jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: M. Tyunina | Leonid L. Rusevich | M. Savinov | E. A. Kotomin | A. Dejneka
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Dielectric behaviour of nitrogen doped perovskite SrTiO<sub>3−<i>δ</i></sub>N<sub><i>δ</i></sub> films Substitution of oxygen with nitrogen lowers crystal symmetry and modifies lattice vibrations in SrTiO 3 . The dielectric permittivity decreases through these intrinsic transformations and it increases due to dipolar relaxation of nitrogen-induced nanoregions. Materials science ; Dielectric ; Condensed matter physics ; Nitrogen ; Dipole ; Doping ; Permittivity ; Perovskite (structure) ; Relaxation (psychology) ; Liquid nitrogen ; Dielectric permittivity ; Lattice vibration ; Analytical Chemistry (journal) ; Crystallography ; Phonon ; Optoelectronics Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Shiyu Deng | Siyu Chen | Bartomeu Monserrat | Emilio Artacho | S. S. Saxena
Source: SciPost Physics (article, 2023-07-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties FePS _3 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>3</mml:mn> </mml:msub> </mml:math> is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimensionality crossover and an insulator-to-metal transition. These transitions also lead to the appearance of a novel magnetic metallic state. To further understand these emergent structural and physical properties, we have performed a first-principles study using van der Waals and Hubbard U <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>U</mml:mi> </mml:math> corrected density functional theory including a random structure search. Our computational study attempts to interpret the experimental coexistence of the low- and intermediate-pressure phases and we predict a novel high-pressure phase with distinctive dimensionality and different possible origins of metallicity. van der Waals force ; Antiferromagnetism ; Curse of dimensionality ; Condensed matter physics ; Materials science ; Physics ; Artificial intelligence ; Computer science ; Molecule ; Quantum mechanics Iron-based superconductors research ; 2D Materials and Applications ; Physics of Superconductivity and Magnetism
Authors: Luca Stefanescu | Max Boleininger | Pui-Wai Ma
Source: Physical Review Materials (article, 2023-07-13)
Field: Materials Science — Materials Chemistry

Athermal swelling and creep of heavily irradiated iron under uniaxial stress The athermal irradiation-induced swelling and creep in iron under the influence of external uniaxial stress were investigated through atomic scale simulations using the creation-relaxation algorithm. The defect relaxation volume density tensors (or eigenstrains) were evaluated as a function of external uniaxial stress. When the dose exceeded the level at which isolated defects were formed, interstitial-type defect clusters were formed with polarization, resulting in crystal growth in the direction where tensile stress was applied, and growth in the other two perpendicular directions when compressive stress was applied. The concentration of vacancies, isolated self-interstitial atoms, Laves phases clusters, and dislocations in the microstructure were largely unaffected by external stress up to $\ifmmode\pm\else\textpm\fi{}1$ GPa. Biased crystal growth was primarily attributed to the anisotropic formation of new lattice planes through the coalescence of interstitial defect clusters, leading to plastic deformation depending on the direction and magnitude of the external stress. Materials science ; Creep ; Anisotropy ; Laves phase ; Stress relaxation ; Coalescence (physics) ; Ultimate tensile strength ; Swelling ; Perpendicular ; Stress (linguistics) ; Composite material ; Crystallography ; Condensed matter physics ; Intermetallic ; Optics ; Geometry Fusion materials and technologies ; Nuclear Materials and Properties ; Microstructure and mechanical properties
Authors: Nancy D’Arminio | Deborah Giordano | Bernardina Scafuri | Angelo Facchiano | Anna Marabotti
Source: Trends in Biochemical Sciences (review, 2023-04-06)
Field: Chemistry — Spectroscopy

Standardizing macromolecular structure files: further efforts are needed Investigating large datasets of biological information by automatic procedures may offer chances of progress in knowledge. Recently, tremendous improvements in structural biology have allowed the number of structures in the Protein Data Bank (PDB) archive to increase rapidly, in particular those for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)-associated proteins. However, their automatic analysis can be hampered by the nonuniform descriptors used by authors in some records of the PDB and PDBx/mmCIF files. In this opinion article we highlight the difficulties encountered in automating the analysis of hundreds of structures, suggesting that further standardization of the description of these molecular entities and of their attributes, generalized to the macromolecular structures contained in the PDB, might generate files more suitable for automatized analyses of a large number of structures. Protein Data Bank (RCSB PDB) ; Standardization ; Computer science ; Protein Data Bank ; Structural bioinformatics ; Computational biology ; Protein structure ; Data mining ; Bioinformatics ; Data science ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics
Authors: Stefan Höving | Thomas Schmidt | Maximilian Peters | Hendrik Lapainis | Norbert Kockmann
Source: Processes (article, 2023-08-15)
Field: Materials Science — Materials Chemistry

Small-Scale Solids Production Plant with Cooling Crystallization, Washing, and Drying in a Modular, Continuous Plant Small-scale continuous apparatuses for solid product manufacturing are receiving increasing interest due to the demand for the fast market availability of specialty chemical products manufactured in integrated and modular processing plants. Relevant unit operations span from crystallization over solid–liquid separation and filter cake washing to drying. For this purpose, the quasi-continuous filter belt crystallizer (QCFBC) was developed and is presented here. The newly integrated unit operations with positive pressure filtration (Δpmax = 0.8 bar), filter cake washing (V˙wash = 55 mL·min−1), and convection drying (Tdry = 60 °C) have been individually characterized and integrated into the filter apparatus that has been modified for continuous operation. They were synchronized with the flexible cooling crystallization, enabling for a seamless production process. Sucrose in water was used as model substance system. Long-term operations of up to 14 h were successfully performed with dry product filter cakes (22.64 g ± 1.64 g·h−1) of constant quality attributes (x50,3 = 216.095 ± 14.766, span = 0.347 ± 0.109, Yrel. = 69.9% ± 5%, XRM = 1.64 mg·g−1 ± 1.38 mg·g−1). Filter cake ; Process engineering ; Filter press ; Crystallization ; Filter (signal processing) ; Filtration (mathematics) ; Modular design ; Pulp and paper industry ; Materials science ; Unit operation ; SCALE-UP ; Chemistry ; Environmental science ; Chemical engineering ; Chromatography ; Engineering ; Mathematics ; Computer science ; Physics Crystallization and Solubility Studies ; Freezing and Crystallization Processes ; Process Optimization and Integration
Authors: Elsayed Ahmed Elnashar
Source: Engineering Technology Open Access Journal (article, 2023-02-16)
Field: Materials Science — Polymers and Plastics

Bearing Design Science in Technologically of Different Materials for Textiles Industry Design science of textile applications in technologically successful applications bearing the science of bearing design science according to the ancient Egyptians using various materials included pedal mechanisms, linear actuators, practical valve stems, trunnions, axles, reciprocating mechanisms, automobile joints and ball joints, office equipment, healthcare equipment, production equipment, agricultural machinery and design science of mechatronics of textile machinery and aircraft accessories. Mechatronics ; Textile ; Axle ; Manufacturing engineering ; Engineering ; Mechanical engineering ; Reciprocating motion ; Bearing (navigation) ; Computer science ; Materials science ; Composite material ; Control engineering Textile materials and evaluations
Authors: Davi Franco Rêgo | Igor Leonardo Gomes de Souza | Vitaly F. Rodríguez‐Esquerre | Gilliard N. Malheiros‐Silveira
Source: Photonics (article, 2023-08-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse Design of Broadband Absorption in the Visible with Plasmonic Multilayered Planar Structures Plasmonic structures based on stacked layers of metal and dielectric materials excel as broadband absorbers because of the nonlinear relationship between the compound materials’ dispersion characteristics and the multilayered structure’s actual performance. In this work, radiation absorption along the plasmonic absorber is studied. Broadband absorptance spectra play an important role in applications such as photovoltaics, detectors, modulators, and emitters. We propose and analyze plasmonic stacked structures that exhibit high broadband absorption. For this purpose, an inverse design approach has been implemented using a conventional genetic algorithm as a global optimizer in conjunction with a pattern search as a local optimizer. The proposed strategy found structures with absorption covering the visible spectrum, maintaining its performance for high incident angles. Plasmon ; Broadband ; Absorptance ; Absorption (acoustics) ; Materials science ; Optoelectronics ; Planar ; Optics ; Photovoltaics ; Dielectric ; Computer science ; Physics ; Photovoltaic system Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Advanced Antenna and Metasurface Technologies
Authors: Sara Bottone | Fanny Broch | Antoine Gedeon | Aurélien Brion | Lina El Hajji | Hela Benaissa | Arnaud Gautier
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-10-20)
Field: Chemistry — Organic Chemistry

