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Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning

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Journal of Energy Chemistry 2025年第3期102卷 52-62页

作者： Xueying Yuan Xiupeng Chen Yuanxin Zhou Zhiao Yu Xian Kong South China Advanced Institute for Soft Matter Science and Technology School of Emergent Soft MatterSouth China University of TechnologyGuangzhou 510640GuangdongChina Department of Chemical Engineering Stanford UniversityStanfordCA 94305USA Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices South China University of TechnologyGuangzhou 510640GuangdongChina

Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal *** recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still *** investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single *** employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte *** fluorination levels enhance FDEE stability but decrease *** symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic *** with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte *** primarily depends on lithium-anion dissociation or *** findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and *** work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.

关键词： Electrolyte engineering Fluoroether solvent Molecular simulation Machine learning

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Controllable synthesis and structure-activity relationship of Ni doping in SmCrO3 for improved magnetic and dielectric properties

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International Journal of Minerals, Metallurgy and Materials 2025年 1-11页

作者： Huang, Wenjie Li, Rui Zhang, Ruoxuan Cui, Yimin Wang, Rongming Beijing Key Laboratory for Magneto–Photoelectrical Composite and Interface Science State Key Laboratory for Advanced Metals and Materials School of Mathematics and Physics University of Science and Technology Beijing Beijing100083 China School of Physics Beihang University Beijing100191 China

Doping small amounts at the A-site or B-site of SmCrO3 ceramics is a promising approach for modifying their microstructure, as well as their magnetic and dielectric properties. In this study, polycrystalline ceramics of Sm1−xNixCrO3 (x = 0, 0.05, and 0.20) and SmCr1−yNiyO3 (y = 0.05 and 0.20) were synthesized via a conventional solid-state reaction. X-ray diffraction validated that all the doped ceramics maintained an orthorhombic crystalline structure consistent with the Pbnm space group. Furthermore, X-ray photoelectron spectroscopy demonstrated the presence of Ni2+ ions in the doped specimens. Notably, doping resulted in significant enhancement of low-temperature magnetic properties, particularly in samples doped at the A-site, such as Sm0.80Ni0.20CrO3. Compared with the pristine sample, the maximum magnetization of Sm0.80Ni0.20CrO3 increased by approximately 60.9% and 93.5% in the zero-field cooling and field-cooling modes, respectively, in an external magnetic field of 100 Oe. Furthermore, the dielectric constants of the Ni-doped ceramics initially exceeded that of the pristine sample as the temperature increased. At equivalent doping ratios, A-site doping demonstrated superior performance over B-site doping, including higher magnetization, lower dielectric loss, and enhanced electrical quality factors. © University of science and technology Beijing 2025.

关键词： Dielectric properties of solids

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Promoting effect of d-band center and in-situ precipitation strategy on sulfur evolution reaction

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Journal of Energy Chemistry 2025年第5期104卷 740-748页

作者： Jun Pu Yun Tan Jiasen Yin Zihan Shen Shoujie Liu Kai Zhang Lei Zhou Yagang Yao Key Laboratory of Functional Molecular Solids Ministry of Education Anhui Provincial Engineering Laboratory for New-Energy Vehicle Battery Energy-Storage Materials College of Chemistry and Materials Science Anhui Normal University National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences Jiangsu Key Laboratory of Artificial Functional Materials Collaborative Innovation Center of Advanced Microstructures Nanjing University State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences School of Materials Science and Engineering Anhui University School of Energy and Power Engineering Jiangsu University Department of Electrical Engineering Eindhoven University of Technology

The slow conversion of polyphase in lithium-sulfur （Li-S） batteries not only intensifies the shuttle effect of lithium polysulfides （LiPSs）,but also causes the continuous accumulation of inactive sulfur species,resulting in rapid capacity attenuation and sluggish dynamic ***,the promoting effect of atomic interface stress on sulfur reaction was investigated via CoFe-CoFe2O4heterogeneous nanosheets with a cavity *** strain force induced by the in-situ precipitation of Co Fe bimetallic alloy in oxide matrix increased the d-band center,which was conducive to the interaction between catalyst and Li *** sulfur cathode based on this two-dimensional （2D） nanosheet design showed an extremely high capacity of 751 mAh g-1at 4 *** with a sulfur loading of 5.55 mg cm-2,its area capacity was still as high as 7.15 mAh ***,the enhanced stability greatly improved the practical potential of Li-S batteries.

