jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gunhoo Woo | Jinill Cho | H. J. Yeom | Min Young Yoon | Geon Woong Eom | Muyoung Kim | Jihun Mun | Hyo‐Chang Lee | Hyeong‐U Kim | Hocheon Yoo | Taesung Kim
Source: Small Science (article, 2023-11-21)
Field: Materials Science — Materials Chemistry

Temperature‐Dependent Phase Transition in WS<sub>2</sub> for Reinforcing Band‐to‐Band Tunneling and Photoreactive Random Access Memory Application In the era of big data, negative differential resistance (NDR) devices have attracted significant attention as a means of handling massive amounts of information. While 2D materials have been used to achieve NDR behavior, their intrinsic material characteristics have produced limited performance improvements. In this article, a facile phase modification method is presented via a plasma-assisted sulfidation process to synthesize multiphased WS<sub>2</sub> thin films, including distorted 1 T (D-1 T) phase and 2 H phases for photoreactive NDR devices with <i>p</i>-Si. The D-1 T phase offers a feasible route to achieve high-performance NDR devices with excellent stability and semimetallic properties. A comprehensive investigation of experimental and computational analyses elucidates the phase transition mechanism with various temperatures and electrical properties of D-1 T WS<sub>2</sub>. In addition, optimizing electron tunneling in the multiple-phased tungsten disulfide (MP-WS<sub>2</sub>)/<i>p</i>-Si heterojunction at MP-WS<sub>2</sub> with 77.4% D-1 T phase results in superior NDR performance with a peak-to-valley current ratio of 13.8 and reliable photoreactive random-access memory. This unique phase engineering process via plasma-assisted sulfidation provides a pioneering perspective in functionalization and reliability for next-generation nanoelectronics. Sulfidation ; Nanoelectronics ; Materials science ; Quantum tunnelling ; Phase (matter) ; Heterojunction ; Nanotechnology ; Optoelectronics ; Phase transition ; Surface modification ; Tungsten ; Phase-change memory ; Computer science ; Chemistry ; Condensed matter physics ; Physics ; Physical chemistry 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Charles Wang Wai Ng | Lisa Touyon | Sanandam Bordoloi
Source: Journal of Hydrology and Hydromechanics (article, 2023-05-14)
Field: Materials Science — Biomaterials

Influence of biochar on improving hydrological and nutrient status of two decomposed soils for yield of medicinal plant - <i>Pinellia ternata</i> Abstract The root tuber of Pinellia ternata has been used as a traditional therapeutic herbal medicine. It is reported to impart beneficial attributes in recovering COVID-19 patients. To meet an increasing demand of P. ternata , this study is intended to investigate the effects of biochar on the soil hydrological and agronomic properties of two decomposed soils (i.e., completely decomposed granite (CDG) and lateritic soil) for the growth of P. ternata . The plant was grown in instrumented pots with different biochar application rate (0%, 3% and 5%) for a period of three months. Peanut shell biochar inclusion in both soils resulted in reduction of soil hydraulic conductivity and increase in soil water retention capacity. These alterations in hydrological properties were attributed to measured change in total porosity, biochar intra pore and hydrophilic functional groups. The macro-nutrient (i.e., N, P, K, Ca, and Mg) concentration of both soils increased substantially, while the pH and cation exchange capacity levels in the amended soils were altered to facilitate optimum growth of P. ternata. The tuber biomass in biochar amended CDG at all amendment rate increases by up to 70%. In case of lateritic soil, the tuber biomass increased by 23% at only 5% biochar application rate. All treatments satisfied the minimum succinic acid concentration required as per pharmacopoeia standard index. The lower tuber biomass exhibits a higher succinic acid concentration regardless of the soil type used to grow P. ternata . The biochar improved the yield and quality of P. ternata in both soils. Biochar ; Soil water ; Pinellia ternata ; Amendment ; Nutrient ; Cation-exchange capacity ; Chemistry ; Biomass (ecology) ; Agronomy ; Environmental science ; Biology ; Soil science ; Pyrolysis Clay minerals and soil interactions ; Soil Carbon and Nitrogen Dynamics ; Soil and Unsaturated Flow
Authors: Enrico Bovo | Andrea Pieressa | Marco Sorgato | Giovanni Lucchetta
Source: Sustainable materials and technologies (article, 2023-11-22)
Field: Materials Science — Polymers and Plastics

