jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hao Wang | Li Zhang | Youliang Sun | Liang Zou
Source: Processes (article, 2023-06-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Vibration Scale Model of a Converter Transformer Based on the Finite Element and Similarity Principle and Its Preparation A similarity criterion suitable for studying the vibration characteristics of converter transformers is proposed based on comprehensive consideration of geometric dimensions, electric field, magnetic field, force field, sound field, and coupling field interface interactions. By comparing the magnetic field, stress, displacement, sound field distribution, and vibration characteristics of the scale model of the converter transformer with the initial model, the reliability of the similarity criterion was determined. Based on the vibration similarity criterion of the converter transformer, a prototype of the proportional model was designed and manufactured, and vibration signals under no-load and load conditions were tested. These signals correspond to the vibration signals of the iron core and winding in the finite element model, respectively. Through comparative analysis, the reliability of the prototype and the vibration similarity model of the converter transformer has been proven, which can provide an accurate and effective laboratory research platform for in-depth research on the vibration and noise of the converter transformer and equipment protection. Transformer ; Vibration ; Finite element method ; Engineering ; Rotary variable differential transformer ; Acoustics ; Electronic engineering ; Similarity (geometry) ; Structural engineering ; Distribution transformer ; Voltage ; Computer science ; Electrical engineering ; Physics Magnetic Properties and Applications ; Vibration and Dynamic Analysis ; Power Transformer Diagnostics and Insulation
Authors: Long Wu | Ayman Hoque | Henry Lam
Source: Nature Communications (article, 2023-10-07)
Field: Chemistry — Spectroscopy

Spectroscape enables real-time query and visualization of a spectral archive in proteomics In proteomics, spectral archives organize the enormous amounts of publicly available peptide tandem mass spectra by similarity, offering opportunities for error correction and novel discoveries. Here we adapt an indexing algorithm developed by Facebook for organizing online multimedia resources to tandem mass spectra and achieve practically instantaneous retrieval and clustering of approximate nearest neighbors in a large spectral archive. An interactive web-based graphical user interface enables the user to view a query spectrum in its clustered neighborhood, which facilitates contextual validation of peptide identifications and exploration of the dark proteome. Computer science ; Proteome ; Search engine indexing ; Cluster analysis ; Similarity (geometry) ; Visualization ; Spectral clustering ; Graphical user interface ; Information retrieval ; Interface (matter) ; Data mining ; Bioinformatics ; Artificial intelligence ; Image (mathematics) Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Timothy C. Wong | Igor V. Timoshkin | S.J. MacGregor | Mark P. Wilson | M.J. Given
Source: IEEE Access (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The Design of a Python Library for the Automatic Definition and Simulation of Transient Ionization Fronts In recent years, the interest in nonthermal plasma dynamics has grown significantly, within both industry and research. This has been driven by the development of several novel cold plasma technologies across a wide range of different fields, for example, for plasma medicine, chemical processing, pollution control, and surface treatment. The optimization of these technologies relies heavily upon the understanding of gas discharge plasmas: their generation, electrical characteristics, and interaction with their surroundings. Moreover, the manifestation of nonthermal plasmas in the form of streamers is of high relevance and critical importance to high voltage insulation technology, and has further significance to geophysical research concerning atmospheric discharges. The present work describes the development of the StrAFE (Streamers on Adaptive Finite Elements) package, a dedicated Python library built atop the popular open-source FEniCS finite element software, designed with the objective to simplify and to automate the solution of ionization front models. The library features support for mesh adaptivity, distributed memory parallelism, and an intuitive programming interface, while providing an exceptionally high level of user configurability. This article presents the software implementation, describes its features, and presents several code verification studies performed within simple and complex domains. It is concluded that the numerical results gained from this open-source framework are comparable to other well-established software in terms of accuracy. Therefore, it further demonstrates the great potential for open-source software to make significant contributions to technologies involving nonthermal plasmas, ionization fronts, and gas discharges. Python (programming language) ; Computer science ; Software ; Plasma ; Ionization ; Computational science ; Graphical user interface ; Open source ; Programming language ; Physics High voltage insulation and dielectric phenomena ; Plasma Diagnostics and Applications ; Plasma Applications and Diagnostics
Authors: Giovanni Pastore | Nick Militello | Sophie Blondel | Brian D. Wirth
Source: Journal of Nuclear Materials (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Single-size and cluster dynamics modeling of intra-granular fission gas bubbles in UO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si35.svg"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math> Fission ; Burnup ; Bubble ; Nuclear fission product ; Cluster (spacecraft) ; Statistical physics ; Diffusion ; Physics ; Materials science ; Fission products ; Computer science ; Nuclear physics ; Thermodynamics ; Mechanics ; Neutron Nuclear Materials and Properties ; Nuclear materials and radiation effects ; Radioactive element chemistry and processing
Authors: Yuyang Wang | Ahmed A. Elhag | Navdeep Jaitly | Joshua M. Susskind | Miguel Ángel Bautista
Source: arXiv (Cornell University) (preprint, 2023-11-27)
Field: Materials Science — Materials Chemistry

