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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Historical, Contemporary, and Future Perspectives on Fuel Qualification

Historical, Contemporary, and Future Perspectives on Fuel Qu...

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2024 Annual Conference on Transactions of the American Nuclear Society, ANS 2024

作者： Mika, Mitch Aitkaliyeva, Assel University of Florida Department of Materials Science Nuclear Engineering Program GainesvilleFL United States

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Enhanced reversible hydrogen storage properties of wrinkled graphene microflowers confined LiBH_(4) system with high volumetric hydrogen storage capacity

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materials Reports(Energy) 2024年第1期4卷 79-88页

作者： Zhenglong Li Kaicheng Xian Hao Chen Mingxia Gao Shanqing Qu Meihong Wu Yaxiong Yang Wenping Sun Chao Gao Yongfeng Liu Xin Zhang Hongge Pan Institute of Science and Technology for New Energy Xi'an Technological UniversityXi'an710021PR China State Key Laboratory of Silicon and Advanced Semiconductor Materials Key Laboratory of Advanced Materials and Applications for Batteries of Zhejiang ProvinceSchool of Materials Science and EngineeringZhejiang UniversityHangzhou310027PR China Department of Polymer Science and Engineering MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationZhejiang UniversityHangzhou310027PR China

LiBH_(4)with high hydrogen storage density,is regarded as one of the most promising hydrogen storage ***,it suffers from high dehydrogenation temperature and poor reversibility for practical *** is effective in achieving low dehydrogenation temperature and favorable ***,graphene can serve as supporting materials for LiBH_(4)catalysts and also destabilize LiBH_(4)via interfacial ***,graphene has never been used alone as a frame material for nanoconfining LiBH_(4).In this study,graphene microflowers with large pore volumes were prepared and used as nanoconfinement framework material for LiBH_(4),and the nanoconfinement effect of graphene was *** loading 70 wt%of LiBH_(4) and mechanically compressed at 350 MPa,8.0 wt% of H2 can be released within 100 min at 320C,corresponding to the highest volumetric hydrogen storage density of 94.9 g H2 L^(-1)ever *** to the nanoconfinement of graphene,the rate-limiting step of dehydrogenation of nanoconfined LiBH_(4) was changed and its apparent activation energy of the dehydrogenation(107.3 kJ mol^(-1))was 42%lower than that of pure LiBH_(4).Moreover,the formation of the intermediate Li_(2)B_(12)H_(12) was effectively inhibited,and the stable nanoconfined structure enhanced the reversibility of LiBH_(4).This work widens the understanding of graphene's nanoconfinement effect and provides new insights for developing high-density hydrogen storage materials.

关键词： Hydrogen storage LiBH_(4) Nanoconfinement Graphene High capacity

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Application of a Self-Assembly Sensing Layer to Grating Sensor Cabinets for Biomedical Sensing of Rheumatoid Arthritis Antigen-Antibodies

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IEEE Sensors Journal 2024年第7期24卷 10039-10047页

作者： Wen, Hsin-Yi Hsu, Hsiang-Cheng Feng, Wen-Kai Jhan, Kai-Siang Yeh, Yao-Tsung Chiang, Chia-Chin National Kaohsiung University of Science and Technology Department of Chemical and Materials Engineering Kaohsiung80778 Taiwan National Kaohsiung University of Science and Technology College of Maritime Department of Ph.D. Program in Maritime Science and Technology Kaohsiung807618 Taiwan National Kaohsiung University of Science and Technology Department of Mechanical Engineering Kaohsiung80778 Taiwan Fooyin University Department of Medical Laboratory Science and Biotechnology Kaohsiung83102 Taiwan

In this article, we harnessed biomedical applications in laser-assisted etching long-period fiber gratings (LLPFGs) sensors, subsequently deploying them within the realm of biomedical applications. The primary aim of this study was to devise a sensitive method for the detection of antigen-antibodies associated with rheumatoid arthritis (RA) using LLPFGs. Sensing the antigen binding took place on the surface of the optical fiber through a self-assembling process. Given the inherent limitations of conventional rheumatoid factor (RF) testing in terms of specificity, we introduced an innovative serum-based approach geared toward the identification of anti-cyclic citrullinated peptide (Anti-CCP) antibodies. This method exhibited an impressive diagnostic accuracy rate of approximately 80% for RA cases, coupled with an exceptional specificity level of 98% for individuals without RA. The incorporation of LLPFGs in the detection of RA antigen-antibodies presents a highly promising avenue for enhancing the precision and reliability of RA diagnosis. Furthermore, this research aligns closely with the United Nations Sustainable Development Goal (SDG)3, which strives to promote well-being across all age groups and advance sustainable development by addressing health-related challenges, including the accurate diagnosis of diseases like RA. © 2023 IEEE.