The influence of material properties and process parameters on energy consumption during extrusion of flexible PVC The aim of this work is thus to investigate the correlation between the process settings, the material properties, and the extrusion energy consumption. Experiments were conducted on a laboratory extruder, testing different flexible PVCs. During continuous single-screw extrusion for various process conditions, power signals were recorded for the extruder's motor and the entire machine. According to the results of the previous works, the absorbed current, the power factor, and the total active power increased with the screw speed for all the tested materials. However, due to the high content of additives, the considered materials exhibited wall-slip during extrusion, and the influence of the slip behavior on the specific energy consumption was evaluated too. It was found that the specific energy consumption did not decrease monotonically with the screw speed, and thus the maximum energy efficiency can not always be achieved at the highest screw speed. Significant correlations were found between the material's hardness, viscosity, and process energy usage, with the hardest and most viscous materials requiring more energy to be extruded. Extrusion ; Plastics extrusion ; Materials science ; Energy consumption ; Slip (aerodynamics) ; Composite material ; Specific energy ; Viscosity ; Power consumption ; Mechanical engineering ; Power (physics) ; Process engineering ; Engineering ; Thermodynamics ; Physics Polymer Science and PVC ; Rheology and Fluid Dynamics Studies ; Polymer crystallization and properties
Authors: K. Kutorasiński | Jarosław Pawłowski | Paweł Leszczyński | Marcin Szewczyk
Source: Scientific Reports (article, 2023-10-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nonlinear modeling of magnetic materials for circuit simulations Magnetic materials in the form of magnetic rings are widely used in power engineering products. In many cases, they operate in high frequency and in nonlinear conditions, e.g., as damping elements in electrical power substations equipped with Gas-Insulated Switchgear (GIS) where they provide suppression of Very Fast Transient Overvoltages (VFTOs). To model phenomena in GIS with magnetic rings it is required to have realistic time-dependent models of magnetic materials operating in a wide frequency range and nonlinear conditions. Nowadays, this has become even more relevant due to the actual trend in the industry to create digital twins of physical devices. Models composed of high-precise discrete lumped nonlinear elements are in demand in circuit simulators like SPICE. This work introduces a method based on classical algorithms that find equivalent lumped models of magnetic cores based on frequency-dependent measurements of impedance under DC-bias current. The model is specifically designed to have smooth behavior in the current domain and thanks to that to improve numerical stability in the time domain simulations. Nonlinear system ; Computer science ; Statistical physics ; Physics Magnetic Properties and Applications ; Magnetic Field Sensors Techniques ; Electromagnetic Simulation and Numerical Methods
Authors: KONG Xuefeng | PAN Jun | QIAN Ping | WEI Yimin | CHEN Wenhua
Source: Journal of Mechanical Engineering (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Review of Multivariate Dependent Degeneration Modeling Methods for Mechanical Products 摘要： 退化建模是开展机械产品可靠性评估与剩余寿命预测、指导产品使用维护管理决策优化的关键技术。随着机械产品日趋结构复杂化与功能多样化方向发展，多变量退化数据由于能够更全面地反映产品健康状态，其建模方法在近几年受到研究者们的广泛关注，特别是针对多变量退化过程中普遍存在的随机相依性，构建诸多实用有效的多变量相依退化模型，提高了复杂机械产品寿命与可靠性的评估精度。然而，目前还没有形成针对该主题的系统性综述。为促进多变量相依退化建模方法的发展与应用，从研究现状、发展趋势及应用研究等方面，对现有的多变量相依退化建模方法进行回顾和总结。首先，介绍三类常用多变量相依退化建模方法的原理及其优缺点；接着，探讨考虑多源随机性、外部协变量以及时变随机相依性等因素影响下的多变量相依退化模型扩展研究；随后，讨论多变量相依退化模型在加速试验方案设计、剩余寿命预测和维修策略优化中的应用研究；最后，针对未来值得深入研究的方向进行归纳和总结。 Multivariate statistics ; Degeneration (medical) ; Computer science ; Medicine ; Machine learning ; Pathology Material Properties and Failure Mechanisms ; Engineering Diagnostics and Reliability ; Industrial Technology and Control Systems
Authors: Yu‐Luan Chen | Hironobu Tsukada | Snežana Milanović | Lei Shi | Yan Li | Yongcai Mao | Kenneth S. Koblan | Gerald R. Galluppi
Source: Neurology and Therapy (article, 2023-03-17)
Field: Chemistry — Organic Chemistry

