jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pao Ter Teo | Siti Koriah Zakaria | Nurulakmal Mohd Sharif | Anasyida Abu Seman | Mustaffa Ali Azhar Taib | Julie Juliewatty Mohamed | Mahani Yusoff | Abdul Hafidz Yusoff | Mardawani Mohamad | Arlina Ali | Mohamad Najmi Masri
Source: Crystals (article, 2021-04-19)
Field: Materials Science — Materials Chemistry

Application of General Full Factorial Statistical Experimental Design’s Approach for the Development of Sustainable Clay-Based Ceramics Incorporated with Malaysia’s Electric Arc Furnace Steel Slag Waste This study aims to optimize the composition (body formulation) and firing temperature of sustainable ceramic clay-based ceramics incorporated with electric arc furnace (EAF) steel slag waste using general full factorial design (GFFD). The optimization is necessary to minimize drawbacks of high iron oxide’s fluxing agent (originated from electric arc furnace, EAF steel slag waste), which led to severe surface defects and high closed porosity issue of the ceramics. Statistical analysis of GFFD including model adequacy checking, analysis of variance (ANOVA), interaction plots, regression model, contour plot and response optimizer were conducted in the study. The responses (final properties of ceramics) investigated were firing shrinkage, water absorption, apparent porosity, bulk density and modulus of rupture (MOR). Meanwhile, the factors employed in experimental parameters were weight percentage (wt.%) of EAF slag added and firing temperature. Upon statistical analysis, GFFD has deduced that wt.% amount of EAF slag added and firing temperatures are proven to significantly influence the final properties of the clay-based ceramic incorporated with EAF slag. The results of conducted statistical analysis were also highly significant and proven valid for the ceramics. Optimized properties (maximum MOR, minimum water absorption and apparent porosity) of the ceramic were attained at 50 wt.% of EAF slag added and firing temperature of 1180 °C. Electric arc furnace ; Slag (welding) ; Materials science ; Ceramic ; Metallurgy ; Porosity ; Absorption of water ; Factorial experiment ; Calcium oxide ; Composite material ; Mathematics Material Selection and Properties ; Optimal Experimental Design Methods ; Manufacturing Process and Optimization
Authors: Kévin Magra | Antonio Francés‐Monerris | Cristina Cebrián | Antonio Monari | Stefan Haacke | Philippe C. Gros
Source: European Journal of Inorganic Chemistry (article, 2021-12-02)
Field: Chemistry — Organic Chemistry

Bidentate Pyridyl‐NHC Ligands: Synthesis, Ground and Excited State Properties of Their Iron(II) Complexes and the Role of the fac/mer Isomerism Abstract Iron complexes are promising candidates for the development of sustainable molecular photoactive materials as an alternative to those based on precious metals such as Ir, Pt or Ru. These compounds possess metal‐ligand charge transfer (MLCT) transitions potentially of high interest for energy conversion or photocatalysis applications if the ultrafast deactivation via lower‐lying metal‐centred (MC) states can be impeded. Following an introduction describing the main design strategies used so far to increase the MLCT lifetimes, we review some of our latest contributions to the field regarding bidentate Fe(II) complexes comprising N‐heterocyclic carbene ligands. The discussion covers all aspects from their synthesis to their characterization via photophysical, electrochemical and computational techniques. The impact of bidentate coordination together with the configuration (facial and meridional isomers) is analysed, finally highlighting the current challenges in this promising area. Denticity ; Carbene ; Excited state ; Ligand (biochemistry) ; Chemistry ; Ground state ; Electrochemistry ; Metal ; Characterization (materials science) ; Photochemistry ; Computational chemistry ; Combinatorial chemistry ; Materials science ; Nanotechnology ; Catalysis ; Physical chemistry ; Organic chemistry ; Atomic physics ; Physics N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts
Authors: Beatrice Roberta Bricchi | Maria Sygletou | Luca Ornago | Giancarlo Terraneo | Francesco Bisio | Cristina Mancarella | Lorenzo Stasi | Francesco Rusconi | Erika Mogni | Matteo Ghidelli | Paolo Biagioni | Andrea Li Bassi
Source: Materials Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Optical and electronic properties of transparent conducting Ta:TiO<sub>2</sub> thin and ultra-thin films: the effect of doping and thickness The evolution of optical and electronic properties of Ta-doped TiO 2 films is investigated as thickness is decreased to 5 nm and as a function of Ta doping. The correlation with structural properties is discussed, showing a high degree of tunability. Doping ; Materials science ; Thin film ; Optoelectronics ; Nanotechnology ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Copper-based nanomaterials and applications
Authors: Lipiao Bao | Baolin Zhao | Mhamed Assebban | Marcus Halik | Frank Hauke | Andreas Hirsch
Source: Chemistry - A European Journal (article, 2021-03-26)
Field: Materials Science — Materials Chemistry

