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arXiv 2024年

作者： Sirote-Katz, Chaviva Palti, Ofri Spiro, Naomi Kálmán, Tamás Shokef, Yair Department of Biomedical Engineering Tel Aviv University Tel Aviv69978 Israel The Future Scientists Center Alpha Program Tel Aviv Youth University Tel Aviv69978 Israel University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Mathematics Institute of Science Tokyo H-214 2-12-1 Ookayama Tokyo Meguro-ku152-8551 Japan Hiroshima University Higashi-Hiroshima Hiroshima739-8526 Japan School of Mechanical Engineering Tel Aviv University Tel Aviv69978 Israel Center for Computational Molecular and Materials Science Tel Aviv University Tel Aviv69978 Israel Center for Physics and Chemistry of Living Systems Tel Aviv University Tel Aviv69978 Israel

Combinatorial mechanical metamaterials are made of anisotropic, flexible blocks, such that multiple metamaterials may be constructed using a single block type, and the system’s response strongly depends on the mutual orientations of the blocks within the lattice. We study a family of possible block types for the square, honeycomb, and cubic lattices. Blocks that are centrally symmetric induce holographic order, such that mechanical compatibility (meaning that blocks do not impede each other’s motion) implies bulk-boundary coupling. With them, one can design a compatible metamaterial that will deform in any desired texture only on part of its boundary. With blocks that break holographic order, we demonstrate how to design the deformation texture on the entire boundary. Correspondingly, the number of compatible holographic metamaterials scales exponentially with the boundary, while in non-holographic cases we show that it scales exponentially with the bulk. © 2024, CC BY.

关键词： Holography

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Elastic and Wearable Wire‐Shaped Lithium‐Ion Battery with High Electrochemical Performance†

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Angewandte Chemie 2014年第30期126卷

作者： Jing Ren Ye Zhang Wenyu Bai Xuli Chen Zhitao Zhang Xin Fang Wei Weng Yonggang Wang Huisheng Peng State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular Science and Laboratory of Advanced Materials Fudan University Shanghai 200438 (China) Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Institute of New Energy Fudan University Shanghai 200438 (China)

A stretchable wire‐shaped lithium‐ion battery is produced from two aligned multi‐walled carbon nanotube/lithium oxide composite yarns as the anode and cathode without extra current collectors and binders. The two composite yarns can be well paired to obtain a safe battery with superior electrochemical properties, such as energy densities of 27 Wh kg −1 or 17.7 mWh cm −3 and power densities of 880 W kg −1 or 0.56 W cm −3 , which are an order of magnitude higher than the densities reported for lithium thin‐film batteries. These wire‐shaped batteries are flexible and light, and 97 % of their capacity was maintained after 1000 bending cycles. They are also very elastic as they are based on a modified spring structure, and 84 % of the capacity was maintained after stretching for 200 cycles at a strain of 100 %. Furthermore, these novel wire‐shaped batteries have been woven into lightweight, flexible, and stretchable battery textiles, which reveals possible large‐scale applications.

关键词： Elektrochemie Kohlenstoffbasierte Materialien Lithiumionen‐Batterien Nanoröhren

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Machine learning assisted phase and size-controlled synthesis of iron oxides

arXiv

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arXiv 2023年

作者： Liu, Juejing Zhang, Zimeng Li, Xiaoxu Zong, Meirong Wang, Yining Wang, Suyun Chen, Ping Wan, Zaoyan Zhao, Yatong Liu, Lili Liang, Yangang Wang, Wei Wang, Zheming Wang, Shiren Guo, Xiaofeng Saldanha, Emily G. Rosso, Kevin M. Zhang, Xin Physical and Computational Sciences Directorate Pacific Northwest National Laboratory RichlandWA99354 United States Department of Chemistry Washington State University PullmanWA99164 United States Materials Science and Engineering Program Washington State University PullmanWA99164 United States Department of Industrial and Systems Engineering Texas A&M University College StationTX77843 United States Energy and Environment Directorate Pacific Northwest National Laboratory RichlandWA99354 United States National Security Directorate Pacific Northwest National Laboratory RichlandWA99354 United States

