jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: A‐Young Lee | Min-Ha Lee | Song‐Yi Kim | Jun Han | Ki‐Hoon Kang | Jong-Woo Kim
Source: Metals (article, 2022-11-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Secondary Phases on Multi-Step Phase Transitions and Magnetocaloric Properties in MnFe-Based Alloys This study investigated the effect of the secondary phases on multi-step phase transitions and the magnetocaloric properties depending on the Ge content in the MnFeCoPSiGe alloys. Two-step phase transitions were observed by the variations of the Fe2P-type hexagonal structure (first-order) and secondary phases (second-order). The Curie temperature alters with non-linear behavior consistent with change of the lattice parameters. In addition, the magnetic entropy change decreased with the increase of the Ge content and, subsequently, fractions of the secondary phases. However, the morphological variation of microstructure, distributed as a circular-type shape of the Fe2P-type hexagonal structure in the Ge-rich matrix, increased the magnetic entropy change. Therefore, the addition of Ge enables the control of the Curie temperature to be applicable for high temperature operating devices. The control of the secondary phases and morphology of the microstructure are crucial to improve the phase transition and magnetic entropy change. Magnetic refrigeration ; Microstructure ; Curie temperature ; Materials science ; Hexagonal crystal system ; Phase transition ; Condensed matter physics ; Entropy (arrow of time) ; Thermodynamics ; Crystallography ; Ferromagnetism ; Magnetic field ; Magnetization ; Metallurgy ; Chemistry ; Physics Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations
Authors: Daniel Andres Palacio Badel | Universidad del Valle | Manuel Francisco Melendrez Castro | Enrique Combatt Caballero | Manuel Palencia | Mindtech s.a.s
Source: Journal of Science with Technological Applications (article, 2022-08-01)
Field: Chemistry — Analytical Chemistry

Caracterización de huella espectral de biopolímeros y matrices biopolímericas asociadas con alimentos y productos agrícolas mediante &amp;#34;functionally-enhanced derivative spectroscopy (feds)&amp;#34; Caracterizacin de huella espectral de biopolmeros y matrices biopolmericas asociadas con alimentos y productos agrcolas mediante "functionally-enhanced derivative spectroscopy (FEDS)" Financiacin Humanities ; Physics ; Philosophy Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Joshua D. Elliott | Mara Chiricotto | Alessandro Troisi | Paola Carbone
Source: arXiv (Cornell University) (preprint, 2022-03-04)
Field: Chemistry — Physical and Theoretical Chemistry

Do specific ion effects influence the physical chemistry of aqueous\n graphene-based supercapacitors? Perspectives from multiscale QMMD simulations Whether or not specific ion effects determine the charge storage properties\nof aqueous graphene and graphite-based supercapacitors remains a highly debated\ntopic. In this work we present a multiscale quantum mechanics classical\nmolecular dynamics investigation of aqueous mono- and divalent salt\nelectrolytes in contact with fully polarizable charged graphene sheets. By\ncomputing both the electrochemical double layer and quantum capacitance we\nobserve a constant electrode specific capacitance with cationic radii and\ncharge. Counterintuitively, we determine that a switch in the cation adsorption\nmechanism from inner to outer Helmholtz layers leads to negligible changes to\nthe EDL capacitance, this appears to be due to the robust electronic structure\nof the graphene electrodes. However, the ability of ions (such as K+) with a\nrelatively low hydration free energy to penetrate the inner Helmholtz plane and\nadsorb directly on the electrode surface is found to slow their diffusion\nparallel to the interface. Ions in the outer Helmholtz layer are found to have\nhigher diffusivity at the surface due to their position in ion channels between\nwater layers. Our results show that surface effects such as the surface\npolarization and the partial dehydration and local structuring of ions on the\nsurface underpin the behaviour of cations at the interface and add a vital new\nperspective on trends in ion mobilities seen under confinement.\n Graphene ; Chemical physics ; Supercapacitor ; Adsorption ; Ion ; Electrolyte ; Aqueous solution ; Capacitance ; Materials science ; Molecular dynamics ; Surface charge ; Chemistry ; Electrode ; Nanotechnology ; Computational chemistry ; Physical chemistry Electrostatics and Colloid Interactions ; Nanopore and Nanochannel Transport Studies ; Graphene research and applications
Authors: Oliver M. Crook | Chun‐wa Chung | Charlotte M. Deane
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-07-19)
Field: Chemistry — Spectroscopy

A functional Bayesian model for hydrogen-deuterium exchange mass-spectrometry Abstract Proteins often undergo structural perturbations upon binding to other proteins or ligands or when they are subject to environmental changes. Hydrogen deuterium exchange mass-spectrometry (HDX-MS) can be used to explore conformational changes in proteins by examining differences in the rate of deuterium incorporation in different contexts. To determine deuterium incorporation rates, HDX-MS measurements are typically made over a time course. Recently introduced methods show that incorporating the temporal dimension into the statistical analysis improves power and interpretation. However, these approaches have technical assumptions which hinder their flexibility. Here, we propose a more flexible methodology by reframing these methods in a Bayesian framework. Our proposed framework has improved algorithmic stability, allows us to perform uncertainty quantification, and can calculate statistical quantities that are inaccessible to other approaches. We demonstrate the general applicability of the method by showing it can perform rigorous model selection on a spike-in HDX-MS experiment and improved interpretation in an epitope mapping experiment. Bayesian analysis of an HDX experiment with an antibody dimer bound to an E3 ubiquitin ligase identifies at least two interaction interfaces where previous methods obtained confounding results due to the complexities of conformation change on binding. Our findings are consistent with the co-crystal structure of these proteins, demonstrating a bayesian approach can identify important binding epitopes from HDX data. Hydrogen–deuterium exchange ; Bayesian probability ; Chemistry ; Computer science ; Mass spectrometry ; Artificial intelligence ; Chromatography Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Protein Structure and Dynamics
Authors: Andreas H. Göller
Source: Research Square (preprint, 2022-04-05)
Field: Materials Science — Materials Chemistry

Reliable Gas-Phase Tautomer Equilibria of Drug-like Molecule Scaffolds and the Issue of Continuum Solvation Abstract Accurate calculation of relative tautomer energies in different environments is a prerequisite to many parameters of relevance in drug discovery. This work provides a thorough benchmark of the semiempirical methods AM1, PM3 and GFN2-xTB, the force-field OPLS4, Hartree-Fock and HF-3c, the density functionals PBEh-3c, B97-3c, r2SCAN-3c, PBE, PBE0, TPSS, r2SCAN, ω-B97X-V, M06-2X, B3LYP, B2PLYP, and MP2 versus the coupled-cluster gold-standard DLPNO-CCSD(T) with def2-QZVPP basis sets applied. The outperforming method identified is M06-2X, whereas r2SCAN-3c is the best-perfoming method in the set of cost-optimized ones. Application of the identified methods on a challenging subset from the SAMPL2 challenge provides evidence that deviations from experiment is caused by deficiencies of current continuum solvation methods. Solvation ; Coupled cluster ; Implicit solvation ; Tautomer ; Gas phase ; Benchmark (surveying) ; Relevance (law) ; Molecule ; Density functional theory ; Computational chemistry ; Statistical physics ; Chemistry ; Thermodynamics ; Physics ; Quantum mechanics ; Stereochemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Molecular Junctions and Nanostructures
Authors: Siqi Wu | Jiaming Zhu | Penghui Yang | Yuchang Cao
Source: Highlights in Science Engineering and Technology (article, 2022-12-03)
Field: Materials Science — Materials Chemistry

Optimal Design of Heat Dissipation Scheme of Submarine Data Center Based on Multi-objective Programming Aiming at the heat dissipation scheme of submarine data center, firstly, the main constituent materials of submarine container are screened by using deviation matrix; Secondly, considering the budget conditions, the water temperature equation is established, and the placement water depth and container wall thickness are determined by multi-objective programming method; Finally, considering the influence of seasonal factors and tidal factors, the influence of temperature on container heat dissipation is estimated. The research shows that: it is more suitable to choose AISI 1080 Steel as the material for the submarine data center under the conditions of comprehensive consideration of budget, water pressure, water temperature and other factors. Submarine ; Container (type theory) ; Dissipation ; Scheme (mathematics) ; Marine engineering ; Data center ; Computer science ; Environmental science ; Engineering ; Mathematics ; Mechanical engineering ; Thermodynamics ; Physics ; Mathematical analysis Thermal properties of materials ; Heat Transfer and Optimization ; Silicon Carbide Semiconductor Technologies
Authors: Edel R. Martnez | Solomon Tesfamariam
Source:  (preprint, 2022-07-07)
Field: Materials Science — Metals and Alloys

Phase-field modeling of near-neutral pH stress corrosion crack initiation life in underground pipelines A unified phase-field theory is introduced to describe crack initiation and early crack growth due to pitting corrosion of pipelines in contact with near-neutral pH groundwater. The model incorporates a formulation that accounts for stochastic corrosion-induced crack nucleation events at pit sites. This approach supplies a modeling framework to handle the combined effects of electrochemical transformation of the original metal, hydrogen diffusion and resulting embrittlement of the original metal, and mechanical stresses. This is a robust computational approach to tracking the evolving metalelectrolyte interface and embrittlement regions. It was confirmed that dissolved hydrogen into the material promotes crack initiation over a wide potential range and that pitting corrosion, as a precursor of stress corrosion cracking, has a recognizable influence on strength over time. It is expected that this work provides the ground for modeling the pit-to-crack transition required to effectively control very slow crack-in-colonies in pipelines. Hydrogen embrittlement ; Corrosion ; Materials science ; Stress corrosion cracking ; Nucleation ; Pitting corrosion ; Metallurgy ; Stress field ; Crack closure ; Pipeline transport ; Stress (linguistics) ; Embrittlement ; Structural engineering ; Fracture mechanics ; Composite material ; Finite element method ; Engineering ; Thermodynamics ; Mechanical engineering Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Material Properties and Failure Mechanisms
Authors: Aaron N. Koop | Daniel R. Hirmas | Sharon Billings | Li Li | Alejandro José Pérez Cueva | Xi Zhang | Hang Wen | Attila Nemes | Lígia F. T. de Souza | Hoori Ajami | Alejandro N. Flores | Aoesta K. Rudick | Annalise Guthrie | Lola Klamm | Micah Unruh | Pamela Sullivan
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Biomaterials

Is Macroporosity Controlled by Complexed Clay and Soil Organic Carbon? Soil science ; Soil horizon ; Soil carbon ; Soil morphology ; Total organic carbon ; Hydraulic conductivity ; Environmental science ; Soil water ; Porosity ; Soil structure ; Soil organic matter ; Geology ; Environmental chemistry ; Chemistry ; Geotechnical engineering Clay minerals and soil interactions ; Soil Carbon and Nitrogen Dynamics
Authors: I. Zhydenko | Halyna Klym
Source: Electronics and Information Technologies (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

SIMULATION OF THE TUNNELING CONDUCTIVITY IN REFRACTORY NANOTUBE/DIELECTRIC COMPOSITE SYSTEMS An approach to calculating the integral conductivity of a model refractory nanotube/dielectric composite system is considered. The conductivity of a random network of nanotubes formed in a dielectric medium was simulated taking into account the tunneling conductivity between individual nanotubes located in close proximity and taking into account the internal conductivity of the nanotubes. It is established that the “solid core” model can be effectively used to predict the parameters of the manufactured composite, which is an important step towards creating a material with the desired properties. It is shown that the conductivity in the composite system deteriorates at using nanotubes with a larger diameter. This is due to the reduction of the percolation effect for such nanotubes. Key words: nanocomposite, nanotube, tunneling conductivity, computer simulation. Nanotube ; Materials science ; Conductivity ; Dielectric ; Composite number ; Quantum tunnelling ; Percolation (cognitive psychology) ; Carbon nanotube ; Nanocomposite ; Percolation threshold ; Percolation theory ; Composite material ; Nanotechnology ; Electrical resistivity and conductivity ; Optoelectronics ; Physics Graphene research and applications
Authors: Mengmeng SHANG | Long Xue | Yifan ZHANG | Muhua Liu | Jing Li
Source: Research Square (preprint, 2022-07-27)
Field: Chemistry — Analytical Chemistry

Full Surface Defect Detection of Spherical Fruit Based on Hyperspectral Online Sorting Technology Abstract The whole surface hyperspectral image acquisition of spherical fruit is particularly important for the detection and quality classification of fruit surface defects. Because the light intensity at the edge of the spherical fruit is lower than that in the middle, the defects on the surface of the fruit cannot be effectively identified. In this paper, a hyperspectral online sorting device for the whole surface of spherical fruits is proposed. The correction of light intensity of spherical fruits is realized by using spectral characteristic peaks and the Non-uniformity Correction based on Quadratic Curve Fitting (QCF). First of all, the image data of navel orange was collected by online detection sorting equipment and the spectral image of the characteristic wave peak of 1655.72 nm was extracted. Then, the light intensity at the edge of the spherical fruit is enhanced by Non-uniformity Correction. Finally, the corrected image is segmented by the threshold to obtain surface defects. Ultimately, the online sorting test is carried out, and the detection accuracy is 100%. For defective navel oranges, the number of defect pixels after light intensity enhancement is effectively improved compared with that before light intensity enhancement. This indicates that this method not only overcomes the defect of the uneven light intensity distribution of spherical fruit surface images, but also effectively improves the sensitivity of defect detection. At the same time, the dimensionality reduction of hyperspectral data is also carried out, which is conducive to improving the efficiency of online detection. Hyperspectral imaging ; Sorting ; Navel orange ; Intensity (physics) ; Pixel ; Materials science ; Light intensity ; Optics ; Artificial intelligence ; Surface (topology) ; Mathematics ; Computer science ; Computer vision ; Physics ; Geometry ; Algorithm Spectroscopy and Chemometric Analyses ; Industrial Vision Systems and Defect Detection ; Smart Agriculture and AI
Authors: Sudheer Menon | Shanmughavel Piramanayagam | Gopal Agarwal
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-02-07)
Field: Chemistry — Spectroscopy

BIOINFORMATICS ANALYSIS OF ACTIN MOLECULES AND THE ACTIN GENE BY NEXT-GENERATION SEQUENCING DATA INSIGHTS CELL MOBILITY The modern-day have a look at received 24,891 collapsed isoforms of full-duration transcripts, and 20,662 have been mapped to recognized annotated genes, consisting of 17, one hundred seventy-five novel transcripts. The modern-day have a look at additionally diagnosed 915 fusion genes, 1794 novel genes, 2435 lengthy non-coding RNAs (lncRNAs), and 20,356 opportunity splicing events. Moreover, evaluation of differentially expressed genes (DEGs) found out that genes concerned in metabolic and molecular proliferation strategies have been notably enriched in up-regulated and down-regulated sets, respectively, in BPH, ate up resistant rice relative to BPH ate up inclined wild kind rice. Furthermore, the FoxO signaling pathway becomes concerned and genes associated with BPH hunger reaction (Nlbmm), apoptosis and autophagy (caspase 8, ATG13, BNIP3, and IAP), energetic oxygen elimination (catalase, MSR, ferritin) and detoxification (GST, CarE) have been up-regulated in BPH responses to resistant rice. The brown planthopper (BPH), Nilaparvatalugens, is one of the principal pests of rice (Oryza sativa). Plant defenses in opposition to insect herbivores had been drastically studied, however, our expertise of insect responses to host flowers’ resistance mechanisms remains limited. The cause of this have a look at is to signify transcripts of BPH and monitor the responses of BPH bugs to resistant rice at transcription stage through the usage of the superior molecular techniques, the next-era sequencing (NGS) and the single-molecule, real-time (SMRT) sequencing. Actin ; Computational biology ; Gene ; Biology ; Cell biology ; Genetics Advanced Proteomics Techniques and Applications
Authors: Sara Khalil
Source: Deep Blue (University of Michigan) (article, 2022-08-24)
Field: Materials Science — Biomaterials