A tripartite chemogenetic fluorescent reporter: design and evaluation for visualizing ternary protein complexes ABSTRACT Most cellular processes are carried out by multiprotein assemblies. Although various molecular tools exist to visualize binary protein interactions in live cells, the visualization of multiprotein complexes remains a challenge. Here, we report the engineering of a complementation-based approach allowing one to visualize the interaction of three proteins through effective proximity-induced complementation of three fragments of pFAST, a chemogenetic fluorescent reporter that binds and stabilizes the fluorescent state of fluorogenic chromophores (so-called fluorogens). This tripartite-split-pFAST allowed the observation of dynamic ternary protein complexes in the cytosol, at the plasma membrane, in the nucleus and at the junction of multiple organelles, opening great prospects to study the role and function of multiprotein complexes in live cells and in various biologically relevant contexts. Bimolecular fluorescence complementation ; Multiprotein complex ; Fluorescence ; Ternary complex ; Fluorescent protein ; Green fluorescent protein ; Biophysics ; Cell biology ; Cytosol ; Protein-fragment complementation assay ; Organelle ; Protein–protein interaction ; Complementation ; Chemistry ; Biology ; Biochemistry ; Physics Click Chemistry and Applications ; Biotin and Related Studies ; Advanced Fluorescence Microscopy Techniques
Authors: Swadesh Kumar Pattanik | Kishanta Kumar Pradhan
Source: Biomedical Chromatography (article, 2023-11-14)
Field: Chemistry — Analytical Chemistry

A validated bioanalytical method for the simultaneous estimation of telmisartan and gallic acid in rat plasma samples by high‐performance thin‐layer chromatography–mass spectrometry: Application to an oral pharmacokinetic study A novel and cost-effective high-performance thin-layer chromatography (HPTLC) method, combined with densitometric quantification, was developed for the biomedical analysis of telmisartan (TEL) and gallic acid (GA). Recent research indicates that when used in combination, these compounds offer improved therapeutic efficacy for the treatment of cardiovascular diseases with reduced side effects. The study focused on the simultaneous quantification and pharmacokinetic analysis of drugs in rat plasma. The separation was conducted using HPTLC silica gel 60 F<sub>254</sub> plates with dimensions of 20 × 10 cm and a thickness of 0.2 mm. The mobile phase used for separation consisted of a mixture of ethyl acetate, methanol, chloroform, and acetic acid in the ratio of 4:2:2:0.2 (v/v). GA and TEL were analyzed using ultraviolet detection at specific wavelengths, with GA at 280 nm and TEL at 296 nm. Peak purity was assessed through spectral correlation analysis using Vision CATS software. The method underwent validation following the guidelines of the US Food and Drug Administration (US FDA). Calibration plots demonstrated linearity in the concentration range of 200-1200 ng/spot, with high correlation coefficients (R<sup>2</sup> ). The retention factors (R<sub>f</sub> ) were 0.67 for TEL and 0.60 for GA. The identity of the separated compounds was further confirmed using MS, with GA having a mass-to-charge ratio (m/z) of 168.9 in negative mode and TEL with m/z 515.2 in positive mode. In the pharmacokinetic study, the maximum peak plasma concentration (C<sub>max</sub> ) for GA was 899.7 ng/mL, and for TEL, it was 1013 ng/mL. The time to reach maximum concentration (T<sub>max</sub> ) was 2 h for GA and 6 h for TEL. This simultaneous qualitative and quantitative determination of the drugs in an oral pharmacokinetic study involving Wistar rats can serve as a valuable tool for future investigations into pharmacokinetic interactions, quality control, and routine analysis of these drugs, both in their pure forms and in novel formulations. Bioanalysis ; Chemistry ; Chromatography ; Telmisartan ; Gallic acid ; Pharmacokinetics ; Mass spectrometry ; Thin-layer chromatography ; High performance thin layer chromatography ; Pharmacology ; Biochemistry Analytical Methods in Pharmaceuticals ; Inflammatory mediators and NSAID effects ; Antibiotics Pharmacokinetics and Efficacy
Authors: Dhriti Bhattacharyya | Matt Thompson | Calvin Hoang | Pramod Koshy | Cormac Corr
Source: Metals (article, 2023-09-11)
Field: Materials Science — Materials Chemistry