The controllable synthesis of iron oxides particles is a critical issue for materials science, energy storage, biomedical applications, environmental science, and earth science. However, synthesis of iron oxides with desired phase and size are still a time-consuming and trial-and-error process. This study presents solutions for two fundamental challenges in materials synthesis: predicting the outcome of a synthesis from specified reaction parameters and correlating sets of parameters to obtain products with desired outcomes. Four machine learning algorithms, including random forest, logistic regression, support vector machine, and k-nearest neighbor, were trained to predict the phase and particle size of iron oxide based on experimental conditions. Among the models, random forest exhibited the best performance, achieving 96% and 81% accuracy when predicting the phase and size of iron oxides in the test dataset. Premutation feature importance analysis shows that most models (except logistic regression) rely on known features such as precursor concentration, pH, and temperature to predict the phases from synthesis conditions. The robustness of the random forest models was further verified by comparing prediction and experimental results based on 24 randomly generated methods in additive and non-additive systems not included in the datasets. The predictions of product phase and particle size from the models are in good agreement with the experimental results. Additionally, a searching and ranking algorithm was developed to recommend potential synthesis parameters for obtaining iron oxide products with desired phase and particle size from previous studies in the dataset. This study lays the foundation for a closed-loop approach in materials synthesis and preparation, from suggesting potential reaction parameters from the dataset and predicting potential outcomes, through conducting experiments and analysis, to enriching the dataset. Copyright © 2023, The Authors. All ri

关键词： Particle size

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OPTIMADE, an API for exchanging materials data

arXiv

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arXiv 2021年

作者： Andersen, Casper W. Armiento, Rickard Blokhin, Evgeny Conduit, Gareth J. Dwaraknath, Shyam Evans, Matthew L. Fekete, Ádám Gopakumar, Abhijith Gražulis, Saulius Merkys, Andrius Mohamed, Fawzi Oses, Corey Pizzi, Giovanni Rignanese, Gian-Marco Scheidgen, Markus Talirz, Leopold Toher, Cormac Winston, Donald Aversa, Rossella Choudhary, Kamal Colinet, Pauline Curtarolo, Stefano Di Stefano, Davide Draxl, Claudia Er, Suleyman Esters, Marco Fornari, Marco Giantomassi, Matteo Govoni, Marco Hautier, Geoffroy Hegde, Vinay Horton, Matthew K. Huck, Patrick Huhs, Georg Hummelshøj, Jens Kariryaa, Ankit Kozinsky, Boris Kumbhar, Snehal Liu, Mohan Marzari, Nicola Morris, Andrew J. Mostofi, Arash A. Persson, Kristin A. Petretto, Guido Purcell, Thomas Ricci, Francesco Rose, Frisco Scheffler, Matthias Speckhard, Daniel Uhrin, Martin Vaitkus, Antanas Villars, Pierre Waroquiers, David Wolverton, Chris Wu, Michael Yang, Xiaoyu École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Materials Design and Informatics Unit Department of Physics Chemistry and Biology Linköping University Sweden Tilde Materials Informatics Straßmannstraße 25 Berlin10249 Germany Materials Platform for Data Science Sepapaja 6 Tallinn15551 Estonia Theory of Condensed Matter Group Cavendish Laboratory 19 J.J. Thomson Avenue CambridgeCB3 0HE United Kingdom Lawrence Berkeley Labs BerkeleyCA United States Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium Department of Physics King's College London London United Kingdom Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Institute of Biotechnology Life Science Center Vilnius University Saulétekio av. 7 VilniusLT-10257 Lithuania Institute of Computer Science Faculty of Mathematics and Informatics Vilnius University Naugarduko g. 24 VilniusLT-03225 Lithuania Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6 Berlin14195 Germany Center for Autonomous Materials Design Duke University DurhamNC27708 United States Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Humboldt-Universität zu Berlin Institut für Physik and IRIS Adlershof Berlin12489 Germany École Polytechnique Fédérale de Lausanne Sion1951 Switzerland Trieste34136 Italy Hermann-von-Helmholtz-Platz 1 Eggenstein-Leopoldshafen76344 Germany Materials Measurement Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Ansys 300 Rustat House 62 Clifton Rd CambridgeCB1 7EG United Kingdom De Zaale 20 Eindhoven5612 AJ Netherlands Department of Physics and Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Argonne National Laboratory LemontIL60439 United States Thayer School of Engineering Dartmouth College HanoverNH03755 United States Los AltosCA940