关键词： 2D nanosheets D-band center In-situ precipitation Li-S batteries Strain effect

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Rapid prediction of effective absorption bandwidth in PEEK/CF additive manufacturing metastructure via interpretable machine learning

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Journal of Materials science & technology 2025年 239卷 307-319页

作者： Shuailong Gao Huaiyu Dong Yuhui Zhang Yingjian Sun Chen Yu Zhichen Wang Haofeng Zhang Yixing Huang Ying Li Beijing Key Laboratory of Lightweight Multi-functional Composite Materials and Structures Institute of Advanced Structure Technology Beijing Institute of Technology Beijing 100081 China

The development of machine learning has provided a new perspective for the design of electromagnetic metastructures, particularly in the rapid design of key performance metrics such as effective absorption bandwidth. Traditional methods, grounded in electromagnetic theory and empirical approaches, often lacked sufficient flexibility and adaptability. In this work, three types of machine learning models were developed to establish the relationship between effective absorption bandwidth and structural parameters. The results indicated that the random forest model achieved the most accurate and efficient design for this task. Then, the additive manufacturing optimal metastructure obtained using this approach outperformed existing designs in terms of both effective absorption bandwidth and reflectivity, while also exhibiting superior radar stealth performance and mechanical load-bearing capacity. Furthermore, through interpretable machine learning and data analysis, the intrinsic mechanisms underlying the relationship between effective absorption bandwidth and structural parameters were revealed. Overall, this work introduced a novel approach to metastructure design and enhanced the understanding of the relationship between structural parameters and electromagnetic properties, providing a key foundation for future design.

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Impact of Hard Segment Structures on Fatigue Threshold of Casting Polyurethane Using Cutting Method

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Chinese Journal of Polymer science 2025年第2期43卷 303-315页

作者： Guang-Zhi Jin Le-Hang Chen Yu-Zhen Gong Peng Li Run-Guo Wang Fan-Zhu Li Yong-Lai Lu State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing100029China Engineering Research Center of Elastomer Materials Energy Conservation and Resources Ministry of EducationBeijing100029China Key Laboratory of Carbon Fiber and Functional polymers Beijing University of Chemical TechnologyBeijing100029China Center of Advanced Elastomer Materials College of Material Science and EngineeringBeijing University of Chemical TechnologyBeijing100029China

The fatigue resistance of casting polyurethane(CPU)is crucial in various sectors,such as construction,healthcare,and the automotive *** its importance,no studies have reported on the fatigue threshold of *** study employed an advanced Intrinsic Strength Analyzer(ISA)to evaluate the fatigue threshold of CPUs,systematically exploring the effects of three types of isocyanates(PPDI,NDI,TDI)that contribute to hard segment structures based on the cutting *** multiple advanced characterization techniques(XRD,TEM,DSC,AFM),the results indicate that PPDI-based polyurethane exhibits the highest fatigue threshold(182.89 J/m^(2))due to a highest phase separation and a densely packed spherulitic structure,although the hydrogen bonding degree is the lowest(48.3%).Conversely,NDI-based polyurethane,despite having the high hydrogen bonding degree(53.6%),exhibits moderate fatigue performance(122.52 J/m^(2)),likely due to a more scattered ***-based polyurethane,with the highest hydrogen bonding degree(59.1%)but absence of spherulitic structure,shows the lowest fatigue threshold(46.43 J/m^(2)).Compared to common rubbers(NR,NBR,EPDM,BR),the superior fatigue performance of CPU is attributed to its well-organized microstructure,polyurethane possesses a higher fatigue threshold due to its high phase separation degree and orderly and dense spherulitic structure which enhances energy dissipation and reduces crack propagation.

