jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Laura Ascherl | Emrys W. Evans | Matthias Hennemann | Daniele Di Nuzzo | Alexander G. Hufnagel | Michael Beetz | Richard H. Friend | Timothy Clark | Thomas Bein | Florian Auras
Source: Nature Communications (article, 2018-09-12)
Field: Materials Science — Materials Chemistry

Solvatochromic covalent organic frameworks Covalent organic frameworks (COFs) are an emerging class of highly tuneable crystalline, porous materials. Here we report the first COFs that change their electronic structure reversibly depending on the surrounding atmosphere. These COFs can act as solid-state supramolecular solvatochromic sensors that show a strong colour change when exposed to humidity or solvent vapours, dependent on vapour concentration and solvent polarity. The excellent accessibility of the pores in vertically oriented films results in ultrafast response times below 200 ms, outperforming commercially available humidity sensors by more than an order of magnitude. Employing a solvatochromic COF film as a vapour-sensitive light filter, we demonstrate a fast humidity sensor with full reversibility and stability over at least 4000 cycles. Considering their immense chemical diversity and modular design, COFs with fine-tuned solvatochromic properties could broaden the range of possible applications for these materials in sensing and optoelectronics. Solvatochromism ; Vapours ; Materials science ; Humidity ; Solvent ; Covalent bond ; Porosity ; Supramolecular chemistry ; Nanotechnology ; Chemical engineering ; Molecule ; Chemistry ; Organic chemistry Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yueqiang Hu | Xudong Wang | Xuhao Luo | Xiangnian Ou | Ling Li | Yiqin Chen | Ping Yang | Shuai Wang | Huigao Duan
Source: Nanophotonics (article, 2018-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All‐dielectric metasurfaces for polarization manipulation: principles and emerging applications Abstract Metasurfaces, composed of specifically designed subwavelength units in a two‐dimensional plane, offer a new paradigm to design ultracompact optical elements that show great potentials for miniaturizing optical systems. In the past few decades, metasurfaces have drawn broad interests in multidisciplinary communities owing to their capability of manipulating various parameters of the light wave with plentiful functionalities. Among them, pixelated polarization manipulation in the subwavelength scale is a distinguished ability of metasurfaces compared to traditional optical components. However, the inherent ohmic loss of plasmonic‐type metasurfaces severely hinders their broad applications due to the low efficiency. Therefore, metasurfaces composed of high‐refractive‐index all‐dielectric antennas have been proposed to achieve high‐efficiency devices. Moreover, anisotropic dielectric nanostructures have been shown to support large refractive index contrast between orthogonal polarizations of light and thus provide an ideal platform for polarization manipulation. Herein, we present a review of recent progress on all‐dielectric metasurfaces for polarization manipulation, including principles and emerging applications. We believe that high efficient all‐dielectric metasurfaces with the unprecedented capability of the polarization control can be widely applied in areas of polarization detection and imaging, data encryption, display, optical communication and quantum optics to realize ultracompact and miniaturized optical systems. Polarization (electrochemistry) ; Dielectric ; Plasmon ; Optoelectronics ; Materials science ; Nanophotonics ; Optics ; Computer science ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Pannaree Srinoi | Yiting Chen | Varadee Vittur | Maria D. Marquez | T. Randall Lee
Source: Applied Sciences (article, 2018-07-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bimetallic Nanoparticles: Enhanced Magnetic and Optical Properties for Emerging Biological Applications Metal nanoparticles are extensively studied due to their unique chemical and physical properties, which differ from the properties of their respective bulk materials. Likewise, the properties of heterogeneous bimetallic structures are far more attractive than those of single-component nanoparticles. For example, the incorporation of a second metal into a nanoparticle structure influences and can potentially enhance the optical/plasmonic and magnetic properties of the material. This review focuses on the enhanced optical/plasmonic and magnetic properties offered by bimetallic nanoparticles and their corresponding impact on biological applications. In this review, we summarize the predominant structures of bimetallic nanoparticles, outline their synthesis methods, and highlight their use in biological applications, both diagnostic and therapeutic, which are dictated by their various optical/plasmonic and magnetic properties. Bimetallic strip ; Materials science ; Plasmon ; Nanoparticle ; Nanotechnology ; Magnetic nanoparticles ; Metal ; Optoelectronics ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Nanocluster Synthesis and Applications
Authors: Marc O. J. Jäger | Eiaki V. Morooka | Filippo Federici Canova | Lauri Himanen | Adam S. Foster
Source: npj Computational Materials (article, 2018-07-13)
Field: Materials Science — Materials Chemistry

Machine learning hydrogen adsorption on nanoclusters through structural descriptors Abstract Catalytic activity of the hydrogen evolution reaction on nanoclusters depends on diverse adsorption site structures. Machine learning reduces the cost for modelling those sites with the aid of descriptors. We analysed the performance of state-of-the-art structural descriptors Smooth Overlap of Atomic Positions, Many-Body Tensor Representation and Atom-Centered Symmetry Functions while predicting the hydrogen adsorption (free) energy on the surface of nanoclusters. The 2D-material molybdenum disulphide and the alloy copper–gold functioned as test systems. Potential energy scans of hydrogen on the cluster surfaces were conducted to compare the accuracy of the descriptors in kernel ridge regression. By having recourse to data sets of 91 molybdenum disulphide clusters and 24 copper–gold clusters, we found that the mean absolute error could be reduced by machine learning on different clusters simultaneously rather than separately. The adsorption energy was explained by the local descriptor Smooth Overlap of Atomic Positions, combining it with the global descriptor Many-Body Tensor Representation did not improve the overall accuracy. We concluded that fitting of potential energy surfaces could be reduced significantly by merging data from different nanoclusters. Nanoclusters ; Adsorption ; Cluster (spacecraft) ; Representation (politics) ; Atom (system on chip) ; Kernel (algebra) ; Hydrogen ; Molybdenum ; Materials science ; Chemistry ; Chemical physics ; Computer science ; Mathematics ; Physical chemistry ; Nanotechnology ; Combinatorics ; Inorganic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Cameron L. Bentley | Minkyung Kang | Patrick R. Unwin
Source: Journal of the American Chemical Society (article, 2018-11-28)
Field: Chemistry — Electrochemistry

Nanoscale Surface Structure–Activity in Electrochemistry and Electrocatalysis Nanostructured electrochemical interfaces (electrodes) are found in diverse applications ranging from electrocatalysis and energy storage to biomedical and environmental sensing. These functional materials, which possess compositional and structural heterogeneity over a wide range of length scales, are usually characterized by classical macroscopic or "bulk" electrochemical techniques that are not well-suited to analyzing the nonuniform fluxes that govern the electrochemical response at complex interfaces. In this Perspective, we highlight new directions to studying fundamental electrochemical and electrocatalytic phenomena, whereby nanoscale-resolved information on activity is related to electrode structure and properties colocated and at a commensurate scale by using complementary high-resolution microscopy techniques. This correlative electrochemical multimicroscopy strategy aims to unambiguously resolve structure and activity by identifying and characterizing the structural features that constitute an active surface, ultimately facilitating the rational design of functional electromaterials. The discussion encompasses high-resolution correlative structure-activity investigations at well-defined surfaces such as metal single crystals and layered materials, extended structurally/compositionally heterogeneous surfaces such as polycrystalline metals, and ensemble-type electrodes exemplified by nanoparticles on an electrode support surface. This Perspective provides a roadmap for next-generation studies in electrochemistry and electrocatalysis, advocating that complex electrode surfaces and interfaces be broken down and studied as a set of simpler "single entities" (e.g., steps, terraces, defects, crystal facets, grain boundaries, single particles), from which the resulting nanoscale understanding of reactivity can be used to create rational models, underpinned by theory and surface physics, that are self-consistent across broader length scales and time scales. Electrocatalyst ; Nanotechnology ; Nanoscopic scale ; Electrode ; Electrochemistry ; Chemistry ; Crystallite ; Chemical physics ; Materials science ; Crystallography ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Jorge González | Ruiqing Hou | Eshwara Nidadavolu | Regine Willumeit‐Römer | Frank Feyerabend
Source: Bioactive Materials (review, 2018-02-14)
Field: Materials Science — Biomaterials

Magnesium degradation under physiological conditions – Best practice This review focusses on the application of physiological conditions for the mechanistic understanding of magnesium degradation. Despite the undisputed relevance of simplified laboratory setups for alloy screening purposes, realistic and predictive <i>in vitro</i> setups are needed. Due to the complexity of these systems, the review gives an overview about technical measures, defines some caveats and can be used as a guideline for the establishment of harmonized laboratory approaches. Degradation (telecommunications) ; Guideline ; Computer science ; Magnesium ; Biochemical engineering ; Relevance (law) ; Reliability engineering ; Magnesium alloy ; Process engineering ; Risk analysis (engineering) ; Materials science ; Engineering ; Metallurgy ; Medicine ; Telecommunications Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Magnesium in Health and Disease
Authors: Sourav Ghosh | Punarbasu Roy | Naiwrit Karmodak | Eluvathingal D. Jemmis | Govindasamy Mugesh
Source: Angewandte Chemie International Edition (article, 2018-02-09)
Field: Materials Science — Materials Chemistry

Nanoisozymes: Crystal‐Facet‐Dependent Enzyme‐Mimetic Activity of V<sub>2</sub>O<sub>5</sub> Nanomaterials Nanomaterials with enzyme-like activity (nanozymes) attract significant interest owing to their applications in biomedical research. Particularly, redox nanozymes that exhibit glutathione peroxidase (GPx)-like activity play important roles in cellular signaling by controlling the hydrogen peroxide (H<sub>2</sub> O<sub>2</sub> ) level. Herein we report, for the first time, that the redox properties and GPx-like activity of V<sub>2</sub> O<sub>5</sub> nanozyme depends not only on the size and morphology, but also on the crystal facets exposed on the surface within the same crystal system of the nanomaterials. These results suggest that the surface of the nanomaterials can be engineered to fine-tune their redox properties to act as "nanoisozymes" for specific biological applications. Nanomaterials ; Redox ; Facet (psychology) ; Hydrogen peroxide ; Nanotechnology ; Chemistry ; Peroxidase ; Crystal (programming language) ; Glutathione peroxidase ; Materials science ; Glutathione ; Enzyme ; Biophysics ; Inorganic chemistry ; Biochemistry ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Vanadium and Halogenation Chemistry
Authors: Samad Jafar‐Zanjani | Sandeep Inampudi | Hossein Mosallaei
Source: Scientific Reports (article, 2018-07-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Adaptive Genetic Algorithm for Optical Metasurfaces Design As optical metasurfaces become progressively ubiquitous, the expectations from them are becoming increasingly complex. The limited number of structural parameters in the conventional metasurface building blocks, and existing phase engineering rules do not completely support the growth rate of metasurface applications. In this paper, we present digitized-binary elements, as alternative high-dimensional building blocks, to accommodate the needs of complex-tailorable-multifunctional applications. To design these complicated platforms, we demonstrate adaptive genetic algorithm (AGA), as a powerful evolutionary optimizer, capable of handling such demanding design expectations. We solve four complex problems of high current interest to the optics community, namely, a binary-pattern plasmonic reflectarray with high tolerance to fabrication imperfections and high reflection efficiency for beam-steering purposes, a dual-beam aperiodic leaky-wave antenna, which diffracts TE and TM excitation waveguides modes to arbitrarily chosen directions, a compact birefringent all-dielectric metasurface with finer pixel resolution compared to canonical nano-antennas, and a visible-transparent infrared emitting/absorbing metasurface that shows high promise for solar-cell cooling applications, to showcase the advantages of the combination of binary-pattern metasurfaces and the AGA technique. Each of these novel applications encounters computational and fabrication challenges under conventional design methods, and is chosen carefully to highlight one of the unique advantages of the AGA technique. Finally, we show that large surplus datasets produced as by-products of the evolutionary optimizers can be employed as ingredients of the new-age computational algorithms, such as, machine learning and deep leaning. In doing so, we open a new gateway of predicting the solution to a problem in the fastest possible way based on statistical analysis of the datasets rather than researching the whole solution space. Computer science ; Aperiodic graph ; Binary number ; Genetic algorithm ; Fabrication ; Dielectric ; Reflection (computer programming) ; Algorithm ; Materials science ; Optoelectronics ; Machine learning Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Paul A. Connor | Xiangling Yue | Cristian Savaniu | Robert Price | Georgios Triantafyllou | Mark Cassidy | Gwilherm Kerherve | David J. Payne | Robert C. Maher | L. F. Cohen | Rumen I. Tomov | B.A. Głowacki | R. Vasant Kumar | John T. S. Irvine
Source: Advanced Energy Materials (article, 2018-06-21)
Field: Materials Science — Materials Chemistry

Tailoring SOFC Electrode Microstructures for Improved Performance Abstract The key technical challenges that fuel cell developers need to address are performance, durability, and cost. All three need to be achieved in parallel; however, there are often competitive tensions, e.g., performance is achieved at the expense of durability. Stability and resistance to degradation under prolonged operation are key parameters. There is considerable interest in developing new cathodes that are better able to function at lower temperature to facilitate low cost manufacture. For anodes, the ability of the solid oxide fuel cell (SOFC) to better utilize commonly available fuels at high efficiency, avoid coking and sulfur poisoning or resistance to oxidation at high utilization are all key. Optimizing a new electrode material requires considerable process development. The use of solution techniques to impregnate an already optimized electrode skeleton, offers a fast and efficient way to evaluate new electrode materials. It can also offer low cost routes to manufacture novel structures and to fine tune already known structures. Here impregnation methodologies are discussed, spectral and surface characterization are considered, and the recent efforts to optimize both cathode and anode functionalities are reviewed. Finally recent exemplifications are reviewed and future challenges and opportunities for the impregnation approach in SOFCs are explored. Durability ; Materials science ; Anode ; Cathode ; Electrode ; Solid oxide fuel cell ; Process engineering ; Key (lock) ; Nanotechnology ; Oxide ; Fuel cells ; Computer science ; Chemical engineering ; Composite material ; Electrical engineering ; Metallurgy ; Engineering Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Electrocatalysts for Energy Conversion
Authors: Sabine Möhle | Michael Zirbes | Eduardo Rodrigo | Tile Gieshoff | Anton Wiebe | Siegfried R. Waldvogel
Source: Angewandte Chemie (article, 2018-01-23)
Field: Materials Science — Materials Chemistry

Moderne Aspekte der Elektrochemie zur Synthese hochwertiger organischer Produkte Abstract Die stoffliche Nutzung von Elektrizität anstelle stöchiometrischer Mengen an Oxidations‐ oder Reduktionsmitteln ist ökonomisch und ökologisch sehr attraktiv und stellt eine wichtige Triebkraft für die Forschungen in der Elektrosynthese dar. Um den Elektronentransfer an der Elektrode für eine organische Umsetzung zu nutzen, müssen die intermediär gebildeten Radikalspezies stabilisiert werden. Die Kombination der Elektrosynthese mit anderen Ansätzen der organischen Chemie oder aktuellen Synthesekonzepten ermöglicht die Entwicklung effizienter Synthesewege. Die zentrale Aufgabe des 21. Jahrhunderts besteht darin, möglichst wenig fossilen Kohlenstoff zu verwenden, weshalb die Nutzung erneuerbarer Energien immer wichtiger wird. Von steigendem Interesse ist auch die direkte Umsetzung erneuerbarer Rohstoffe, die zuvor hauptsächlich verbrannt wurden. Dieser Aufsatz gibt einen Überblick über viele der wichtigsten, zukunftsweisenden Entwicklungen der letzten Zeit, welche die Zukunft dieses sich rasch entwickelnden Feldes bestimmen werden. Chemistry ; Political science ; Medicinal chemistry ; Humanities ; Philosophy Polyoxometalates: Synthesis and Applications ; CO2 Reduction Techniques and Catalysts ; Radical Photochemical Reactions
Authors: Christopher J. Bartel | Samantha L. Millican | Ann M. Deml | John R. Rumptz | William Tumas | Alan W. Weimer | Stephan Lany | Vladan Stevanović | Charles B. Musgrave | Aaron M. Holder
Source: Nature Communications (article, 2018-10-03)
Field: Materials Science — Materials Chemistry

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predict G for stoichiometric inorganic compounds with ~50 meV atom<sup>-1</sup> (~1 kcal mol<sup>-1</sup>) resolution, and with minimal computational cost, for temperatures ranging from 300-1800 K. We then apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds. Metastability ; Gibbs free energy ; Stoichiometry ; Chemical stability ; Phase diagram ; Stability (learning theory) ; Crystal structure ; Crystal structure prediction ; Phase (matter) Machine Learning in Materials Science ; Thermal Expansion and Ionic Conductivity ; Inorganic Chemistry and Materials
Authors: Deval Prasad Bhattarai | Ludwig Erik Aguilar | Chan Hee Park | Cheol Sang Kim
Source: Membranes (review, 2018-08-14)
Field: Materials Science — Biomaterials

A Review on Properties of Natural and Synthetic Based Electrospun Fibrous Materials for Bone Tissue Engineering Bone tissue engineering is an interdisciplinary field where the principles of engineering are applied on bone-related biochemical reactions. Scaffolds, cells, growth factors, and their interrelation in microenvironment are the major concerns in bone tissue engineering. Among many alternatives, electrospinning is a promising and versatile technique that is used to fabricate polymer fibrous scaffolds for bone tissue engineering applications. Copolymerization and polymer blending is a promising strategic way in purpose of getting synergistic and additive effect achieved from either polymer. In this review, we summarize the basic chemistry of bone, principle of electrospinning, and polymers that are used in bone tissue engineering. Particular attention will be given on biomechanical properties and biological activities of these electrospun fibers. This review will cover the fundamental basis of cell adhesion, differentiation, and proliferation of the electrospun fibers in bone tissue scaffolds. In the last section, we offer the current development and future perspectives on the use of electrospun mats in bone tissue engineering. Tissue engineering ; Electrospinning ; Biomedical engineering ; Materials science ; Bone tissue ; Natural polymers ; Nanotechnology ; Polymer ; Engineering ; Composite material Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Silk-based biomaterials and applications