jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Francisco José Alguacil | E. Escudero
Source: Revista de Metalurgia (article, 2022-12-27)
Field: Chemistry — Inorganic Chemistry

The removal of toxic metals from liquid effluents by ion exchange resins. Part XVIII: Vanadium(V)/H+/Amberlite 958 The ion exchange resin Amberlite 958 was used to investigate its behaviour on the removal of hazardous vanadium(V) from aqueous media. This investigation was carried out under various hydrodynamic conditions and chemical conditions, such as variation of the stirring speed, variation of the pH of the aqueous solution, resin dosage, initial vanadium(V) in the aqueous solution, and temperature. Vanadium(V) uptake onto the resin was highly dependent on the pH of the solution, and thus, to the vanadium(V) speciation in this phase; the ion exchange process had an endothermic character. The experimental data, under different experimental conditions, were fitted to various models: kinetics (stirring speed), rate law (vanadium concentration) and model isotherms (resin dosage). Multiwalled carbon nanotubes were also investigated on vanadium(V) removal from the solution. Vanadium(V) loaded onto the resin can be eluted under acidic conditions. Amberlite ; Vanadium ; Aqueous solution ; Chemistry ; Ion exchange ; Endothermic process ; Inorganic chemistry ; Nuclear chemistry ; Ion ; Adsorption ; Physical chemistry ; Organic chemistry Vanadium and Halogenation Chemistry ; Electrochemical Analysis and Applications ; Metal Extraction and Bioleaching
Authors: Chunyu Yin | Rong Liu | Yongjun Jiao | Shengyu Liu | Zhengang Duan | Shixin Gao | Liang He | Ping Chen
Source: Frontiers in Energy Research (article, 2022-07-07)
Field: Materials Science — Materials Chemistry

Numerical Simulation of Tritium Diffusion Behavior in FeCrAl Cladding In this article, a simulation code for tritium diffusion behavior analysis in FeCrAl cladding is developed based on the COMSOL platform. The simulated results are in good agreement with experimental and theoretical results. The effects of different concentrations of tritium and temperature distributions on the diffusion behavior of tritium in FeCrAl cladding were further investigated. Finally, the optimal effect of different coating schemes on the tritium resistance of the FeCrAl cladding was investigated. The results show that higher temperatures lead to higher cladding diffusion coefficients, which will further lead to higher fluxes of tritium into and out of the cladding, which is found to further result in a higher tritium flux into and out of the cladding, as well as shorter tritium diffusion times. It is found that higher temperature will lead to more tritium flux into and out of the cladding and shorter time for the tritium flux to reach a steady state on the right side of the cladding. At the same time, the higher tritium partial pressure on the fuel side of the cladding will lead to a longer time for the tritium flux to reach a steady state on the water side of the cladding. The longer time to reach the steady state on the water side of the cladding increases the tritium flux into the cladding. Cladding (metalworking) ; Tritium ; Materials science ; Nuclear engineering ; Diffusion ; Flux (metallurgy) ; Radiochemistry ; Composite material ; Thermodynamics ; Nuclear physics ; Chemistry ; Metallurgy ; Physics Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: Élie Sezestre | Juline Scoarnec | Jonathan Pradelles | L. Perraud | Aurélien Fay | Sébastien Bérard-Bergery | J. Bustos | Jean-Baptiste Henry | Olivier Dubreuil | Ivanie Mendes | Charles Valade | Alexandre Moly | Alice Batte | Nivea G. Schuch | Frédéric Robert | Thiago Figueiro
Source: Metrology, Inspection, and Process Control XXXVI (article, 2022-04-22)
Field: Materials Science — Surfaces, Coatings and Films

Model-based contour extraction: an enabler for very low-frame SEM images metrology Among metrology tools in the semi-conductor manufacturing, critical dimension scanning electron microscopes (CD-SEM) are the most broadly used, especially due to their high resolution, low destructivity, and high throughput. Contour metrology on CD-SEM images has become essential for characterization, modelling, and control of advanced lithography processes. In particular, OPC model’s accuracy can be highly improved using contours metrology. One of the issues when dealing with CD-SEM metrology is that the results are noise sensitive. Moreover, diminishing noise in CD-SEM acquisition leads to resist shrinkage due to exposure time increase. In addition, post-treatment of these shrinkage effects requires compensation algorithms such as artificial intelligence (AI)- driven algorithms, that are another contributor to the error budget of metrology systems. There is thus a need for an accurate, robust to noise, and purely deterministic edge detection algorithm. In this article, we evaluate the benefits of relying on a model-based contour extraction approach for performing measurements. This approach is applied onto both synthetic and experimental CD-SEM images with various patterns (mostly 2D) and noise levels to assess the influence of image integration (frame number) on the contour detection and CD measurement. We demonstrate that a model-based contour extraction algorithm is able to precisely characterize SEM-induced 2D resist shrinkage. We observe that this model-based approach is more robust to noise than standard algorithms by 21% on synthetic data and by 36% on experimental data. Another way of seeing it is, while keeping the same precision, a model-based contour extraction approach can significantly reduce the requested image frame number. The benefits of adopting this approach range from reducing the shrinkage effects to improving SEM image acquisition time. Eventually, no step of shrinkage modelling calibration nor AI-driven image post processing are needed which implies a gain on simplicity and avoids modelling errors. Metrology ; Enabling ; Computer science ; Computer vision ; Artificial intelligence ; Frame (networking) ; Extraction (chemistry) ; Feature extraction ; Pattern recognition (psychology) ; Computer graphics (images) ; Optics ; Physics ; Telecommunications Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Industrial Vision Systems and Defect Detection
Authors: John-David Seelig | Jason Wilson | Kyle L. Walton | Tushar K. Ghosh | Robert V. Tompson | Sudarshan K. Loyalka
Source: Journal of Nuclear Materials (article, 2022-09-27)
Field: Materials Science — Materials Chemistry

Measurement of Helium and Xenon Knudsen permeability in graphite IG-11 Graphite ; Helium ; Nuclear graphite ; Xenon ; Analytical Chemistry (journal) ; Materials science ; Krypton ; Diffusion ; Permeability (electromagnetism) ; Chemistry ; Thermodynamics ; Atomic physics ; Composite material ; Physics ; Chromatography Graphite, nuclear technology, radiation studies ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: С. Е. Савотченко | Aleksei Cherniakov
Source: Mathematical Modelling of Natural Phenomena (article, 2022-11-17)
Field: Materials Science — Materials Chemistry

Models of recrystallization activated by a diffusion flow of impurities from a thin-film coating with a convection term at the crystal surface: exact solutions Two models of recrystallization are proposed taking into account the convective flux of impurity exchange between the polycrystalline and the thin-film coating. The special boundary modes of recrystallization described by the single-phase and two-phase Stefan problems with the boundary condition at coated surface containing the convective term. The exact solutions of the formulated problems corresponding to the grain-boundary concentration of impurities are obtained. The detail theoretical analysis focused on the third type problem shows that the concentration of impurities and the width of the recrystallized layer increase with an increase in the annealing time. An increase in intensity of impurity exchange between the polycrystalline and the coating promotes an increase in the width of the recrystallized layer. The recrystallization front position increases with an increase in the surface concentration of impurities and it decreases with an increase in the intensity of the impurity flux from the surface. The rate of recrystallization kinetics increases with an increase in the intensity of impurity exchange between the polycrystalline and the coating. Recrystallization (geology) ; Impurity ; Materials science ; Crystallite ; Annealing (glass) ; Coating ; Grain boundary ; Metallurgy ; Composite material ; Chemistry ; Microstructure Solidification and crystal growth phenomena ; Numerical methods in inverse problems ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Ana Kaori de Oliveira Ouba | Adilson Luiz Chinelatto | Janaina Semanech Borcezi | Ivo Neitzel | Adriana Scoton Antônio Chinelatto
Source: Materials Research (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Influence of the Number of Dimensions in the Impedance Spectroscopy Simulation of a YSZ Electrolyte The use of computer simulation to predict the behavior of devices and materials allows for the acceleration of system operation and reduces costs, as it eliminates the need to build prototypes for testing. This work proposes the construction of 3 models with different complexities to simulate the electrical behavior of a solid electrolyte fuel cell. Experimental data were compared with simulation data. The experimental data were obtained from the production of a solid YSZ by tape casting, sintered at 1550 °C. The material was characterized using impedance spectroscopy in atmospheric air. From the experimental data, a computer simulation was conducted by using commercial code (COMSOL Multiphysics v.5.4). The construction of the model was developed to 1D, 2D axisymmetric and 3D dimensions to simulate an electrolyte to use in cylindrical planar SOFC. Nyquist Impedance graphics were plotted for the three geometries in comparison with the experimental value. No variation was observed between the curves obtained by the different geometries for the same interface. In other words, the interface complexity did not interfere in the result obtained for the same experimental data. We concluded that the 1D model is ideal to predict the influence of operational parameters because it is simpler and saves analysis time, maintaining the reliability and accuracy of the results. Multiphysics ; Electrolyte ; Yttria-stabilized zirconia ; Experimental data ; Dielectric spectroscopy ; Electrical impedance ; Isotropy ; Nyquist plot ; Materials science ; Interface (matter) ; Simulation ; Computer science ; Planar ; Mechanical engineering ; Mechanics ; Ceramic ; Finite element method ; Composite material ; Structural engineering ; Engineering ; Electrical engineering ; Chemistry ; Optics ; Computer graphics (images) Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Daniel Andreas Orlando Rotter | Christoph Heger | Christian Kühm | Nina Schmidt | Antje Schäfer | Thomas Heimerl | Matthias Mack | Peter L. Graumann
Source: Frontiers in Microbiology (article, 2022-04-14)
Field: Materials Science — Materials Chemistry

The Acetyltransferase RibT From Bacillus subtilis Affects in vivo Dynamics of the Multimeric Heavy Riboflavin Synthase Complex Flavins are ubiquitous molecules in life as they serve as important enzyme cofactors. In the Gram-positive, soil-dwelling bacterium <i>Bacillus subtilis</i>, four well-characterized gene products (the enzymes RibDG, RibE, RibAB, and RibH) catalyze the biosynthesis of riboflavin (RF) from guanosine-triphosphate (GTP) and ribulose-5-phosphate (R5P). The corresponding genes form an operon together with the gene <i>ribT</i> (<i>ribDG-E-AB-H-T</i>), wherein the function of this terminal gene remained enigmatic. RibT has been structurally characterized as a GCN5-like acetyltransferase (GNAT), however, with unidentified target molecules. Bacterial two-hybrid system revealed interactions between RibT, RibH, and RibE, forming the heavy RF synthase complex. Applying single particle tracking (SPT), we found that confined (sub)diffusion of RibT is largely dependent on interacting RibE and, to a lesser degree, on interacting RibH. By induced expression of otherwise low-expressed <i>ribT</i> from an ectopic locus, we observed a decrease in the subpopulation considered to represent capsids of the heavy RF synthase and an increase in the subpopulation thought to represent pentamers of RibH, pointing to a putative role for RibT in capsid disassembly. Complementarily, either deletion of <i>ribT</i> or mutation of a key residue from RibH (K29) suspected to be the substrate of RibT for acetylation leads to increased levels of subpopulations considered as capsids of RibH-mVenus (RibH-mV) in comparison to wild-type (wt)-like cells. Thus, we provide evidence for an indirect involvement of RibT in RF biosynthesis by a putative capsid disassembling mechanism considered to involve acetylation of RibH residue K29 at the three-fold symmetry axis of 60-mer capsids. Operon ; Bacillus subtilis ; Biochemistry ; Acetyltransferase ; Biology ; Gene ; Acetylation ; Biosynthesis ; ATP synthase ; Enzyme ; Chemistry ; Cell biology ; Mutant ; Genetics ; Bacteria Enzyme Structure and Function ; Bacteriophages and microbial interactions ; Bacterial Genetics and Biotechnology
Authors: V. F. Onyshchenko
Source: Physics and Chemistry of Solid State (article, 2022-03-23)
Field: Materials Science — Materials Chemistry

