jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anders Krogh Mortensen | René Gislum | Johannes Ravn Jørgensen | Birte Boelt
Source: Agriculture (article, 2021-04-01)
Field: Chemistry — Analytical Chemistry

The Use of Multispectral Imaging and Single Seed and Bulk Near-Infrared Spectroscopy to Characterize Seed Covering Structures: Methods and Applications in Seed Testing and Research The objective of seed testing is to provide high-quality seeds in terms of high varietal identity and purity, germination capacity, and seed health. Across the seed industry, it is widely acknowledged that quality assessment needs an upgrade and improvement by inclusion of faster and more cost-effective techniques. Consequently, there is a need to develop and apply new techniques alongside the classical testing methods, to increase efficiency, reduce analysis time, and meet the needs of stakeholders in seed testing. Multispectral imaging (MSI) and near-infrared spectroscopy (NIRS) are both quick and non-destructive methods that attract attention in seed research and in the seed industry. This review addresses the potential benefits and challenges of using MSI and NIRS for seed testing with a comprehensive focus on applications in physical and physiological seed quality as well as seed health. Multispectral image ; Germination ; Quality (philosophy) ; Seed testing ; Computer science ; Biochemical engineering ; Agricultural engineering ; Environmental science ; Agronomy ; Engineering ; Biology ; Artificial intelligence ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Wheat and Barley Genetics and Pathology
Authors: Sun‐Je Kim | Changhyun Kim | Youngjin Kim | Jinsoo Jeong | Seokho Choi | Woojun Han | Jaisoon Kim | Byoungho Lee
Source: Sensors (review, 2021-07-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dielectric Metalens: Properties and Three-Dimensional Imaging Applications Recently, optical dielectric metasurfaces, ultrathin optical skins with densely arranged dielectric nanoantennas, have arisen as next-generation technologies with merits for miniaturization and functional improvement of conventional optical components. In particular, dielectric metalenses capable of optical focusing and imaging have attracted enormous attention from academic and industrial communities of optics. They can offer cutting-edge lensing functions owing to arbitrary wavefront encoding, polarization tunability, high efficiency, large diffraction angle, strong dispersion, and novel ultracompact integration methods. Based on the properties, dielectric metalenses have been applied to numerous three-dimensional imaging applications including wearable augmented or virtual reality displays with depth information, and optical sensing of three-dimensional position of object and various light properties. In this paper, we introduce the properties of optical dielectric metalenses, and review the working principles and recent advances in three-dimensional imaging applications based on them. The authors envision that the dielectric metalens and metasurface technologies could make breakthroughs for a wide range of compact optical systems for three-dimensional display and sensing. Dielectric ; Optics ; Miniaturization ; Materials science ; Optoelectronics ; Polarization (electrochemistry) ; Wavefront ; Computer science ; Nanotechnology ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Polydiacetylene-based materials and applications
Authors: George Victor Rocha Xavier | Hugerles S. Silva | Edson Guedes da Costa | Alexandre J. R. Serres | Nuno Borges Carvalho | Arnaldo S. R. Oliveira
Source: IEEE Access (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Detection, Classification and Location of Sources of Partial Discharges Using the Radiometric Method: Trends, Challenges and Open Issues In this article, it is provided a comprehensive survey on the most relevant research in the area of detection, classification and location of partial discharge (PD) sources using the radiometric or ultra high frequency (UHF) method, focusing mainly on the works related to the use of antennas. To the best of the authors knowledge, this is the first review paper that focuses on the application of antennas based on UHF method in the complete diagnosis of PD. Specifically, it is first presented the main contributions to the development and optimization of UHF sensors for application in the detection of PD sources. Second, articles that used the UHF method to identify different types of PD in high voltage equipment are described. Finally, the main contributions regarding the location of sources of defects using the radiometric method are presented. Summary of works in the area of UHF detection sensors, PD classification and PD location, with their respective contributions, are shown. Finally, research trends, challenging and open issues are discussed. The purpose of this article is to provide important information about the complete diagnosis of PD, which could be used to guide the development of more efficient techniques in this research area. Ultra high frequency ; Partial discharge ; Computer science ; Remote sensing ; Radiometric dating ; Telecommunications ; Voltage ; Electrical engineering ; Engineering ; Geography High voltage insulation and dielectric phenomena ; Electrostatic Discharge in Electronics ; Electrical Fault Detection and Protection
Authors: Huiwen Yu | Lili Guo | Mourad Kharbach | Wenjie Han
Source: Foods (review, 2021-04-08)
Field: Chemistry — Analytical Chemistry

