jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: E. A. Martínez | Andrea Marina Lucero | E. D. Cantero | N. Biškup | Ángel Orte | E. A. Sánchez | M. Romera | N. M. Nemes | J. L. Martı́nez | M. Varela | O. Grizzi | F. Y. Bruno
Source: arXiv (Cornell University) (preprint, 2024-09-18)
Field: Materials Science — Materials Chemistry

High stability 2D electron gases formed in Si3N4/Al//KTaO3 heterostructures: synthesis and in-depth interfacial characterization The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110) heterostructure. We demonstrate that the Al/KTO interface supports a conducting system, with the Si3N4 passivation layer acting as a barrier to oxygen diffusion, enabling ex-situ characterization. Our findings reveal that the mobility and carrier density of the system can be tuned by varying the Al layer thickness. Using scanning transmission electron microscopy, electron energy-loss spectroscopy, X-ray photoemission spectroscopy, and time-of-flight secondary ion mass spectrometry, we characterized the structural and chemical composition of the interface. We found that the Al layer fully oxidizes into AlOx, drawing oxygen from the KTaO3 substrate. The oxygen depletion zone extends 3-5 nm into the substrate and correlates to the Al thickness. Heterostructures with thicker Al layers exhibit higher carrier densities but lower mobilities, likely due to interactions with the oxygen vacancies that act as scattering centers. These findings highlight the importance of considering the effect and extent of the oxygen depletion zone when designing and modeling two-dimensional electron systems in complex oxides. Heterojunction ; Characterization (materials science) ; Materials science ; Electron ; Nanotechnology ; Chemical engineering ; Condensed matter physics ; Chemical physics ; Optoelectronics ; Chemistry ; Physics ; Engineering ; Quantum mechanics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Ga2O3 and related materials
Authors: Milivoj Lovrić | Valentin Mirčeski
Source: Macedonian Journal of Chemistry and Chemical Engineering (article, 2024-12-28)
Field: Chemistry — Electrochemistry

Anodic and cathodic components of currents of quasireversible electrode reactions on rotating disk electrodes under steady state conditions In a rotating disk electrode setup at constant potential, the current of a simple redox reaction becomes time-independent under steady-state conditions. This steady-state current can be expressed as a sum of two components, according to Butler-Volmer kinetics. While these components cannot be measured experimentally, they can be calculated using simple formulae based on the formal potential of the electrode reaction, which can be determined from the potential of zero current on the steady-state current-potential curve. The components can then be used to measure the transfer coefficients of quasireversible electrode reactions. Cathodic protection ; Electrode ; Anode ; Steady state (chemistry) ; Rotating disk electrode ; Materials science ; Analytical Chemistry (journal) ; Chemistry ; Mechanics ; Electrochemistry ; Physics ; Environmental chemistry ; Physical chemistry ; Cyclic voltammetry Electrochemical Analysis and Applications
Authors: Steve P. Meisburger | Nozomi Ando
Source: Acta Crystallographica Section D Structural Biology (article, 2024-04-12)
Field: Materials Science — Materials Chemistry

