jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Shafiq | Ivar Kiitam | Paul Taklaja | Lauri Kütt | Kimmo Kauhaniemi | Ivo Palu
Source: IEEE Access (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Identification and Location of PD Defects in Medium voltage Underground Power Cables Using High Frequency Current Transformer Fault location is an important diagnostic task in condition monitoring of underground medium voltage cables. Available solutions are well capable of determining the location of a single partial discharge (PD) defect on a cable section. In case several PD defects are active simultaneously along a cable section, the interpretation of the measured data becomes complex to identify the presence of more than one PD sources. In this paper, experimental investigation of two PD defects/sources at different locations on a medium voltage (MV) cable section is presented. A high frequency current transformer is used for single end PD measurements. Time domain reflectometry-based in-depth study of the reflected pulses provides the most valuable information to identify the presence of PD sources which further leads to the location of the individual PD sources. In this paper, the proposed solution is presented for two PD sources, however, the same methodology can be extended to locate multiple PD sources on the cable. Reflectometry ; Partial discharge ; Transformer ; High voltage ; Voltage ; Power cable ; Current transformer ; Materials science ; Electrical engineering ; Computer science ; Acoustics ; Electronic engineering ; Time domain ; Engineering ; Physics High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Lightning and Electromagnetic Phenomena
Authors: Karl D. Hammond
Source: Computer Physics Communications (article, 2019-08-16)
Field: Materials Science — Surfaces, Coatings and Films

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS Molecular dynamics ; Point (geometry) ; Parallel computing ; Dynamics (music) ; Identification (biology) ; Computational science ; Computer science ; Statistical physics ; Algorithm ; Computational chemistry ; Mathematics ; Physics ; Chemistry ; Geometry ; Biology Electron and X-Ray Spectroscopy Techniques ; Ion-surface interactions and analysis ; Semiconductor materials and devices
Authors: Jiangen Wang | Honghong Yi | Xiaolong Tang | Shunzheng Zhao | Fengyu Gao
Source: Chemical Engineering Journal (article, 2019-12-03)
Field: Materials Science — Materials Chemistry

Simultaneous removal of SO2 and NOx by catalytic adsorption using γ-Al2O3 under the irradiation of non-thermal plasma: Competitiveness, kinetic, and equilibrium NOx ; Adsorption ; Chemistry ; Irradiation ; Chemical engineering ; Diffusion ; Catalysis ; Effluent ; Inorganic chemistry ; Environmental engineering ; Thermodynamics ; Organic chemistry ; Environmental science ; Combustion Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Gas Sensing Nanomaterials and Sensors
Authors: Pierre-Antoine Geslin | Mickaël Buchet | Takeshi Wada | Hidemi Kato
Source: Physical Review Materials (article, 2019-08-08)
Field: Materials Science — Materials Chemistry

Phase-field investigation of the coarsening of porous structures by surface diffusion Nano and microporous connected structures have attracted increasing attention in the past decades due to their high surface area, presenting interesting properties for a number of applications. These structures generally coarsen by surface diffusion, leading to an enlargement of the structure characteristic length scale. We propose to study this coarsening behavior using a phase-field model for surface diffusion. In addition to reproducing the expected scaling law, our simulations enable to investigate precisely the evolution of the topological and morphological characteristics along the coarsening process. In particular, we show that after a transient regime, the coarsening is self-similar as exhibited by the evolution of both morphological and topological features. In addition, the influence of surface anisotropy is discussed and comparisons with experimental tomographic observations are presented. Surface (topology) ; Materials science ; Diffusion ; Microporous material ; Scaling ; Anisotropy ; Surface diffusion ; Field (mathematics) ; Topological defect ; Anisotropic diffusion ; Phase (matter) ; Porosity ; Condensed matter physics ; Statistical physics ; Geometry ; Physics ; Thermodynamics ; Optics ; Mathematics ; Chemistry ; Physical chemistry Nanoporous metals and alloys ; Anodic Oxide Films and Nanostructures ; Advanced Mathematical Modeling in Engineering
Authors: Chenfeng Ding | Lingbo Huang | Xiaodong Yan | Francis Dunne | Song Hong | Jinle Lan | Yunhua Yu | Wei‐Hong Zhong | Xiaoping Yang
Source: Advanced Functional Materials (article, 2019-10-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Robust, Superelastic Hard Carbon with In Situ Ultrafine Crystals Abstract Advancement in developing superelastic carbon aerogels is highly demanded in new industry sectors, particularly in wearable functional electronics for artificial intelligence applications. However, it is very challenging to increase the compressive strength and electrical conductivity while lowering the density of carbon aerogels. Here, an ultralight and superelastic hard carbon aerogel with in situ ultrafine carbon crystals is reported. Based on a novel precursor prepared from self‐assembling bacterial cellulose and thiourea molecules, the resulting aerogel possesses a unique cellular structure and simultaneously exhibits remarkable compressive and electrical properties with ultralow density in addition to excellent compressive cyclability. Specifically, the normalized compression strength and electrical conductivity are up to 20 and 10 times, respectively, of reported carbon aerogels. Armed with the compressed aerogel electrodes, the supercapacitor exhibits excellent electrochemical performance in areal capacitance, rate capability, and high‐power cyclic stability. Furthermore, the supercapacitor displays distinguished pressure‐response capacitive signal and excellent signal cyclicality. This study provides a unique carbon aerogel for advanced wearable monitoring and energy storage systems. Materials science ; Aerogel ; Supercapacitor ; Compressive strength ; Carbon fibers ; Capacitance ; Composite material ; Nanotechnology ; Electrode ; Composite number Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Ali Kermanizadeh | David M. Brown | Wolfgang Moritz | Vicki Stone
Source: Scientific Reports (article, 2019-05-13)
Field: Materials Science — Materials Chemistry

The importance of inter-individual Kupffer cell variability in the governance of hepatic toxicity in a 3D primary human liver microtissue model The potential for nanomaterial (NM) translocation to secondary organs is a realistic prospect, with the liver one of the most important target organs. Traditional in vitro or ex vivo hepatic toxicology models are often limiting and/or troublesome (i.e. short life-span reduced metabolic activity, lacking important cell populations, high inter-individual variability, etc.). Building on previous work, this study utilises a 3D human liver microtissue (MT) model (MT composed of mono-culture of hepatocytes or two different co-culture MT systems with non-parenchymal cell (NPC) fraction sourced from different donors) to investigate the importance of inter-donor variability of the non-parenchymal cell population in the overall governance of toxicological response following exposure to a panel of NMs. To the best of our knowledge, this is the first study of its kind to investigate inter-donor variability in hepatic NPC population. The data showed that the Kupffer cells were crucial in dictating the overall hepatic toxicity following exposure to the materials. Furthermore, a statistically significant difference was noted between the two co-culture MT models. However, the trend for particle-induced biological responses was similar between the co-cultures (cytotoxicity, cytokine production and caspase activity). Therefore, despite the recognition of some discrepancies in the absolute values between the co-culture models, the fact that the trends and patterns of biological responses were comparable between the multi-cellular models we propose the 3D liver MT to be a valuable tool in particle toxicology. Kupffer cell ; Toxicity ; Population ; Ex vivo ; In vivo ; Biology ; Parenchyma ; Cell culture ; Cell biology ; Physiology ; Toxicology ; Pharmacology ; Bioinformatics ; Immunology ; Pathology ; Medicine ; Internal medicine ; Biotechnology ; Genetics ; Environmental health Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; 3D Printing in Biomedical Research
Authors: Attilio Naccarato | Antonio Tagarelli
Source: Separations (article, 2019-11-06)
Field: Chemistry — Analytical Chemistry

Recent Applications and Newly Developed Strategies of Solid-Phase Microextraction in Contaminant Analysis: Through the Environment to Humans The present review aims to describe the recent and most impactful applications in pollutant analysis using solid-phase microextraction (SPME) technology in environmental, food, and bio-clinical analysis. The covered papers were published in the last 5 years (2014–2019) thus providing the reader with information about the current state-of-the-art and the future potential directions of the research in pollutant monitoring using SPME. To this end, we revised the studies focused on the investigation of persistent organic pollutants (POPs), pesticides, and emerging pollutants (EPs) including personal care products (PPCPs), in different environmental, food, and bio-clinical matrices. We especially emphasized the role that SPME is having in contaminant surveys following the path that goes from the environment to humans passing through the food web. Besides, this review covers the last technological developments encompassing the use of novel extraction coatings (e.g., metal-organic frameworks, covalent organic frameworks, PDMS-overcoated fiber), geometries (e.g., Arrow-SPME, multiple monolithic fiber-SPME), approaches (e.g., vacuum and cold fiber SPME), and on-site devices. The applications of SPME hyphenated with ambient mass spectrometry have also been described. Solid-phase microextraction ; Pollutant ; Environmental chemistry ; Environmental analysis ; Environmental science ; Chemistry ; Mass spectrometry ; Gas chromatography–mass spectrometry ; Chromatography ; Organic chemistry Analytical chemistry methods development ; Mercury impact and mitigation studies ; Advanced Chemical Sensor Technologies
Authors: Andrey A. Koverga | Elizabeth Flórez | Ludovic Dorkis | José A. Rodríguez
Source: The Journal of Physical Chemistry C (article, 2019-03-15)
Field: Materials Science — Materials Chemistry

CO, CO<sub>2</sub>, and H<sub>2</sub>Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites In this work, a systematic study on the adsorption of atomic and molecular hydrogen and carbon oxides on cubic (001) and hexagonal (0001) WC surfaces by periodical density functional theory is reported. Calculations have been performed by employing the Perdew–Burke–Ernzerhof exchange correlation functional with van der Waals corrections to account for the dispersive force term. In addition, dipole corrections were applied for W- and C-terminated hexagonal WC(0001) surfaces. Good agreement is found between calculated and reported data for representative bulk properties. Regarding surface properties, our results indicate that atomic hydrogen adsorbs quite strongly while H2 does, in general, dissociatively on the studied surfaces, with very small energy barriers (<0.35 eV) for the cleavage of the H–H bonds. The C sites of the carbide play an essential role in the binding of H atoms and the cleavage of H–H bonds. Studies examining the interaction of tungsten carbide with CO and CO2 also evidence the importance of C sites. The reactivity of C- and W-terminated (0001) hexagonal WC surfaces significantly differs. Atomic hydrogen, carbon monoxide, and CO2 are more stable on a C- than on a W-terminated surface, and only this latter termination is able to cleave spontaneously a C–O bond of the CO2 molecule. This difference in reactivity may open a number of possibilities for fine-tuning the selectivity of the resulting material or designing compounds catalytically active for specific reactions by carefully adjusting the proportion of C, W, and mixed terminations during the synthesis procedure. van der Waals force ; Density functional theory ; Carbide ; Reactivity (psychology) ; Tungsten ; Carbon monoxide ; Adsorption ; Metal ; Carbon fibers ; Crystallography ; Hydrogen ; Chemistry ; Materials science ; Tungsten carbide ; Binding energy ; Computational chemistry ; Molecule ; Physical chemistry ; Catalysis ; Atomic physics ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies ; Catalysts for Methane Reforming
Authors: Jiahua Ye | Guoxin Zhuang | Yonglin Wen | Jinxin Wei | Jinghe Chen | Zanyong Zhuang | Yan Yu
Source: Chemical Engineering Journal (article, 2019-04-11)
Field: Chemistry — Inorganic Chemistry

Three-dimensional zigzag Prussian blue analogue and its derivates for bisphenol A scavenging: Inhomogeneous spatial distribution of FeIII in anisotropic etching of PBA Prussian blue ; Zigzag ; Anisotropy ; Scavenging ; Etching (microfabrication) ; Materials science ; Bisphenol A ; Condensed matter physics ; Nanotechnology ; Chemistry ; Composite material ; Optics ; Physics ; Organic chemistry ; Geometry ; Physical chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Xin‐Da Huang | Jia‐Ge Jia | Mohamedally Kurmoo | Song‐Song Bao | Li‐Min Zheng
Source: Dalton Transactions (article, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Interplay of anthracene luminescence and dysprosium magnetism by steric control of photodimerization Systematic control of the intermolecular pair-wise [4 + 4] photocycloaddition of a series of dysprosium phosphonates through fine-tuning of two different phosphonate ligands, one with a bidentate blocker and one with an anthracene antenna, both with alkyl substituents, reveals a size dependent rate. With bulky isopropyl on the diphosphonate blocker little response to UV light is observed. In contrast, compounds with ethyl which has less steric hindrance exhibit almost complete photocycloaddition. Interestingly, the alkyl substituents attached to anthracene monophosphonate have no evident effect on the reaction rate. Although no direct relationship can be found between the substitutions and the observed differences in field-induced single molecule magnetism, remarkable changes in magnetic dynamics are observed for complexes before and after the complete photocycloaddition reactions. Dysprosium ; Anthracene ; Luminescence ; Steric effects ; Chemistry ; Phosphonate ; Photochemistry ; Alkyl ; Magnetism ; Inorganic chemistry ; Materials science ; Organic chemistry ; Optoelectronics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Valeria Caponetti | Jakub Trzciński | Andrea Cantelli | Regina Tavano | Emanuele Papini | Fabrizio Mancin | Marco Montalti
Source: Frontiers in Chemistry (article, 2019-03-28)
Field: Materials Science — Materials Chemistry

Self-Assembled Biocompatible Fluorescent Nanoparticles for Bioimaging Fluorescence is a powerful tool for mapping biological events in real-time with high spatial resolution. Ultra-bright probes are needed in order to achieve high sensitivity: these probes are typically obtained by gathering a huge number of fluorophores in a single nanoparticle (NP). Unfortunately this assembly produces quenching of the fluorescence because of short-range intermolecular interactions. Here we demonstrate that rational structural modification of a well-known molecular fluorophore N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl) (NBD) produces fluorophores that self-assemble in nanoparticles in the biocompatible environment without any dramatic decrease of the fluorescence quantum yield. Most importantly, the resulting NP show, in an aqueous environment, a brightness which is more than six orders of magnitude higher than the molecular component in the organic solvent. Moreover, the NP are prepared by nanoprecipitation and they are stabilized only via non-covalent interaction, they are surprisingly stable and can be observed as individual bright spots freely diffusing in solution at a concentration as low as 1 nM. The suitability of the NP as biocompatible fluorescent probes was demonstrated in the case of HeLa cells by fluorescence confocal microscopy and MTS assays. Fluorophore ; Fluorescence ; Nanoparticle ; Biocompatible material ; Quantum yield ; Quenching (fluorescence) ; Nanotechnology ; Chemistry ; Fluorescence in the life sciences ; Fluorescence microscope ; Materials science Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Giuseppa Visalli | Alessio Facciolà | Monica Currò | Pasqualina Laganà | Vincenza La Fauci | Daniela Iannazzo | Alessandro Pistone | Angela Di Pietro
Source: International Journal of Environmental Research and Public Health (article, 2019-03-05)
Field: Materials Science — Materials Chemistry

Mitochondrial Impairment Induced by Sub-Chronic Exposure to Multi-Walled Carbon Nanotubes Human exposure to carbon nanotubes (CNTs) can cause health issues due to their chemical-physical features and biological interactions. These nanostructures cause oxidative stress, also due to endogenous reactive oxygen species (ROS) production, which increases following mitochondrial impairment. The aim of this in vitro study was to assess the health effects, due to mitochondrial dysfunction, caused by a sub-chronic exposure to a non-acutely toxic dose of multi walled CNTs (raw and functionalised). The A549 cells were exposed to multi-walled carbon nanotubes (MWCNTs) (2 µg mL<sup>-1</sup>) for 36 days. Periodically, cellular dehydrogenases, pyruvate dehydrogenase kinase 1 (PDK1), cytochrome c release, permeability transition pore (mPTP) opening, transmembrane potential (Δψ m), apoptotic cells, and intracellular ROS were measured. The results, compared to untreated cells and to positive control formed by cells treated with MWCNTs (20 µg mL<sup>-1</sup>), highlighted the efficiency of homeostasis to counteract ROS overproduction, but a <i>restitutio ad integrum</i> of mitochondrial functionality was not observed. Despite the tendency to restore, the mitochondrial impairment persisted. Overall, the results underlined the tissue damage that can arise following sub-chronic exposure to MWCNTs. Carbon nanotube ; Medicine ; Materials science ; Nanotechnology Nanoparticles: synthesis and applications ; Anesthesia and Neurotoxicity Research ; Carbon Nanotubes in Composites
Authors: Ming Zheng | Hailing Sun | K. W. Kwok
Source: NPG Asia Materials (article, 2019-09-26)
Field: Materials Science — Materials Chemistry

Mechanically controlled reversible photoluminescence response in all-inorganic flexible transparent ferroelectric/mica heterostructures Abstract The ability to reversibly control the luminescent properties of functional materials with diverse external stimuli, such as an electric field, strain, and temperature, is crucial for designing high-performance optical devices. Here, we demonstrate that a purely mechanical strain in a flexible mica substrate triggered by bending can be used to dramatically modify the photoluminescence response of a Pr-doped Ba 0.85 Ca 0.15 Ti 0.9 Zr 0.1 O 3 epitaxial thin film in a stable and repeatable manner with a large gauge factor of up to 6853. The strong dependence of the photoluminescence performance on the mechanical bending arises from strain-induced variations in the lattice symmetry of the host film and the local crystal field around the Pr 3+ . In particular, because of the nature of mica, the film structure exhibits excellent antifatigue characteristics after 10 4 bending cycles as well as high optical transparency in the range of 450–780 nm. This study provides a viable route for exploring the correlation between structural symmetry and photoluminescence in ferroelectric thin-film systems and offers new possibilities for developing all-inorganic, reconfigurable, transparent and flexible light sources, photodetectors, and wearable sensors. Materials science ; Photoluminescence ; Heterojunction ; Ferroelectricity ; Optoelectronics ; Mica ; Bending ; Thin film ; Epitaxy ; Nanotechnology ; Composite material ; Layer (electronics) Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Multiferroics and related materials
Authors: Zurab Guguchia | Dariusz J. Gawryluk | Marta Brzezinska | Stepan S. Tsirkin | Rustem Khasanov | Ekaterina Pomjakushina | Fabian O. von Rohr | Joel A. T. Verezhak | M. Zahid Hasan | Titus Neupert | Hubertus Luetkens | Alex Amato
Source: npj Quantum Materials (article, 2019-09-10)
Field: Materials Science — Materials Chemistry

Nodeless superconductivity and its evolution with pressure in the layered dirac semimetal 2M-WS2 Abstract Recently, the transition metal dichalcogenide (TMD) system 2M-WS 2 has been identified as a Dirac semimetal exhibiting both superconductivity with the highest T c ~ 8.5 K among all the TMD materials and topological surface states. Here we report on muon spin rotation ( μ SR) and density functional theory studies of microscopic SC properties and the electronic structure in 2M-WS 2 at ambient and under hydrostatic pressures ( p max = 1.9 GPa). The SC order parameter in 2M-WS 2 is determined to have single-gap s -wave symmetry. We further show a strong negative pressure effect on T c and on the SC gap Δ. This may be partly caused by the pressure induced reduction of the size of the electron pocket around the Γ-point. We also find that the superfluid density n s is weakly affected by pressure. The absence of a strong pressure effect on n s and the absence of a correlation between n s and T c in 2M-WS 2 , in contrast to the other SC TMDs T d -MoTe 2 and 2H-NbSe 2 , is explained in terms of its location in the optimal (ambient pressure) and above the optimal (under pressure) superconducting regions of the phase diagram and its large distance to the other possible competing or cooperating orders. Superconductivity ; Hydrostatic pressure ; Semimetal ; Dirac (video compression format) ; Phase diagram ; Ambient pressure ; Superfluidity ; Electronic structure ; Weyl semimetal 2D Materials and Applications ; Topological Materials and Phenomena ; Organic and Molecular Conductors Research
Authors: Carla P. Gomes | Junwen Bai | Yexiang Xue | Johan Björck | Brendan Rappazzo | Sebastian Ament | Richard Bernstein | Shufeng Kong | Santosh K. Suram | R. B. van Dover | John M. Gregoire
Source: MRS Communications (article, 2019-04-24)
Field: Materials Science — Materials Chemistry

CRYSTAL: a multi-agent AI system for automated mapping of materials’ crystal structures Crystal (programming language) ; Intermetallic ; Materials science ; Phase diagram ; Computer science ; Interpretation (philosophy) ; Phase (matter) ; Artificial intelligence ; Programming language ; Chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Topic Modeling