jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adéline Paris | Carl Duchesne | Éric Poulin
Source: Frontiers in Analytical Science (article, 2021-11-08)
Field: Chemistry — Analytical Chemistry

Establishing Multivariate Specification Regions for Incoming Raw Materials Using Projection to Latent Structure Models: Comparison Between Direct Mapping and Model Inversion Increasing raw material variability is challenging for many industries since it adversely impacts final product quality. Establishing multivariate specification regions for selecting incoming lot of raw materials is a key solution to mitigate this issue. Two data-driven approaches emerge from the literature for defining these specifications in the latent space of Projection to Latent Structure (PLS) models. The first is based on a direct mapping of good quality final product and associated lots of raw materials in the latent space, followed by selection of boundaries that minimize or best balance type I and II errors. The second rather defines specification regions by inverting the PLS model for each point lying on final product acceptance limits. The objective of this paper is to compare both methods to determine their advantages and drawbacks, and to assess their classification performance in presence of different levels of correlation between the quality attributes. The comparative analysis is performed using simulated raw materials and product quality data generated under multiple scenarios where product quality attributes have different degrees of collinearity. First, a simple case is proposed using one quality attribute to illustrate the methods. Then, the impact of collinearity is studied. It is shown that in most cases, correlation between the quality variable does not seem to influence classification performance except when the variables are highly correlated. A summary of the main advantages and disadvantages of both approaches is provided to guide the selection of the most appropriate approach for establishing multivariate specification regions for a given application. Collinearity ; Raw data ; Computer science ; Multivariate statistics ; Data mining ; Quality (philosophy) ; Latent variable ; Product (mathematics) ; Canonical correlation ; Projection (relational algebra) ; Statistics ; Artificial intelligence ; Machine learning ; Mathematics ; Algorithm Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Advanced Statistical Process Monitoring
Authors: Vyacheslav Romanov
Source: Computational Materials Science (article, 2021-08-10)
Field: Materials Science — Materials Chemistry

