jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S.K. Burley | Dennis W. Piehl | Brinda Vallat | Christine Zardecki
Source: IUCrJ (article, 2024-04-10)
Field: Materials Science — Materials Chemistry

RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules (e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations. Protein Data Bank (RCSB PDB) ; Protein Data Bank ; Collaboratory ; Structural bioinformatics ; Computer science ; Data curation ; World Wide Web ; Biology ; Protein structure Enzyme Structure and Function ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Yizhe Shao | Chao Dang | Haobo Qi | Ziyang Liu | Haoran Pei | Tongqing Lu | Wei Zhai
Source: Matter (article, 2024-10-03)
Field: Chemistry — Spectroscopy

Polyfunctional eutectogels with multiple hydrogen-bond-shielded amorphous networks for soft ionotronics Shielded cable ; Amorphous solid ; Hydrogen bond ; Materials science ; Polymer science ; Chemistry ; Computer science ; Crystallography ; Organic chemistry ; Telecommunications ; Molecule Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Liandong Jing | Tianyu Shi | Yulung Chang | Xingliang Meng | Shuai He | Hang Xu | Sheng‐Tao Yang | Jia Liu
Source: The Science of The Total Environment (article, 2024-04-20)
Field: Materials Science — Biomaterials

Cellulose-based materials in environmental protection: A scientometric and visual analysis review Nanocellulose ; Cellulose ; Nanotechnology ; Polymer science ; Environmental science ; Materials science ; Engineering ; Chemical engineering Advanced Cellulose Research Studies
Authors: Jarosław Serafin | Bartosz Dziejarski | George O. Achieng | Xavier Vendrell | Stefanos Chaitoglou | Roger Amade‐Rovira
Source: Journal of Industrial and Engineering Chemistry (article, 2024-07-14)
Field: Materials Science — Materials Chemistry

Comprehensive analysis of MAX phase and MXene materials for advanced photocatalysis, electrocatalysis and adsorption in hydrogen evolution and storage Over the past twenty-five years, MAX phases and their derivatives, MXenes, have become a focal point in materials research. These compounds seamlessly blend ceramic and metallic properties, offering high thermal and electrical conductivity, mechanical strength, low density, and resistance to extreme conditions. Their versatility positions them as promising candidates for diverse applications, particularly in advanced photo-catalysis and electro-catalysis for hydrogen evolution. Furthermore, MAX phases and MXenes are potential hydrogen storage materials, with unique structures that provide ample space for efficient hydrogen gas storage and release, vital for clean energy technologies like fuel cells. This review aims to comprehensively analyze their roles in photo-catalysis, electro-catalysis, and hydrogen storage, with a focus on their layered crystal structure. MAX phases integrate superior metal and ceramic attributes, while MXenes offer tunable electronic structures that enhance catalytic performance. Continued exploration is crucial to unlock their full potential, advancing clean energy technologies and beyond. MXenes ; Electrocatalyst ; Catalysis ; Materials science ; Ceramic ; Hydrogen storage ; Nanotechnology ; Photocatalysis ; Energy storage ; Hydrogen ; Chemical engineering ; Chemistry ; Electrochemistry ; Composite material ; Physical chemistry ; Organic chemistry ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced Memory and Neural Computing
Authors: Zhaosu Liu | Si Yin Tee | Guijian Guan | Ming‐Yong Han
Source: Nano-Micro Letters (review, 2024-01-23)
Field: Materials Science — Materials Chemistry

Atomically Substitutional Engineering of Transition Metal Dichalcogenide Layers for Enhancing Tailored Properties and Superior Applications Transition metal dichalcogenides (TMDs) are a promising class of layered materials in the post-graphene era, with extensive research attention due to their diverse alternative elements and fascinating semiconductor behavior. Binary MX<sub>2</sub> layers with different metal and/or chalcogen elements have similar structural parameters but varied optoelectronic properties, providing opportunities for atomically substitutional engineering via partial alteration of metal or/and chalcogenide atoms to produce ternary or quaternary TMDs. The resulting multinary TMD layers still maintain structural integrity and homogeneity while achieving tunable (opto)electronic properties across a full range of composition with arbitrary ratios of introduced metal or chalcogen to original counterparts (0-100%). Atomic substitution in TMD layers offers new adjustable degrees of freedom for tailoring crystal phase, band alignment/structure, carrier density, and surface reactive activity, enabling novel and promising applications. This review comprehensively elaborates on atomically substitutional engineering in TMD layers, including theoretical foundations, synthetic strategies, tailored properties, and superior applications. The emerging type of ternary TMDs, Janus TMDs, is presented specifically to highlight their typical compounds, fabrication methods, and potential applications. Finally, opportunities and challenges for further development of multinary TMDs are envisioned to expedite the evolution of this pivotal field. Chalcogen ; Chalcogenide ; Ternary operation ; Materials science ; Nanotechnology ; Graphene ; Transition metal ; Fabrication ; Optoelectronics ; Computer science ; Crystallography ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Jing Chen | Mingyuan Sun | Zhenhua Wang | Zheng Zhang | Kai Zhang | Shuai Wang | Yù Zhang | Xiaoming Wu | Tian-Ling Ren | Hong Liu | Han Lin
Source: Nano-Micro Letters (review, 2024-08-09)
Field: Materials Science — Materials Chemistry