关键词： Antibodies

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Surface phase diagram of CsSnI3 from first-principles calculations

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Physical Review materials 2024年第9期8卷 093401页

作者： Kejia Li Chadawan Khamdang Mengen Wang Department of Electrical and Computer Engineering Materials Science and Engineering Program

CsSnI3 is widely studied as an environmentally friendly Pb-free perovskite material for optoelectronic device applications. To further improve material and device performance, it is important to understand the surface structures of CsSnI3. We generate surface structures with various stoichiometries, perform density functional theory calculations to create phase diagrams of the CsSnI3 (001), (110), and (100) surfaces, and determine the most stable surfaces under a wide range of Cs, Sn, and I chemical potentials. Under I-rich conditions, surfaces with Cs vacancies are stable, which lead to partially occupied surface states above the valence band maximum. Under I-poor conditions, we find the stoichiometric (100) surface to be stable under a wide region of the phase diagram, which does not have any surface states and can contribute to long charge-carrier lifetimes. Consequently, the I-poor (Sn-rich) conditions will be more beneficial to improve the device performance.

关键词： Electronic structure Surface reconstruction Surface states Perovskites Semiconductors Density functional theory

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Smartly tuning supramolecular chirality in polymer gels via photoexcitation-induced cooperative self-assembly

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science China Chemistry 2025年第3期68卷 1126-1135页

作者： Bingbing Yue Yulong Shi Fan Yang Danfeng Ye Jian Jin Pilan Zhang Shen Song Yifei Xu Hui Lin Shihui Zhu Liangliang Zhu School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200438China College of Material Science and Chemical Engineering Ningbo University of TechnologyNingbo 315211China Shanghai Depeac Biotechnology Co. Ltd.Shanghai 201900China Burn and Plastic Surgery Department Children’s Medical Center Affiliated to Shanghai Jiao Tong University School of MedicineShanghai 200120China

Although supramolecular chirality tuning is prosperous in systems with small molecular building blocks,these systems lack structural strength and have limited practical ***,polymer systems do not exhibit these drawbacks but suffer from topological chain entanglement,which often leads to large dynamic obstacles and therefore limits the tunability of supramolecular ***,we report that by manipulating stoichiometry and employing light to alter the H-bond crosslinking between a photoexcitation-induced aggregatable molecule and high molecular weight poly(L-lactic acids),supramolecular chirality tuning of the polymer gel systems can be achieved in different ways through a cooperative ***,the Cotton effects of the examined systems can be negatively tuned by varying their stoichiometry,while positive tuning can be realized by *** deexcitation,negative Cotton effect tuning occurs again spontaneously in some *** supramolecular chirality tuning is accompanied by rheological property tuning,demonstrating that our strategy can overcome polymer chain entanglement *** proposed strategy inspires further works on the precise control of polymer chirality and,hence,development of asymmetric materials with changeable optical activity and modulus.

关键词： supramolecular chirality polymer gels phototuning self-assembly rheological property

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Rheology of bidisperse non-Brownian suspensions

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Physical Review E 2024年第3期110卷 034901页

作者： Abhinendra Singh Christopher Ness Abhishek K. Sharma Juan J. de Pablo Heinrich M. Jaeger Department of Macromolecular Science and Engineering James Franck Institute Pritzker School of Molecular Engineering School of Engineering Materials Science Division Department of Physics The

We study the rheology of bidisperse non-Brownian suspensions using particle-based simulation, mapping the viscosity as a function of the size ratio of the species, their relative abundance, and the overall solid content. The variation of the viscosity with applied stress exhibits shear-thickening phenomenology irrespective of composition, though the stress-dependent limiting solids fraction governing the viscosity and its divergence point are nonmonotonic in the mixing ratio. Contact force data demonstrate an asymmetric exchange in the dominant stress contribution from large-large to small-small particle contacts as the mixing ratio of the species evolves. Combining a prior model for shear thickening with one for composition-dependent jamming, we obtain a full description of the rheology of bidisperse non-Brownian suspensions capable of predicting effects such as the viscosity reduction observed upon adding small particles to a suspension of large particles.