Scaling and merging macromolecular diffuse scattering with <i>mdx</i>2 Diffuse scattering is a promising method to gain additional insight into protein dynamics from macromolecular crystallography experiments. Bragg intensities yield the average electron density, while the diffuse scattering can be processed to obtain a three-dimensional reciprocal-space map that is further analyzed to determine correlated motion. To make diffuse scattering techniques more accessible, software for data processing called mdx2 has been created that is both convenient to use and simple to extend and modify. mdx2 is written in Python, and it interfaces with DIALS to implement self-contained data-reduction workflows. Data are stored in NeXus format for software interchange and convenient visualization. mdx2 can be run on the command line or imported as a package, for instance to encapsulate a complete workflow in a Jupyter notebook for reproducible computing and education. Here, mdx2 version 1.0 is described, a new release incorporating state-of-the-art techniques for data reduction. The implementation of a complete multi-crystal scaling and merging workflow is described, and the methods are tested using a high-redundancy data set from cubic insulin. It is shown that redundancy can be leveraged during scaling to correct systematic errors and obtain accurate and reproducible measurements of weak diffuse signals. Scaling ; Scaling law ; Scattering ; Physics ; Statistical physics ; Optics ; Mathematics ; Geometry Enzyme Structure and Function ; Electron and X-Ray Spectroscopy Techniques ; Ion-surface interactions and analysis
Authors: Sijun Cao | Y. J. Wang | Kang An | Xiao-sheng TANG | Jun’an Lai | Peng Feng | Peng He
Source: Chinese Journal of Luminescence (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Luminescent Properties and X-ray Imaging Research of Zero Dimensional Metal halide （C&lt;sub&gt;24&lt;/sub&gt;H&lt;sub&gt;20&lt;/sub&gt;P）CuI&lt;sub&gt;2&lt;/sub&gt; 2024å¹´2æ24æ¥éåºå¤§å­¦å çµææ¯åç³»ç»æè²é¨éç¹å®éªå®¤çæ¹æéªãèµä¿å®ãå¯é¹ãä½é¹å¢éå¨ãåå å­¦æ¥ãåæ, éªçä½åå ææå¹¿æ³å°åºç¨äºå»çè¯æ­ãå·¥ä¸å®å ¨åæ ææ£æµé¢åï¼éåºï¼éå±å¤åç©ä½ä¸ºæ°ä¸ä»£é«æ§è½éªçä½åå ææåå°äºç ç©¶è çå¹¿æ³å ³æ³¨ãè¿é¡¹å·¥ä½å¸æ¾äºæåéåºç¢åç©ä½ä¸ºéå¸¸çæ³çX å°çº¿éªçä½ï¼å ·ææ æ¯ãææ¬ä½ãå äº§çé«åç­ç¨³å®æ§è¯å¥½çå¤éä¼ç¹ï¼ä¸ºé«æ§è½X å°çº¿æåæä¾äºæ°çå¯è½ã Halide ; Luminescence ; Metal ; Chemistry ; X-ray ; Analytical Chemistry (journal) ; Materials science ; Physics ; Inorganic chemistry ; Optics ; Environmental chemistry ; Metallurgy Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Polyoxometalates: Synthesis and Applications
Authors: Gabriel Jasinski | M. Florencia Martini | Albertina G. Moglioni
Source: Journal of the Brazilian Chemical Society (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Thirty Years in the Design and Development of Cruzain Inhibitors Cruzipain is the principal protease of Trypanosoma cruzi, the etiological agent of Chagas disease. Since its discovery in the 1980s and the resolution of the crystal structure of cruzain (a truncated recombinant form of the enzyme) in 1995, this target has attracted the interest of many research groups for screening studies, structure-based and ligand-based drug design campaigns, which include peptide-like and non-peptide synthetic compounds. In this context, empirical and computational methods have proven to be valuable tools for the study of mechanisms of action, potential binding modes and structure-activity relationships for a diverse series of cruzain/cruzipain inhibitors. This paper, therefore, reviews some of the most relevant chemical groups reported as cruzain inhibitors over the last 30 years of research. Trypanosoma cruzi ; Context (archaeology) ; Chagas disease ; Peptide ; Chemistry ; Computational biology ; Biology ; Biochemistry ; Computer science ; Virology Synthesis and Biological Evaluation ; Trypanosoma species research and implications ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: <p>Yunleiyu Guo<sup>1,2</sup></p>
Source: Academic Journal of Materials & Chemistry (article, 2024-01-01)
Field: Chemistry — Electrochemistry

Degradation of Caffeine in Aqueous Solutions by Cobalt Activation of Peroxydisulfate under Ultrasound Irradiation Degradation of the Caffeine in aqueous solution using sulphate radicals under ultrasound irradiation was investigated. The experiments were conducted with only ultrasonication(US), cobalt activated peroxydisulfate(PS/Co<sup>2+</sup>), ultrasonication activated peroxydisulfate(US/PS) and cobalt activated peroxydisulfate under ultrasound irradiation(US/PS/Co<sup>2+</sup>). It was found that the optimal removal of Caffeine (CAF) in aqueous solution was US/PS/Co<sup>2+</sup>, which 57.4% of the CAF can be degradated at 8 h. The effect of CAF initial concentrations of the aqueous solution on the sonochemical degradation rate was also discussed. In our experiments, 100% CAF can be removal within 3 h at the condition of 10 mM PS, 0.5 mM Co<sup>2+</sup> under ultrasound irradiation at pH 2.2. Peroxydisulfate ; Cobalt ; Aqueous solution ; Degradation (telecommunications) ; Irradiation ; Chemistry ; Caffeine ; Cobalt-60 ; Nuclear chemistry ; Radiochemistry ; Inorganic chemistry ; Organic chemistry ; Medicine ; Internal medicine ; Computer science Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Dye analysis and toxicity
Authors: Richard Soref | Francesco De Leonardis | Martino De Carlo | Vittorio M. N. Passaro
Source: arXiv (Cornell University) (preprint, 2024-01-29)
Field: Materials Science — Materials Chemistry