Performance Limits and Advancements in Single 2D Transition Metal Dichalcogenide Transistor Two-dimensional (2D) transition metal dichalcogenides (TMDs) allow for atomic-scale manipulation, challenging the conventional limitations of semiconductor materials. This capability may overcome the short-channel effect, sparking significant advancements in electronic devices that utilize 2D TMDs. Exploring the dimension and performance limits of transistors based on 2D TMDs has gained substantial importance. This review provides a comprehensive investigation into these limits of the single 2D-TMD transistor. It delves into the impacts of miniaturization, including the reduction of channel length, gate length, source/drain contact length, and dielectric thickness on transistor operation and performance. In addition, this review provides a detailed analysis of performance parameters such as source/drain contact resistance, subthreshold swing, hysteresis loop, carrier mobility, on/off ratio, and the development of p-type and single logic transistors. This review details the two logical expressions of the single 2D-TMD logic transistor, including current and voltage. It also emphasizes the role of 2D TMD-based transistors as memory devices, focusing on enhancing memory operation speed, endurance, data retention, and extinction ratio, as well as reducing energy consumption in memory devices functioning as artificial synapses. This review demonstrates the two calculating methods for dynamic energy consumption of 2D synaptic devices. This review not only summarizes the current state of the art in this field but also highlights potential future research directions and applications. It underscores the anticipated challenges, opportunities, and potential solutions in navigating the dimension and performance boundaries of 2D transistors. Transistor ; Miniaturization ; Materials science ; Nanotechnology ; Computer science ; Electrical engineering ; Optoelectronics ; Electronic engineering ; Voltage ; Engineering 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Charlotte Allard | Laurent Alvarez | Jean‐Louis Bantignies | Nedjma Bendiab | Sofie Cambré | Stéphane Campidelli | Jeffrey Fagan | Emmanuel Flahaut | Benjamin S. Flavel | Frédéric Fossard | Étienne Gaufrès | Sebastian Heeg | Jean‐Sébastien Lauret | Annick Loiseau | Jean-Baptiste Marceau | Richard Martel | Laëtitia Marty | Thomas Pichler | Christophe Voisin | Stephanie Reich | Antonio Setaro | Lei Shi | Wim Wenseleers
Source: Chemical Society Reviews (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Advanced 1D heterostructures based on nanotube templates and molecules Recent advancements in materials science have shed light on the potential of exploring hierarchical assemblies of molecules on surfaces, driven by both fundamental and applicative challenges. This field encompasses diverse areas including molecular storage, drug delivery, catalysis, and nanoscale chemical reactions. In this context, the utilization of nanotube templates (NTs) has emerged as promising platforms for achieving advanced one-dimensional (1D) molecular assemblies. NTs offer cylindrical, crystalline structures with high aspect ratios, capable of hosting molecules both externally and internally (Mol@NT). Furthermore, NTs possess a wide array of available diameters, providing tunability for tailored assembly. This review underscores recent breakthroughs in the field of Mol@NT. The first part focuses on the diverse panorama of structural properties in Mol@NT synthesized in the last decade. The advances in understanding encapsulation, adsorption, and ordering mechanisms are detailed. In a second part, the review highlights the physical interactions and photophysics properties of Mol@NT obtained by the confinement of molecules and nanotubes in the van der Waals distance regime. The last part of the review describes potential applicative fields of these 1D heterostructures, providing specific examples in photovoltaics, luminescent materials, and bio-imaging. A conclusion gathers current challenges and perspectives of the field to foster discussion in related communities. Template ; Nanotube ; Nanotechnology ; Heterojunction ; Molecule ; Materials science ; Chemistry ; Carbon nanotube ; Optoelectronics ; Organic chemistry Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Carbon Nanotubes in Composites
Authors: Dong Fan | Supriyo Naskar | Guillaume Maurin
Source: Nature Communications (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Unconventional mechanical and thermal behaviours of MOF CALF-20 CALF-20 was recently identified as a benchmark sorbent for CO<sub>2</sub> capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite temperatures within first-principles accuracy. Interestingly, CALF-20 was demonstrated to exhibit both negative area compression and negative thermal expansion. Most strikingly, upon application of the tensile strain along the [001] direction, CALF-20 was shown to display a distinct two-step elastic deformation behaviour, unlike typical MOFs that undergo plastic deformation after elasticity. Furthermore, this MOF was shown to exhibit a fracture strain of up to 27% along the [001] direction at room temperature comparable to that of MOF glasses. These abnormal thermal and mechanical properties make CALF-20 as attractive material for flexible and stretchable electronics and sensors. Materials science ; Elasticity (physics) ; Ultimate tensile strength ; Thermal ; Thermal expansion ; Composite material ; Compression (physics) ; Deformation (meteorology) ; Strain (injury) ; Nanotechnology ; Thermodynamics ; Anatomy Thermal Expansion and Ionic Conductivity ; Metal-Organic Frameworks: Synthesis and Applications ; Thermal properties of materials
Authors: Naillah Gul | Khalid Muzaffar | Syed Zubair Ahmad Shah | Assif Assad | Hilal A. Makroo | B.N. Dar
Source: Quality Assurance and Safety of Crops & Foods (article, 2024-02-27)
Field: Chemistry — Analytical Chemistry