关键词： Casting polyurethane Fatigue threshold Cutting method Hard segment structures Materials characterization

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A non-fluorinated liquid-like membrane with excellent anti-scaling performance for membrane distillation

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Chinese Chemical Letters 2025年第1期36卷 521-528页

作者： Jianwen Zhao Shuai Wang Shanshan Zhao Liwei Chen Fangang Meng Xuelin Tian State Key Laboratory of Optoelectronic Materials and Technologies School of Materials Science and EngineeringSun Yat-sen UniversityGuangzhou 510006China Key Laboratory for Polymeric Composite&Functional Materials of Ministry of Education Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable DevicesSun Yat-sen UniversityGuangzhou 510006China Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology School of Environmental Science and EngineeringSun Yat-sen UniversityGuangzhou 510006China

Membrane distillation(MD)has gained extensive attention for treating highly saline ***,membrane scaling during the MD process has hindered the rapid development of this *** approaches to mitigate scaling in membrane distillation focus primarily on achieving enhanced hydrophobicity and even superhydrophobicity via utilizing fluorinated fibrous membrane or introducing perfluorosilane *** the environmental hazards posed by fluorinated compounds,it is highly desirable to develop non-fluorinated membranes with enhanced anti-scaling properties for effective membrane *** this study,we present a non-fluorinated liquid-like MD membrane with exceptional anti-scaling *** membrane was facilely fabricated by grafting linear polydimethylsiloxane(LPDMS)onto a hydrophilic polyether sulfone(PES)membrane pre-coated with the intermediate layers of polydopamine and silica(denoted as LPDMS-PES).Remarkably,LPDMS-PES manifested a drastically improved scaling resistance in continuous MD tests than its perfluorinated counterpart,i.e.,1H,1H,2H,2H-perfluorooctyltrichlorosilane-modified PES membrane(PFOS-PES),in both heterogeneous nucleation-dominated and crystal deposition-dominated scaling processes,despite the latter having a smaller surface ***-PES demonstrated a reduction of crystal accumulation of approximately 85%for Na Cl and 73%for Ca SO_(4) in the heterogeneous nucleation-dominated scaling process compared to ***,in the crystal deposition-dominated scaling process LPDMS-PES exhibited a reduction of about 70%in scale *** results explicitly evidenced the great potential of the liquid-like membrane to minimize scaling in membrane distillation by inhibiting both scale nucleation and adhesion onto the *** believe the findings of this study have important implications for the design of high-performance MD membranes,particularly in the quest for environmentally susta

关键词： Surface modification Liquid-like membranes Anti-scaling Non-fluorinated Direct contact membrane distillation

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Structure-phase transformation of bismuth oxide to BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder heterojunctions for efficient photocatalytic removal of antibiotic

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Journal of Environmental sciences 2025年第3期149卷 149-163页