Covalent 2D Patterning, Local Electronic Structure and Polarization Switching of Graphene at the Nanometer Level A very facile and efficient protocol for the covalent patterning and properties tuning of graphene is reported. Highly reactive fluorine radicals were added to confined regions of graphene directed by laser writing on graphene coated with 1-fluoro-3,3-dimethylbenziodoxole. This process allows for the realization of exquisite patterns on graphene with resolutions down to 200 nm. The degree of functionalization, ranging from the unfunctionalized graphene to extremely high functionalized graphene, can be precisely tuned by controlling the laser irradiation time. Subsequent substitution of the initially patterned fluorine atoms afforded an unprecedented graphene nanostructure bearing thiophene groups. This substitution led to a complete switch of both the electronic structure and the polarization within the patterned graphene regions. This approach paves the way towards the precise modulation of the structure and properties of nanostructured graphene. Graphene ; Nanometre ; Materials science ; Covalent bond ; Nanotechnology ; Polarization (electrochemistry) ; Optoelectronics ; Chemistry ; Composite material Graphene research and applications ; Graphene and Nanomaterials Applications ; 2D Materials and Applications
Authors: Simon Zank | Jesús M. Fernández‐García | Anton J. Stasyuk | Alexander A. Voityuk | Marcel Krug | Miquel Solà | Dirk M. Guldi | Nazario Martı́n
Source: Angewandte Chemie (article, 2021-10-11)
Field: Chemistry — Organic Chemistry

Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C<sub>60</sub> Abstract The formation of supramolecular complexes between C 60 and a molecular nanographene endowed with both positive and negative curvatures is described. The presence of a corannulene moiety and the saddle shape of the molecular nanographene allows the formation of complexes with 1:1, 1:2, and 2:1 stoichiometries. The association constants for the three possible supramolecular complexes were determined by 1 H NMR titration. Furthermore, the stability of the three complexes was calculated by theoretical methods that also predict the photoinduced electron transfer from the curved nanographene to the electron acceptor C 60 . Time‐resolved transient absorption measurements on the ns‐time scale showed that the addition of C 60 to NG‐1 solutions and photo‐exciting them at 460 nm leads to the solvent‐dependent formation of new species, in particular the formation of the one‐electron reduced form of C 60 in benzonitrile was observed. Supramolecular chemistry ; Benzonitrile ; Electron transfer ; Electron acceptor ; Chemistry ; Moiety ; Crystallography ; Stoichiometry ; Photochemistry ; Physical chemistry ; Stereochemistry ; Crystal structure ; Organic chemistry Fullerene Chemistry and Applications ; Graphene research and applications ; Synthesis and Properties of Aromatic Compounds
Authors: Jesús C. Guzmán-Mínguez | V. Fuertes | Cecilia Granados‐Miralles | J.F. Fernández | Adrián Quesada
Source: Ceramics International (article, 2021-08-12)
Field: Materials Science — Materials Chemistry

Greener processing of SrFe12O19 ceramic permanent magnets by two-step sintering With an annual production amounting to 800 kilotons, ferrite magnets constitute the largest family of permanent magnets in volume, a demand that will only increase as a consequence of the rare-earth crisis. With the global goal of building a climate-resilient future, strategies towards a greener manufacturing of ferrite magnets are of great interest. A new ceramic processing route for obtaining dense Sr-ferrite sintered magnets is presented here. Instead of the usual sintering process employed nowadays in ferrite magnet manufacturing that demands long dwell times, a shorter two-step sintering is designed to densify the ferrite ceramics. As a result of these processes, dense SrFe12O19 ceramic magnets with properties comparable to state-of-the-art ferrite magnets are obtained. In particular, the SrFe12O19 magnet containing 0.2% PVA and 0.6% wt SiO2 reaches a coercivity of 164 kA/m along with a 93% relative density. A reduction of 31% in energy consumption is achieved in the thermal treatment with respect to conventional sintering, which could lead to energy savings for the industry of the order of 7.109 kWh per year. Magnet ; Materials science ; Sintering ; Ceramic ; Ferrite (magnet) ; Coercivity ; Metallurgy ; Composite material ; Mechanical engineering ; Condensed matter physics Magnetic Properties and Synthesis of Ferrites ; Magnetic Properties of Alloys ; Metallic Glasses and Amorphous Alloys
Authors: Alexandre Arnoult | Jonathan Colin
Source: Scientific Reports (article, 2021-04-30)
Field: Materials Science — Surfaces, Coatings and Films

Magnification inferred curvature for real-time curvature monitoring The in situ and real-time measurement of curvature changes of optically reflecting surfaces is a key element to better control bottom-up fabrication processes in the semiconductor industry, but also to follow or adjust mirror deformations during fabrication and use for space or optics industries. Despite progresses made in the last two decades thanks to laser deflectometry-based techniques, the community lacks an instrument, easy to use, robust to tough environments and easily compatible with a large range of fabrication processes. We describe here a new method, called magnification inferred curvature (MIC), based on the determination of the magnification factor of the virtual image size of a known object created by a reflecting curved surface (the substrate) acting as a spherical mirror. The optical formalism, design, and proof of concept are presented. The precision, accuracy, and advantages of the MIC method are illustrated from selected examples taken from real-time growth monitoring and compared with state-of-the-art laser deflectometry-based instruments. Curvature ; Magnification ; Optics ; Fabrication ; Laser ; Computer science ; Physics ; Geometry ; Mathematics Optical Coatings and Gratings ; Near-Field Optical Microscopy ; Thin-Film Transistor Technologies
Authors: Andrea Pedrielli | Pablo de Vera | Paolo E. Trevisanutto | Nicola M. Pugno | Rafael Garcia‐Molina | Isabel Abril | Simone Taioli | Maurizio Dapor
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Electronic excitation spectra of cerium oxides: from <i>ab initio</i> dielectric response functions to Monte Carlo electron transport simulations Nanomaterials made of cerium oxides CeO<sub>2</sub> and Ce<sub>2</sub>O<sub>3</sub> have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising materials to enhance hadrontherapy effectiveness in oncological treatments. To elucidate the physico-chemical mechanisms involved in these processes, it is of paramount importance to know the electronic excitation spectra of these oxides, which are obtained here through high-accuracy linear-response time-dependent density functional theory calculations. In particular, the macroscopic dielectric response functions <i></i> of both bulk CeO<sub>2</sub> and Ce<sub>2</sub>O<sub>3</sub> are derived, which compare remarkably well with the available experimental data. These results stress the importance of appropriately accounting for local field effects to model the dielectric function of metal oxides. Furthermore, we reckon the energy loss functions Im(-1/<i></i>) of the materials, including the accurate evaluation of the momentum transfer dispersion from first-principles calculations. In this respect, by using Mermin-type parametrization we are able to model the contribution of different electronic excitations to the dielectric loss function. Finally, from the knowledge of the electron inelastic mean free path, together with the elastic mean free path provided by the relativistic Mott theory, we carry out statistical Monte Carlo (MC) electron transport simulations to reproduce the major features of the reported experimental reflection electron energy loss (REEL) spectra of cerium oxides. The good agreement with REEL experimental data strongly supports our approach based on MC modelling, whose main inputs were obtained using <i>ab initio</i> calculated electronic excitation spectra in a broad range of momentum and energy transfers. Excitation ; Cerium ; Ab initio ; Monte Carlo method ; Electronic structure ; Atomic physics ; Electron ; Valence electron ; Spectral line ; Valence (chemistry) ; Ab initio quantum chemistry methods ; Materials science ; Molecular physics ; Condensed matter physics ; Physics ; Molecule ; Quantum mechanics Catalytic Processes in Materials Science ; Radioactive element chemistry and processing ; Gas Sensing Nanomaterials and Sensors
Authors: U. Amaldi | Nader Alharbi | P. Riboni | M. Karppinen | Diego Perini | G. Le Godec | Davide Aguglia | D. Tommasini | E. Ravaioli | Vittorio Ferrentino | M. Vaziri | E. Benedetto
Source: CERN Document Server (European Organization for Nuclear Research) (article, 2021-06-05)
Field: Chemistry — Spectroscopy

SIGRUM - A SUPERCONDUCTING ION GANTRY WITH RIBONI’S UNCONVENTIONAL MECHANICS This report describes the conceptual design of a 430 MeV/u carbon ion gantry that is based on superconducting (SC) magnets and features a novel mechanical support. This gantry is at least ten times lighter than the ones existing at present. Two different configurations have been studied, a first one based on superconducting canted cosine-theta magnets operating at 4 T, and a second one based on superconducting cosine-theta magnets operating at 3 T. The second configuration, though less compact than the first one, makes use of already consolidated technologies developed at CERN on accelerators magnets and should allow the manufacture and installation of such a gantry with minimal R&amp;D effort, within less than one decade. Superconductivity ; Physics ; Condensed matter physics Mass Spectrometry Techniques and Applications
Authors: Fariba Abbasi | Mohammad Reza Samaei | Hassan Hashemi | Amir Savardashtaki | Abooalfazl Azhdarpoor | Mohammad Javad Fallahi | Mahrokh Jalili | Sylvain Billet
Source: Journal of Environmental Health Science and Engineering (article, 2021-04-30)
Field: Materials Science — Materials Chemistry

The toxicity of SiO2 NPs on cell proliferation and cellular uptake of human lung fibroblastic cell line during the variation of calcination temperature and its modeling by artificial neural network The online version contains supplementary material available at 10.1007/s40201-021-00663-4. Calcination ; Crystallization ; Nuclear chemistry ; Nanoparticle ; Fourier transform infrared spectroscopy ; Catalysis ; Cell growth ; Bromide ; Chemistry ; Materials science ; Chemical engineering ; Nanotechnology ; Biochemistry ; Inorganic chemistry ; Organic chemistry Nanoparticles: synthesis and applications ; Bone Tissue Engineering Materials ; Inhalation and Respiratory Drug Delivery
Authors: Totaro Imasaka | Tomoko Imasaka
Source: Journal of Chromatography A (review, 2021-02-27)
Field: Chemistry — Spectroscopy

Femtosecond ionization mass spectrometry for chromatographic detection Mass spectrometry ; Atmospheric-pressure laser ionization ; Photoionization ; Ionization ; Electron ionization ; Direct electron ionization liquid chromatography–mass spectrometry interface ; Chemistry ; Fragmentation (computing) ; Chemical ionization ; Ambient ionization ; Analyte ; Femtosecond ; Chromatography ; Ion source ; Analytical Chemistry (journal) ; Laser ; Ion ; Physics ; Organic chemistry ; Optics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety
Authors: Jiajie Zang | Jiacheng Wang | Jianwen Zhang | Jianqiao Zhou
Source: IET Generation Transmission & Distribution (article, 2021-07-20)
Field: Materials Science — Materials Chemistry