Deep learning hyperspectral imaging: a rapid and reliable alternative to conventional techniques in the testing of food quality and safety Food quality and safety are a great public concern; outbreaks of food-borne illnesses can lead to different health problems. Consequently, rapid and non-destructive artificial intelligence approaches are required for sensing the safety situation of foods. As a promising technology, deep learning for hyperspectral imaging (HSI) has the potential for rapid food safety and quality evaluation and control. Spectral signatures of food substances are sensitive to water content variation, the extent of hydrogen bonding, geographical origin, harvesting time and the variety of food under study. Deep learning models have shown great potential in addressing the challenge of sensitivity of spectral signatures of food substances. After discussing the basics of HSI, this review provides a detailed study of various deep-learning algorithms that have been put to use via HSI in the determination of sensory and physicochemical properties, adulteration and microbiological contamination of food products. The existing literature includes HSI for evaluating quality attributes and safety of different food categories like fruits, vegetables, cereals, milk and meat. This paper presents a practical framework for deep learning-based food quality assessment using hyperspectral imagery. We demonstrate its versatility across diverse food quality domains and provide a concise step-by-step guide for researchers. It has been predicted that deep learning for HSI can be considered a reliable alternative technique to conventional methods in realising rapid and accurate inspection, for testing food quality and safety. Hyperspectral imaging ; Quality (philosophy) ; Computer science ; Artificial intelligence ; Biochemical engineering ; Engineering ; Physics Spectroscopy and Chemometric Analyses
Authors: Neslihan Özdemir | Betül Karslıoğlu | Bahar Bankoğlu Yola | Necip Atar | Mehmet Lütfi Yola
Source: Foods (article, 2024-03-06)
Field: Chemistry — Analytical Chemistry

A Novel Molecularly Imprinted Quartz Crystal Microbalance Sensor Based on Erbium Molybdate Incorporating Sulfur-Doped Graphitic Carbon Nitride for Dimethoate Determination in Apple Juice Samples Dimethoate (DIM) as an organophosphorus pesticide is widely utilized especially in the cultivation of vegetables and fruits due to its killing effect on harmful insects. However, unconscious use of DIM in large amounts can also cause serious health problems. For these reasons, rapid and reliable detection of DIM from food samples is significant. In this study, a novel quartz crystal microbalance (QCM) sensor based on erbium molybdate incorporating sulfur-doped graphitic carbon nitride (EM/S-g-C<sub>3</sub>N<sub>4</sub>) and a molecularly imprinting polymer (MIP) was designed for DIM detection in apple juice samples. Firstly, an EM/S-g-C<sub>3</sub>N<sub>4</sub> nanocomposite with high purity was prepared under hydrothermal conditions at high temperatures over a long period of time. After the modification of the EM/S-g-C<sub>3</sub>N<sub>4</sub> nanocomposite on a QCM chip, the polymerization solution including N,N'-azobisisobutyronitrile (AIBN) as an initiator, ethylene glycol dimethacrylate (EGDMA) as a cross-linker, methacryloylamidoglutamic acid (MAGA) as a monomer, and DIM as an analyte was prepared. Then, the polymerization solution was dropped on an EM/S-g-C<sub>3</sub>N<sub>4</sub> nanocomposite modified QCM chip and an ultraviolet polymerization process was applied for the formation of the DIM-imprinted polymers on the EM/S-g-C<sub>3</sub>N<sub>4</sub> nanocomposite modified QCM chip. After the polymerization treatment, some characterization studies, including electrochemical, microscopic, and spectroscopic methods, were performed to illuminate the surface properties of the nanocomposite and the prepared QCM sensor. The values of the limit of quantification (LOQ) and the detection limit (LOD) of the prepared QCM sensor were as 1.0 × 10<sup>-9</sup> M and 3.3 × 10<sup>-10</sup> M, respectively. In addition, high selectivity, stability, reproducibility, and repeatability of the developed sensor was observed, providing highly reliable analysis results. Finally, thanks to the prepared sensor, it may be possible to detect pesticides from different food and environmental samples in the future. Quartz crystal microbalance ; Graphitic carbon nitride ; Ethylene glycol dimethacrylate ; Molecularly imprinted polymer ; Polymerization ; Detection limit ; Nanocomposite ; Materials science ; Chemical engineering ; Chemistry ; Polymer ; Chromatography ; Nuclear chemistry ; Adsorption ; Organic chemistry ; Photocatalysis ; Nanotechnology ; Methacrylic acid Analytical chemistry methods development ; Analytical Chemistry and Sensors ; Biosensors and Analytical Detection
Authors: Paul M. Neves | Joshua P. Wakefield | Shiang Fang | Haimi Nguyen | Linda Ye | J. G. Checkelsky
Source: npj Computational Materials (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