Comparative Bioequivalence of Tablet and Capsule Formulations of Ulotaront and the Effect of Food on the Pharmacokinetics of the Tablet Form in Humans The results showed geometric mean ratios and 90% CIs for both C<sub>max</sub> and AUC<sub>0-∞</sub> for ulotaront were well within typical bioequivalence criteria of 80-125% for both the BE and FE studies, thereby confirming the bioequivalence of the two dosage forms and no significant food effect. Bioequivalence ; Pharmacokinetics ; Medicine ; Capsule ; Pharmacology ; Neurology ; Medical physics ; Traditional medicine Carbohydrate Chemistry and Synthesis ; Chemical synthesis and pharmacological studies ; Synthesis of Organic Compounds
Authors: Yoshitake Suganuma | James A. Elliott
Source: Macromolecular Theory and Simulations (article, 2023-04-14)
Field: Materials Science — Polymers and Plastics

Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics Abstract Given the importance of preserving the mechanical properties of recycled isotactic polypropylene (iPP) during its processing, this work provides an improved understanding of the contribution of introducing physical or chemical crosslinks using the dissipative particle dynamics (DPD) method, which makes it possible to model iPP structures with a realistic range of crosslink densities. First, the protocol to build a coarse‐grained model of iPP from an all‐atom expression by Bayesian optimization is described. A Bayesian optimization procedure employing two different cutoff distances successfully provides optimal DPD parameters reproducing iPP's properties compared to the all‐atom system. Then, the coarse‐grained iPP model with optimal DPD parameters is applied to study structures containing a realistic range of crosslink densities to evaluate their mechanical properties. These calculations demonstrate that the mechanical properties such as the Young's modulus and ultimate strength increase while the fracture strain decreases with an increase in the crosslink density, which is consistent with experimental observations. The results also show that there is a critical crosslink density above which these properties start to be improved due to the introduction of crosslinks. These findings can help us to obtain targeted properties of recycled iPP by introducing physical or chemical crosslinks. Tacticity ; Dissipative particle dynamics ; Materials science ; Molecular dynamics ; Modulus ; Range (aeronautics) ; Dissipative system ; Particle (ecology) ; Work (physics) ; Polypropylene ; Composite material ; Polymer ; Thermodynamics ; Computational chemistry ; Chemistry ; Physics Polymer crystallization and properties ; Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization
Authors: Hadil Faris Alotaibi | Ahmad J. Obaidullah | Bader Huwaimel | Jowaher Alanazi | Muteb Alanazi | Tareq Nafea Alharby | Farhan Alshammari
Source: Journal of Molecular Liquids (article, 2023-10-15)
Field: Chemistry — Spectroscopy

Pharmaceutical nanonization by green supercritical processing: Investigation of Exemestane anti-estrogenic medicine solubility using machine learning Solubility ; Supercritical fluid ; Machine learning ; Bioavailability ; Computer science ; Exemestane ; Artificial intelligence ; Mean squared error ; Chemistry ; Pharmacology ; Mathematics ; Statistics ; Medicine ; Tamoxifen ; Organic chemistry Analytical Chemistry and Chromatography ; Phase Equilibria and Thermodynamics ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Pieterjan Robbe | Sophie Blondel | Tiernan Casey | A. Lasa | Khachik Sargsyan | Brian D. Wirth | Habib N. Najm
Source: Computational Materials Science (article, 2023-05-08)
Field: Materials Science — Materials Chemistry

Global sensitivity analysis of a coupled multiphysics model to predict surface evolution in fusion plasma–surface interactions Multiphysics ; Sensitivity (control systems) ; Statistical physics ; Plasma ; Fusion power ; Helium ; Fusion ; Uncertainty quantification ; Surface (topology) ; Computer science ; Physics ; Materials science ; Biological system ; Computational physics ; Mechanics ; Mathematics ; Finite element method ; Nuclear physics ; Thermodynamics ; Engineering ; Atomic physics ; Machine learning Fusion materials and technologies ; Nuclear reactor physics and engineering ; Magnetic confinement fusion research
Authors: Lawson T. Glasby | Rama Oktavian | Ke‐Wei Zhu | Joan Cordiner | Jason C. Cole | Peyman Z. Moghadam
Source: Journal of Chemical Information and Modeling (article, 2023-09-26)
Field: Chemistry — Inorganic Chemistry