The Open Databases Integration for materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification. © 2021, CC BY.

关键词： Specifications

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Single-Molecule Conductance of Staffanes

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Angewandte Chemie 2024年第4期137卷

作者： Ashley E. Pimentel Lan D. Pham Dr. Veronica Carta Prof. Timothy A. Su Department of Chemistry University of California 92521 Riverside California USA Denotes co-first authorship Materials Science and Engineering Program University of California 92521 Riverside California USA

We report the first conductance measurements of [ n ]staffane (bicyclopentane) oligomers in single-molecule junctions. Our studies reveal two quantum transport characteristics unique to staffanes that emerge from their strained bicyclic structure. First, though staffanes are composed of weakly conjugated C−C σ -bonds, staffanes carry a shallower conductance decay value (β=0.84±0.02 n −1 ) than alkane chain analogs ( β =0.96±0.03 n −1 ) when measured with the scanning tunneling microscopy break junction (STM-BJ) technique. Staffanes are thus more conductive than other σ -bonded organic backbones reported in the literature on a per atom basis. Density functional theory (DFT) calculations suggest staffane backbones are more effective conduits for charge transport because their significant bicyclic ring strain destabilizes the HOMO-2 energy, aligning it more closely with the Fermi energy of gold electrodes as oligomer order increases. Second, the monostaffane is significantly lower conducting than expected. DFT calculations suggest that short monostaffanes sterically enforce insulating gauche interelectrode orientations over syn orientations; these steric effects are alleviated in longer staffanes. Moreover, we find that [2-5]staffane wires may accommodate axial mechanical strain by “rod-bending”. These findings show for the first time how bicyclic ring strain can enhance charge transmission in saturated molecular wires. These studies showcase the STM-BJ technique as a valuable tool for uncovering the stereoelectronic proclivities of molecules at material interfaces.

关键词： quantum transport single molecule electronics staffane molecular electronics strain

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Chapter green nanotechnology: Development of nanomaterials for environmental and energy applications

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ACS Symposium Series 2013年 1124卷 201-229页

作者： Han, Changseok Andersen, Joel Pillai, Suresh C. Fagan, Rachel Falaras, Polycarpos Byrne, J. Anthony Dunlop, Patrick S.M. Choi, Hyeok Jiang, Wenjun O'Shea, Kevin Dionysiou, Dionysios D. Environmental Engineering and Science Program University of Cincinnati Cincinnati OH 45221-0012 United States FOCAS Institute Dublin Institute of Technology Kevin St. Dublin 8 Ireland Division of Physical Chemistry Institute of Advanced Materials Physicochemical Processes Nanotechnology and Microsystems National Center for Scientific Research Demokritos 15310 Aghia Parakevi Attikis Athens Greece Nanotechnology and Integrated BioEngineering Centre School of Engineering University of Ulster Northern-Ireland BT37 0QB United Kingdom Department of Civil Engineering University of Texas at Arlington Arlington TX 76019-0308 United States Department of Chemistry and Biochemistry Florida International University University Park Miami FL 33199 United States Nireas-International Water Research Centre University of Cyprus 20537 Nicosia Cyprus

