jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tim P. Schlachta | Greta G. Zámbó | Michael J. Sauer | Isabelle Rüter | Fritz E. Kühn
Source: ChemistryOpen (article, 2024-09-24)
Field: Chemistry — Organic Chemistry

Impact of Ligand Design on an Iron NHC Epoxidation Catalyst An open-chain iron pyridine-NHC framework is expanded utilizing a benzimidazole moiety to deepen the understanding of the impact of electronic variations on iron NHC epoxidation catalysts, especially regarding the stability. The thereby newly obtained iron(II) NHC complex is characterized and employed in olefin epoxidation. It is remarkably temperature tolerant and achieves a TOF of ca. 10 000 h<sup>-1</sup> and TON of ca. 700 at 60 °C in the presence of the Lewis acid Sc(OTf)<sub>3</sub>, displaying equal stability, but lower activity than the unmodified iron pyridine-NHC (pre-)catalyst. In addition, a synthetic approach towards another ligand containing 2-imidazoline units is described but formylation as well as hydrolysis hamper its successful synthesis. Chemistry ; Moiety ; Catalysis ; Ligand (biochemistry) ; Pyridine ; Benzimidazole ; Formylation ; Olefin fiber ; Hydrolysis ; Lewis acids and bases ; Combinatorial chemistry ; Ferrous ; Organic chemistry ; Polymer chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications
Authors: Navid Rabiee | Mohammad Rabiee
Source: Nanoscale (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

MXene-based aptasensors: a perspective on recent advances Recent advancements in science and technology have significantly enhanced public health by integrating novel materials and early diagnostic methods. A key focus is on MXenes, a class of materials known for their distinctive morphology and exceptional stability in diverse environments. MXenes possess notable structural engineering capabilities, enabling their design and synthesis into various forms tailored for specific applications. Their surface can be functionalized with different groups to enable chemical binding and physical attachment to various molecules, while variations in layer thickness and elemental composition influence their electrical conductivity and stability. This perspective article examines recent structural innovations in MXenes, particularly their application in biosensors. We highlight the role of aptamer surface decorations, which offer specific and selective binding for detecting a broad spectrum of analytes, thus underscoring MXenes' potential in advancing diagnostic technologies and improving public health. Perspective (graphical) ; Nanotechnology ; Engineering ethics ; Materials science ; Computer science ; Engineering ; Artificial intelligence MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; 2D Materials and Applications
Authors: Magda Blosi | Andrea Brigliadori | Simona Ortelli | Ilaria Zanoni | Davide Gardini | Claudia Vineis | Alessio Varesano | Barbara Ballarin | Massimo Perucca | Anna Luisa Costa
Source: Frontiers in Chemistry (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Re-designing nano-silver technology exploiting one-pot hydroxyethyl cellulose-driven green synthesis Re-designing existing nano-silver technologies to optimize efficacy and sustainability has a tangible impact on preventing infections and limiting the spread of pathogenic microorganisms. Advancements in manufacturing processes could lead to more cost-effective and scalable production methods, making nano-silver-based antimicrobial products more accessible in various applications, such as medical devices, textiles, and water purification systems. In this paper, we present a new, versatile, and eco-friendly one-pot process for preparing silver nanoparticles (AgNPs) at room temperature by using a quaternary ammonium salt of hydroxyethyl cellulose (HEC), a green ingredient, acting as a capping and reducing agent. The resulting nano-hybrid phase, AgHEC, consists of AgNPs embedded into a hydrogel matrix with a tunable viscosity depending on the conversion grade, from ions to nanoparticles, and on the pH. To investigate the synthesis kinetics, we monitored the reaction progress within the first 24 h by analyzing the obtained NPs in terms of particle size (dynamic light scattering (DLS), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM)), Z-potential (ELS), surface plasmon resonance (UV-VIS), crystallographic phase (XRD), viscosity, and reaction yield (inductively coupled plasma-optical emission spectrometry (ICP-OES)). To explore the design space associated with AgHEC synthesis, we prepared a set of sample variants by changing two independent key parameters that affect nucleation and growth steps, thereby impacting the physicochemical properties and the investigated antimicrobial activity. One of the identified design alternatives pointed out an improved antimicrobial activity in the suspension, which was confirmed after application as a coating on nonwoven cellulose fabrics. This enhancement was attributed to a lower particle size distribution and a positive synergistic effect with the HEC matrix. Silver nanoparticle ; Dynamic light scattering ; Materials science ; Hydroxyethyl cellulose ; Chemical engineering ; Nanotechnology ; Nanoparticle ; Coating ; Cellulose Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions
Authors: Rajendran Venkatraman | Jaganathan Divya | Pannerselvam Gayathri | Ganesamoorthy Thirunarayanan | I. Muthuvel
Source: Analele Universităţii "Ovidius" Constanţa. Seria Chimie/"Ovidius" University Annals of Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, spectral study and evaluation of antibacterial activity of some novel 4-(6-methoxynaphthalen-2-yl)-6-(substituted aryl)pyrimidine-2(1 <i>H</i> )-thiones Abstract The objective of this study was to synthesize some novel substituted 4-(2-methoxynaphthalen-6-yl) pyrimidine- 2(1 H )-thione compounds using sodium hydroxide catalyzed three component condensation and cyclization reaction of substituted 6-methoxy-2-acetonapthone, various substituted benzaldehydes and thiourea. These thione derivatives were characterized by their analytical, physical, and spectroscopic data. In addition, the in vitro antibacterial activities of these pyrimidine derivatives were evaluated using Bauer-Kirby disc diffusion method. Pyrimidine ; Aryl ; Combinatorial chemistry ; Antibacterial activity ; Chemistry ; Stereochemistry ; Organic chemistry ; Bacteria ; Biology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Issan Zhang | Dušica Maysinger | Maja Beus | Antonija Mravak | Ziqi Yu | Martina Perić Bakulić | Patrick A. Dion | Guy A. Rouleau | Vlasta Bonačić‐Koutecký | Rodolphe Antoine | Željka Sanader Maršić
Source: Nanoscale (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

Gold nanoclusters Au <sub>25</sub> AcCys <sub>18</sub> normalize intracellular ROS without increasing cytoplasmic alarmin acHMGB1 abundance in human microglia and neurons This study focuses on the modulatory effects of gold nanoclusters with 25 gold atoms and 18 acetyl cysteines (Au<sub>25</sub>AcCys<sub>18</sub>) in human microglia, human iPSC-derived neurons and SH-SY5Y differentiated human neuronal cells. The combination of chemical, biological, and computational methods shows the well-retained viability of these human cells treated with Au<sub>25</sub>AcCys<sub>18</sub>, interactions between Au<sub>25</sub>AcCys<sub>18</sub> and transcription factor TFEB (computational approach), interactions between TFEB and HMGB1 (proximity ligation assay and molecular modeling using AlphaFold), modulation of the abundance and location of acHMGB1 by Au<sub>25</sub>AcCys<sub>18</sub> (immunocytochemistry), and the reduction of ROS in cells treated with Au<sub>25</sub>AcCys<sub>18</sub> (CellROX live imaging). These novel findings in human neural cells, particularly neurons, encourage further studies in experimental animal models of neurological disorders and/or human organoids to exploit the unique structural and photophysical properties of gold nanoclusters and to better understand their ability to modulate molecular mechanisms in human cells. Microglia ; Nanoclusters ; Intracellular ; Oxidative stress ; Cell biology ; Cytoplasm ; HMGB1 ; Chemistry ; Biophysics ; Nanotechnology ; Inflammation ; Materials science ; Biology ; Biochemistry ; Receptor ; Immunology Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Alzheimer's disease research and treatments
Authors: Mingrui Zhou | Wei Zhang | Jinyi Sun | Fuqiang Chu | Guocai Dong | Meng Nie | Tao Xu | Litao Sun
Source: Nanomaterials (review, 2024-10-28)
Field: Materials Science — Materials Chemistry

Atomic Fabrication of 2D Materials Using Electron Beams Inside an Electron Microscope Two-dimensional (2D) materials have garnered increasing attention due to their unusual properties and significant potential applications in electronic devices. However, the performance of these devices is closely related to the atomic structure of the material, which can be influenced through manipulation and fabrication at the atomic scale. Transmission electron microscopes (TEMs) and scanning TEMs (STEMs) provide an attractive platform for investigating atomic fabrication due to their ability to trigger and monitor structural evolution at the atomic scale using electron beams. Furthermore, the accuracy and consistency of atomic fabrication can be enhanced with an automated approach. In this paper, we briefly introduce the effect of electron beam irradiation and then discuss the atomic structure evolution that it can induced. Subsequently, the use of electron beams for achieving desired structures and patterns in a controllable manner is reviewed. Finally, the challenges and opportunities of atomic fabrication on 2D materials inside an electron microscope are discussed. Fabrication ; Atomic units ; Cathode ray ; Electron ; Materials science ; Scanning transmission electron microscopy ; Nanotechnology ; Scanning electron microscope ; Transmission electron microscopy ; Electron beam processing ; Optoelectronics ; Physics ; Composite material Electronic and Structural Properties of Oxides ; Electron and X-Ray Spectroscopy Techniques ; Copper-based nanomaterials and applications
Authors: Lorenzo Mosesso | Salvatore Macis | Annalisa D’Arco | A. Marcelli | A. Notargiacomo | Marialilia Pea | B. Spataro | Vincenzo Stagno | S. Lupi
Source: Materials (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Characterization of CuAg Alloys with Low Ag Concentrations Copper-based alloys designed to combine high electronic and thermal conductivities with high mechanical strength find a wide range of applications in different fields. Among the principal representatives, strongly diluted CuAg alloys are of particular interest as innovative materials for the realization of accelerating structures when the use of high-gradient fields requires increasingly high mechanical and thermal performances to overcome the limitations induced by breakdown phenomena. This work reports the production and optical characterization of CuAg crystals at low Ag concentrations, from 0.028% wt to 0.1% wt, which guarantee solid solution hardening while preserving the exceptional conductivity of Cu. By means of Fourier Transform Infrared (FTIR) micro-spectroscopy experiments, the low-energy electrodynamics of the alloys are compared with that of pure Cu, highlighting the complete indistinguishability in terms of electronic transport for such low concentrations. The optical data are further supported by Raman micro-spectroscopy and SEM microscopy analyses, allowing the demonstration of the full homogeneity and complete solubility of solid Ag in copper at those concentrations. Together with the solid solution hardening deriving from the alloying process, these results support the advantage of strongly diluted CuAg alloys over conventional materials for their application in particle accelerators. Raman spectroscopy ; Fourier transform infrared spectroscopy ; Materials science ; Homogeneity (statistics) ; Copper ; Solubility ; Solid solution ; Spectroscopy ; Hardening (computing) ; Characterization (materials science) ; Analytical Chemistry (journal) ; Chemical engineering ; Metallurgy ; Composite material ; Chemistry ; Nanotechnology ; Physical chemistry ; Optics ; Physics ; Computer science Copper-based nanomaterials and applications ; ZnO doping and properties ; Semiconductor materials and devices
Authors: Simon Daubner | Britta Nestler
Source: Journal of The Electrochemical Society (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

Microstructure Characterization of Battery Materials Based on Voxelated Image Data: Computation of Active Surface Area and Tortuosity The reliable computation of microstructure metrics such as specific surface area and tortuosity factors is key to bridge the gap between the battery microscale and fast, homogenized cell models. In this work, we present an approach to compute the surface area of phases based on pixelated image data which is both easy-to-implement and computationally efficient. The concept is inspired from the diffuse surface representation in phase-field methods. Subsequently, the approach is validated and compared with common python libraries on two benchmark cases and actual battery microstructure data. The results underline the reliability and fast computational performance of the approach. Furthermore, the concept of through-feature connectivity in pixelated image data is introduced and explored to quantify the reliability of tortuosity factor computations. Overall, this work enhances the computational tools to bridge the scale from battery microstructures to cell models and gives an overview of state-of-the-art methodology. The developed code is published to further accelerate the scientific progress in this field. Tortuosity ; Microstructure ; Characterization (materials science) ; Materials science ; Computation ; Battery (electricity) ; Surface (topology) ; Composite material ; Mineralogy ; Computer science ; Nanotechnology ; Geology ; Geometry ; Algorithm ; Physics ; Thermodynamics ; Porosity ; Mathematics ; Power (physics) X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques
Authors: Hamdi Chaouk | Emil Obeid | Jalal Halwani | Wiem Abdelbaki | Hanna Dib | Omar Mouhtady | Eddie Gazo Hanna | Célio Fernandes | Khaled Younes
Source: Processes (article, 2024-06-01)
Field: Chemistry — Inorganic Chemistry