Multi-Way Analysis Coupled with Near-Infrared Spectroscopy in Food Industry: Models and Applications Near-infrared spectroscopy (NIRS) is a fast and powerful analytical tool in the food industry. As an advanced chemometrics tool, multi-way analysis shows great potential for solving a wide range of food problems and analyzing complex spectroscopic data. This paper describes the representative multi-way models which were used for analyzing NIRS data, as well as the advances, advantages and limitations of different multi-way models. The applications of multi-way analysis in NIRS for the food industry in terms of food process control, quality evaluation and fraud, identification and classification, prediction and quantification, and image analysis are also reviewed. It is evident from this report that multi-way analysis is presently an attractive tool for modeling complex NIRS data in the food industry while its full potential is far from reached. The combination of multi-way analysis with NIRS will be a promising practice for turning food data information into operational knowledge, conducting reliable food analyses and improving our understanding about food systems and food processes. To the best of our knowledge, this is the first paper that systematically reports the advances on models and applications of multi-way analysis in NIRS for the food industry. Food industry ; Chemometrics ; Computer science ; Process (computing) ; Identification (biology) ; Food quality ; Biochemical engineering ; Quality (philosophy) ; Data science ; Data mining ; Risk analysis (engineering) ; Machine learning ; Engineering ; Chemistry ; Business Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Aaron Oliver | Sheila Podell | Agnieszka Pinowska | Jesse Traller | Sarah R. Smith | Ryan McClure | Alex Beliaev | Pavlo Bohutskyi | Eric A. Hill | Ariel Rabines | Hong Zheng | Lisa Zeigler Allen | Alan Kuo | Igor V. Grigoriev | Andrew E. Allen | David Hazlebeck | Eric E. Allen
Source: Scientific Reports (article, 2021-08-02)
Field: Materials Science — Biomaterials

Diploid genomic architecture of Nitzschia inconspicua, an elite biomass production diatom A near-complete diploid nuclear genome and accompanying circular mitochondrial and chloroplast genomes have been assembled from the elite commercial diatom species Nitzschia inconspicua. The 50 Mbp haploid size of the nuclear genome is nearly double that of model diatom Phaeodactylum tricornutum, but 30% smaller than closer relative Fragilariopsis cylindrus. Diploid assembly, which was facilitated by low levels of allelic heterozygosity (2.7%), included 14 candidate chromosome pairs composed of long, syntenic contigs, covering 93% of the total assembly. Telomeric ends were capped with an unusual 12-mer, G-rich, degenerate repeat sequence. Predicted proteins were highly enriched in strain-specific marker domains associated with cell-surface adhesion, biofilm formation, and raphe system gliding motility. Expanded species-specific families of carbonic anhydrases suggest potential enhancement of carbon concentration efficiency, and duplicated glycolysis and fatty acid synthesis pathways across cytosolic and organellar compartments may enhance peak metabolic output, contributing to competitive success over other organisms in mixed cultures. The N. inconspicua genome delivers a robust new reference for future functional and transcriptomic studies to illuminate the physiology of benthic pennate diatoms and harness their unique adaptations to support commercial algae biomass and bioproduct production. Phaeodactylum tricornutum ; Biology ; Ploidy ; Diatom ; Nitzschia ; Thalassiosira pseudonana ; Genome ; Genetics ; Genome size ; Evolutionary biology ; Botany ; Gene ; Phytoplankton ; Ecology Diatoms and Algae Research ; Algal biology and biofuel production ; Microbial Community Ecology and Physiology
Authors: Nguyen Thuy Chung | Yoon-Sik So | Woocheol Kim | Jung-Gu Kim
Source: Materials (article, 2021-11-02)
Field: Materials Science — Materials Chemistry

Evaluation of the Influence of the Combination of pH, Chloride, and Sulfate on the Corrosion Behavior of Pipeline Steel in Soil Using Response Surface Methodology External damage to buried pipelines is mainly caused by corrosive components in soil solution. The reality that numerous agents are present in the corrosive environment simultaneously makes it troublesome to study. To solve that issue, this study aims to determine the influence of the combination of pH, chloride, and sulfate by using a statistical method according to the design of experiment (DOE). Response surface methodology (RSM) using the Box-Behnken design (BBD) was selected and applied to the design matrix for those three factors. The input corrosion current density was evaluated by electrochemical tests under variable conditions given in the design matrix. The output of this method is an equation that calculates the corrosion current density as a function of pH, chloride, and sulfate concentration. The level of influence of each factor on the corrosion current density was investigated and response surface plots, contour plots of each factor were created in this study. Sulfate ; Corrosion ; Pipeline (software) ; Chloride ; Materials science ; Inorganic chemistry ; Chemistry ; Metallurgy ; Engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Ivana Gabelica | Lidija Ćurković | Vilko Mandić | Ivana Panžić | Davor Ljubas | Krešo Zadro
Source: Catalysts (article, 2021-09-22)
Field: Chemistry — Organic Chemistry