作者： Man Yang Zhenzhen Shi Shaodong Sun Bian Yang Jie Cui Jianing Li Daqin Yun Nian Lei Engineering Research Center of Conducting Materials and Composite Technology Ministry of EducationShaanxi Engineering Research Center of Metal-Based Heterogeneous Materials and Advanced Manufacturing TechnologyShaanxi Province Key Laboratory for Electrical Materials and Infiltration TechnologySchool of Materials Science and EngineeringXi’an University of TechnologyXi’an 710048China College of Energy Xiamen UniversityXiamen 361005China Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Developing heterojunction photocatalyst with well-matched interfaces andmultiple charge transfer paths is vital to boost carrier separation efficiency for photocatalytic antibiotics removal,but still remains a great *** present work,a new strategy of chloride anion intercalation in Bi_(2)O_(3)via one-pot hydrothermal process is *** as-prepared Ta-BiOCl/Bi_(24)O_(31)Cl_(10)(TBB)heterojunctions are featured with Ta-Bi_(24)O_(31)Cl_(10)and Ta-BiOCl lined shoulder-by-shouleder via semi-coherent *** this TBB heterojunctions,the well-matched semi-coherent interfaces and shoulder-by-shoulder structures provide fast electron transfer andmultiple transfer paths,respectively,leading to enhanced visible light response and improved photogenerated charge ***,a type-II heterojunction for photocharge separation has been obtained,in which photogenerated electrons are drove from the CB(conduction band)of Ta-Bi_(24)O_(31)Cl_(10)to the both of bilateral empty CB of Ta-BiOCl and gathered on the CB of Ta-BiOCl,while the photogenerated holes are left on the VB(valence band)of Ta-Bi_(24)O_(31)Cl_(10),effectively hindering the recombination of photogenerated electron-hole ***,the separated electrons can effectively activate dissolved oxygen for the generation of reactive oxygen species(·O_(2)^(−)).Such TBB heterojunctions exhibit remarkably superior photocatalytic degradation activity for tetracycline hydrochloride(TCH)solution to Bi_(2)O_(3),Ta-BiOCl and Ta-Bi_(24)O_(31)Cl_(10).This work not only proposes a Ta-BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder micro-ribbon architectures with semi-coherent interfaces and successive type-Ⅱheterojunction for highly efficient photocatalytic activity,but offers a new insight into the design of highly efficient heterojunction through phasestructure synergistic transformation strategy.

关键词： Heterojunction Bismuth oxide Charge separation/transfer Photocatalytic degradation Catalytic mechanism

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Cocktail Effects in Boosting the Interfacial Ionic Conduction of the Garnet Solid-State Battery

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ACS Applied Materials and Interfaces 2025年第19期17卷 28103-28114页

作者： Wang, Zhipeng Peng, Jiaoli Duan, Renjie Gong, Wei Song, Hongquan Yu, Mingpeng Center for Green Innovation Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science School of Mathematics and Physics University of Science and Technology Beijing Beijing100083 China Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science School of Mathematics and Physics University of Science and Technology Beijing Beijing100083 China Faculty of Engineering Shinshu University 4-17-1 Wakasato Nagano-shi380-8553 Japan College of Physics and Telecommunication Engineering Zhoukou Normal University Zhoukou466001 China

The garnet-type Li7La3Zr2O12 electrolyte has gained a lot of attention due to its nonflammability, high ionic conductivity, and thermodynamic stability against lithium anodes. However, the large-scale application of solid garnet electrolytes is restricted by high interfacial resistance due to the poor wettability of metallic lithium and interfacial voids caused by sluggish lithium-ion transport during plating/stripping. Herein, we propose a three-dimensional (3D) composite lithium anode with high ionic and electronic conductivity by introducing a small amount of carbonized ZIF-8 powder into molten lithium, achieving compact contact with remarkably low interfacial resistance of 15.2 Ω cm2 due to the decreased surface tension of molten lithium. Aided by DFT calculations, we are able to confirm that the reaction products of Li3N, Li2O, Li−Zn alloy, and LiC6 have much lower interfacial formation energies with garnet electrolytes compared to that of the pure lithium anode. The lithiophobic Li3N and Li2O could impede lithium dendrite growth, provide rapid ionic transport, and thus prevent garnet reduction. In addition, the lithiophilic Li−Zn alloy and LiC6 accelerate lithium-ion migration, preventing the formation of voids at the interface. Thus, the so-called cocktail effects would occur to boost the electrochemical performance through synergistic interactions. The symmetric battery enabled with the composite lithium anode achieves an impressive CCD of 2.5 mA cm−2 and stable galvanostatic cycling for 350 h without short-circuiting at 0.5 mA cm−2. Moreover, the full cell paired with the LiFePO4 cathode delivers excellent cycling performance (LiFePO4, 86.2%@160th cycle@0.5 C). This article describes an integrated approach to develop safe and long-lasting solid-state batteries. © 2025 American Chemical Society.

