jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ghada El Jamal | T. Gouder | R. Eloirdi | E. A. Tereshina-Chitrova | Lukáš Horák | Mats Jönsson
Source: Dalton Transactions (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Mixed H<sub>2</sub>O/H<sub>2</sub> plasma-induced redox reactions of thin uranium oxide films under UHV conditions X-ray photoelectron spectroscopy (XPS) has been used to study the effect of mixed H<sub>2</sub>O/H<sub>2</sub> gas plasma on the surfaces of UO<sub>2</sub>, U<sub>2</sub>O<sub>5</sub> and UO<sub>3</sub> thin films at 400 °C. The experiments were performed <i>in situ</i> under ultra-high vacuum conditions. Deconvolution of the U4f<sub>7/2</sub> peaks into U(IV), U(V) and U(VI) components revealed the surface composition of the films after 10 min plasma exposure as a function of H<sub>2</sub> concentration in the feed gas of the plasma. Some selected films (unexposed and exposed) were also analysed using grazing-incidence X-ray diffraction (GIXRD). The XPS results show that U(V) is formed as a major product upon 10 minutes exposure of UO<sub>3</sub> by a mixed H<sub>2</sub>O/H<sub>2</sub> plasma in a fairly wide H<sub>2</sub> concentration range. When starting with U(V) (U<sub>2</sub>O<sub>5</sub>), rather high H<sub>2</sub> concentrations are needed to reduce U(V) to U(IV) in 10 minutes. In the plasma induced oxidation of UO<sub>2</sub>, U(V) is never observed as a major product after 10 minutes and it would seem that once U(V) is formed in the oxidation of UO<sub>2</sub> it is rapidly oxidized further to U(VI). The grazing incidence X-ray diffraction analysis shows that there is a considerable impact of the plasma and heating conditions on the crystal structure of the films in line with the change of the oxidation state. This structural difference is proposed to be the main kinetic barrier for plasma induced transfer between U(IV) and U(V) in both directions. X-ray photoelectron spectroscopy ; Uranium ; Redox ; Thin film ; Oxide ; Plasma ; Analytical Chemistry (journal) ; Uranium oxide ; Chemistry ; Materials science ; Inorganic chemistry ; Chemical engineering ; Nanotechnology ; Metallurgy ; Physics Nuclear Materials and Properties ; Radioactive element chemistry and processing ; High-Temperature Coating Behaviors
Authors: Giada Moroni | Donato Calabria | Arianna Quintavalla | Marco Lombardo | Mara Mirasoli | Aldo Roda | Antimo Gioiello
Source: ChemPhotoChem (article, 2021-09-14)
Field: Chemistry — Organic Chemistry

Thermochemiluminescence‐Based Sensitive Probes: Synthesis and Photophysical Characterization of Acridine‐Containing 1,2‐Dioxetanes Focusing on Fluorophore Push‐Pull Effects Abstract N ‐substituted acridine‐containing 1,2‐dioxetanes have been recently proposed as thermochemiluminescence (TCL) universal labels for bioanalytical applications. The TCL properties of these compounds markedly depend on the nature of substituents of the acridine ring. In the attempt to obtain new TCL probes with improved properties and stability, the push‐pull approach was adopted, in which both electron withdrawing and electron donating groups are present in the acridine moiety. The results have been useful to better understand the role of the different decorations at the acridine fluorophore in modulating the photophysical properties and the activation parameters of 1,2‐dioxetane labels. Moreover, the great versatility and innovation of these molecules make them extremely attractive for bioanalytical applications, in particular as labels for immune‐ and gene‐probe assays. Acridine ; Fluorophore ; Moiety ; Fluorescence ; Combinatorial chemistry ; Chemistry ; Bioanalysis ; Photochemistry ; Characterization (materials science) ; Dioxetane ; Molecule ; Acridine derivatives ; Nanotechnology ; Materials science ; Stereochemistry ; Chemiluminescence ; Organic chemistry ; Optics ; Physics Synthesis and Biological Evaluation ; Luminescence and Fluorescent Materials ; Fluorine in Organic Chemistry
Authors: Daniel Garcia-Osorio | Helton Pereira Nogueira | Josué M. Gonçalves | Sérgio H. Toma | Sergi Garcia‐Segura | Koiti Araki
Source: Materials Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