Deep-freeze graph training for latent learning Computer science ; Initialization ; Machine learning ; Graph ; Extrapolation ; Artificial intelligence ; Latent variable ; Data mining ; Theoretical computer science ; Mathematics Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Topic Modeling
Authors: Chao Wang | Hongting Pu | Xiaoyu Sui | Shiyu Zhou | Junhong Chen
Source: IEEE Transactions on Nanotechnology (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Hybrid Modeling and Sensitivity Analysis on Reduced Graphene Oxide Field-Effect Transistor The reduced graphene oxide (RGO) field-effect transistor (FET) has been developed and applied in various areas. However, the effective modeling and sensitivity analysis on RGO FET is still a very challenging problem due to the randomness of bandgap and density of states (DOS) in RGO. In this paper, we propose to solve the RGO FET modeling problem by integrating the data-driven thinking and the graphene FET model to develop a hybrid model. The proposed model takes advantages of the similarities between graphene and RGO to generalize the existing graphene FET model, and employs RGO FET drain-current data to characterize the specificity of the model. The basic idea in the proposed model is to modify the graphene DOS to approximate the RGO DOS so that the charge density, mobility and other parameters can be achieved through the approximated RGO DOS. We validate the model accuracy with the RGO FET based sensors that detect chemical concentrations in the aqueous environment. The RGO FET sensitivity analysis is also demonstrated to provide guidance for RGO FET application and manufacturing. Graphene ; Randomness ; Oxide ; Field-effect transistor ; Materials science ; Transistor ; Sensitivity (control systems) ; Nanotechnology ; Computer science ; Electronic engineering ; Electrical engineering ; Engineering ; Mathematics ; Voltage Graphene research and applications ; Graphene and Nanomaterials Applications ; Radiation Effects in Electronics
Authors: K. P. Andryushin | V. P. Sakhnenko | A. V. Turik | Л. А. Шилкина | Alexey Pavelko | С. И. Дудкина | Angela Rudskaya | Daniil Rudskiy | И. А. Вербенко | Sidek Hasbulatov | Л. А. Резниченко | Ivan A. Parinov | Shun‐Hsyung Chang | Hung‐Yu Wang
Source: Applied Sciences (article, 2021-01-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reasons for the High Electrical Conductivity of Bismuth Ferrite and Ways to Minimize It The reasons for the high electrical conductivity of bismuth ferrite due to its natural composite structure, structural non-stoichiometry, redox processes, and the boundary position in the perovskite family have been considered. It has been shown that it is possible to significantly (2–3 orders of magnitude) reduce the conductivity of BiFeO3 by introducing large-sized ions of rare-earth elements (REE: La, Pr, Nd, Sm, Eu, Gd with 0.94 ≤ R¯ ≤ 1.04 Å) in amounts of up to 10 mol %. An interpretation of the observed effects has been given. A consideration about the appropriateness of taking into account the presented results when developing devices using materials of the BiFeO3/REE type has been expressed. Bismuth ; Materials science ; Conductivity ; Electrical resistivity and conductivity ; Ferrite (magnet) ; Bismuth ferrite ; Stoichiometry ; Rare earth ; Condensed matter physics ; Metallurgy ; Composite material ; Chemistry ; Electrical engineering ; Physical chemistry ; Physics ; Optoelectronics ; Engineering ; Multiferroics Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Dielectric properties of ceramics
Authors: Matthias Weil
Source: Minerals (article, 2021-10-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystal Structure Refinements of the Lead(II) Oxoarsenates(V) Pb2As2O7, Pb(H2AsO4)2, Pb5(AsO4)3OH and NaPb4(AsO4)3 from Single-Crystal X-ray Data Single-crystals of lead(II) oxoarsenates(V) were grown from the melt (Pb2As2O7), from solution (Pb(H2AsO4)2 and Pb5(AsO4)3OH), and under hydrothermal conditions (NaPb4(AsO4)3). Crystal structure refinements from single-crystal X-ray diffraction data revealed isotypism for both Pb2As2O7 and Pb(H2AsO4)2 with the corresponding barium and phosphate phases. A quantitative comparison of the crystal structures showed a high similarity for the isotypic M2X2O7 structures (M = Pb, Ba; X = As, P), whereas for the M(H2XO4)2 structures only the pair Pb(H2AsO4)2 and Pb(H2PO4)2 is similar, but not Ba(H2AsO4)2. Pb5(AsO4)3OH adopts the apatite structure type in space group P63/m, with the hydroxyl group disordered around Wyckoff position 2 b (0, 0, 0) in the channels of the structure. NaPb4(AsO4)3 represents a lacunar apatite with two of the three metal positions occupationally disordered by Pb and Na. In contrast to a previous X-ray powder study of NaPb4(AsO4)3 that reported an apatite-type structure in space group P63/m, the current single-crystal data clearly revealed a symmetry reduction to space group P3¯. Hence, NaPb4(AsO4)3 is the first lacunar apatite that comprises only tetrahedral anions and adopts the belovite structure type. Apatite ; Crystal structure ; Crystallography ; Chemistry ; Hydrothermal circulation ; Single crystal ; Barium ; Materials science ; Mineralogy ; Inorganic chemistry ; Chemical engineering Crystal Structures and Properties ; X-ray Diffraction in Crystallography ; Inorganic Chemistry and Materials
Authors: Julinda Romauli Manullang | Rudy Agung Nugroho | Miftakhur Rohmah | Rudianto Rudianto | AMANDA QORYSUCHI
Source: Nusantara Bioscience (article, 2021-12-11)
Field: Materials Science — Materials Chemistry

Plant-extract-mediated biosynthesis of silver nanoparticles using Eleutherine americana bulb extract and its characterization Abstract. Manullang JR, Nugroho RA, Rohmah M, Rudianto, Qorysuchi A. 2021. Plant-extract-mediated biosynthesis of silver nanoparticles using Eleutherine americana bulb extract and its characterization. Nusantara Bioscience 13: 247-254. The plant-based biosynthesis of nanoparticles has gained increasing momentum due to being lower in cost and eco-friendly. This study aimed to biosynthesize nanoparticles from the bulb ethanolic extract of Eleutherine americana (Aubl.) Merr. ex K.Heyne (Ea-AgNPs), then characterize Ea-AgNPs and determine their phytochemical content and antioxidant capacity. The Ea-AgNPs were synthesized using ethanolic extract of E. americana bulb along with various concentrations of AgNO3 (0.5-4 mM). The Ea-AgNPs were then characterized using UV-VIS spectroscopic, Scanning Electron Microscopy/ Energy Dispersive X-ray (SEM/EDX), Transmission Electron Microscopy (TEM), X-ray Powder Diffractometry (XRD), and Fourier-Transform Infrared Spectroscopy (FTIR) techniques. The results indicated that E. americana can be used to reduce AgNO3 to synthesize Ea-AgNPs, indicated by color change, and had optimum UV/VIS spectra at 400 nm. The FTIR analysis found that Ea-AgNPs showed peaks at 2919, 2850, 1586, and 1031 cm1, containing several important biocompounds. Additionally, the XRD results found an amorphous Ea-AgNP peak with maximum intensity and proportion of silver occurring at 24 Theta. The particle size distribution curve of Ea-AgNPs showed a size of 105 nm. Furthermore, SEM/EDX analysis revealed an optical absorption characteristic peak at 3 keV. The EDX examination revealed three signals: a strong signal from the C atom (70.99 %), an O atom (28.95 %), and Ag atom (0.06 %). The TEM imaging also showed the characteristics of Ea-AgNPs. Some phytochemicals such as flavonoids, tannins, alkaloids, and saponins were found in Ea-AgNPs, with IC50 values of 45.30 ppm. Fourier transform infrared spectroscopy ; Silver nanoparticle ; Bulb ; Nuclear chemistry ; Chemistry ; Scanning electron microscope ; Transmission electron microscopy ; Nanoparticle ; Analytical Chemistry (journal) ; Amorphous solid ; Materials science ; Nanotechnology ; Botany ; Chemical engineering ; Crystallography ; Organic chemistry Nanoparticles: synthesis and applications ; Medicinal Plant Research ; Natural Products and Applications
Authors: Jacqueline M. Cole | David J. Gosztola | S.O. Sylvester
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Low-energy optical switching of SO<sub>2</sub> linkage isomerisation in single crystals of a ruthenium-based coordination complex Single crystals that behave as optical switches are desirable for a wide range of applications, from optical sensors to read-write memory media. A series of ruthenium-based complexes that exhibit optical switching in their single-crystal form <i>via</i> SO<sub>2</sub> linkage photoisomerisation are of prospective interest for these technologies. This study explores the optical switching behaviour in one such complex, <i>trans</i>-[Ru(SO<sub>2</sub>)(NH<sub>3</sub>)<sub>4</sub>(H<sub>2</sub>O)]tosylate<sub>2</sub> (1), in terms of its dark and photoinduced crystal structure, as well as its light and thermal decay characteristics, which are deduced by photocrystallography, single-crystal optical absorption spectroscopy and microscopy. Photocrystallography results reveal that a photoisomerisation level of 21.5(5)% is achievable in 1. Biphasic photochromic crystals of 1 were generated by applying green and then red light to switch on and off the η<sup>2</sup>-(OS)O photoisomer in different regions of a crystal. Heat is a known alternative to its thermal decay, whereby a method is demonstrated that employs optical absorption spectra to determine its activation energy of 30 kJ mol<sup>-1</sup>. This low-energy barrier to optical switching agrees well with computational studies on 1, as well as being comparable to activation energies in ruthenium-based nitrosyl linkage photoisomers that also display solid-state optical switching. Ruthenium ; Photochromism ; Isomerization ; Optical switch ; Absorption (acoustics) ; Absorption spectroscopy ; Crystal (programming language) ; Materials science ; Spectroscopy ; Molecular switch ; Single crystal ; Linkage isomerism ; Photochemistry ; 3D optical data storage ; Optoelectronics ; Chemistry ; Optics ; Molecule ; Crystallography ; Metal ; Catalysis ; Physics Molecular Sensors and Ion Detection ; Photochromic and Fluorescence Chemistry ; Polyoxometalates: Synthesis and Applications
Authors: Abdelhalim Brahimi | Nacerdine Bourouba | Juan Pablo Martínez Jiménez | Nacerdine Bouzit
Source: Revue des composites et des matériaux avancés (article, 2021-08-31)
Field: Materials Science — Materials Chemistry

A High Frequency Dielectric Behavior Modeling of a ReXTMnO2 Ternary Composite as an Equivalent Binary Mixture The goal of this paper is to study the dielectric behavior, in the ternary composites microwave domain, and simplifying ternaries models into binaries ones using time domain spectroscopy. We worked on three ternary composites made of epoxy resin (Re), manganese dioxide (MnO2) and one of three different titanates (XT): barium titanate (BT), calcium titanate (CT) or magnesium titanate (MT). These composites samples dielectric behavior is inspected over a frequency range from DC to 5 GHz. This aims to optimize the predictive modified Lichtenecker's law model (MLL) through a better smoothing shape factor making theoretical and experimental results very close to each other. The comparison between these results shows that the MLL model is pertinent for ternary mixtures (Re-XT-MnO2) with an appreciable accuracy degree. Another numerical approach applied to the Re-[Re-XT-MnO2] mixtures using a binary mixture model equivalent to the previous ternary one based on a simplified MLL expression and preserving the same mixture constituents. This model results are in good agreement not only with ternaries ones being modeled with this law but also with other modeling laws appreciated with binary composites. This study interest lies on these materials application in the telecommunications components miniaturization and in microwave electronic applications. Ternary operation ; Composite number ; Materials science ; Binary number ; Dielectric ; Composite material ; Mathematics ; Computer science ; Optoelectronics ; Arithmetic Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Microwave Dielectric Ceramics Synthesis
Authors: Yue Guo | Yixiong Liu | Yun-wu Wu | Hang Cao | Da Mo
Source: International Journal of Aerospace Engineering (article, 2021-10-04)
Field: Materials Science — Materials Chemistry

Design Optimization and Burst Speed Prediction of a Ti2AlNb Blisk The increasing demand for power, fuel efficiency, and safety of aeroengines has called for weight reduction and structural integrity examination of the critical components. This paper is aimed at performing a systematic investigation on the design of a high-speed Ti2AlNb blisk, including disc geometry optimization and burst speed prediction. Incorporating the design of the experimental approach and the commercial software has guaranteed that the optimization could be accomplished. Six key parameters were defined as variables with regard to the geometric dimensions whereas the safety factors were set as constraints to make the disc feasible. Sensitivity analysis has been conducted to study the effects of the variables on the safety factors and disc weight. Bore width, web width, and bore angle are identified to be the dominant factors regarding optimization. Results reveal that the bore width and web width are positively related to the safety factors at the cost of increasing the disc weight. On the contrary, the effects of the bore angle show the opposite trend. Finally, the achieved minimum disc weight is 15.2 kg with all the safety factors meeting the requirements. Upon completing the disc shape optimization, the burst speed was estimated using three elaborated methods. The comparisons between the numerical results and the experimental results indicate that the mean stress method is accurate when the correction coefficient is chosen properly. The local stress and strain method and the global plastic instability method also offer a precise prediction on the burst speed with errors of less than 5%. It could also be concluded that the predicted web failure in the radial direction of the disc is in good agreement with the experimental results. Sensitivity (control systems) ; Software ; Stress (linguistics) ; Safety factor ; Computer science ; Structural engineering ; Simulation ; Engineering High-Velocity Impact and Material Behavior ; Metallurgy and Material Forming ; Surface Treatment and Residual Stress
Authors: Gilchan Park | Line Pouchard
Source: Machine Learning Science and Technology (article, 2021-04-14)
Field: Materials Science — Materials Chemistry

Advances in scientific literature mining for interpreting materials characterization Abstract Using synchrotron light sources, such as the National Synchrotron Light Source II at Brookhaven National Laboratory, scientists in fields as diverse as physics, biology, and materials science, identify the atomic structure, chemical composition, or other important properties of varied specimens. x-ray spectroscopy from light sources is particularly valuable for materials research with vast information available about reference spectra in the scientific literature. However, as the technique is applicable to many science domains, searching for information about select x-ray spectroscopy spectra is impeded by the sheer number of publications. Moreover, useful information about the context of an experiment or figures presented in papers can be buried among the details, which takes time to assess. This work presents a scientific literature mining system that supports data acquisition, information extraction, and user interaction for referencing x-ray spectra identification and spectral interpretation. The goal is to provide efficient access to useful spectral data to researchers who may spend only a few days at a synchrotron light source. With this system, users browse a classification tree for papers arranged according to x-ray spectroscopic methods, chemical elements, and x-ray absorption spectroscopy edges. Relevant figures are extracted with sentences from the paper that explain them, known as ‘figure explanatory text.’ Notably, this system focuses on semantic aspects (logical analysis) to find figure explanatory text using deep contextualized word embeddings techniques and contains an interface to obtain labeled data from domain experts that is used to evaluate and improve the model. Context (archaeology) ; Computer science ; Characterization (materials science) ; Information retrieval ; Synchrotron ; Identification (biology) ; Data science ; Physics ; Optics ; Geography Machine Learning in Materials Science ; Topic Modeling ; Advanced Text Analysis Techniques
Authors: Andrei Gribok | David Porter | Kyle M. Paaren | Micah Gale | Scott Middlemas | Nancy Lybeck
Source: Journal of Nuclear Materials (article, 2021-08-25)
Field: Materials Science — Materials Chemistry

Automatic information extraction from neutron radiography imaging to estimate axial fuel expansion in EBR-II Neutron imaging ; Computer science ; Image processing ; Research reactor ; Swelling ; Algorithm ; Neutron ; Artificial intelligence ; Image (mathematics) ; Materials science ; Physics ; Nuclear physics Nuclear Materials and Properties ; Nuclear Physics and Applications ; Nuclear reactor physics and engineering
Authors: Kentaroh Yoshiwara | Seiya Watanabe | Yasunori Watanabe
Source: FEBS Letters (article, 2021-01-23)
Field: Materials Science — Materials Chemistry

Crystal structure of <scp>l</scp>‐rhamnose 1‐dehydrogenase involved in the nonphosphorylative pathway of <scp>l</scp>‐rhamnose metabolism in bacteria Several microorganisms can utilize l-rhamnose as a carbon and energy source through the nonphosphorylative metabolic pathway, in which l-rhamnose 1-dehydrogenase (RhaDH) catalyzes the NAD(P)<sup>+</sup> -dependent oxidization of l-rhamnose to l-rhamnono-1,4-lactone. We herein investigated the crystal structures of RhaDH from Azotobacter vinelandii in ligand-free, NAD<sup>+</sup> -bound, NADP<sup>+</sup> -bound, and l-rhamnose- and NAD<sup>+</sup> -bound forms at 1.9, 2.1, 2.4, and 1.6 Å resolution, respectively. The significant interactions with the 2'-phosphate group of NADP<sup>+</sup> , but not the 2'-hydroxyl group of NAD<sup>+</sup> , were consistent with a preference for NADP<sup>+</sup> over NAD<sup>+</sup> . The C5-OH and C6-methyl groups of l-rhamnose were recognized by specific residues of RhaDH through hydrogen bonds and hydrophobic contact, respectively, which contribute to the different substrate specificities from other aldose 1-dehydrogenases in the short-chain dehydrogenase/reductase superfamily. Bacteria ; Rhamnose ; Chemistry ; Biochemistry ; Metabolism ; Microbiology ; Biology ; Polysaccharide ; Genetics Enzyme Structure and Function ; Amino Acid Enzymes and Metabolism ; Diet, Metabolism, and Disease
Authors: Stefano Nejrotti | Francesco Marra | Emanuele Priola | Andrea Maranzana | Cristina Prandi
Source: The Journal of Organic Chemistry (article, 2021-06-08)
Field: Chemistry — Organic Chemistry

Gold(I)-Catalyzed Reactivity of Furan-ynes with <i>N</i>-Oxides: Synthesis of Substituted Dihydropyridinones and Pyranones The reactivity of "furan-ynes" in combination with pyridine and quinoline <i>N</i>-oxides in the presence of a Au(I) catalyst, has been studied, enabling the synthesis of three different heterocyclic scaffolds. Selective access to two out of the three possible products, a dihydropyridinone and a furan enone, has been achieved through the fine-tuning of the reaction conditions. The reactions proceed smoothly at room temperature and open-air, and were further extended to a broad substrate scope, thus affording functionalized dihydropyridinones and pyranones. Furan ; Chemistry ; Reactivity (psychology) ; Catalysis ; Quinoline ; Pyridine ; Substrate (aquarium) ; Enone ; Organic chemistry ; Combinatorial chemistry Catalytic Alkyne Reactions
Authors: Marija Gizdavic‐Nikolaidis | Júlia Moreira Pupe | Luciano Paulino Silva | Dragomir Stanisavljev | Darren Svirskis | Simon Swift
Source: Materials Chemistry and Physics (article, 2021-12-21)
Field: Materials Science — Polymers and Plastics

Composition tuning of scalable antibacterial polyaniline/chitosan composites through rapid enhanced microwave synthesis Polyaniline ; Nanoporous ; Materials science ; Composite number ; Chitosan ; Nanocomposite ; Aniline ; Polymerization ; Chemical engineering ; Composite material ; Aqueous solution ; Polymer ; Chemistry ; Nanotechnology ; Organic chemistry Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors