jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Keunki Cho | Wonhyuk Shon | J.H. Bae | Jaewoong Lee | Seungha Yoon | Jin Hee Kim | Jong‐Soo Rhyee | Beongki Cho
Source: Materials (article, 2023-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Anisotropic Metamagnetic Spin Reorientation and Rotational Magnetocaloric Effect of Single Crystal NdAlGe Magnetic anisotropy strongly influences the performance of the magnetocaloric effect. We investigated the magnetocaloric properties of the NdAlGe single crystal with I4<sub>1</sub>md structure. The temperature-dependent magnetization revealed significant anisotropic properties; stable antiferromagnetic transition at <i>T</i><sub>N</sub> = 6 K for <i>H</i>//a and meta-magnetic spin reorientation at low temperature (<i>T</i> ≤ 5 K) within an intermediate field (<i>H</i> = 2 T) for <i>H</i>//c. During the metamagnetic spin reorientation, the abrupt change of the magnetic entropy leads to a significant magnetocaloric effect with negative magnetic entropy change (∆<i>S</i><sub>M</sub>) by -13.80 J kg<sup>-1</sup> K<sup>-1</sup> at <i>T</i><sub>C</sub> = 5.5 K for <i>H</i> = 5 T along the H//c axis. In addition, the antiferromagnetic state for H//a shows the inverse magnetocaloric effect(I-MCE) by positive entropy change ∆<i>S</i><sub>M</sub> = 2.64 J kg<sup>-1</sup> K<sup>-1</sup> at <i>T</i><sub>N</sub> = 6 K for <i>H</i> = 5 T. This giant MCE accompanied by the metamagnetic transition resulted in a significantly large relative cooling power (158 J/kg at <i>H</i> = 5 T) for <i>H</i>//c. The giant MCE and I-MCE can be applied to the rotational magnetocaloric effect (R-MCE) depending on the crystal orientations. NdAlGe exhibits rotational entropy change ∆<i>S</i><sub>c-a</sub> = -12.85 J kg<sup>-1</sup> K at <i>T</i><sub>peak</sub> = 7.5 K, <i>H</i> = 5 T. With comparison to conventional MCE materials, NdAlGe is suggested as promising candidate of R-MCE, which is a novel type of magnetic refrigeration system. Magnetic refrigeration ; Metamagnetism ; Antiferromagnetism ; Condensed matter physics ; Materials science ; Anisotropy ; Magnetization ; Magnetic anisotropy ; Magnetic field ; Physics ; Optics Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Ana Laura Salinas | Aurora Osorio | Tonatiuh Legorreta‐Hissner | Reyna Lara‐Martínez | Luis Felipe Jiménez‐García | Laura Camarena | Sebastián Poggio
Source: Molecular Microbiology (article, 2023-07-24)
Field: Materials Science — Biomaterials

A new type of phasin characterized by the presence of a helix‐hairpin‐helix domain is required for normal polyhydroxybutyrate accumulation and granule organization in <i>Caulobacter crescentus</i> Bacteria frequently store excess carbon in hydrophobic granules of polyhydroxybutyrate (PHB) that in some growth conditions can occupy most of the cytoplasmic space. Different types of proteins associate to the surface of the granules, mainly enzymes involved in the synthesis and utilization of the reserve polymer and a diverse group of proteins known as phasins. Phasins have different functions, among which are regulating the size and number of the granules, modulating the activity of the granule-associated enzymes and helping in the distribution of the granules inside the cell. Caulobacter crescentus is an oligotrophic bacterium that shows several morphological and regulatory traits that allow it to grow in very nutrient-diluted environments. Under these conditions, storage compounds should be particularly relevant for survival. In this work, we show an initial proteomic characterization of the PHB granules and describe a new type of phasin (PhaH) characterized by the presence of an N-terminal hydrophobic helix followed by a helix-hairpin-helix (HhH) domain. The hydrophobic helix is required for maximal PHB accumulation and maintenance during the stationary phase while the HhH domain is involved in determining the size of the PHB granules and their distribution in the cell. Caulobacter crescentus ; Polyhydroxybutyrate ; Biology ; Granule (geology) ; Helix (gastropod) ; Biochemistry ; Bacteria ; Cell biology ; Gene ; Bacterial protein ; Genetics biodegradable polymer synthesis and properties ; Enzyme Production and Characterization ; Advanced Cellulose Research Studies
Authors: Antonio Bruno | Davide Moroni | Massimo Martinelli
Source: Annals of Computer Science and Information Systems (article, 2023-09-26)
Field: Chemistry — Analytical Chemistry

Efficient Deep Learning Approach for Olive Disease Classification From ancient times olive tree cultivation has been one of the most crucial agricultural activities for Mediterranean countries. In recent years, the role of Artificial Intelligence in agriculture is increasing: its use ranges from monitoring of cultivated soil, to irrigation management, to yield prediction, to autonomous agricultural robots, to weed and pest classification and management, for example, by taking pictures using a standard smartphone or an unmanned aerial vehicle , and all this eases human work and makes it even more accessible. In this work, a method is proposed for olive disease classification, based on an adaptive ensemble of two EfficientNet-b0 models, that improves the state-of-the-art accuracy on a publicly available dataset by 1.6-2.6%. Both in terms of the number of parameters and the number of operations, our method reduces complexity roughly by 50% and 80%, respectively, that is a level not seen in at least a decade. Due to its efficiency, this method is also embeddable into a smartphone application for real-time processing. Computer science ; Artificial intelligence ; Deep learning ; Machine learning ; Pattern recognition (psychology) Spectroscopy and Chemometric Analyses
Authors: Mariam Ksovreli | Tinatin Kachlishvili | Tevdore Mtiulishvili | Giorgi Dzmanashvili | Tatuli Batsatsashvili | Knarita Zurabiani | David Tughushi | Temur Kantaria | Lili Nadaraia | Levan Rusishvili | Olivier Piot | Christine Terryn | Pavel Tchelidze | Ramaz Katsarava | Nina Kulikova
Source: Polymers (article, 2023-08-07)
Field: Materials Science — Biomaterials

Leucine-Based Pseudo-Proteins (LPPs) as Promising Biomaterials: A Study of Cell-Supporting Properties Scaffold-based systems have become essential in biomedical research, providing the possibility of building in vitro models that can better mimic tissue/organic physiology. A relatively new family of biomimetics-pseudo-proteins (PPs)-can therefore be considered especially promising in this context. Three different artificial leucine-based LPP films were tested in vitro as potential scaffolding materials. In vitro experiments were performed using two types of cells: primary mouse skin fibroblasts and a murine monocyte/macrophages cell line, RAW264.7. Cell adhesion and cell spreading were evaluated according to morphological parameters via scanning electron microscopy (SEM), and they were assessed according to actin cytoskeleton distribution, which was studied via confocal laser microscopy. Cell proliferation was evaluated via an MTT assay. Cell migration was studied using time-lapse microscopy. SEM images for both types of cells demonstrated prominent adhesion and perfect cell spreading on all three LPPs. Analyses of actin cytoskeleton organization revealed a high number of focal adhesions and prominent motility-associated structures. A certain stimulation of cell proliferation was detected in the cases of all three LPPs, and two of them promoted macrophage migration. Overall, our data suggest that the LPPs used in the study can be considered potential cell-friendly scaffolding materials. Cell biology ; Cell adhesion ; Confocal microscopy ; Focal adhesion ; Adhesion ; Motility ; Cytoskeleton ; Actin cytoskeleton ; In vitro ; Context (archaeology) ; Biophysics ; Chemistry ; Cell ; Cell migration ; Confocal ; Cell culture ; Scaffold ; Biomedical engineering ; Biology ; Biochemistry ; Medicine Silk-based biomaterials and applications ; Cellular Mechanics and Interactions ; Supramolecular Self-Assembly in Materials
Authors: Michał Landowski | Soma Csaba Simon | Csaba Breznay | Dariusz Fydrych | Balázs Varbai
Source: The International Journal of Advanced Manufacturing Technology (article, 2023-12-15)
Field: Materials Science — Metals and Alloys

Effects of preheating on laser beam–welded NSSC 2120 lean duplex steel Abstract Duplex stainless steels show sustainable alternative for the conventional austenitic grades, with higher strength, higher resistance against stress corrosion cracking, and lower purchase cost. Thus, duplex stainless steel gains more attention in construction, oil and gas, and chemical industries. Among duplex stainless steels, low nickel and low molybdenum alloyed lean duplex stainless steel are a cost-effective substitution of austenitic grades. However, keeping the balanced ferrite/austenite phase ratio in the weld metal can be challenging, mostly for autogenous and low heat input welding processes. In our research, a newly developed NSSC 2120 lean duplex stainless steel grade was welded autogenously by fiber laser welding process. Different welding parameters and preheating temperatures were used during the experiments. The welds were evaluated by microscopic and metallographic techniques, and also by electrochemical corrosion measurements. The welding parameters and the preheating temperature greatly influenced the weld shape and the austenite content in the weld metal. It was found that the focus point distance from the sheet surface had significant effect on the weld geometry. Changing the focus point distance to + 2 mm, the penetration depth increased from 4.96 to 5.53 mm, and increased the austenite content by 2.6%. Due to the preheating the welds became wider and shallower, e.g., from 4.96 to 4.08 mm penetration depth, while the cross-section are increased from 5.10 to 6.12 mm 2 at the same sample. The preheating resulted in more intergranular austenite formation, which meant maximum 4% increase in the weld metal. The increasing austenite content resulted in increasing pitting corrosion resistance in 3.5% NaCl electrolyte, the highest increase was 90 mV. Materials science ; Welding ; Metallurgy ; Austenite ; Heat-affected zone ; Ferrite (magnet) ; Base metal ; Composite material ; Microstructure Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Corrosion Behavior and Inhibition
Authors: Junqian Yang | Keping Zhang | Dongsheng Chen | Xi Zhang | Yanan Zhang
Source: Journal of Vinyl and Additive Technology (article, 2023-09-01)
Field: Materials Science — Polymers and Plastics

Preparation and properties of <scp>PVC</scp> composites filled with walnut shell powder hybrid attapulgite Abstract In order to reveal the effect of alkali treatment of walnut shell (WS) powder and attapulgite (ATP) hybrid filling on the properties of WS/polyvinyl chloride (PVC) composites, and to compare the effects of different reinforcement methods, WS/PVC composites were prepared by single screw melt extrusion. Furthermore, analysis was conducted on the chemical composition, thermal stability, microstructure, and physical, mechanical and wear resistance properties of composites. The results showed that ATP hybrid can enhance the performance of WPC more effectively than alkali treatment, unmodified WS blended with ATP composites have the best physical, mechanical properties, abrasive wear resistance, as well as lower water absorption, compared with the untreated, the tensile strength, bending strength and impact strength increased by 24%, 8%, and 21%, respectively. In addition, the composites of ATP hybrid alkali treated WS have the best thermal stability, and its pyrolysis residue is 15.64% higher than untreated composites. The study found that ATP have a larger potential to enhance the properties of composites than alkali treatment. Highlights Chemical treatment and inorganic mineral particle filling were used to enhance the properties of the WS/PVC composites. The experimental results showed that attapulgite can maximize the properties of the composites without alkali treatment. This means that attapulgite filling is a more effective and environmentally friendly and simple method to enhance the properties of composites than alkali treatment. The wear failure modes of the composites are mainly micro‐indentation and micro‐cutting. Materials science ; Composite material ; Ultimate tensile strength ; Thermal stability ; Microstructure ; Flexural strength ; Extrusion ; Alkali metal ; Absorption of water Natural Fiber Reinforced Composites ; Polymer Nanocomposites and Properties ; biodegradable polymer synthesis and properties
Authors: Katia Benyakoub | М. Кеддам | Brahim Boumaali | M. Kulka
Source: Coatings (article, 2023-06-20)
Field: Materials Science — Materials Chemistry

