperature multilayer ceramic capacitors(UWT MLCCs)to match electronic circuits that can withstand harsh environmental *** ferroelectrics with diffuse phase transition feature are potential dielectrics for the construction of UWT ***,how to ensure high dielectric constant together with low dielectric loss in the wide temperature region is still a big ***,the above difficulties are addressed by tailoring the combination types of polar nanoregions(PNrs)in the(1-x)(0.8Na_(0.5)Bi_(0.5)TiO_(3)-0.2K_(0.5)Bi_(0.5)TiO_(3))-xNaTaO3(NBT-KBT-xNT)*** with PNrS types of P4bm+r3c and P4bm+Pbnm,the combination type of P4bm+Pbnm+r3c PNrs in NBT-KBT-0.31NT is the most beneficial to obtain comprehensive excellent dielectric performance because it can balance the relationship between high dielectric constant and temperature stability over a wide temperature ***,by optimizing the laminating pressure and co-firing temperature to realize a tight interfacial structure between the dielectric layer and the Pt inner electrode,a record-high dielectric constant(er=(907%±15%))together with low dielectric loss(tan δ≤0.025)is achieved over an ultra-wide range from-61℃ to 306℃ for NBT-KBT-0.31 NT MLCC,demonstrating that tailoring the combination types of PNrs is a powerful strategy in designing UWT MLCC dielectrics.

关键词： Lead-free dielectrics Ultra-wide temperature Multilayer ceramic capacitor Polar nanoregion

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Evaluation of VSK separation in the classification of two mineralogically different iron ore fines

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International Journal of Minerals,Metallurgy and materials 2023年第2期30卷 260-270页

作者： deepak Nayak Tonmoy Kundu Nilima dash Shiva Kumar I.Angadi S.K.Chaurasiya G.E.Sreedhar T.V.S.Subrahmanyam Swagat S.rath Mineral Processing Department CSIR-Institute of Minerals and Materials TechnologyBhubaneswar 751013India R&D Centre National Mineral Development Corporation LimitedHyderabad 500028India

With gradually diminishing Fe grade in tandem with the ever-increasing demand for high-grade iron ores,iron ore industries are now focusing on the beneficiation of low-grade iron ore fines,mainly considered ***,the scarcity of water at many of the mines’sites and the new water conservation policies of the governments have necessitated research on suitable dry beneficiation *** this context,an effort has been made to evaluate the efficacy of a dry classification unit,such as the VSK separator,in upgrading the iron values of two low-grade Indian iron ore fines,named Sample 1 and Sample *** mineralogical studies,involving scanning electron microscopy and X-ray diffraction,suggest that Sample 1 is a low-grade blue dust sample(51.2wt%Fe)containing hematite and quartz as the major minerals,while Sample 2(53.3wt%Fe)shows the presence of goethite in addition to hematite and *** experiments,carried out using Box-Benkhen statistical design,indicate that blower speed,followed by feed rate,is the most influencing operating parameter in obtaining a good product in the VSK *** optimum levels of the operating factors,a fines product with~55wt%Fe at a yield of~40%can be obtained from Sample 1,while Sample 2 can be upgraded to~56wt%Fe at a yield of~85%.The results suggest that the VSK separator can be employed as an efficient intermediate unit operation in a processing circuit to upgrade the iron contents of iron ore fines.

关键词： iron ore fines dry beneficiation VSK separator Box–Behnken design

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Pitting corrosion initiated by SiO_(2)-MnO-Cr_(2)O_(3)-Al_(2)O_(3)-based inclusions in a 304 stainless steel

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Journal of Iron and Steel research International 2024年第9期31卷 2281-2293页

作者： Jin-zhen Hu Shi Li Ji Zhang Ying ren Li-feng Zhang School of Metallurgical and Ecological Engineering University of Science and Technology Beijing(USTB)Beijing100083China School of Mechanical Engineering Yanshan UniversityQinhuangdao066004HebeiChina Stainless Steel R&D Center of Central R&D Institute Baoshan Iron and Steel Co.Ltd.Shanghai201900China School of Mechanical and Materials Engineering North China University of TechnologyBeijing100144China

The influence of the aluminum content on the pitting corrosion of a 304 stainless steel by a Cl−solution was *** number,area,and composition of non-metallic inclusions were modified by the addition of aluminum in the steel,which was responsible for the variation of the corrosion degree of the 304 stainless *** detection,corrosion test,electrochemical test,thermodynamic calculation,and first-principles calculation were performed to evaluate the pitting corrosion of the stainless *** initiation of the pitting corrosion by three types of inclusions,including(Mn,Si,Cr,S)O,(Mn,Al,Cr)O,and Al_(2)O_(3)were in-situ *** corroding for 880 min,the corrosion index of(Mn,Si,Cr,S)O,(Mn,Al,Cr)O,and Al_(2)O_(3)was 0.38%,0.02%,and 0.00%min−1,*** the increase in aluminum content in the steel,the pitting potential of the stainless steel was 0.131,0.304,and 0.338 V,respectively,indicating that a higher aluminum content in the steel was beneficial to improving the pitting corrosion resistance of the 304 stainless steel.

关键词： Pitting corrosion 304 stainless steel Non-metallic inclusion First-principles calculation Galvanic corrosion

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Built-in electric field induced by defected carbons adjacent to graphitic nitrogen valley for efficient oxygen reduction reaction and zinc-air batteries

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Journal of Energy Chemistry 2025年第4期103卷 813-825页

作者： Na Li Tingting Ma Huihui Wang Jiayi Li dingrong Qiu Zhen Meng Jiangdu Huang Lijun Sui Faming Han Huidan Lu Yongping Liu Sundaram Chandrasekaran Guangxi Key Laboratory of Electrochemical and Magneto-Chemical Functional Materials College of Chemistry and Bioengineering Guilin University of Technology Guangxi Colleges and Universities Key Laboratory of Surface and Interface Electrochemistry College of Chemistry and Bioengineering Guilin University of Technology Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials Institute of New Energy for Vehicles School of Materials Science and Engineering Tongji University

rational design of defected carbons adjacent to nitrogen（N） dopants is a fascinating but challenging approach for enhancing the catalytic performance of N-doped ***,the combined effect of heteroatom doping and defect engineering can efficiently increase the oxygen reduction reaction（Orr） ability of inactive carbons through charge ***,we report that an enhanced built-in electric field caused by the combined effect of N-doping and carbon defects in the twodimensional（2d） mesoporous N-doped carbon nano flakes（NCNF） is a promising technique for improving Orr *** a result,the NCNF exhibits more promising Orr activity than Pt/C and similar performance with reported robust *** experimental and theoretical investigations suggest that topologically defected carbon adjacent to the graphitic valley nitrogen is a real active site,rendering optimal energy for the adsorption of Orr intermediates and lowering the total energy barrier for ***,NCNF-based Zn-air batteries exhibited an excellent power density and specific capacity of ～121.10 mW cm-2and ～679.86 mA h gZn-1,*** study not only offers new insights into defected carbons with graphitic valley N for Orr but also proposes novel catalyst design principles and provides a solid grasp of the built-in electric field effect on the Orr performance of defective catalysts.

关键词： Built-in electric field defective carbon Graphitic valley nitrogen-doped carbon defects Oxygen reduction reaction Zn-air batteries

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