SPION-decorated organofunctionalized MCM48 silica-based nanocomposites for magnetic solid-phase extraction (a) Cubic structures formed by CTAB above critical micellar concentration used as a template to generate highly ordered mesoporous silica. (b) Photo showing the magnetic recovery of MCM48/SPION/C8 nanocomposite in 60 s. Nanocomposite ; Mesoporous silica ; Materials science ; Extraction (chemistry) ; Chemical engineering ; Solid phase extraction ; Phase (matter) ; Mesoporous material ; Chromatography ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Iron oxide chemistry and applications
Authors: Pascal Rusch | Denis Pluta | Franziska Lübkemann | Dirk Dorfs | Dániel Zámbó | Nadja C. Bigall
Source: ChemPhysChem (article, 2021-11-04)
Field: Materials Science — Materials Chemistry

Temperature and Composition Dependent Optical Properties of CdSe/CdS Dot/Rod‐Based Aerogel Networks Employing nanocrystals (NCs) as building blocks of porous aerogel network structures allows the conversion of NC materials into macroscopic solid structures while conserving their unique nanoscopic properties. Understanding the interplay of the network formation and its influence on these properties like size-dependent emission is a key to apply techniques for the fabrication of novel nanocrystal aerogels. In this work, CdSe/CdS dot/rod NCs possessing two different CdSe core sizes were synthesized and converted into porous aerogel network structures. Temperature-dependent steady-state and time-resolved photoluminescence measurements were performed to expand the understanding of the optical and electronic properties of these network structures generated from these two different building blocks and correlate their optical with the structural properties. These investigations reveal the influence of network formation and aerogel production on the network-forming nanocrystals. Based on the two investigated NC building blocks and their aerogel networks, mixed network structures with various ratios of the two building blocks were produced and likewise optically characterized. Since the different building blocks show diverse optical response, this technique presents a straightforward way to color-tune the resulting networks simply by choosing the building block ratio in connection with their quantum yield. Aerogel ; Materials science ; Nanocrystal ; Quantum dot ; Photoluminescence ; Nanotechnology ; Fabrication ; Nanoscopic scale ; Block (permutation group theory) ; Porosity ; Optoelectronics ; Composite material Quantum Dots Synthesis And Properties ; ZnO doping and properties ; Carbon and Quantum Dots Applications
Authors: Luca Bergamini | Bigeng Chen | Daniel Traviss | Yudong Wang | C.H. de Groot | Jeffrey M. Gaskell | David W. Sheel | Nerea Zabala | Javier Aizpurua | Otto L. Muskens
Source: Nanophotonics (article, 2021-08-07)
Field: Materials Science — Polymers and Plastics

Single‐nanoantenna driven nanoscale control of the VO <sub>2</sub> insulator to metal transition Abstract The ultrafast concentration of electromagnetic energy in nanoscale volumes is one of the key features of optical nanoantennas illuminated at their surface plasmon resonances. Here, we drive the insulator to metal phase transition in vanadium dioxide (VO 2 ) using a laser‐induced pumping effect obtained by positioning a single gold nanoantenna in proximity to a VO 2 thermochromic material. We explore how the geometry of the single nanoantenna affects the size and permittivity of the nanometer‐scale VO 2 regions featuring phase transition under different pumping conditions. The results reveal that a higher VO 2 phase transition effect is obtained for pumping of the longitudinal or transversal localized surface plasmon depending on the antenna length. This characterization is of paramount importance since the single nanoantennas are the building blocks of many plasmonic nanosystems. Finally, we demonstrate the picosecond dynamics of the VO 2 phase transition characterizing this system, useful for the realization of fast nano‐switches. Our work shows that it is possible to miniaturize the hybrid plasmonic‐VO 2 system down to the single‐antenna level, still maintaining a controllable behavior, fast picosecond dynamics, and the features characterizing its optical and thermal response. Plasmon ; Materials science ; Ultrashort pulse ; Picosecond ; Nanoscopic scale ; Surface plasmon ; Phase transition ; Optoelectronics ; Nanophotonics ; Permittivity ; Optics ; Nanotechnology ; Laser ; Dielectric ; Condensed matter physics ; Physics Transition Metal Oxide Nanomaterials ; Plasmonic and Surface Plasmon Research ; Optical Wireless Communication Technologies
Authors: A. Loui | J. McCarrick | William McLean
Source: Corrosion Science (article, 2021-07-22)
Field: Materials Science — Materials Chemistry