Rapid Microwave-Assisted Synthesis of Fe3O4/SiO2/TiO2 Core-2-Layer-Shell Nanocomposite for Photocatalytic Degradation of Ciprofloxacin In this work, magnetic nanoparticles based on magnetite were successfully prepared via rapid microwave-assisted synthesis. In order to obtain the ternary core–shell Fe3O4/SiO2/TiO2 nanocomposite, first magnetite (Fe3O4) nanoparticles were coated with a protective layer of silica (SiO2) and finally with titania (TiO2). The composite configuration comprising porous and photoactive shells should facilitate the removal of organic micropollutants (OMPs) from water. Furthermore, the magnetic core is critical for processing the management of the photocatalytic powder suspension. The magnetization of the prepared magnetic nanoparticles was confirmed by vibrating-sample magnetometry (VSM), while the structure and morphology of the core–shell nanocomposite were investigated by means of XRD, FTIR, and SEM. Adsorption and photocatalysis were evaluated by investigating the removal efficiency of ciprofloxacin (CIP) as a model OMP using the prepared magnetic core–shell nanocomposite under UV-A light irradiation. It was found that the Fe3O4/SiO2/TiO2 nanocomposite showed good synergistic adsorption and photocatalytic properties. The measurement of iron in eluate confirmed that no leaching occurred during the photocatalytic examination. The recovery of magnetic nanocomposite by an external magnetic field confirmed that the magnetically separated catalyst is highly suitable for recycling and reuse. Photocatalysis ; Nanocomposite ; Materials science ; Chemical engineering ; Adsorption ; Magnetite ; Magnetic nanoparticles ; Nanoparticle ; Fourier transform infrared spectroscopy ; Composite number ; Nanotechnology ; Catalysis ; Composite material ; Chemistry ; Metallurgy ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Toyin Shittu | Mohammednoor Altarawneh
Source: Nanotechnology Reviews (article, 2021-12-28)
Field: Materials Science — Materials Chemistry

Investigative properties of CeO <sub>2</sub> doped with niobium: A combined characterization and DFT studies Abstract Catalytic capacity of ceria mainly stems from a facile switch in the Ce oxidation states from +4 to +4 − x . While various experimental and computational studies pinpoint the reduction chemistry of Ce atom through the creation of oxygen vacancies, the analogous process when ceria surface is decorated with cations remains poorly understood. Where such results are available, a synergy between experimental and first principle calculation is scarce. Niobium materials are evolving and their use in catalysis is being widely investigated due to their high surface acidity and thermal and chemical stability. This study aims to report structural and electronic properties of various configurations of mixed Ce–Nb oxides and elaborates on factors that underpin potential catalytic improvements. Evaluations of the samples through X-ray diffraction (XRD), Fourier transform infrared (FTIR), N 2 -adsorption–desorption, scanning electron microscope (SEM), energy dispersive spectroscope (EDS), and thermogravimetric (TGA) analyses are examined and discussed. First principles density functional theory (DFT) calculations provide structural features of the Ce–Nb solutions at low concentration of Nb via computing atomic charge distribution. Contraction in the lattice parameter after Nb doping was confirmed with both XRD and DFT results. SEM analysis reveals particle growth at the loading of 50 wt%. FTIR results established the Ce–Nb–O bond at 1,100 cm −1 and the TGA analysis confirms the thermal stability of Nb-doped ceria. Tetrahedral O atoms demonstrate an increase in electronegativity and this in turn facilitates catalytic propensity of the material because the O atoms will exhibit higher affinity for adsorbed reactants. Cerium oxide (CeO 2 ) after Nb doping displays a noticeable band gap narrowing, confirming the possible improvement in the catalytic behavior. The 4d states of the Niobium pentoxide (Nb 2 O 5 ) is found to fill up the 4f states of CeO 2 around the Fermi energy level promoting electrons excitation in the CeO 2 . Reported electronic, structural, and thermal characteristics herein indicate promising catalytic applications of niobium-promoted ceria. Electronegativity ; Thermogravimetric analysis ; Density functional theory ; Niobium ; Catalysis ; Materials science ; Adsorption ; Thermal stability ; Fourier transform infrared spectroscopy ; Physical chemistry ; Doping ; Inorganic chemistry ; Analytical Chemistry (journal) ; Chemical engineering ; Computational chemistry ; Chemistry ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Chien Ing Yeo | Edward R. T. Tiekink | Jactty Chew
Source: Inorganics (article, 2021-06-14)
Field: Chemistry — Organic Chemistry