ISBN: (纸本)9780841227842

This book chapter discusses the syntheses of various nanomaterials, for green nanotechnology applications in detail. Special attention is given to the development of emerging areas, such as environmental as well as energy materials. Various approaches for preparing nanostructured photocatalysts, such as titanium dioxide, zinc oxide, iron oxide, and metal sulfides, different conventional methods and novel methods, including sol-gel methods, hydrothermal methods, microwave-assisted methods and sonochemical methods are introduced. The use of nanomaterials as photocatalysts, supporting materials for solar cells, and disinfectants is reported for environmental remediation and energy applications. Advanced applications of nanomaterials for water detoxification, air purification, and the inactivation of pathogenic microorganisms in water as well as dye-sensitized solar cells is also discussed. The enhancement of selectivity of photocatalysis, especially TiO2 systems, for the destruction of target contaminants in water is comprehensively presented. Finally, the role of reactive oxygen species (ROS), such as hydroxyl radical (•OH), superoxide anion radical (O2•-), singlet oxygen (1O2) and hydrogen peroxide (H2O2), in semiconductor photocatalysis is introduced and various experimental techniques to detect ROS are also discussed. © 2013 American Chemical Society.

关键词： Nanostructured materials

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Precise Modulation of Circularly Polarized Luminescence via Polymer Chiral Co-assembly and Contactless Dynamic Chiral Communication

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Angewandte Chemie 2024年第17期136卷

作者： Dr. Gong Zhang Yinglong Bao Haotian Ma Nianwei Wang Dr. Xiaoxiao Cheng Zixiang He Xiang Wang Dr. Tengfei Miao Prof. Wei Zhang State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Jiangsu Engineering Laboratory of Novel Functional Polymeric Materials Suzhou Key Laboratory of Macromolecular Design and Precision Synthesis College of Chemistry Chemical Engineering and Materials Science Soochow University Suzhou 215123 China Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials School of Chemistry and Chemical Engineering Huaiyin Normal University Huaian 223300 China Department School of Chemical and Environmental Engineering Anhui Polytechnic University Wuhu 241000 China

Circularly polarized luminescence (CPL) plays a pivotal role in cutting-edge display and information technologies. Currently achieving precise color control and dynamic signal regulation in CPL still remains challenging due to the elusory relationship between fluorescence and chirality. Inspired by the natural mechanisms governing color formation and chiral interaction, we proposed an addition-subtraction principle theory to address this issue. Three fluorene-based polymers synthesized by Suzuki polycondensation with different electron-deficient monomers exhibit similar structures and UV/Vis absorption, but distinct fluorescence emissions due to intramolecular charge transfer. Based on this, precise-color CPL-active films are obtained through quantitative supramolecular co-assembly directed by addition principle . Particularly, an ideal white-emitting CPL film (CIE coordinates: (0.33, 0.33)) is facilely fabricated with a high quantum yield of 80.8 % and a dissymmetry factor ( g lum ) of 1.4×10 −2 . Structural analysis reveals that the ordered stacking orientation favors higher g lum . Furthermore, to address the dynamically regulated challenge, the comparable subtraction principle is proposed, involving a contactless chiral communication between excited and ground states. The representative system consisting of as-prepared fluorene-based polymers and chirality-selective absorption azobenzene (Azo)-containing polymers is constructed, achieving CPL weakening, reversal, and enhancement. Finally, a switchable quick response code is realized based on trans - cis isomerization of Azo moiety.

关键词： Circularly polarized luminescence Supramolecular chirality Chiral assembly Chiral communication Polymer

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Reconfigurable Hyperbolic Polaritonics with Correlated Oxide Metasurfaces

