jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tyler K. Heiss | Robert S. Dorn | Jennifer A. Prescher
Source: Chemical Reviews (review, 2021-06-08)
Field: Chemistry — Organic Chemistry

Bioorthogonal Reactions of Triarylphosphines and Related Analogues Bioorthogonal phosphines were introduced in the context of the Staudinger ligation over 20 years ago. Since that time, phosphine probes have been used in myriad applications to tag azide-functionalized biomolecules. The Staudinger ligation also paved the way for the development of other phosphorus-based chemistries, many of which are widely employed in biological experiments. Several reviews have highlighted early achievements in the design and application of bioorthogonal phosphines. This review summarizes more recent advances in the field. We discuss innovations in classic Staudinger-like transformations that have enabled new biological pursuits. We also highlight relative newcomers to the bioorthogonal stage, including the cyclopropenone-phosphine ligation and the phospha-Michael reaction. The review concludes with chemoselective reactions involving phosphite and phosphonite ligations. For each transformation, we describe the overall mechanism and scope. We also showcase efforts to fine-tune the reagents for specific functions. We further describe recent applications of the chemistries in biological settings. Collectively, these examples underscore the versatility and breadth of bioorthogonal phosphine reagents. Bioorthogonal chemistry ; Chemistry ; Context (archaeology) ; Staudinger reaction ; Bioconjugation ; Phosphine ; Combinatorial chemistry ; Scope (computer science) ; Biomolecule ; Nanotechnology ; Organic chemistry ; Click chemistry ; Biochemistry ; Computer science ; Programming language Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Koushambi Mitra | Matthew C. T. Hartman
Source: Organic & Biomolecular Chemistry (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Silicon phthalocyanines: synthesis and resurgent applications The intense far-red absorption and emission features have made silicon phthalocyanines (SiPcs) distinct from the structurally related porphyrin analogues. Unlike most other phthalocyanines, SiPcs possess two additional axial bonds which reduce aggregation in solution and can be synthetically tailored, thereby creating further scope for modulation of optical, chemical and electronic properties. Multiple synthetic strategies have been employed for facile construction of symmetrical or unsymmetrical SiPc variants bearing desired substitutents at the axial and the aromatic ring positions. The overarching motive of this concise review article is to highlight and summarize the key synthetic routes and the fast-emerging applications of SiPcs in photouncaging techniques, photothermal and photoimmunotherapy, photovoltaics, optoelectronics and photocatalysis. Silicon ; Nanotechnology ; Key (lock) ; Materials science ; Optoelectronics ; Computer science ; Computer security Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials ; Photodynamic Therapy Research Studies
Authors: Jhantu Kumar Saha | Animesh Dutta
Source: Waste and Biomass Valorization (review, 2021-09-17)
Field: Materials Science — Materials Chemistry

A Review of Graphene: Material Synthesis from Biomass Sources Graphene ; Nanotechnology ; Materials science ; Characterization (materials science) ; Fuel cells ; Capacitor ; Energy storage ; Biomass (ecology) ; Process engineering ; Engineering ; Electrical engineering ; Chemical engineering ; Physics Graphene research and applications ; Graphene and Nanomaterials Applications ; Supercapacitor Materials and Fabrication
Authors: Jiangnan Li | Xue Han | Xinchen Kang | Yinlin Chen | Shaojun Xu | Gemma L. Smith | Evan Tillotson | Yongqiang Cheng | Laura J. McCormick | Simon J. Teat | Svemir Rudić | Anibal J. Ramirez‐Cuesta | Sarah J. Haigh | Martin Schröder | Sihai Yang⧫
Source: Angewandte Chemie International Edition (article, 2021-04-07)
Field: Chemistry — Inorganic Chemistry