Overview of grounding schemes for solid‐state transformers in distribution networks Abstract Proposed to be the critical enabling component for future distribution networks, solid‐state transformers (SSTs) have drawn much attention lately. They have a massive potential to help reduce size and weight, improve efficiency, integrate microgrids, renewables and energy storages in distribution systems, and can fulfil multiple grid functions such as bidirectional power flow control, fault isolation, system reconfiguration, and post‐fault restoration. The introduction of these power electronics devices in distribution systems, however, also brings new challenges to the grid. Extra levels of electromagnetic interference, stray current, and personnel safety are among the most prominent practical issues that proper grounding arrangements can address. In this paper, considerations that should be factored into the grounding scheme design for SST ports with different voltage forms and levels are thoroughly reviewed and summarised. The characteristics of various grounding schemes used in AC and DC distribution systems are evaluated and compared in detail from different perspectives. Based on the comprehensive review, several combinations of grounding schemes are recommended for typical SSTs. In addition, the inclusion of new relay protection devices in the SST grounding scheme design, considering their characteristics and unique requirements, to enhance protection and reliability is also discussed. Ground ; Transformer ; Computer science ; Reliability engineering ; Electrical engineering ; Engineering ; Voltage High voltage insulation and dielectric phenomena ; Lightning and Electromagnetic Phenomena ; Power Transformer Diagnostics and Insulation
Authors: Paulo Rodrigo Dapper | Hinoel Zamis Ehrendring | Fernanda Pacheco | Roberto Christ | Giovanna Costella Menegussi | Maria Fernanda de Oliveira | Bernardo Fonseca Tutikian
Source: Sustainability (article, 2021-12-03)
Field: Materials Science — Materials Chemistry

Ballistic Impact Resistance of UHPC Plates Made with Hybrid Fibers and Low Binder Content This study assesses the ballistic impact strength of thin plates made of ultra-high-performance concrete (UHPC) with low cement content (250 kg/m3) and volumes of 80% steel and 20% polypropylene (PP) hybrid fibers. The plates were prepared with thicknesses of 30, 50, and 70 mm and fiber volume ratios of 1.5% and 3.0%. Compressive strength, flexural tensile strength, residual strength, and ballistic impact strength were determined using experimental methods. Test results showed that regardless of fiber content, the UHPC specimens prepared with the hybrid fibers showed similar performance against ballistic impact, exerting relatively low impact energy below 1000 J. The UHPC3.0 mixture made with 3.0% hybrid fiber content exhibited the best performance in terms of energy absorption and spalling resistance at impact energy levels greater than 4000 J. Plate sections with thicknesses of 7 mm showed class III performance (highest level), as recommended for military-based applications. Materials science ; Composite material ; Ultimate tensile strength ; Flexural strength ; Ballistic impact ; Izod impact strength test ; Spall ; Fiber ; Impact resistance ; Compressive strength ; Polypropylene ; Composite number High-Velocity Impact and Material Behavior ; Fire effects on concrete materials ; Innovative concrete reinforcement materials
Authors: Ioan-Bogdan Magdău | Thomas F. Miller
Source: Macromolecules (article, 2021-03-18)
Field: Materials Science — Materials Chemistry

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling Automated identification and classification of ion-solvation sites in diverse chemical systems will improve the understanding and design of polymer electrolytes for battery applications. We introduce a machine learning approach to classify and characterize ion-solvation environments based on feature vectors extracted from all-atom simulations. This approach is demonstrated in poly(3,4-propylenedioxythiophene), which is a promising candidate polymer binder for Li-ion batteries. In the dry polymer, four distinct Li+ solvation environments are identified close to the backbone of the polymer. Upon swelling of the polymer with propylene carbonate solvent, the nature of Li+ solvation changes dramatically, featuring a rapid diversification of solvation environments. This application of machine learning can be generalized to other polymer condensed-phase systems to elucidate the molecular mechanisms underlying ion solvation. Solvation ; Polymer ; Propylene carbonate ; Materials science ; Ion ; Solvent ; Polymer electrolytes ; Implicit solvation ; Electrolyte ; Swelling ; Chemical physics ; Chemistry ; Nanotechnology ; Organic chemistry ; Physical chemistry ; Composite material ; Ionic conductivity Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Advanced Battery Technologies Research