Investigating the Physical and Operational Characteristics of Manufacturing Processes for MFI-Type Zeolite Membranes for Ethanol/Water Separation via Principal Component Analysis In this study, Principal Component Analysis (PCA) was applied to discern the underlying trends for 31 distinct MFI (Mobil No. 5)-zeolite membranes of 11 textural, chemical, and operational factors related to manufacturing processes. Initially, a comprehensive PCA approach was employed for the entire dataset, revealing a moderate influence of the first two principal components (PCs), which collectively accounted for around 38% of the variance. Membrane samples exhibited close proximity, which prevented the formation of any clusters. To address this limitation, a subset acquisition strategy was followed, based on the findings of the PCA for the entire dataset. This resulted in an enhanced overall contribution and the revelation of diverse patterns among the membranes and the considered manufacturing factors (total variance between 55% and 77%). The segmentation of the data unveiled a robust correlation between silica (SiO2) concentration and pervaporation conditions. Additionally, a notable clustering of the chemical compositions of the preparation solutions underscored their significant influence on the operational efficacy of MFI zeolite membranes. On the other hand, an exclusive chemical composition of the preparation solution was noticed. This highlighted the high influence of the chemical composition on the operational efficiency of MFI zeolite membranes. The coupling of PCA with experimental results can provide a data-driven enhancement strategy for the manufacturing of MFI-type zeolite membranes used for ethanol/water separation. Zeolite ; Membrane ; Component (thermodynamics) ; Chemical engineering ; Principal component analysis ; Materials science ; Process engineering ; Chemistry ; Catalysis ; Engineering ; Computer science ; Organic chemistry ; Thermodynamics ; Physics Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Catalysis for Biomass Conversion
Authors: Jinghu Ji | Zhenbo Bai | Jinfeng Wang | Huiyun Yang | Hailin Lu | Jing Fang
Source: Frontiers in Bioengineering and Biotechnology (article, 2024-05-01)
Field: Materials Science — Biomaterials

Tribological properties of MAO ceramic coatings with annulus array texture on disposable surgical gloves <b>Introduction:</b> In recent research, the expansion in the use of Mg alloys for biomedical applications has been approached by modifying their surfaces in conjunction with micro-arc oxidation (MAO) techniques which enhance their abrasion and corrosion resistance. <b>Methods:</b> In this study, combining laser texturing and MAO techniques to produce the dense ceramic coatings with microstructures. On the surface of the AZ31 Mg alloy, a micro-raised annulus array texture has been designed in order to increase the surface friction under liquid lubrication and to improve the operator's grip when holding the tool. For this work, the micro-morphology of the coatings was characterised, and the friction properties of the commonly used scalpel shank material 316 L, the untextured surface and the textured surface were comparatively analysed against disposable surgical gloves. <b>Results and discussion:</b> The results show that the Laser-MAO ceramic coating grows homogenous, the porosity decreases from 14.3% to 7.8%, and the morphology after friction indicates that the coating has good wear resistance. More specifically, the average coefficient of friction (COF) of the three types of gloves coated with Laser-MAO ceramic was higher than that of the 316 L and MAO ceramic coatings under the action of the annulus-integrated texture under the lubrication conditions of physiological saline and defatted sheep blood, which achieved the goal of increasing friction for the purpose of helping to prevent the problem of tool slippage from the hand. Tribology ; Materials science ; Ceramic ; Lubrication ; Coating ; Abrasion (mechanical) ; Texture (cosmology) ; Porosity ; Surface finish ; Composite material ; Corrosion ; Alloy ; Metallurgy ; Computer science Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; Tribology and Lubrication Engineering
Authors: Shouhei Ajioka | Yuto Hagiyama | Yuki Uehashi | Tomohiro Agou | Yasuhiro Kubota | Toshiyasu Inuzuka | Kazumasa Funabiki
Source: Materials Advances (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