Research Square

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Research Square 2021年

作者： Aghamiri, Neda Alsadat Hu, Guangwei Fali, Alireza Zhang, Zhen Li, Jiahan Balendhran, Sivacarendran Walia, Sumeet Sriram, Sharath Edgar, James H. Ramanathan, Shriram Alù, Andrea Abate, Yohannes Department of Physics and Astronomy University of Georgia AthensGA30602 United States Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States Department of Electrical and Computer Engineering National University of Singapore Kent Ridge Singapore117583 Singapore School of Materials Engineering Purdue University West LafayetteIN47907 United States Tim Taylor Department of Chemical Engineering Kansas State University ManhattanKN 66506 United States School of Physics University of Melbourne ParkvilleVIC3010 Australia School of Engineering RMIT University MelbourneVIC Australia Functional Materials and Microsystems Research Group Micro Nano Research Facility RMIT University MelbourneVIC Australia ARC Centre of Excellence for Transformative Meta-Optical Systems RMIT University MelbourneVIC Australia Physics Program Graduate Center City University of New York New YorkNY10016 United States

Polaritons enable subwavelength confinement and highly anisotropic flows of light over a wide spectral range, holding the promise for applications in modern nanophotonic and optoelectronic devices. However, to fully realize their practical application potential, facile methods enabling nanoscale active control of polaritons are needed. Here, we introduce a hybrid polaritonic-oxide heterostructure platform consisting of van der Waals crystals, such as hexagonal boron nitride (hBN) or alpha-phase molybdenum trioxide (α-MoO3), transferred on nanoscale oxygen vacancy patterns on the surface of prototypical correlated perovskite oxide SmNiO3 (SNO). Using a combination of scanning probe microscopy and infrared nanoimaging techniques, we demonstrate nanoscale real-time reconfigurability of complex hyperbolic phonon polaritons patterned at the nanoscale with unmatched resolution. Hydrogenation and temperature modulation allow spatially localized conductivity modulation of SNO nanoscale patterns, enabling robust real-time modulation and nanoscale reconfiguration of hyperbolic polaritons. Our work paves the way towards nanoscale programmable metasurface engineering as a new paradigm for reconfigurable nanophotonic applications facilitated by a hybrid material platform exploiting extreme light-matter interactions in polaritonic systems. © 2021, CC BY.

关键词： Polariton

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Macromol. Theory Simul. 3/2016

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macromolecular Theory and Simulations 2016年第3期25卷

作者： Ramaswamy I. Venkatanarayanan Sitaraman Krishnan Arvind Sreeram Philip A. Yuya Nimitt G. Patel Adama Tandia John B. McLaughlin Department of Chemical and Biomolecular Engineering Clarkson University Potsdam NY 13699 USA Department of Mechanical and Aeronautical Engineering Clarkson University Potsdam NY 13699 USA Materials Science and Engineering Ph.D. Program Clarkson University Potsdam NY 13699 USA Corning Incorporated 1 Science Center Drive Corning NY 14831 USA

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Miniaturized Electrochemical Sensing Platforms for Quantitative Monitoring of Glutamate Dynamics in the Central Nervous System

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Angewandte Chemie 2024年第34期136卷

作者： Qi Wang Chunyu Yang Shulin Chen Dr. Jinghua Li Department of Materials Science and Engineering The Ohio State University Columbus OH 43210 USA Chronic Brain Injury Program The Ohio State University Columbus OH 43210 USA

Glutamate is one of the most important excitatory neurotransmitters within the mammalian central nervous system. The role of glutamate in regulating neural network signaling transmission through both synaptic and extra-synaptic paths highlights the importance of the real-time and continuous monitoring of its concentration and dynamics in living organisms. Progresses in multidisciplinary research have promoted the development of electrochemical glutamate sensors through the co-design of materials, interfaces, electronic devices, and integrated systems. This review summarizes recent works reporting various electrochemical sensor designs and their applicability as miniaturized neural probes to in vivo sensing within biological environments. We start with an overview of the role and physiological significance of glutamate, the metabolic routes, and its presence in various bodily fluids. Next, we discuss the design principles, commonly employed validation models/protocols, and successful demonstrations of multifunctional, compact, and bio-integrated devices in animal models. The final section provides an outlook on the development of the next generation glutamate sensors for neuroscience and neuroengineering, with the aim of offering practical guidance for future research.

关键词： Glutamate Biosensing Bio-integrated Electronics Neural Interfaces Electrochemistry

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