Kinetic Modelling of Powder-Pack Boronized 4Cr5MoSiV1 Steel by Two Distinct Approaches This work attempts to model the powder-pack boronizing kinetics of 4Cr5MoSiV1 steel in the interval of 1133 and 1253 K in order to predict the layers’ thicknesses. The first approach is referred to as the bilayer model and relies on the conservation principle of mass balance equations at the two phase fronts accounting for the linearity of boron distribution across each boride phase. The second approach deals with the application of dimensional analysis to simulate the boronizing kinetics of 4Cr5MoSiV1 steel. Using the bilayer model and the classical parabolic law, the boron activation energies in FeB and Fe2B were evaluated and discussed in light of the literature data. The estimated boron activation energies from the bilayer model were respectively equal to 164.92 and 153.39 kJ mol−1. These values were very comparable to those calculated from the classical parabolic law. Finally, it was proven that the dimensional analysis was able to simulate the layers’ thicknesses for the selected processing parameters. Bilayer ; Boron ; Boride ; Phase (matter) ; Work (physics) ; Materials science ; Kinetics ; Kinetic energy ; Thermodynamics ; Activation energy ; Analytical Chemistry (journal) ; Mechanics ; Metallurgy ; Physical chemistry ; Chemistry ; Physics ; Classical mechanics ; Chromatography Metal Alloys Wear and Properties ; Advanced materials and composites ; Metal and Thin Film Mechanics
Authors: Emanuele Bosoni | Louis Beal | Marnik Bercx | Peter Blaha | Stefan Blügel | J. D. Broder | Martin Callsen | Stefaan Cottenier | Augustin Degomme | Vladimir Dikan | Kristjan Eimre | Espen Flage−Larsen | Marco Fornari | Alberto Garcı́a | Luigi Genovese | Matteo Giantomassi | Sebastiaan P. Huber | Henning Janssen | Georg Kastlunger | Matthias Krack | Georg Kresse | Thomas D. Kühne | Kurt Lejaeghere | Georg K. H. Madsen | Martijn Marsman | Nicola Marzari | Gregor Michalicek | Hossein Mirhosseini | Tiziano Müller | Guido Petretto | Chris J. Pickard | Samuel Poncé | Gian‐Marco Rignanese | Oleg Rubel | Thomas Ruh | Michael Sluydts | Danny E. P. Vanpoucke | Sudarshan Vijay | Michael Wolloch | Daniel Wortmann | Aliaksandr V. Yakutovich | Ju‐Song Yu | Austin Zadoks | Bonan Zhu | Giovanni Pizzi
Source: arXiv (Cornell University) (preprint, 2023-05-26)
Field: Materials Science — Materials Chemistry

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows Computer science ; Pseudopotential ; Density functional theory ; Range (aeronautics) ; Workflow ; Reliability (semiconductor) ; Transferability ; Periodic boundary conditions ; Protocol (science) ; Computation ; Implementation ; Theoretical computer science ; Algorithm ; Boundary value problem ; Physics ; Programming language ; Materials science ; Quantum mechanics ; Machine learning Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies
Authors: Antonio Minó | Lucio Zeppa | Luigi Ambrosone
Source: International Journal of Molecular Sciences (article, 2023-01-13)
Field: Chemistry — Physical and Theoretical Chemistry

Excess Absorbance as a Novel Approach for Studying the Self-Aggregation of Vital Dyes in Liquid Solution In the present paper, a simple method for analyzing the self-aggregation of dyes in a solution by a UV-visible absorption measurements is proposed. The concept of excess absorbance is introduced to determine an equation whose coefficients determine the parameters of the aggregation equilibrium. The computational peculiarities of the model are first discussed theoretically and then applied to sodium fluorescein in polar protic and aprotic solvents, as well as in aqueous solutions of methylene blue, which is a cationic dye. Although the experimental responses are very different, the model appears to work equally well in both cases. The model reveals that the trimer is the most likely configuration in both solvents. Furthermore, aggregation is strongly favored for the protic solvent. Interestingly, the model establishes that in aqueous solutions of methylene blue, the tetramer is the predominant form, which has long been assumed and recently demonstrated with sophisticated computational techniques. Absorbance ; Aqueous solution ; Chemistry ; Cationic polymerization ; Trimer ; Methylene blue ; Solvent ; Tetramer ; Absorption (acoustics) ; Work (physics) ; Photochemistry ; Organic chemistry ; Dimer ; Materials science ; Chromatography ; Thermodynamics Photochemistry and Electron Transfer Studies ; Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies
Authors: Isabel Cooley | Elena Besley
Source: Chemistry of Materials (article, 2023-12-19)
Field: Chemistry — Inorganic Chemistry

Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal–Organic Frameworks? The nature and magnitude of effects of residual solvent on gas uptake and selectivity in metal–organic frameworks (MOFs) have been systematically studied using high-throughput Monte Carlo simulations in the Grand Canonical ensemble. We focus on the uptake and separation of the essential CO2 and CH4 gases, which are pertinent to biogas upgrading and other common industrial processes and represent distinct types of interaction with the host MOF structures. We demonstrate that in circumstances where the residual solvent has a significant effect, CO2 uptake and selectivity in a curated data set of MOFs are likely to be affected negatively by its presence, while CH4 uptake may be affected either positively or negatively with a preference for positive effects. Both negative and positive residual solvent effects become greater at a higher pressure. Chemical, physical, and geometrical origins of the residual solvent effect have also been discussed. The relationship between various geometrical properties of MOFs and the extent of the residual solvent effect has been assessed, showing the greatest impact on MOFs with a pore diameter of around 5 Å. These results inform whether the presence of residual solvent is likely to be useful or detrimental in a MOF for a given application. Sorption ; Metal-organic framework ; Solvent ; Residual ; Molecule ; Materials science ; Organic molecules ; Organic solvent ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Adsorption ; Organic chemistry ; Computer science ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Alessandra Pisu | Francesco Siddi | Giancarlo Cappellini | Roberto Cardia
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Optical properties of nanostructured antiviral and anticancer drugs We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fullerenes (C<sub>24</sub>, B<sub>12</sub>N<sub>12</sub>, Ga<sub>12</sub>N<sub>12</sub>) and doped fullerenes (C<sub>23</sub>B, CB<sub>11</sub>N<sub>12</sub>) are considered as nanocarriers. Some combined configurations between the drug molecules and the carrier nanostructures have been then studied. The optical absorption properties of the above mentioned drug molecules and their carrier nanostructures in the free and bound states are obtained by a TD-DFT method, in gas phase and in aqueous solution. We perform a detailed analysis of the modifications arising in the absorption spectra that take place in some linked configurations between the drug molecules and the carrier nanostructures. These changes could be of importance as an optical fingerprint of the realized drug/carrier link. Nanotechnology ; Pharmacology ; Chemistry ; Materials science ; Medicine Fullerene Chemistry and Applications ; Nonlinear Optical Materials Research ; Protein Interaction Studies and Fluorescence Analysis
Authors: Krzysztof Jaśkowiec | Z. Pirowski | M. Głowacki | Magdalena Bisztyga-Szklarz | Adam Bitka | Marcin Małysza | D. Wilk-Kołodziejczyk
Source: Materials (article, 2023-04-13)
Field: Materials Science — Materials Chemistry

Analyze the Wear Mechanism of the Longwall Shearer Haulage System The wear characteristics and related mechanisms of the Longwall Shearer Haulage System were investigated. Wear is one of the main reasons for failures and downtimes. This knowledge can help solve engineering problems. The research was carried out at a laboratory station and a test stand. The publication presents the results of tribological tests carried out in laboratory conditions. The aim research was to select the alloy intended for casting the toothed segments of the haulage system. The track wheel was made by the forging method using steel 20H2N4A. Haulage System was tested on the ground using a longwall shearer. Selected toothed segments were subjected to tests on this stand. The cooperation of the track wheel and toothed segments in the tootbar were analyzed by a 3D scanner. Debris chemical composition was also appointed, as well as mass loss of toothed segments. The developed solution toothed segment an increase in the service life of the track wheel in real conditions. The results of the research also contribute to reducing the operating costs of the mining process. Haulage ; Track (disk drive) ; Engineering ; Mining engineering ; Service life ; Process (computing) ; Casting ; Automotive engineering ; Forensic engineering ; Mechanical engineering ; Computer science ; Materials science ; Metallurgy Metal Alloys Wear and Properties ; Mechanical Engineering Research and Applications ; Surface Treatment and Coatings