Swallowing the Bitter Pill: Simplified Scalable Conformer Generation We present a novel way to predict molecular conformers through a simple formulation that sidesteps many of the heuristics of prior works and achieves state of the art results by using the advantages of scale. By training a diffusion generative model directly on 3D atomic positions without making assumptions about the explicit structure of molecules (e.g. modeling torsional angles) we are able to radically simplify structure learning, and make it trivial to scale up the model sizes. This model, called Molecular Conformer Fields (MCF), works by parameterizing conformer structures as functions that map elements from a molecular graph directly to their 3D location in space. This formulation allows us to boil down the essence of structure prediction to learning a distribution over functions. Experimental results show that scaling up the model capacity leads to large gains in generalization performance without enforcing inductive biases like rotational equivariance. MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner. Conformational isomerism ; Scalability ; Molecular graph ; Computer science ; Graph ; Simple (philosophy) ; Molecule ; Statistical physics ; Theoretical computer science ; Computational chemistry ; Chemistry ; Physics ; Quantum mechanics ; Philosophy ; Epistemology Machine Learning in Materials Science ; Topic Modeling ; Protein Structure and Dynamics
Authors: Daniel Pickard | Christopher Quinn | Raùl Radovitzky
Source: AIAA SCITECH 2023 Forum (article, 2023-01-19)
Field: Materials Science — Ceramics and Composites

Hybrid Discontinuous Galerkin Process Zone Models for Thermal Induced Fractures and Fracture Reduced Heat Transfer View Video Presentation: https://doi.org/10.2514/6.2023-0196.vid We propose a coupled thermo-chemo-mechanics numerical framework suitable for the description of material response to extreme aerospace environments. The approach is based on a unified discontinuous Galerkin formulation of the equations describing the solid mechanics, the heat transfer, and the chemical reaction problem. The method effectively extends the well-established discontinuous Galerkin/cohesive zone model (DG/CZM) formulation for describing fracture in brittle solids to the coupled multiphysics problem. In addition, we advance post-failure models for fracture surface thermal response that complement the Dugdale-Barenblatt cohesive zone model for crack propagation. The resulting computational framework naturally describes crack-path dependent resistance to heat transfer as is required to model the failure of brittle structures under combined thermo-mechanical loading. For definiteness, a thermally-activated oxygen diffusion model is used to describe chemical oxidation in the material bulk, which is of interest in ceramic thermal protection systems. The chemistry model is tightly coupled with the heat transfer problem, which also naturally results in oxygen diffusion resistance across crack surfaces. We demonstrate the framework with parallel simulations of the growth of the oxidation layer and thermal stresses leading to fracture of a ceramic thermal protection system subject to high temperatures. Multiphysics ; Materials science ; Heat transfer ; Fracture mechanics ; Brittleness ; Galerkin method ; Mechanics ; Ceramic ; Fracture (geology) ; Cohesive zone model ; Discontinuous Galerkin method ; Composite material ; Thermodynamics ; Finite element method ; Physics Advanced ceramic materials synthesis ; Numerical methods in engineering ; Nuclear Materials and Properties
Authors: Çiğdem Öter | Abdulqader Tawfeeq
Source: Journal of Polymer Science (article, 2023-05-28)
Field: Chemistry — Analytical Chemistry

Molecularly imprinted polymer preparations for selective detection of C‐reactive protein: Thermodynamic and kinetic studies Abstract C‐reactive protein (CRP) is a member of the pentraxin protein group. CRP is considered an acute‐phase protein produced by the liver during inflammation in various diseases limited to pathogenic infections. It is very important that serum CRP concentration can be measured quickly, reliably and easily. Therefore, a three‐dimensional crosslinked molecularly imprinted polymer (MIP) with selective recognition sites for CRP was synthesized (CRP‐MIP) and characterization analyzes (scanning electron microscopy, Fourier transform infrared, and thermogravimetric analysis) were performed. The binding abilities of the synthesized polymers by adsorption of CRP in aqueous solution were evaluated in detail and compared with the abilities of an unprinted polymer (CRP‐NIP) used as a reference. It was found that the MIP prepared by the printing effect selectively adsorbed the template molecule CRP. For this effect, the selectivity of MIP toward CRP and various positive acute‐phase reactants such as α1‐antitrypsin and α1‐acid glycoprotein was evaluated and high selectivity toward CRP was obtained. CRP‐MIP was used to remove CRP from crude human serum, and the recovery was up to 91%. Adsorption process of CRP from aqueous solutions on polymeric adsorbents; equilibrium was evaluated in terms of kinetic and thermodynamic conditions and the necessary parameters to describe the process were calculated under these conditions. Adsorption data: the pseudo‐first order kinetic model, the pseudo‐second order kinetic model, the Elovich kinetic model and the intraparticle diffusion model were studied and the thermodynamic parameters Δ G °, Δ H °, and Δ S ° were calculated. Adsorption ; Chemistry ; Thermogravimetric analysis ; Molecularly imprinted polymer ; Selectivity ; Polymer ; C-reactive protein ; Aqueous solution ; Kinetic energy ; Physical chemistry ; Organic chemistry ; Inflammation ; Catalysis ; Medicine ; Immunology Analytical chemistry methods development ; Forensic Toxicology and Drug Analysis ; Biosensors and Analytical Detection
Authors: Hongru Yang | Jindong Zhang | Dong-ting Gao | Gang Liu | Chunhai Chen | Jianan Yao
Source: Chinese Journal of Polymer Science (article, 2023-09-19)
Field: Materials Science — Polymers and Plastics

Investigating the Absorption and Desorption Behavior of Methylene Chloride in the Poly(aryl ether ketone) Film with Different Crystallinities Materials science ; Crystallinity ; Differential scanning calorimetry ; Crystallization ; Polymer chemistry ; Fourier transform infrared spectroscopy ; Solvent ; Methylene ; Composite material ; Analytical Chemistry (journal) ; Chemical engineering ; Organic chemistry ; Chemistry ; Thermodynamics Synthesis and properties of polymers ; Polymer crystallization and properties ; Polymer Nanocomposites and Properties
Authors: Małgorzata Zienkiewicz-Strzałka | Magdalena Błachnio
Source: Applied Sciences (article, 2023-03-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nitrogenous Bases in Relation to the Colloidal Silver Phase: Adsorption Kinetic, and Morphology Investigation The interaction between inorganic nanoparticles and biological molecules is of great importance in the field of biosystems and nanomaterials. Here, we report the adsorption process of a heterocyclic organic compound (nitrogenous base) on a microporous carbon (C) in the presence of a colloidal silver solution (AgNP solution) as an accompanying substance. Analysis of the potential colloid–biomolecule interaction as well as the subsequent phenomenon of changes in the morphology of the colloidal system in the presence of selected nucleotides was investigated. Adenosine nitrogenous base (Anb) was selected as a model molecule of the building block of DNA and RNA. The adsorption process of nucleotides from one- and two-component systems was monitored by cyclic UV-VIS measurements for obtaining time-dependent profiles and estimating the kinetic characteristics of uptake. We demonstrate the temperature-dependent course of the adsorption process with visible nucleotide-AgNP morphology determinants. The experimental adsorption kinetics were analyzed using selected theoretical models (intraparticle diffusion model, multiexponential equation, and many others). On the other hand, obtained Anb/C and Anb/AgNP/C composites were characterized by various techniques suitable for material surface and morphology characterization: high-resolution transmission electron microscopy (HR-TEM and TEM/EDX), N2 physisorption measurements, and thermal analysis (thermogravimetric analysis (TGA)/differential scanning calorimetry (DSC) experiments). Adsorption ; Chemical engineering ; Thermogravimetric analysis ; Colloid ; Microporous material ; Biomolecule ; Differential scanning calorimetry ; Chemistry ; Physisorption ; Materials science ; Thermal analysis ; Nanotechnology ; Organic chemistry ; Thermodynamics ; Thermal Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Dendrimers and Hyperbranched Polymers
Authors: Yalin Li | Lei Liu | Wenbao Huang | Junpu Xie | Zhaoxia Song | Shuna Guo | Enci Wang
Source: JOURNAL OF RENEWABLE MATERIALS (article, 2023-01-01)
Field: Materials Science — Biomaterials

Preparation of Peanut Shell Cellulose Double-Network Hydrogel and Its Adsorption Capacity for Methylene Blue To achieve optimal recovery and value-added utilisation of cellulose in peanut shells, the cellulose in peanut shells was first extracted using the sodium hydroxide-sodium chlorite method. Then, cellulose hydrogel was prepare... | Find, read and cite all the research you need on Tech Science Press Monomer ; Methylene blue ; Cellulose ; Adsorption ; Self-healing hydrogels ; Swelling ; Polymer chemistry ; Materials science ; Chemical engineering ; Sodium hydroxide ; Kinetics ; Chemistry ; Nuclear chemistry ; Polymer ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Hydrogels: synthesis, properties, applications ; Polysaccharides Composition and Applications
Authors: Jialu Xu | Shengtai Hou | Qiang Niu | Pengfei Zhang | Zheng‐Hong Luo
Source: AIChE Journal (article, 2023-02-16)
Field: Chemistry — Organic Chemistry

Cyclic extrusion synthesis of mesoporous carbon‐supported metal catalysts for selective hydrogenation Abstract The mesoporous carbon‐supported metal catalysts are important materials in heterogeneous catalysis. From the standpoint of process intensification, the current synthesis methods still suffer from several issues, such as the excessive use of toxic solvents, the time‐consuming self‐assembly process, and the difficulty of continuous production. Herein, we report a solvent‐free and continuous route to synthesize mesoporous carbon‐supported metal catalysts. Interestingly, the use of cyclic extrusion could promote mixing, coordination, and assembly of catalyst precursors (tannin‐metal salts‐additives) by shearing and squeeze force. The as‐made mesoporous carbon‐supported nickel materials showed high surface areas (up to 512 m 2 g −1 ), narrow pore size distribution (~10 nm), and good performance in the selective hydrogenation of nitrobenzene to aniline (Conv. &gt;99%; Sel. &gt;99%). In addition, the fluid property of catalyst precursors and the geometry of the twin‐screw extrusion channel were studied, and the essence of this cyclic extrusion process is also discussed. Catalysis ; Mesoporous material ; Nitrobenzene ; Extrusion ; Materials science ; Aniline ; Chemical engineering ; Metal ; Carbon fibers ; Chemistry ; Organic chemistry ; Composite material ; Metallurgy ; Composite number Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Mihir Kulkarni | Deepanjali Roy | Nhan H. Khuu | Oishi Sanyal | Madelyn R. Ball
Source: AIChE Journal (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

Expanding the toolbox for development of metal‐based dual‐functional catalytic membranes Abstract Catalytic membranes offer opportunities to develop modular, process‐intensified units. Dual‐functional materials, which integrate reactive and separation components in a single material, could play an important role in enabling them. Adapting the various characterization tools that are used to analyze the structures of metal‐based catalysts to these integrated structures could provide vital information for their design and implementation. In this perspective, we highlight the ways in which these tools can be used to analyze nonreactive membranes and non‐integrated systems where the catalyst and the membrane operate as two separate units. A methodology developed to analyze these comparatively simpler systems could be subsequently extended to integrated dual‐functional catalytic membranes. Thus, researchers from the catalysis and membranes communities can work together in a way that will not only lead to fundamental advancements in our understanding of catalytic membranes but also enable their transformation into real, scalable process‐intensified units. Membrane ; Modular design ; Dual (grammatical number) ; Scalability ; Biochemical engineering ; Process (computing) ; Catalysis ; Toolbox ; Nanotechnology ; Computer science ; Process engineering ; Work (physics) ; Characterization (materials science) ; Materials science ; Engineering ; Systems engineering ; Chemistry ; Mechanical engineering ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Source: Makara Journal of Science (article, 2023-06-25)
Field: Materials Science — Surfaces, Coatings and Films

Equilibrium and Kinetic Studies of Crude Oil Sorption on Unmodified and Modified Napier Grass Nowadays, natural organic adsorbents are widely used to clean up oil from spills owing to their effectiveness, affordability, and biodegradability. In this study, Napier grass, a widely available agricultural material, was used to remove crude oil from aqueous media. The Napier grass was modified via a mild acetylation process to improve its hydrophobicity. The modification increased the Brunauer–Emmett–Teller surface area of the grass from 180.07 to 271.13 m2/g. Fourier-transform infrared analysis revealed that the modification endowed the originally hydrophilic Napier grass with hydrophobicity. The oil sorption processes were based on monolayer physisorption and controlled by film diffusion. The oil sorption capacities of the unmodified and modified Napier grass under various adsorption conditions (adsorbent dose, initial crude oil concentration, and contact time) were significantly different. The equilibrium oil sorption capacities of the unmodified and modified grass were 7070 and 9057 mg/g, respectively, reflecting the improvement of oil sorption capacity by the modification process. These results indicate that the modification process significantly improved the crude oil adsorption ability of Napier grass. Thus, acetylated Napier grass is an effective, readily available oil sorbent with application potential for the cleanup of crude oil spills. Sorption ; Adsorption ; Sorbent ; Chemistry ; Biodegradation ; Aqueous solution ; Chemical engineering ; Physisorption ; Fourier transform infrared spectroscopy ; Pulp and paper industry ; Organic chemistry Surface Modification and Superhydrophobicity ; Pickering emulsions and particle stabilization
Authors: Haoran Ding | Marat Orazov
Source: ChemElectroChem (article, 2023-03-22)
Field: Chemistry — Organic Chemistry

Anodically‐Generated Alkyl Radicals Derived from Carboxylic Acids as Reactive Intermediates for Addition to Alkenes Abstract Electrochemically driven C−C coupling has the potential to reduce the cost and environmental impact of some organic syntheses currently accomplished through thermochemical methods. Here, we use electrochemical oxidation of carboxylic acids as a source of reactive carbon‐centered radicals that enable radical addition to alkenes in the anode boundary layer. We demonstrate an optimization of reaction conditions to suppress the thermodynamically favored, but synthetically undesirable radical self‐coupling in favor of radical addition to styrene. In methanol solvent, 88 % selectivity and 72 % Faradaic efficiency for targeted functionalized benzenes are achieved. For low current densities, iridium anodes outperform platinum, gold, palladium, and glassy carbon anodes. With constant potential or constant current electrolyses, the deposition of organic by‐products on the catalyst surface leads to anode passivation. We show that periodic cathodic current pulses effectively regenerate the catalyst. Lastly, we confirm the role of free radicals in the reaction mechanism with a radical trap. Radical ; Chemistry ; Catalysis ; Passivation ; Electrochemistry ; Anode ; Photochemistry ; Styrene ; Carboxylic acid ; Palladium ; Inorganic chemistry ; Organic chemistry ; Polymer ; Electrode ; Physical chemistry ; Layer (electronics) Radical Photochemical Reactions ; CO2 Reduction Techniques and Catalysts ; Electrochemical Analysis and Applications