Uranium hydride corrosion. I New insights into the Condon-Kirkpatrick model of uranium hydride formation rate Hydride ; Uranium ; Corrosion ; Hydrogen ; Solubility ; Chemistry ; Thermodynamics ; Inorganic chemistry ; Rate equation ; Metallurgy ; Physical chemistry ; Materials science ; Kinetics ; Physics ; Organic chemistry Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear reactor physics and engineering
Authors: Stefan Bruns | Chris Britze | Michael Vergoehl | A. Feller | Stefan Meining
Source: International Conference on Space Optics — ICSO 2020 (article, 2021-06-11)
Field: Materials Science — Surfaces, Coatings and Films

UV bandpass filters based on Ta2O5 and ZrO2 for solar observation In the present article, complex optical UV bandpass filters with tantalum pentoxide and zirconium dioxide as high refractive index materials, respectively, have been manufactured on the EOSS® sputtering system. Four different bandpass filters with central wavelengths between 316 nm and 399 nm and a blocking up to 1100 nm were realized. Transmittance of the filters was higher than 80% although the band pass was located close to the absorption edge of the high index material. For two of the filters, ZrO<sub>2</sub> was used as the high index material. It is demonstrated that the ZrO<sub>2</sub> containing filters have very good optical properties and ZrO<sub>2</sub> is a good alternative to the use of the costly HfO<sub>2</sub>. The bandpass filters will be used as order-sorting filters for the grating spectrograph of the Sunrise UV Spectropolarimeter and Imager (SUSI) onboard the balloon-borne solar observatory Sunrise III. The filters are designed to filter out unwanted light that hits the detectors. The observatory will be launched in June 2022. Among other topics, the mission is dedicated to the investigation of magnetic fields and convective plasma flows in the lower solar atmosphere. Band-pass filter ; Materials science ; Optical filter ; Optics ; Optoelectronics ; Absorption (acoustics) ; Refractive index ; Physics Optical Coatings and Gratings ; GaN-based semiconductor devices and materials ; Analytical Chemistry and Sensors
Authors: Ensaf Sultan Alwan | Rafat M. Mohareb
Source: Organic Communications (article, 2021-07-17)
Field: Chemistry — Organic Chemistry

Synthesis of biologically active chromene, coumarin, azole, azine and thiophene derivatives from 1,3-diketone In the present review, we discuss new and diverse methods for synthesizing chromene, coumarin, pyrimidine, pyridine, pyrazole, thiazole and thiophene derivatives from 1,3-diketones, according to Knoevenagel condensation, Michael addition, Hantzsch reaction, and Gewald's reaction. Various catalysts and reagents were used to complete the cyclization processes. Most of the produced compounds showed remarkable activity against different types of cancer cell lines and toward Gram-negative and Gram-positive bacteria. Furthermore, anti-quorum sensing, in vitro COX-1 and COX-2 enzymatic inhibition assays were evaluated. Coumarin ; Azine ; Thiophene ; Chemistry ; Azole ; Diketone ; Organic chemistry ; Isothiazole ; Antifungal ; Biology ; Microbiology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Reactions of Organic Compounds
Authors: Shuyu Wang | Hongzhou Tang | Peng Shan | Lei Zuo
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-10-26)
Field: Materials Science — Materials Chemistry

ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks Abstract Motivation Predicting protein stability change upon variation through computational approach is a valuable tool to unveil the mechanisms of mutation-induced drug failure and help to develop immunotherapy strategies. However, some machine learning based methods tend to be overfitting on the training data or show anti-symmetric biases between direct and reverse mutations. Moreover, this field requires the methods to fully exploit the limited experimental data. Results Here we pioneered a deep graph neural network based method for predicting protein stability change upon mutation. After mutant part data extraction, the model encoded the molecular structure-property relationships using message passing and incorporated raw atom coordinates to enable spatial insights into the molecular systems. We trained the model using the S2648 and S3412 datasets, and tested on the S sym and Myoglobin datasets. Compared to existing methods, our proposed method showed competitive high performance in data generalization and bias suppression with ultra-low time consumption. Furthermore, method was applied to predict the Pyrazinamide’s Gibbs free energy change for a real case study. Availability https://github.com/shuyu-wang/ProS-GNN . Contact vincentwang622@126.com Overfitting ; Computer science ; Artificial intelligence ; Machine learning ; Stability (learning theory) ; Graph ; Data mining ; Generalization ; Artificial neural network ; Mutation ; Theoretical computer science ; Chemistry ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Ö. Yalçın | Harun Bayrakdar | Songül Özüm
Source: Acta Physica Polonica A (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Origin of Cross-Over Phenomenon of Hysteresis Loops and High Absorption Loss Properties for Spinel Ferrite Nanoparticles Spinel ferrite nanoparticles have been synthesized by the surfactant-assisted hydrothermal route using cetyltrimethylammonium bromide (CTAB) and ethylenediaminetetraacetic acid (EDTA) in the NaOH solution. Temperature evolution of magnetic hysteresis loops has been investigated in detail. The magnetic characterization of spinel nanoparticles has been measured by a quantum design vibrating sample magnetometer model 6000. The origin of a cross-over feature of ferrite nanoparticles has been observed at room temperature. Microwave properties of ferrites were investigated with the use of an Anritsu MS2028C VNA Master. The present studies also demonstrate that a microwave absorber can be fabricated within a ferrite polymer nanocomposite for technological applications up to 16 GHz, with the reflection loss of more than -60 dB and -50 dB by using CTAB and EDTA, respectively. Materials science ; Spinel ; Ferrite (magnet) ; Reflection loss ; Nanoparticle ; Microwave ; Nanocomposite ; Hydrothermal circulation ; Chemical engineering ; Dielectric loss ; Microemulsion ; Magnetite ; Pulmonary surfactant ; Dielectric ; Nanotechnology ; Composite material ; Optoelectronics ; Composite number ; Metallurgy Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Multiferroics and related materials
Authors: Renaud Podor | Victor Trillaud | G.I. Nkou Bouala | Nicolas Dacheux | Christian Ricolleau | Nicolas Clavier
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

A multiscale <i>in situ</i> high temperature high resolution transmission electron microscopy study of ThO<sub>2</sub> sintering Two-grain model systems formed by ThO<sub>2</sub> nanospheres have been used to experimentally study for the first time the initial stage of sintering from room temperature to 1050 °C using high temperature high resolution transmission electron microscopy. In each grain, oriented attachment drove the reorganization and growth of the crystallites up to 300 °C to form a pseudo single crystal. Crystallite size kept growing up to 950 °C. At this temperature, a fast transformation probably corresponding to the elimination of stacking faults or dislocation walls led to the formation of single-crystals. The contact formed at room temperature between the two grains was stabilized during heat treatment by a slight reorientation of the crystallographic planes (T≈ 400 °C), leading the neck to be formed by numerous boundaries between the crystallites. At higher temperatures, the neck evolved and stabilized in the form of a plane of crystallographic orientation mismatch between the grains, which corresponds to the usual definition of the grain boundary. The growth of the neck by the addition of atomic columns was further observed in real time and quantified. At T = 950 °C, the evolution of the microscopic sintering parameter λ was obtained from HT-HRTEM images and indicated that the neck formation mostly proceeded through volume diffusion. High-resolution transmission electron microscopy ; Sintering ; Crystallite ; Transmission electron microscopy ; Materials science ; Grain boundary ; In situ ; Grain growth ; Electron microscope ; Chemical engineering ; Crystallography ; Analytical Chemistry (journal) ; Grain size ; Metallurgy ; Nanotechnology ; Microstructure ; Chemistry ; Optics ; Physics Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear materials and radiation effects
Authors: Radu Fechet | Adrian I. Petrariu | Adrian Graur
Source: Sensors (article, 2021-12-15)
Field: Materials Science — Materials Chemistry