Purification of Propylene and Ethylene by a Robust Metal–Organic Framework Mediated by Host–Guest Interactions Industrial purification of propylene and ethylene requires cryogenic distillation and selective hydrogenation over palladium catalysts to remove propane, ethane and/or trace amounts of acetylene. Here, we report the excellent separation of equimolar mixtures of propylene/propane and ethylene/ethane, and of a 1/100 mixture of acetylene/ethylene by a highly robust microporous material, MFM-520, under dynamic conditions. In situ synchrotron single crystal X-ray diffraction, inelastic neutron scattering and analysis of adsorption thermodynamic parameters reveal that a series of synergistic host-guest interactions involving hydrogen bonding and π⋅⋅⋅π stacking interactions underpin the cooperative binding of alkenes within the pore. Notably, the optimal pore geometry of the material enables selective accommodation of acetylene. The practical potential of this porous material has been demonstrated by fabricating mixed-matrix membranes comprising MFM-520, Matrimid and PIM-1, and these exhibit not only a high permeability for propylene (≈1984 Barrer), but also a separation factor of 7.8 for an equimolar mixture of propylene/propane at 298 K. Propane ; Materials science ; Microporous material ; Acetylene ; Metal-organic framework ; Chemical engineering ; Ethylene ; Catalysis ; Adsorption ; Organic chemistry ; Chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Guizhong Tian | Dongliang Fan | Xiaoming Feng | Honggen Zhou
Source: RSC Advances (review, 2021-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Thriving artificial underwater drag-reduction materials inspired from aquatic animals: progresses and challenges In the past decades, drag-reduction surfaces have attracted more and more attention due to their potentiality and wide applications in various fields such as traffic, energy transportation, agriculture, textile industry, and military. However, there are still some drag-reduction materials that need to be deeply explored. Fortunately, natural creatures always have the best properties after long-term evolution; aquatic organisms have diversified surface microstructures and drag-reducing materials, which provide design templates for the development of thriving artificial underwater drag-reduction materials. Aquatic animals are tamed by the current while fighting against the water, and thus have excellent drag reduction that is unparalleled in water. Inspired by biological principles, using aquatic animals as a bionic object to develop and reduce frictional resistance in fluids has attracted more attention in the past few years. More and more aquatic animals bring new inspiration for drag-reduction surfaces and a tremendous amount of research effort has been put into the study of surface drag-reduction, with an aim to seek the surface structure with the best drag-reduction effect and explore the drag-reduction mechanism. This present paper reviews the research on drag-reduction surfaces inspired by aquatic animals, including sharks, dolphins, and other aquatic animals. Aquatic animals as bionic objects are described in detail, with a discussion on the drag-reduction mechanism and drag-reduction effect to understand the development of underwater drag-reduction fully. In bionic manufacturing, the effective combination of various preparation methods is summarized. Moreover, bionic surfaces are briefly explained in terms of traffic, energy sources, sports, and agriculture. In the end, both existing problems in bionic research and future research prospects are proposed. This paper may provide a better and more comprehensive understanding of the current research status of aquatic animals-inspired drag reduction. Thriving ; Drag ; Underwater ; Reduction (mathematics) ; Agriculture ; Textile ; Environmental science ; Marine engineering ; Nanotechnology ; Computer science ; Engineering ; Ecology ; Materials science ; Oceanography ; Aerospace engineering ; Biology ; Sociology ; Geology Surface Modification and Superhydrophobicity ; Biomimetic flight and propulsion mechanisms ; Fluid Dynamics and Heat Transfer
Authors: Marcus M. Noack | Petrus H. Zwart | Daniela Ushizima | Masafumi Fukuto | Kevin G. Yager | Katherine C. Elbert | Christopher B. Murray | Aaron Stein | Gregory S. Doerk | Esther H. R. Tsai | Ruipeng Li | Guillaume Freychet | Mikhail Zhernenkov | Hoi‐Ying N. Holman | Steven Lee | Liang Chen | Eli Rotenberg | Tobias Weber | Yannick Le Goc | Martin Boehm | P. Steffens | P. Mutti | James A. Sethian
Source: Nature Reviews Physics (review, 2021-07-28)
Field: Chemistry — Spectroscopy

Gaussian processes for autonomous data acquisition at large-scale synchrotron and neutron facilities Kriging ; Gaussian process ; Data acquisition ; Computer science ; Ground-penetrating radar ; Curse of dimensionality ; Parametric statistics ; Focus (optics) ; Process (computing) ; Data mining ; Gaussian ; Gaussian function ; Machine learning ; Artificial intelligence ; Mathematics ; Radar Mass Spectrometry Techniques and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Machine Learning in Materials Science
Authors: Morgan M. Cencer | Jeffrey S. Moore | Rajeev S. Assary
Source: Polymer International (article, 2021-12-04)
Field: Materials Science — Materials Chemistry