Distribution of excess charge carriers in bilateral macroporous silicon with the same thickness of porous layers In this work, to calculate the distribution of the excess minority carrier concentration in bilateral macroporous silicon, the solution of the diffusion equation for stationary conditions is used, which is written for a monocrystalline substrate and macroporous layers. The solution to the diffusion equation is supplemented by boundary conditions at the interface between macroporous layers and a monocrystalline substrate and at the boundaries of a bilateral macroporous silicon sample. The dependence of the distribution of the excess minority carrier concentration in bilateral macroporous silicon with the same thickness of porous layers on the depth of macropores, the thickness of the sample of bilateral macroporous silicon, and the bulk lifetime of minority charge carriers is calculated. It is shown that the distribution function of the excess minority carrier concentration in bilateral macroporous silicon exhibits two maxima. The maxima are located in the frontal macroporous layer, near the surface of the sample, and in a monocrystalline substrate, near the interface, the frontal macroporous layer - monocrystalline substrate. Monocrystalline silicon ; Silicon ; Materials science ; Substrate (aquarium) ; Porous silicon ; Diffusion ; Layer (electronics) ; Charge carrier ; Porous medium ; Porosity ; Composite material ; Optoelectronics ; Thermodynamics Silicon Nanostructures and Photoluminescence ; Anodic Oxide Films and Nanostructures
Authors: Tatsuhito Matsuo
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-28)
Field: Materials Science — Materials Chemistry

Changes in protein dynamical parameters derived from quasi-elastic neutron scattering spectra induced by coherent scattering: A molecular dynamics simulation study Abstract Protein dynamics at the sub-nanosecond timescale and the Å length-scale has widely been studied using quasi-elastic neutron scattering (QENS). In almost all QENS studies on hydrogenated proteins in D2O buffers, analysis of the spectra after buffer subtraction is carried out under the assumption that the remaining spectra arise from incoherent scattering of proteins while the contribution of coherent scattering is negligible. On the contrary, a study using polarization analysis has shown that the coherent scattering accounts for more than 10% of the total scattering intensity of hydrogenated proteins (Gaspar et al., Biochim. Biophys. Acta 1804:76–82 (2010)). In addition, the effects of coherent scattering on the values of dynamical parameters of proteins obtained by analysis of QENS spectra remain unclear. Here, molecular dynamics (MD) simulation on hen egg white lysozyme was used to investigate this issue. QENS spectra containing only incoherent scattering and those containing both incoherent and coherent scattering were calculated from the MD trajectory. Dynamical parameters were then extracted from the two simulated QENS spectra. Comparison of the resultant dynamical parameters has shown that the error in the values of the dynamical parameters induced by coherent scattering is at most 6%. This error is unlikely to significantly affect the results of QENS studies that investigate the relative changes in protein dynamics caused by different physicochemical conditions such as temperature unless dynamical parameters need to be determined with high precision at the absolute scale. Scattering ; Incoherent scatter ; Neutron scattering ; Spectral line ; Quasielastic scattering ; Protein dynamics ; Quasielastic neutron scattering ; Molecular dynamics ; Physics ; Computational physics ; Chemistry ; Statistical physics ; Molecular physics ; Small-angle neutron scattering ; Optics ; Quantum mechanics Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced NMR Techniques and Applications
Authors: B. Rushi Kumar | Raja Vijayakumar | A. Jancy Rani
Source: Mathematical and Computational Applications (article, 2022-12-27)
Field: Materials Science — Materials Chemistry

A Model for the Generalised Dispersion of Synovial Fluids on Nutritional Transport with Joint Impacts of Electric and Magnetic Field This work analyses the effect of electromagnetic fields on cartilaginous cells in human joints and the nutrients that flow from the synovial fluid to the cartilage. The perturbation approach and the generalised dispersion model is used to solve the governing equation of momentum and mass transfer. The dispersion coefficient increases with dimensionless time. It aids in grasping the level of nutritional transport to the synovial joint. Low-molecular-weight solutes have a lower concentration distribution at the same depth in articular cartilage than high-molecular-weight solutes. Thus, diffusion dominates nutrition transport for low-molecular-weight solutes, whereas a mechanical pumping action dominates nutrition transport for high-molecular-weight solutes. The report says that the cells in the centre of the cartilage surface receive more nutrients during imbibition and exudation than the cells on the periphery, and the earliest indications of cartilage degradation emerge in the uninflected regions. As a result, cartilage nutrition is considered necessary to joint mobility. It also predicts that, as the viscoelastic parameter increases, the concentration in the articular cartilage diminishes, resulting in the cartilage cells receiving less nutrition, which might lead to harmful effects. The dispersion coefficient and mean concentration for distinct factors, such as the Hartmann number, porous parameter, and viscoelastic parameters of gel formation, have been computed and illustrated through graphics. Cartilage ; Dispersion (optics) ; Synovial fluid ; Viscoelasticity ; Chemistry ; Dimensionless quantity ; Mass transfer ; Mechanics ; Mass transfer coefficient ; Materials science ; Biophysics ; Composite material ; Chromatography ; Anatomy ; Physics ; Osteoarthritis ; Optics ; Medicine ; Biology ; Pathology Thermal properties of materials ; Engineering Applied Research ; Lower Extremity Biomechanics and Pathologies
Authors: Alex Avdeef
Source: ADMET & DMPK (article, 2022-12-06)
Field: Chemistry — Electrochemistry

Thickness of the aqueous boundary layer in stirred microtitre plate permeability assays (PAMPA and Caco-2), based on the Levich equation The stirring frequency exponent of -1/2 in the theoretical Levich expression appears to apply to PAMPA and Caco-2 assays, where efficient individual-well magnetic stirring ( &gt; 20 RPM) is used. If a single molecule is used as a stirring calibrant, then scaling suggested by Eq. (5) with microtitre plate data may be used. The error in calculating hABL based on unscaled hABLref can be as high as 30%. This is of practical importance in PAMPA, and perhaps cellular assays as well. Scaling ; Exponent ; Aqueous solution ; Permeability (electromagnetism) ; Chemistry ; Boundary layer ; Chromatography ; Thermodynamics ; Physics ; Membrane ; Mathematics ; Physical chemistry ; Biochemistry ; Geometry Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Advanced Fluorescence Microscopy Techniques
Authors: Nurcan Baykus Savasaneril Savasaneril | Deniz Elmacı
Source: New Trends in Mathematical Science (article, 2022-10-01)
Field: Chemistry — Physical and Theoretical Chemistry

Lucas Collocation Method for the Solution of Differential Difference Equations In order to solve mth-order linear differential difference equations with variable coefficients under mixed conditions, this research suggests a combined operational matrix approach based on Lucas polynomials. The simplicity of the proposed method’s application is a benefit. The technique simplifies the provided problem by turning it into a matrix equation. Absolute errors are used to validate illustrative examples. The solutions are enhanced by residual error estimates. The results, which are displayed in graphs and tables, are contrasted with the accepted approaches in the literature. Residual ; Mathematics ; Applied mathematics ; Differential equation ; Collocation (remote sensing) ; Matrix (chemical analysis) ; Simplicity ; Collocation method ; Variable (mathematics) ; Method of mean weighted residuals ; Orthogonal collocation ; Computer science ; Algorithm ; Mathematical analysis ; Ordinary differential equation ; Nonlinear system Advanced Physical and Chemical Molecular Interactions
Authors: Vittorio Fortino | Pia Kinaret | Michele Fratello | Angela Serra | Laura Aliisa Saarimäki | Audrey Gallud | Govind Gupta | Gerard Vales | Manuel Correia | Omid Rasool | A. Jimmy Ytterberg | Marco P. Monopoli | Tiina Skoog | Peter A. Ritchie | Sergio Moya | Socorro Vázquez‐Campos | Richard D. Handy | Roland Grafström | Lang Tran | Roman A. Zubarev | Riitta Lahesmaa | Kenneth A. Dawson | Katrin Löschner | Erik Husfeldt Larsen | Fritz Krombach | Hannu Norppa | Juha Kere | Kai Savolainen | Harri Alenius | Bengt Fadeel | Dario Greco
Source: Research Square (preprint, 2022-04-22)
Field: Materials Science — Materials Chemistry

Biomarkers of nanomaterials hazard from multi-layer data Abstract There is an urgent need to apply effective, data-driven approaches to reliably predict engineered nanomaterial (ENM) toxicity. Here we introduce a predictive computational framework based on the molecular and phenotypic effects of a large panel of ENMs across multiple in vitro and in vivo models. Our methodology allows for the grouping of ENMs based on multi-omics approaches combined with robust toxicity tests. Importantly, we identified novel mRNA-based toxicity markers and extensively replicated them in multiple independent datasets. We found that models based on combinations of omics-derived features and material intrinsic properties displayed significantly improved predictive accuracy as compared to physicochemical properties alone. Nanomaterials ; Hazard ; Layer (electronics) ; Nanotechnology ; Chemistry ; Materials science Nanoparticles: synthesis and applications