A ring-fluorinated heptamethine cyanine dye: synthesis, photophysical properties, and vapochromic properties in response to ammonia A ring-fluorinated heptamethine cyanine dye was synthesised. The fluorine atoms on the aromatic ring of the dye not only improved the photostability but also showed vapochromism to low nucleophilic ammonia. Cyanine ; Photochemistry ; Ammonia ; Chemistry ; Ring (chemistry) ; Organic chemistry ; Fluorescence ; Optics ; Physics Photochemistry and Electron Transfer Studies ; Catalysis and Oxidation Reactions ; Luminescence Properties of Advanced Materials
Authors: Muhammad Yousuf | Muhammad Fahad Arshad | Zhen‐Yu Tian
Source: International Journal of Chemical Kinetics (article, 2024-01-25)
Field: Materials Science — Materials Chemistry

Thermodynamic properties calculations of Cu‐based species Abstract This work focuses on the thermodynamic property calculations of seven copper‐based species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper hydroxide nitrate. The structures of these species were optimized to achieve stable geometries. The density functional theory (DFT) calculations were employed to obtain various thermodynamic properties such as entropy, enthalpy, Gibbs free energy, and heat capacity at constant pressure. A comparative investigation was performed on the temperature‐dependent behavior of key thermodynamic parameters. Species characterized by a higher quantity of atoms tend to demonstrate elevated thermodynamic properties. Copper and copper hydroxide nitrate had higher thermodynamic values than their oxides and other counterparts. It should be noted that the thermodynamic properties of copper hydroxide nitrate were newly computed, and the results showed that the thermodynamic values of the compound structure were higher than their crystalline counterparts. Moreover, due to the large structure size and solid phase, these thermodynamic values exhibited discrepancies with previously calculated computational and experimental values. The thermodynamic property values that depended on temperature were transformed into NASA 7‐Coefficient polynomials parameterization. The newly determined thermodynamic data and polynomials provide valuable insights into the thermodynamic behavior of copper‐based species. It will help better understand their surface sites and different crystalline structures. Such data can be used to better understand a variety of industrial processes, including combustion, gasification, chemical synthesis, and further to enhance efficiency, reduce costs, and minimize hazardous environmental emissions. Chemistry ; Thermodynamics Thermal and Kinetic Analysis ; Energetic Materials and Combustion ; Chemical Thermodynamics and Molecular Structure
Authors: Martin A. Karlsen | Jonas Billet | Songsheng Tao | Isabel Van Driessche | Simon J. L. Billinge | Dorthe Bomholdt Ravnsbæk
Source: Journal of Applied Crystallography (article, 2024-07-11)
Field: Materials Science — Materials Chemistry

<i>Operando</i> pair distribution function analysis of nanocrystalline functional materials: the case of TiO <sub>2</sub> -bronze nanocrystals in Li-ion battery electrodes Structural modelling of <i>operando</i> pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex <i>operando</i> PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the <i>structureMining</i>, <i>similarityMapping</i> and <i>nmfMapping</i> apps available through the online service 'PDF in the cloud' (<i>PDFitc</i>, https://pdfitc.org/). The toolbox is used for both <i>ex situ</i> and <i>operando</i> PDF data for 3 nm TiO<sub>2</sub>-bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the <i>ex situ</i> and <i>operando</i> PDF data, revealing two pristine TiO<sub>2</sub> phases (bronze and anatase) and two lithiated Li <sub><i>x</i></sub> TiO<sub>2</sub> phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized. Nanocrystalline material ; Nanocrystal ; Materials science ; Bronze ; Electrode ; Battery (electricity) ; Ion ; Pair distribution function ; Nanotechnology ; Chemical engineering ; Metallurgy ; Chemistry ; Physical chemistry ; Thermodynamics ; Physics X-ray Diffraction in Crystallography ; Extraction and Separation Processes ; Advancements in Battery Materials