关键词： Lithium-ion batteries

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Understanding the iodine electrochemical behaviors in aqueous zinc batteries

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Journal of Energy Chemistry 2025年第2期101卷 402-415,I0009页

作者： Xuefang Xie Xiaoxin Xu Shuquan Liang Guozhao Fang College of Physical Science and Technology Xinjiang UniversityUrumqi 830017XinjiangChina Xinjiang Key Laboratory of Solid State Physics and Devices Xinjiang UniversityUrumqi 830046XinjiangChina School of Materials Science&Engineering Key Laboratory of Electronic Packaging and Advanced Functional Materials of Hunan ProvinceCentral South UniversityChangsha 41003 HunanChina National Energy Metal Resources and New Materials Key Laboratory Central South UniversityChangsha 410083HunanChina

Iodine is widely used in aqueous zinc batteries(ZBs)due to its abundant resources,low cost,and active redox *** addition to the active material in zinc-iodine batteries,iodine also plays an important role in other ZBs,such as regulating the electrochemical behavior of zinc ions,promoting the reaction kinetic and reversibility of other redox pairs,catalytic behaviors related to iodine reactions,coupling with other halogen ions,shuttle behaviors of polyiodides,***,there is currently a lack of comprehensive discussion on these ***,this review provides a comprehensive overview of the electrochemical behaviors of iodide in the aqueous *** effect of iodine ions on the Zn^(2+)desolvation behaviors and the interfacial behaviors of Zn anode was *** redox pairs boosting other redox pairs,such as MnO_(2)/Mn^(2+)redox pair and vanadium redox pair to obtain high reversibility and capacity was also ***,the catalytic behaviors related to iodine reactions in aqueous ZBs,synergistic reaction with other halogen ions and suppression of shuttle behaviors for high performance zinc-iodine batteries were systematically ***,future prospects for designing effective iodine electrochemical behaviors with practicability are proposed,which will provide scientific guidance for the practical application of iodine-related aqueous ZBs.

关键词： lodide ion Redox pairs Catalytic behavior Shuttle effect Zinc batteries

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Effect of fiber breakage defect and waviness defect on compressive fatigue behavior and damage evolution of 3D multiaxial braided composites

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Chinese Journal of Aeronautics 2025年第2期38卷 491-504页

作者： Yan SUN Yifan ZHANG Tao LIU Yunjuan JING Jun MA Yao LU Chan WANG Xinhai HE Xiaogang CHEN Wei FAN School of Textile Science and Engineering Xi’an Polytechnic UniversityXi’an 710048China Key Laboratory of Advanced Textile Composite Materials Ministry of EducationTiangong UniversityTianjin 300387China Shaanxi Yuanfeng Textile Technology Research Co.LTD. Xi’an 710038China Longi Green Energy Technology Co.LTD. Xi’an 710068China Department of Textile Engineering and Materials School of MaterialsThe University of ManchesterManchester M139PLUK Key Laboratory of Functional Textile Material and Product of Ministry of Education Xi’an Polytechnic UniversityXi’an 710048China

This paper reports the effects of fiber breakage defects and waviness defects on the compressive fatigue behavior and the progressive damage evolution process of 3D Multiaxial Braided composites (3DMBCs). Combined with finite element compression simulation and ultra-depth microscope, the internal defect content of composites with different braiding angles was determined. The results demonstrate that the weakening effect of waviness and fiber breakage defects is greater than the strengthening effect of the braiding angle. This causes the fatigue resistance of 3DMBCs with the 31° braiding angle being better in both directions of 0° and 90°. The increase of 4° waviness and 10% fiber breakage defect results in the average fatigue life of composites being shortened by 48% and the energy consumption rate increased by 10% at 85% stress level in 90° compression direction. The alteration in loading direction modifies the included angle corresponding to the stress component. The stress component parallel to the fiber direction under compressive fatigue load leads to interfacial debonding in the composites, whereas the stress component perpendicular to the fiber direction results in pronounced shear failure.

关键词： Three-dimensional reinforcement Defects Compression fatigue behavior Mechanical properties Crack propagation Numerical analysis

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