Augmented Reality for Enhanced Visualization of MOF Adsorbents Augmented reality (AR) is an emerging technique used to improve visualization and comprehension of complex 3D materials. This approach has been applied not only in the field of chemistry but also in real estate, physics, mechanical engineering, and many other areas. Here, we demonstrate the workflow for an app-free AR technique for visualization of metal-organic frameworks (MOFs) and other porous materials to investigate their crystal structures, topology, and gas adsorption sites. We think this workflow will serve as an additional tool for computational and experimental scientists working in the field for both research and educational purposes. Workflow ; Visualization ; Computer science ; Field (mathematics) ; Augmented reality ; Real estate ; Adsorption ; Metal-organic framework ; Nanotechnology ; Materials science ; Human–computer interaction ; Chemistry ; Artificial intelligence ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science
Authors: Changzhi Ai | Jin Hyun Chang | Alexander Sougaard Tygesen | Tejs Vegge | Heine Anton Hansen
Source: Journal of Catalysis (article, 2023-11-01)
Field: Materials Science — Materials Chemistry

Impact of hydrogen concentration for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si10.svg" display="inline" id="d1e148"><mml:msub><mml:mrow><mml:mi mathvariant="normal">CO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> reduction on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si11.svg" display="inline" id="d1e158"><mml:msub><mml:mrow><mml:mtext>PdH</mml:mtext></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>: A combination study of cluster expansion and kinetics analysis Pd hydride has shown better electrochemical CO2 reduction reaction (CO2RR) performance compared to metal Pd implying that H in the PdHx surface plays a vital role in affecting the performance. Using density functional theory (DFT) calculations in combination with active learning cluster expansion and Monte Carlo simulated annealing we identify 12 stable PdHx(111) configurations on the DFT convex hull and investigate the binding energies of intermediates in the CO2RR and the competing hydrogen evolution reaction. Through analysis of intermediate binding energies and a microkinetic model, we identify the atomic structures of the PdHx phase most likely to produce syngas. The high activity of the PdH0.6 surface can be attributed to the fact that H segregation in the PdHx(111) surface breaks the linear relation between HOCO* and CO* adsorbates. Chemistry Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; CO2 Reduction Techniques and Catalysts
Authors: Hassan Gezzaz | Cristiana L. Ciobanu | Ashley D. Slattery | Nigel J. Cook | Kathy Ehrig
Source: Materials Characterization (article, 2023-07-31)
Field: Materials Science — Materials Chemistry

Cation inversion in slag magnetite: Energy loss measurements of Fe-L3 edge shift between atom columns Determination of cation disorder in inverse spinels like magnetite, Fe3O4, is of broad interest for applications in green technologies, storage devices, and nuclear waste management since cation distributions govern magnetic and electrical properties. Magnetite is a main component of slags produced by smelting of copper ores and contains potentially valuable trace elements. We address cation disorder as a factor controlling the behavior of these elements during atmospheric cooling from 1350 °C. To estimate cation disorder, we combine atomic-scale scanning transmission electron microscopy with electron energy loss spectroscopy. The inversion parameter (0.72) indicates minor partial ordering due to fast cooling from high temperature, resulting in skeletal textures. Trace element incorporation into magnetite, instead of exsolution of discrete nanoparticle phases is promoted. Our findings provide insights into the cooling behavior of spinels and facilitate robust thermodynamic modeling that addresses the stability of structures during cooling from melts. Findings carry implications for critical element recovery and prospects for transforming industrial waste into future resources. Magnetite ; Materials science ; Atom probe ; Smelting ; Metallurgy ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Chemical engineering ; Nanotechnology ; Chemistry Magnetic Properties and Synthesis of Ferrites ; Metallurgical Processes and Thermodynamics ; Iron oxide chemistry and applications
Authors: Omar Moreno-Flores | Manuel K. Rausch | Adrián Buganza Tepole
Source: Biomechanics and Modeling in Mechanobiology (article, 2023-12-21)
Field: Materials Science — Polymers and Plastics

The role of interface geometry and appendages on the mesoscale mechanics of the skin Epidermis (zoology) ; Materials science ; Dermis ; Shear stress ; Anatomy ; Stress (linguistics) ; Curvature ; Saddle ; Geometry ; Composite material ; Biology ; Structural engineering ; Mathematics Textile materials and evaluations ; Cellular Mechanics and Interactions ; Tree Root and Stability Studies
Authors: Kyle M. Paaren | Micah Gale | Pavel Medvedev | David Porter
Source: Frontiers in Energy Research (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

Evaluation of BISON metallic fuel performance modeling against experimental measurements within FIPD and IMIS databases Simulations were conducted using the BISON fuel performance code on an automated process to read initial and operating conditions from two databases—the Fuels Irradiation and Physics Database (FIPD) and Integral Fast Reactor Materials Information System (IMIS) database. These databases contain metallic fuel data from the Experimental Breeder Reactor-II (EBR-II) and the Fast Flux Test Facility (FFTF). The work demonstrates use of an integrated framework to access EBR-II fuel pin data for evaluating fuel performance models contained within BISON to predict fuel performance of next-generation metallic fuel systems. Between IMIS and FIPD, there is enough information to conduct 1,977 unique EBR-II metallic fuel pin histories from 29 different experiments, and 338 pins from FFTF MFF-3 and MFF-5 with varying levels of details between the two databases. Each of these fuel performance histories includes a high-resolution power history, flux history, coolant channel flow rates, and coolant channel temperatures, and new model developments in BISON since the initial demonstration of this integrated framework. Fission gas release (FGR), cumulative damage fraction, fuel axial swelling, FCCI wastage thickness, cladding profilometry, and burnup were all simulated in BISON and compared to post-irradiation examination (PIE) results to evaluate BISON fuel performance modeling. Implementation of new fuel performance models into a generic BISON input file coupled with IMIS and FIPD yielded results with a better representation of physics than the initial evaluation of the integrated framework. Cladding profilometry, FGR, and fuel axial swelling were found to be in good agreement with PIE measurements for most of the pins simulated. The chosen mechanical contact solver was found to significantly impact the axial fuel swelling and cladding strain predictions when used in conjunction with the U-Pu-Zr hot-pressing model since it bound the fuel to prevent further swelling and increased hydrostatic stresses. This work suggests that fuel performance modeling in BISON under steady-state conditions represents the PIE data well and should be reassessed when new PIE data become available in IMIS and FIPD databases and when improved physical models to better capture fuel performance are added to BISON. Cladding (metalworking) ; Nuclear engineering ; Coolant ; Burnup ; Environmental science ; Database ; Materials science ; Engineering ; Computer science ; Mechanical engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Qingyao Huang | Damian Szklarczyk | Mingcong Wang | Milan Simonovic | Christian von Mering
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-04-18)
Field: Chemistry — Spectroscopy

PaxDB 5.0: curated protein quantification data suggests adaptive proteome changes Abstract The “Protein Abundances Across Organisms” database (PaxDB) is an integrative meta-resource dedicated to protein abundance levels, in tissue-specific or whole-organism proteomes. PaxDB focuses on computing best-estimate abundances for proteins in normal/healthy contexts, and expresses abundance values for each protein in “parts per million” (ppm) in relation to all other protein molecules in the cell. The uniform data re-processing, quality scoring, and integrated orthology relations have made PaxDB one of the preferred tools for comparisons between individual datasets, tissues or organisms. In describing the latest version 5.0 of PaxDB, we particularly emphasise the data integration from various types of raw data, and how we expanded the number of organisms and tissue groups as well as the proteome coverage. The current collection of PaxDB includes 831 original datasets from 170 species, including 22 Archaea, 81 Bacteria and 67 Eukaryota. Apart from detailing the data update, we also show a comparative analysis of the human proteome subset of PaxDB against the two most widely-used human proteome data resources: Human Protein Atlas (HPA) and Genotype-Tissue Expression (GTEx). Lastly, we present a use case of PaxDB, showing how protein abundance data can be used to study the evolution of relative amino acid usage in Fungi. Proteome ; Biology ; Computational biology ; Protein expression ; Proteomics ; Organism ; Bioinformatics ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Genomics and Phylogenetic Studies ; Metabolomics and Mass Spectrometry Studies