Effect of He Plasma Exposure on Recrystallization Behaviour and Mechanical Properties of Exposed W Surfaces—An EBSD and Nanoindentation Study Fusion reactors are designed to operate at extremely high temperatures, which causes the plasma-facing materials to be heated to 500 °C to 1000 °C. Tungsten is one of the target design materials for the plasma-facing diverter components in Tokamak designs, such as ITER, because of its excellent high-temperature strength and creep properties. However, recrystallization due to high temperatures may be detrimental to these superior mechanical properties, while exposure to He plasma has been reported to influence the recrystallization behaviour. This influence is most likely due to the Zener effect caused by He bubbles formed near the surface, which retard the migration of grain boundaries, while at the same time modifying the surface microstructure. This paper reports a study of the effect of plasma exposure at different sample temperatures on the recrystallization behaviour of W at different annealing temperatures. The characterization after plasma exposure and annealing is pursued through a series of post-exposure annealing, followed by scanning electron microscopy (SEM), electron backscatter diffraction (EBSD) characterization and nanoindentation to determine the mechanical properties. Here, it is shown that the hardness is closely related to the recrystallization fraction, and that the plasma exposure at a sample temperature of 300 °C slows down the recrystallization more than at higher sample temperatures of 500 °C and 800 °C. Atomic force microscopy (AFM) was subsequently used to determine any changes in pile-up height around the nanoindents, to probe any indication of changes in hardenability. However, these measurements failed to provide any clear evidence regarding this aspect of mechanical behaviour. Nanoindentation ; Recrystallization (geology) ; Materials science ; Electron backscatter diffraction ; Annealing (glass) ; Scanning electron microscope ; Microstructure ; Plasma ; Tungsten ; Composite material ; Metallurgy Fusion materials and technologies ; Metal and Thin Film Mechanics ; Nuclear Materials and Properties
Authors: Yilin Chen | Tonghuan Jiang | Haoxiang Chen | Erxun Han | Ali Alavi | Kuang Yu | Enge Wang | Ji Chen
Source: arXiv (Cornell University) (preprint, 2023-02-27)
Field: Materials Science — Materials Chemistry

Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamond Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full configuration interaction quantum Monte Carlo method and the density-matrix functional embedding theory, to achieve unprecedented accuracy in describing the many-body quantum states of nitrogen vacancy (NV) centers in diamond. More than 30 electrons and 130 molecular orbitals are correlated, which reveals the multi-configurational wavefunction of the many-body quantum states in diamond. The multi-configurational description explains puzzling experimental measurements in intersystem crossing and charge state transition in NV centers in diamond. The calculations not only reproduce the available experimental measurements of the energy gaps between quantum states but also provide new benchmarks for states that are still subject to considerable uncertainty. This study highlights the importance of multi-configurational wavefunction in the many-body quantum states in solids. Diamond ; Wave function ; Quantum Monte Carlo ; Physics ; Electron ; Atomic orbital ; Quantum state ; Quantum ; Vacancy defect ; Quantum mechanics ; Chemistry ; Condensed matter physics ; Monte Carlo method Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; High-pressure geophysics and materials
Authors: Dian Aghnaita Hasrini | Tri Retnaningsih Soeprobowati | Jumari Jumari
Source: Journal of Ecological Engineering (article, 2023-09-17)
Field: Materials Science — Biomaterials

Epipelic Diatoms to Determine Ecological Status Based on Diatom Index in Mangrove Ecosystem of Morosari Village, Indonesia The mangrove ecosystem of Morosari Village, located in Sayung District, Demak Regency, Central Java, Indonesia, frequent experienced water pollution problems such as tidal flooding, abrasion and pollution due to anthropogenic activities. These problems can lead to further deterioration of water quality. This study aims to use epipelic diatoms to determine the ecological status of waters based on the diatom index in the coastal waters of Morosari Village, Central Java, Indonesia. Sampling was conducted at 3 sampling locations in July-December 2022. Samples from three stations were analyzed based on the diatom index using OMNIDIA software version 6.1.5 and RStudio Software for water quality. Four diatom water quality indices (IBD, IPS, IDG, and TDI index) were obtained that could provide a percentage value of more than 70% of diatom species. The results of the analysis showed varied ecological status and water quality. Station 1 (IBD, IDG, IPS and TDI index) ranges from 10.9 to 5.2 which is categorized meso-eutrophic to eutrophic in terms of diatom species that dominate Fallacia pygmaea and Nitzschia clausii, station 2 (IBD, IDG, IPS and TDI index) ranges from 14.3 to 6.9 which is categorized mesotrophic to eutrophic in terms of species Diatoma vulgaris and Thalassiosira pseudonana, and station 3 (IBD, IDG, IPS and TDI index) ranges from 13.9 to 3.5 with diatom species dominating Cocconeis placentula and Nitzschia palea. Mangrove ; Mangrove ecosystem ; Diatom ; Geography ; Ecology ; Environmental science ; Ecosystem ; Index (typography) ; Biology Diatoms and Algae Research
Authors: A. Lozovskyi | A. Yu. Lyashkov | Igor Gomilko | А. С. Тонкошкур
Source: Informatyka Automatyka Pomiary w Gospodarce i Ochronie Środowiska (article, 2023-09-30)
Field: Chemistry — Spectroscopy

IMPLEMENTATION OF COMPUTER PROCESSING OF RELAXATION PROCESSES INVESTIGATION DATA USING EXTENDED EXPONENTIAL FUNCTION The object of research is the development of a specialized measuring information system for the study and control of relaxation processes in materials and technical systems. The purpose of the work is the use of computer technologies to eliminate routine operations associated with the processing of experimental data, increase the speed, accuracy and information content of the process of studying the control of gas sensors. A variant of using computer data processing to automate the processing and primary analysis of experimental data of scientific research and control of the physicochemical parameters of gas-sensitive materials is proposed. The developed computer data processing system provides a practical opportunity to use the measurements of the kinetic characteristics of the gas sensitivity of gas sensors for their experimental research and control and, thus, to achieve higher accuracy and information content. The testing of the developed information-measuring system confirmed its operability and compliance with the requirements for improving the accuracy and speed of the processing process. Data processing ; Operability ; Computer science ; Process (computing) ; Information processing ; Data processing system ; Relaxation (psychology) ; Process control ; Sensitivity (control systems) ; Computer technology ; Data mining ; Computer engineering ; Engineering ; Computer hardware ; Database ; Software engineering Adsorption, diffusion, and thermodynamic properties of materials ; Advanced Chemical Sensor Technologies ; Scientific Measurement and Uncertainty Evaluation