Machine learning for polymeric materials: an introduction Abstract Polymers are incredibly versatile materials and have become ubiquitous. Increasingly, researchers are using data science and polymer informatics to design new materials and understand their structure–property relationships. Polymer informatics is an emerging field. While there are many useful tools and databases available, many are not widely utilized. Herein, we introduce the field of polymer informatics and discuss some of the available databases and tools. We cover how to share polymer data, approaches for preparing a dataset for machine learning and recent applications of machine learning to polymer property prediction and polymer synthesis. © 2021 Society of Industrial Chemistry. Materials informatics ; Informatics ; Computer science ; Field (mathematics) ; Data science ; Polymer ; Property (philosophy) ; Cover (algebra) ; Nanotechnology ; Engineering informatics ; Health informatics ; Materials science ; Engineering ; Mechanical engineering ; Health care Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Metabolomics and Mass Spectrometry Studies
Authors: Sourav Ghosh | G. Ranga Rao | Tiju Thomas
Source: Energy storage materials (article, 2021-05-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Machine learning-based prediction of supercapacitor performance for a novel electrode material: Cerium oxynitride Materials science ; Supercapacitor ; Cerium ; Electrode ; Optoelectronics ; Composite material ; Capacitance ; Metallurgy Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; MXene and MAX Phase Materials
Authors: Pierre-Paul De Breuck | Geoffroy Hautier | Gian-Marco Rignanese
Source: npj Computational Materials (article, 2021-06-03)
Field: Materials Science — Materials Chemistry

Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet Abstract In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, MODNet, an all-round framework, is presented which relies on a feedforward neural network, the selection of physically meaningful features, and when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps to understand the underlying physics. Feature selection ; Property (philosophy) ; Entropy (arrow of time) ; Joint (building) ; Feed forward ; Selection (genetic algorithm) ; Artificial neural network ; Feature (linguistics) Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Quantum many-body systems
Authors: Yang Deng | Simiao Ren | Kebin Fan | Jordan M. Malof | Willie J. Padilla
Source: Optics Express (article, 2021-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Neural-adjoint method for the inverse design of all-dielectric metasurfaces All-dielectric metasurfaces exhibit exotic electromagnetic responses, similar to those obtained with metal-based metamaterials. Research in all-dielectric metasurfaces currently uses relatively simple unit-cell designs, but increased geometrical complexity may yield even greater scattering states. Although machine learning has recently been applied to the design of metasurfaces with impressive results, the much more challenging task of finding a geometry that yields a desired spectra remains largely unsolved. We propose and demonstrate a method capable of finding accurate solutions to ill-posed inverse problems, where the conditions of existence and uniqueness are violated. A specific example of finding the metasurface geometry which yields a radiant exitance matching the external quantum efficiency of gallium antimonide is demonstrated. We also show how the neural-adjoint method can intelligently grow the design search space to include designs that increasingly and accurately approximate the desired scattering response. The neural-adjoint method is not restricted to the case demonstrated and may be applied to plasmonics, photonic crystal, and other artificial electromagnetic materials. Metamaterial ; Optics ; Inverse problem ; Computer science ; Plasmon ; Scattering ; Artificial neural network ; Dielectric ; Photonic crystal ; Physics ; Mathematics ; Optoelectronics ; Mathematical analysis ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Animal Vocal Communication and Behavior ; Photonic Crystals and Applications
Authors: GiovanniMaria Piccini | Mal‐Soon Lee | Simuck F. Yuk | Difan Zhang | Greg Collinge | Loukas Kollias | Manh‐Thuong Nguyen | Vassiliki‐Alexandra Glezakou | Roger Rousseau
Source: Catalysis Science & Technology (article, 2021-10-12)
Field: Materials Science — Materials Chemistry