关键词： Granular flows Granular packing Jamming Rheology Shear flows Non-Newtonian fluids Polydisperse systems Suspensions Rheological properties Shear thickening Molecular dynamics

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Design of Flexible Piezoelectric Nanocomposite for Energy Harvesters:A Review

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Energy Material Advances 2023年第1期4卷 377-392页

作者： Fu Lv Zijian Hong Zeeshan Ahmad Hanying Li Yongjun Wu Yuhui Huang School of Materials Science and Engineering Zhejiang UniversityHangzhouZhejiang 310027China State Key Laboratory of Silicon and Advanced Semiconductor Materials Zhejiang UniversityHangzhouZhejiang 310027China Department of Mechanical Engineering Texas Tech UniversityLubbockTXUSA MOE Key Laboratory of Macromolecular Synthesis and Functionalization Department of Polymer Science and EngineeringZhejiang UniversityHangzhouZhejiang 310027China

Piezoelectric materials that can effectively convert natural mechanical energy into electrical energy without time and space constraints have been widely applied for energy harvesting and *** piezocomposites with high piezoelectricity and flexibility have shown great promise for renewable electric energy generation that can power implantable and wearable *** minireview aims to summarize the recent progress of the piezocomposites with different composite structures,as well as the role of the theoretical understandings and designs in the development of new piezoelectric nanogenerator ***,the most common composite structural types(0-3,1-3,and 3-3)have been discussed *** strategies for high output performance of piezocomposites are also proposed on the basis of current experimental and simulation ***,the review concludes with perspectives on the future design of flexible piezoelectric nanocomposites for energy harvesters.

关键词： composite piezoelectric harvesting

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Optimized CeO_(2) Nanowires with Rich Surface Oxygen Vacancies Enable Fast Li-Ion Conduction in Composite Polymer Electrolytes

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Energy & Environmental materials 2023年第1期6卷 218-223页

作者： Lu Gao Nan Wu Nanping Deng Zhenchao Li Jianxin Li Yong Che Bowen Cheng Weimin Kang Ruiping Liu Yutao Li State Key Laboratory of Separation Membranes and Membrane Processes/National Center for International Joint Research on Separation Membranes School of Textile Science and EngineeringTiangong UniversityTianjin 300387China Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinAustin TX 78712USA Department of Materials of Science and Engineering China University of Mining and Technology(Beijing)Beijing 100083China Enpower Energy Corp. Beijing 102600China

Low-cost and flexible solid polymer electrolytes are promising in all-solid-state Li-metal batteries with high energy density and ***,both the low room-temperature ionic conductivities and the small Li^(+)transference number of these electrolytes significantly increase the internal resistance and overpotential of the ***,we introduce Gd-doped CeO_(2) nanowires with large surface area and rich surface oxygen vacancies to the polymer electrolyte to increase the interaction between Gd-doped CeO_(2) nanowires and polymer electrolytes,which promotes the Li-salt dissociation and increases the concentration of mobile Li ions in the composite polymer *** optimized composite polymer electrolyte has a high Li-ion conductivity of 5×10^(-4)4 S cm^(-1) at 30℃ and a large Li+transference number of ***,the composite polymer electrolytes have excellent compatibility with the metallic lithium anode and high-voltage LiNi_(0.8)Mn _(0.1)Co_(0.1)O_(2)(NMC)cathode,providing the stable cycling of all-solid-state batteries at high current densities.

关键词： composite polymer electrolytes,Gd-doped CeO_(2)nanowires Li-ion conduction oxygen vacancies surface interaction

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Fiber Solar Cells from High Performances Towards Real Applications

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Advanced Fiber materials 2022年第6期4卷 1293-1303页

作者： Weijie Zhai Zhengfeng Zhu Xuemei Sun Huisheng Peng State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceLaboratory of Advanced MaterialsFudan UniversityShanghai 200438China

The evolution of electronic systems towards small,flexible,portable and human-centered forms drives the demand for onbody power supplies with lightweight and high *** solar cells that can be integrated into soft and lightweight textiles are considered as potential sustainable power sources for the next generation of wearable *** this end,they have been extensively investigated in the past decade aiming to improve their photovoltaic performances,but there is still a big gap between the high-performance devices and real ***,the key advances of configurations,fabrications and performances of fiber solar cells are highlighted and *** on the current progress,the latest ideas with regard to the remaining challenges and opportunities beyond the reach of the previous studies are presented.

关键词： Flexible Fiber Solar cell Power textile

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