Compact Non-Volatile Multilevel Sb$_2$Se$_3$ Electro-Optical Switching in the Mid-Infrared Group-IV-Photonics Platform This theoretical modeling and simulation paper presents designs and projected performances of two non-volatile, broadband, on-chip 2-by-2 electro-optical switches based upon the germanium-on-insulator (GeOI) photonic-electronic platform operating at the 2.5 $μ$m mid-infrared wavelength. These compact devices facilitate large-scale integration on a monolithic wafer where all components are made of group-IV semiconductors. The switches are the two-waveguide directional coupler (DC) and the Mach-Zehnder interferometer (MZI). A thin-film graphene Joule-effect micro-heater is assumed on the planarized GeOI device to change the phase (reversably) of DC-slot-embedded Sb$_2$Se$_3$ phase-change material (PCM) from crystalline to amorphous. The MZI has this PCM within its slotted-arm waveguides. Simulations show high-performance bistable or multi-stable cross-bar switching in both devices. The 2-by-2 DC has an active coupling length of 17 $μ$m, 130 nm gap, and a footprint of 5 $μ$m -by- 31 $μ$m. The device bandwidth is 30 nm over a wavelength range where cross and bar insertion losses IL are less than 0.3 dB, and where optical crosstalk is less than -15 dB. Results for the 2-by-2 MZI show crossbar switching attained with a 7.8 $μ$m-length Sb$_2$Se$_3$ slot and a 5 $μ$m -by- 51 $μ$m switch footprint. Stable, multi-level switching in both devices is attained via partial amorphization. Thermal modeling shows that careful control of the voltage-pulse amplitude V applied to graphene (rectangular pulse duration of 500 ns) can give 32 levels, for example, using V in the range from 6.18 to 7.75 Volts. Photonics ; Infrared ; Group (periodic table) ; Optoelectronics ; Optical switch ; Materials science ; Optics ; Physics Phase-change materials and chalcogenides ; Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films
Authors: Atef Chibani | Slimane Merouani | Chahrazed Boucetta | Ali Boukhari | Abdelhak Keddouda | Riad Badji | Samir Gouga | Leila Lamiri
Source: Research Square (preprint, 2024-10-30)
Field: Materials Science — Materials Chemistry

Impact of Reactor Architecture on Thermal Management and Hydrogen Discharge from LaNi 5 -H 2 Metal Hydride Beds Engineered with Phase Change Material Hydride ; Phase (matter) ; Hydrogen ; Architecture ; Thermal ; Materials science ; Metal ; Chemical engineering ; Nuclear engineering ; Metallurgy ; Chemistry ; Thermodynamics ; Engineering ; Organic chemistry ; Physics Hydrogen Storage and Materials ; Phase Change Materials Research ; Fuel Cells and Related Materials
Authors: D. Grachev | Tatyana Ishchenko | Tatyana Efimova
Source:  (article, 2024-10-24)
Field: Materials Science — Polymers and Plastics

THE INFLUENCE OF WOOD POROSITY ON ITS TECHNOLOGICAL PROPERTIES: FROM STRUCTURE TO ADHESION In this article, we will study the effect of wood porosity on adhesive absorbency and adhesive strength, as well as consider the most suitable adhesives for various applications and types of wood. Porosity ; Adhesion ; Materials science ; Composite material Textile materials and evaluations ; Material Properties and Processing ; Wood Treatment and Properties
Authors: Tisa Islam Erana | Mark A. Finlayson
Source: arXiv (Cornell University) (preprint, 2024-07-10)
Field: Materials Science — Materials Chemistry

Automated Neural Patent Landscaping in the Small Data Regime Patent landscaping is the process of identifying all patents related to a particular technological area, and is important for assessing various aspects of the intellectual property context. Traditionally, constructing patent landscapes is intensely laborious and expensive, and the rapid expansion of patenting activity in recent decades has driven an increasing need for efficient and effective automated patent landscaping approaches. In particular, it is critical that we be able to construct patent landscapes using a minimal number of labeled examples, as labeling patents for a narrow technology area requires highly specialized (and hence expensive) technical knowledge. We present an automated neural patent landscaping system that demonstrates significantly improved performance on difficult examples (0.69 $F_1$ on 'hard' examples, versus 0.6 for previously reported systems), and also significant improvements with much less training data (overall 0.75 $F_1$ on as few as 24 examples). Furthermore, in evaluating such automated landscaping systems, acquiring good data is challenge; we demonstrate a higher-quality training data generation procedure by merging Abood and Feltenberger's (2018) "seed/anti-seed" approach with active learning to collect difficult labeled examples near the decision boundary. Using this procedure we created a new dataset of labeled AI patents for training and testing. As in prior work we compare our approach with a number of baseline systems, and we release our code and data for others to build upon. Landscaping ; Business ; Computer science ; Artificial intelligence ; Biology ; Ecology Machine Learning in Materials Science ; Manufacturing Process and Optimization
Authors: Yao Zhang | Majid Jafari | Tuo Zhang | Dexin Sui | Luca Sagresti | Kenneth M. Merz | Jian Hu
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-09-19)
Field: Materials Science — Materials Chemistry

Molecular insights into substrate translocation in an elevator-type metal transporter The Zrt/Irt-like protein (ZIP) metal transporters are key players in maintaining the homeostasis of a panel of essential microelements. The prototypical ZIP from <i>Bordetella bronchiseptica</i> (BbZIP) is an elevator transporter, but how the metal substrate moves along the transport pathway and how the transporter changes conformation to allow alternating access remain to be elucidated. Here, we combined structural, biochemical, and computational approaches to investigate the process of metal substrate translocation along with the global structural rearrangement. Our study revealed an upward hinge motion of the transport domain in a high-resolution crystal structure of a cross-linked variant, elucidated the mechanisms of metal release from the transport site into the cytoplasm and activity regulation by a cytoplasmic metal-binding loop, and unraveled an unusual elevator mode in enhanced sampling simulations that distinguishes BbZIP from other elevator transporters. This work provides important insights into the metal transport mechanism of the ZIP family. Elevator ; Chromosomal translocation ; Substrate (aquarium) ; Transporter ; Chemistry ; Computer science ; Biology ; Materials science ; Gene ; Biochemistry ; Composite material Corrosion Behavior and Inhibition ; Trace Elements in Health ; Electrochemical Analysis and Applications
Authors: Amer Alsammarraie | Muraja Slman
Source:  (review, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Examining fatigue of fiber reinforced polymer: A comprehensive review Since their introduction in the 1950s, composite materials have been extensively studied for their fatigue performance across various engineering fields. Numerous publications have documented experimental investigations into how these materials perform under different loading and environmental conditions. Fiber-reinforced polymer (FRP) composites are increasingly replacing metals due to their high strength and stiffness. These composites face various static and fatigue loads in service, necessitating fatigue tests to assess cyclic behavior. Unlike metals, where a single crack propagates to failure, composites exhibit complex fatigue damage with multiple micro-cracks forming early in the process. FRP composites serve as pivotal structural materials across diverse industries. Yet, before their incorporation into structures, meticulous testing of both test coupons and structurally representative samples is essential to evaluate their physical attributes, particularly their fatigue properties. Regrettably, the considerable expense entailed in fabricating coupons for these evaluations poses a notable hindrance to the extensive integration of fibre-reinforced polymer(FRP) into end products. The objective of this study is to forecast and simulate the fatigue lifespan of FRP composites. Extensive research in this domain will be outlined within this paper, encompassing diverse prediction methodologies employed to ascertain the fatigue endurance of these materials. Materials science ; Polymer ; Fiber ; Computer science ; Composite material Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Tribology and Wear Analysis
Authors: Safira Hutama Putri | Fadil Abdullah | Nurmalinda Rahmawati | Camillana Calistafo Dayani | Afriani Kusumadewi
Source: Jurnal INTECH Teknik Industri Universitas Serang Raya (article, 2024-12-20)
Field: Materials Science — Polymers and Plastics

A Novel Mathematical Model for Quality Optimization of Textile Products During Shipment The process of shipping products in the textile industry is essential as it determines the effectiveness of the business. However, non-ideal shipping can result in damage to the shipped products. Therefore, this study aims to develop a mathematical model to optimize the shipping process by assessing the textile product damage rate against environmental parameters such as humidity and temperature and shipping parameters such as shipping duration. The model developed using the Response Surface Methodology (RSM) statistical approach is based on linear and nonlinear models. The results showed that the linear model had a better coefficient of determination as a model validation parameter, with a coefficient of determination of 0.83. This value shows the effectiveness of optimizing the shipping process as a monitoring effort to determine the damage to textile products against several parameters that affect it. The results of this study have implications for the field of textile science, especially regarding the dynamics of distribution or logistics, as well as the application of mathematical applications in the textile field. In addition, the practical implications of this research are expected to be used as a monitoring effort for the textile industry to determine the impact of environmental parameters and shipping duration on the products they ship. Textile ; Process (computing) ; Quality (philosophy) ; Textile industry ; Product (mathematics) ; Duration (music) ; Computer science ; Response surface methodology ; Environmental science ; Operations research ; Process engineering ; Biochemical engineering ; Engineering ; Mathematics Textile materials and evaluations
Authors: Ludia T. Khusainova | Konstantin S. Kolegov
Source: arXiv (Cornell University) (preprint, 2024-11-08)
Field: Materials Science — General Materials Science

Information system for analysis of nanostructure morphology: Education and research The work is devoted to the development of an information system ISANM that will be useful for teaching students and applicable in the work of engineers and researchers for automating the analysis of colloidal structure morphology. The ISANM system integrates various analysis methods and is designed prioritize usability, catering primarily to users rather than software developers. This paper outlines the scope of the subject area, reviews selected methods for morphology analysis, and presents the scripts developed for implementing these methods in Python. In the future, new methods and tools will be gradually added to the system for chemical engineers, physicists, and materials scientists. We hope that the system implementation methodology described here will be useful in the implementation of other projects related to training chemical engineers and beyond. The system core is implemented in C#, utilizing the .NET Framework and the MS SQL Server, and is developed within the Microsoft Visual Studio 2019 environment on Windows 10 using the client-server architecture. The system has been deployed on a VDS server using the Ubuntu 20.04 distribution. MS SQL Server is used as the database management system. The system can be accessed at https://isanm.space. Geometric analysis of colloidal structures is significant in applications such as photonic crystals for optoelectronics and microelectronics, functional coatings in materials science, and biosensors for medical and environmental applications. This demonstrates the importance of digitalization in this area to improve the quality of student education. Nanostructure ; Morphology (biology) ; Nanotechnology ; Computer science ; Materials science ; Geology ; Paleontology Material Properties and Applications ; Engineering Technology and Methodologies
Authors: Sandi Svetič | Laura Medved | Klemen Korasa | Franc Vrečer
Source: Pharmaceutics (article, 2024-12-01)
Field: Chemistry — Analytical Chemistry

Quantification of Amlodipine Maleate Content in Amorphous Solid Dispersions Produced by Fluidized Bed Granulation Using Process Analytical Technology Tools <b>Background:</b> Active pharmaceutical ingredient (API) content is a critical quality attribute (CQA) of amorphous solid dispersions (ASDs) prepared by spraying a solution of APIs and polymers onto the excipients in fluid bed granulator. This study presents four methods for quantifying API content during ASD preparation. <b>Methods:</b> Raman and three near-infrared (NIR) process analysers were utilized to develop methods for API quantification. Four partial least squares (PLS) models were developed using measurements from three granulation batches, with an additional batch used to evaluate model predictability. Models performance was assessed using metrics such as root mean square error of prediction (RMSEP), root mean square error of cross-validation (RMSECV), residual prediction deviation (RPD), and others. <b>Results:</b> Off-line and at-line NIR models were identified as suitable for process control applications. Additionally, at-line Raman measurements effectively predicted the endpoint of the spraying phase. <b>Conclusions:</b> To the best of authors' knowledge, this is the first study focused on monitoring API content during fluidized bed granulation (FBG) used for ASD preparation. The findings provide novel insights into the application of Raman and NIR process analysers with PLS modelling for monitoring and controlling ASD preparation processes. Granulation ; Fluidized bed ; Process analytical technology ; Materials science ; Partial least squares regression ; Near-infrared spectroscopy ; Excipient ; Quality by Design ; Chromatography ; Process engineering ; Computer science ; Particle size ; Chemistry ; Machine learning ; Chemical engineering ; Bioprocess ; Composite material Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Pesticide Residue Analysis and Safety