Nanomaterial for Treating Stroke "Stroke is one of the most lethal diseases worldwide where it is expected that among 23 million cases, 7.8 million patients will die in the coming eight years. Several factors might cause strokes including genetics and lifestyles. Due to the increased risks of mortality, and the drawbacks of current conventional therapies, finding new therapeutical methods for treating strokes is crucial. One approach is nanotechnology that has been proven to be promising in the field of medical research including stroke treatments. Many types of nanomaterials have been involved in drug delivery including gold nanoparticles and polymeric nanoparticles aiming for an early diagnosis of stroke and treating it with minimal side effects and maximal success. In this study, we investigated the effect of using cell membrane and exosomes derived from human brain microvascular endothelial cells to enhance the activity of some drugs that are used in treating stroke and tested the ability of using such biocompatible particles in dissolving a fibrin clot without causing cytotoxicity and ROS. The objective of this study was accomplished by performing corresponding experiments that studied the activity of the prepared particles and proved their effectiveness. In addition, characterization tools such as flow cytometry, biochemical assays, and dynamic light scattering. This study reveals that the effectiveness of using cell membranes and exosomes to coat tPA and plasminogen in order to enhance their ability in dissolving a fibrin clot, thus further increase their effectiveness in stroke treatments while reducing their side effects when administered freely. Furthermore, this study proves the effectiveness of catalase against the toxicity and ROS caused by H2O2 in addition to showing the efficiency of encapsulating catalase within exosomes, alone and with tPA, to enhance the particles efficacy, first treating a stroke, and second by preventing cytotoxicity and ROS." Nanomaterials ; Stroke (engine) ; Nanotechnology ; Materials science ; Engineering Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers ; Graphene and Nanomaterials Applications
Authors: Viktor Andonovic | Mimoza Kovaci Azemi | Beti Andonović | Aleksandar Dimitrov
Source: Proceedings of the ENTRENOVA - Enterprise Research Innovation Conference (article, 2022-11-10)
Field: Materials Science — Materials Chemistry

Mathematical Analysis in Characterization of Carbon Nanotubes (CNTs) as possible Mosquito Repellents Mosquitoes are a great threat to human health to date and are a subject of interdisciplinary research involving scientists from many areas. Recently much attention has been put to novel approaches to mosquito repellent products that involve the use of novel materials, such as carbon nanomaterials, where it is essential to determine their properties. This research discusses the full molecular characterization of carbon nanotubes (CNTs) produced by electrolysis in molten salts. Each CNT has its mathematical representation due to its hexagonal lattice structure. Multi-wall carbon nanotubes (MWCNTs) are considered. The focus is on determining their structural parameters: innermost and outermost diameters, chiral indices m and n, number of walls, and unit cell parameters. Corresponding frequency parts of Raman spectra of four experimentally produced CNTs are elaborated, and Python programming and Mathematica are employed for the most accurate (m,n) assignment. Determining the chirality of these samples enables the calculation of other structural properties, which are performed now, including their graph representation. The latter enables the evaluation of different distance-based topological indices (Wiener, Balaban, Sum-Balaban, Harary index, etc.) to predict some index-related properties of the molecules. Carbon nanotube ; Molecular graph ; Nanotechnology ; Characterization (materials science) ; Chirality (physics) ; Topological index ; Materials science ; Raman spectroscopy ; Graph ; Computer science ; Computational chemistry ; Chemistry ; Physics ; Theoretical computer science Carbon Nanotubes in Composites ; Semiconductor materials and interfaces