<i>Ab initio</i> molecular dynamics with enhanced sampling in heterogeneous catalysis Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects &amp; anharmonicity, &amp; collective dynamics describing enthalpic &amp; entropic contributions, which can significantly impact on reaction free energy landscapes. Anharmonicity ; Ab initio ; Catalysis ; Molecular dynamics ; Computational chemistry ; Chemical physics ; Dynamics (music) ; Chemistry ; Sampling (signal processing) ; Ab initio quantum chemistry methods ; Physics ; Molecule ; Quantum mechanics ; Organic chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Yanling Zheng | Xu Huang | Jialiang Chen | Kechen Wu | Jianlei Wang | Xu Zhang
Source: Materials (review, 2021-07-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of Conductive Carbon Materials for 3D Printing: Materials, Technologies, Properties, and Applications Carbon material is widely used and has good electrical and thermal conductivity. It is often used as a filler to endow insulating polymer with electrical and thermal conductivity. Three-dimensional printing technology is an advance in modeling and manufacturing technology. From the forming principle, it offers a new production principle of layered manufacturing and layer by layer stacking formation, which fundamentally simplifies the production process and makes large-scale personalized production possible. Conductive carbon materials combined with 3D printing technology have a variety of potential applications, such as multi-shape sensors, wearable devices, supercapacitors, and so on. In this review, carbon black, carbon nanotubes, carbon fiber, graphene, and other common conductive carbon materials are briefly introduced. The working principle, advantages and disadvantages of common 3D printing technology are reviewed. The research situation of 3D printable conductive carbon materials in recent years is further summarized, and the performance characteristics and application prospects of these conductive carbon materials are also discussed. Finally, the potential applications of 3D printable conductive carbon materials are concluded, and the future development direction of 3D printable conductive carbon materials has also been prospected. Materials science ; Electrical conductor ; Carbon fibers ; Carbon nanotube ; Carbon black ; 3D printing ; Nanotechnology ; Graphene ; Supercapacitor ; Stacking ; Conductive polymer ; Composite material ; Polymer ; Composite number ; Electrode ; Capacitance Supercapacitor Materials and Fabrication ; Additive Manufacturing and 3D Printing Technologies ; Graphene research and applications
Authors: Mark Portnoi | Paul Anthony Haigh | Thomas J. Macdonald | Filip Ambrož | Ivan P. Parkin | Izzat Darwazeh | Ioannis Papakonstantinou
Source: Light Science & Applications (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Bandwidth limits of luminescent solar concentrators as detectors in free-space optical communication systems Luminescent solar concentrators (LSCs) have recently emerged as a promising receiver technology in free-space optical communications due to their inherent ability to collect light from a wide field-of-view and concentrate it into small areas, thus leading to high optical gains. Several high-speed communication systems integrating LSCs in their detector blocks have already been demonstrated, with the majority of efforts so far being devoted to maximising the received optical power and the system's field-of-view. However, LSCs may pose a severe bottleneck on the bandwidth of such communication channels due to the comparably slow timescale of the fluorescence events involved, a situation further aggravated by the inherent reabsorption in these systems, and yet, an in-depth study into such dynamic effects remains absent in the field. To fill this gap, we have developed a comprehensive analytical solution that delineates the fundamental bandwidth limits of LSCs as optical detectors in arbitrary free-space optical links, and establishes their equivalence with simple RC low-pass electrical circuits. Furthermore, we demonstrate a time-domain Monte Carlo simulation platform, an indispensable tool in the multiparameter optimisation of LSC-based receiver systems. Our work offers vital insight into LSC system dynamic behaviour and paves the way to evaluate the technology for a wide range of applications, including visible light communications, high-speed video recording, and real-time biological imaging, to name a few. Bandwidth (computing) ; Detector ; Computer science ; Optical communication ; Electronic engineering ; Free-space optical communication ; Communications system ; Bottleneck ; Electrical engineering ; Telecommunications ; Engineering ; Embedded system Photochemistry and Electron Transfer Studies ; Spectroscopy and Laser Applications ; Organic Light-Emitting Diodes Research
Authors: Luis Castillo Henríquez | Jose Castro-Alpízar | Mary Lopretti-Correa | José Roberto Vega‐Baudrit
Source: International Journal of Molecular Sciences (review, 2021-01-30)
Field: Materials Science — Biomaterials

Exploration of Bioengineered Scaffolds Composed of Thermo-Responsive Polymers for Drug Delivery in Wound Healing Innate and adaptive immune responses lead to wound healing by regulating a complex series of events promoting cellular cross-talk. An inflammatory response is presented with its characteristic clinical symptoms: heat, pain, redness, and swelling. Some smart thermo-responsive polymers like chitosan, polyvinylpyrrolidone, alginate, and poly(ε-caprolactone) can be used to create biocompatible and biodegradable scaffolds. These processed thermo-responsive biomaterials possess 3D architectures similar to human structures, providing physical support for cell growth and tissue regeneration. Furthermore, these structures are used as novel drug delivery systems. Locally heated tumors above the polymer lower the critical solution temperature and can induce its conversion into a hydrophobic form by an entropy-driven process, enhancing drug release. When the thermal stimulus is gone, drug release is reduced due to the swelling of the material. As a result, these systems can contribute to the wound healing process in accelerating tissue healing, avoiding large scar tissue, regulating the inflammatory response, and protecting from bacterial infections. This paper integrates the relevant reported contributions of bioengineered scaffolds composed of smart thermo-responsive polymers for drug delivery applications in wound healing. Therefore, we present a comprehensive review that aims to demonstrate these systems' capacity to provide spatially and temporally controlled release strategies for one or more drugs used in wound healing. In this sense, the novel manufacturing techniques of 3D printing and electrospinning are explored for the tuning of their physicochemical properties to adjust therapies according to patient convenience and reduce drug toxicity and side effects. Wound healing ; Drug delivery ; Chitosan ; Scaffold ; Materials science ; Nanotechnology ; Biomedical engineering ; Tissue engineering ; Polyvinylpyrrolidone ; Regeneration (biology) ; Swelling ; Chemistry ; Medicine ; Surgery ; Cell biology ; Composite material ; Polymer chemistry Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Wound Healing and Treatments