Insights into the Antimicrobial Potential of Dithiocarbamate Anions and Metal-Based Species Bacterial infection remains a worldwide problem that requires urgent addressing. Overuse and poor disposal of antibacterial agents abet the emergence of bacterial resistance mechanisms. There is a clear need for new approaches for the development of antibacterial therapeutics. Herein, the antibacterial potential of molecules based on dithiocarbamate anions, of general formula R(R’)NCS2(−), and metal salts of transition metals and main group elements, is summarized. Preclinical studies show a broad range of antibacterial potential, and these investigations are supported by appraisals of possible biological targets and mechanisms of action to guide chemical syntheses. This bibliographic review of the literature points to the exciting potential of dithiocarbamate-based therapeutics in the crucial battle against bacteria. Additionally, included in this overview, for the sake of completeness, is mention of the far fewer studies on the antifungal potential of dithiocarbamates and even less work conducted on antiparasitic behavior. Dithiocarbamate ; Antifungal ; Antimicrobial ; Antiparasitic ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Microbiology ; Medicine ; Biology ; Organic chemistry ; Materials science Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Kilian Colas | Susanne Doloczki | Mauricio Posada Urrutia | Christine Dyrager
Source: European Journal of Organic Chemistry (article, 2021-02-09)
Field: Materials Science — Materials Chemistry

Prevalent Bioimaging Scaffolds: Synthesis, Photophysical Properties and Applications Abstract This minireview describes the syntheses, structure‐photophysical properties relationship, and bioimaging applications of fluorescent coumarins, xanthenes, BODIPYs, and cyanines. Advantages and disadvantages of the emissive units are also discussed, as are general practical issues that need to be considered when using fluorophores in a biological setting. Chemistry ; Fluorescence ; Nanotechnology ; Combinatorial chemistry ; Materials science Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Photochromic and Fluorescence Chemistry
Authors: Rosita Diana | Barbara Panunzi
Source: Molecules (review, 2021-07-09)
Field: Chemistry — Spectroscopy

Zinc (II) and AIEgens: The “Clip Approach” for a Novel Fluorophore Family. A Review Aggregation-induced emission (AIE) compounds display a photophysical phenomenon in which the aggregate state exhibits stronger emission than the isolated units. The common term of “AIEgens” was coined to describe compounds undergoing the AIE effect. Due to the recent interest in AIEgens, the search for novel hybrid organic–inorganic compounds with unique luminescence properties in the aggregate phase is a relevant goal. In this perspective, the abundant, inexpensive, and nontoxic d10 zinc cation offers unique opportunities for building AIE active fluorophores, sensing probes, and bioimaging tools. Considering the novelty of the topic, relevant examples collected in the last 5 years (2016–2021) through scientific production can be considered fully representative of the state-of-the-art. Starting from the simple phenomenological approach and considering different typological and chemical units and structures, we focused on zinc-based AIEgens offering synthetic novelty, research completeness, and relevant applications. A special section was devoted to Zn(II)-based AIEgens for living cell imaging as the novel technological frontier in biology and medicine. Fluorophore ; Zinc ; Chemistry ; Fluorescence ; Optics ; Physics ; Organic chemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes
Authors: Konstantinos Karapiperis | M. Ortíz | José E. Andrade
Source: Computer Methods in Applied Mechanics and Engineering (article, 2021-08-23)
Field: Materials Science — Materials Chemistry

Data-Driven nonlocal mechanics: Discovering the internal length scales of materials Statistical physics ; Continuum mechanics ; Mechanics ; Classical mechanics ; Mathematics ; Calculus (dental) ; Physics ; Medicine Nonlocal and gradient elasticity in micro/nano structures ; Model Reduction and Neural Networks ; Thermoelastic and Magnetoelastic Phenomena
Authors: Ethan F. Bull-Vulpe | Marc Riera | Andreas W. Götz | Francesco Paesani
Source: The Journal of Chemical Physics (article, 2021-09-23)
Field: Materials Science — Materials Chemistry

MB-Fit: Software infrastructure for data-driven many-body potential energy functions Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams. Software ; Range (aeronautics) ; Computer science ; Quantum ; Potential energy ; Solvation ; Calculator ; Statistical physics ; Interface (matter) ; Physics ; Computational science ; Molecule ; Materials science ; Quantum mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Protein Structure and Dynamics