Partial Discharge and Internet of Things: A Switchgear Cell Maintenance Application Using Microclimate Sensors This paper proposes a solution for the development of microclimate monitoring for Low Voltage/High Voltage switchgear using the PRTG Internet of Things (IoT) platform. This IoT-based real time monitoring system can enable predictive maintenance to reduce the risk of electrical station malfunctions due to unfavorable environmental conditions. The combination of humidity and dust can lead to unplanned electrical discharges along the isolators inside a low or medium voltage electric table. If no predictive measures are taken, the situation may deteriorate and lead to significant damage inside and outside the switchgear cell. Thus, the mentioned situation can lead to unprogrammed maintenance interventions that can conduct to the change of the entire affected switchgear cell. Using a low-cost and efficient system, the climate conditions inside and outside the switchgear are monitored and transmitted remotely to a monitoring center. From the results obtained using a 365-day time interval, we can conclude that the proposed system is integrated successfully in the switchgear maintaining process, having as result the reduction of maintenance costs. Switchgear ; Reliability engineering ; Internet of Things ; Microclimate ; Voltage ; Automotive engineering ; Computer science ; Engineering ; Electrical engineering ; Embedded system High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Thermal Analysis in Power Transmission
Authors: Liangwen Wei | Jingyi Guo | Xuefu Zhang | Yunqi Li | Peng Huang
Source: Advances in Civil Engineering (article, 2021-01-01)
Field: Materials Science — Biomaterials

Study of Electric Field Impact on Crystallization in Tunnel Drainage Pipes in Hard Water Area To solve the problem of blockage of crystallization in tunnel drainage pipes in hard water area, electric field devices are designed and applied in the transversal tunnel drainage pipe according to the fundamental law of crystallization. Laboratory tests were carried out to test the crystallizing tunnel drainage pipe under the effect of electric field in order to study the law of electric field impact on crystallization in tunnel drainage pipes in hard water area. The test results indicate that the arranged circumferential and parallel plate electric field devices can form an electrical field within a narrow and small space inside the pipe and influence the ion movement in water and adsorption performance between crystals and the pipe. Under the condition of full flow, the amount of crystals in the ordinary pipe without electric field treatment increases progressively along water flow direction and remains relatively uniform later. The amount of crystals along the water flow direction of the pipe treated with circumferential and parallel plate electric fields presents signs of fluctuation in the early stage and then stableness later. The amount of crystals in the fluctuating section is higher and lower in the uniform section, and its uniform section length is longer than that in ordinary pipes. Under the condition of full current, crystallizing speed declines with elapse of running time. After the electric field is imposed, crystallizing acceleration progressively decreased to a relatively lower level. Comparing three voltages of 5 V, 12 V, and 24 V, the effect of scale inhibition under 5 V is superior. When water amount in the pipe varies, the effects of scale inhibition under different electric field modes are different. The electric field effect causes the changes of the external form of calcium carbonate crystal and its surface abrasion, porous crystal, and structural looseness. Electric field ; Drainage ; Crystallization ; Materials science ; Mechanics ; Geotechnical engineering ; Field (mathematics) ; Flow (mathematics) ; Geology ; Engineering ; Physics ; Mathematics Calcium Carbonate Crystallization and Inhibition ; Methane Hydrates and Related Phenomena ; Mine drainage and remediation techniques
Authors: Dragiša Đorđić | Milan Milotić | Zoran Ćurguz | Slavko Đurić | Tihomir Đurić
Source: Energies (article, 2021-09-18)
Field: Materials Science — Materials Chemistry

Experimental Testing of Combustion Parameters and Emissions of Waste Motor Oil and Its Diesel Mixtures The production of hydrocarbon fuel from waste engine oil is an excellent way to produce alternative fuels. The aim of the research in this paper is obtaining fuel with a mixture of waste engine oil (WMO) and diesel fuel that can be used as an alternative fuel for internal combustion engines and low power heat generators. With this goal in mind, tests were conducted to estimate the combustion parameters and emissions at a low heat output of 40 kW. Waste motor oils (WMO) and four of its diesel mixtures were used, varying in weight from 20% WMO to 50% WMO. Test results were analysed and compared with diesel fuel. Higher NO, CO and CO2 emissions were determined for WMO and its mixtures compared to diesel fuel. The flue gas temperature in the kiln was high for all WMO and diesel blends, which indicates the efficiency of the input energy. The absorption of flue gases in the scrubber with distilled water showed higher presence of sulphates, sulphides, nitrates and nitrites compared to allowable values. Diesel fuel ; Waste management ; Environmental science ; Combustion ; Fuel oil ; Flue gas ; Winter diesel fuel ; NOx ; Diesel cycle ; Engineering ; Chemistry ; Combustion chamber Catalytic Processes in Materials Science ; Biodiesel Production and Applications ; Thermochemical Biomass Conversion Processes