Crystal net catalog of model flat band materials Abstract Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat band dispersions; identification of candidate platforms plays an important role in these efforts. Here, we develop a high-throughput materials search for bulk crystalline flat bands by automated construction of uniform-hopping near-neighbor tight-binding models. We show that this approach captures many of the essential features relevant to identifying flat band lattice motifs in candidate materials in a computationally inexpensive manner, and is of use to identify systems for further detailed investigation as well as theoretical and metamaterials studies of model systems. We apply this algorithm to 139,367 materials in the Materials Project database and identify 63,076 materials that host at least one flat band elemental sublattice. We further categorize these candidate systems into at least 31,635 unique flat band crystal nets and identify candidates of interest from both lattice and band structure perspectives. This work expands the number of known flat band lattices that exist in physically realizable crystal structures and classifies the majority of these systems by the underlying lattice, providing additional insights for familiar (e.g., kagome, pyrochlore, Lieb, and dice) as well as previously unknown motifs. Net (polyhedron) ; Crystal (programming language) ; Materials science ; Crystallography ; Geometry ; Computer science ; Mathematics ; Chemistry ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Solid-state spectroscopy and crystallography
Authors: Zhancheng Li | Wenwei Liu | Yuebian Zhang | Hua Cheng | Shuang Zhang | Shuqi Chen
Source: PhotoniX (article, 2024-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical polarization manipulations with anisotropic nanostructures Abstract Over the past few decades, metasurfaces have revolutionized conventional bulky optics by providing an effective approach to manipulate optical waves at the subwavelength scale. This advancement holds great potential for compact, multifunctional, and reconfigurable optical devices. Notably, metasurfaces constructed with anisotropic nanostructures have exhibited remarkable capability in manipulating the polarization state of optical waves. Furthermore, they can be employed to achieve independent control of the amplitude and phase of optical waves in different polarization channels. This capability has garnered significant attention from the photonics community due to its unprecedented potential for polarization-selective and -multiplexed optical wave manipulation, offering versatile applications in optical imaging, communication, and detection. This paper reviews the design principles, representative works, and recent advancements in anisotropic nanostructures for optical polarization manipulation, detection, as well as polarization-selective and -multiplexed optical wave manipulation. Personal insights into further developments in this research area are provided. Nanostructure ; Polarization (electrochemistry) ; Anisotropy ; Materials science ; Nanotechnology ; Optoelectronics ; Optics ; Physics ; Chemistry Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Photonic Crystals and Applications
Authors: Jitao Ji | Jian Li | Zhizhang Wang | Xueyun Li | Jiacheng Sun | Junyi Wang | Bin Fang | Chen Chen | Xin Ye | Shining Zhu | Tao Li
Source: Nature Communications (article, 2024-09-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On-chip multifunctional metasurfaces with full-parametric multiplexed Jones matrix On-chip metasurface for guided wave radiation works as an upgrade of conventional grating couplers, enriching the interconnection between guided wave and free-space optical field. However, the number of controllable parameters in equivalent Jones matrix of on-chip metasurface is limited that restricts the channels for multiplexing. Here, a supercell design based on detour phase and geometric phase has been proposed to reach full-parametric modulation of Jones matrix. As proof of concept, four independent sets of amplitude-phase channels have been experimentally demonstrated through a single on-chip metasurface. Moreover, through joint modulation of three phase mechanisms including detour phase, geometric phase and propagation phase, the Jones matrix could be decoupled from forward- and backward-propagating guided waves for direction multiplexing. This work paves the way for guided wave radiation towards high-capacity multiplexing and may further extend its application in optical communications, optical displays and augmented/virtual reality. Multiplexing ; Chip ; Matrix (chemical analysis) ; Parametric statistics ; Computer science ; Materials science ; Telecommunications ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis