jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xuelin Zhang | Yufan Zhou | Ying Chen | Ming Li | Haitao Yu | Xinxin Li
Source: Sensors (article, 2023-05-04)
Field: Materials Science — Materials Chemistry

Advanced In Situ TEM Microchip with Excellent Temperature Uniformity and High Spatial Resolution Transmission electron microscopy (TEM) is a highly effective method for scientific research, providing comprehensive analysis and characterization. However, traditional TEM is limited to observing static material structures at room temperature within a high-vacuum environment. To address this limitation, a microchip was developed for in situ TEM characterization, enabling the real-time study of material structure evolution and chemical process mechanisms. This microchip, based on microelectromechanical System (MEMS) technology, is capable of introducing multi-physics stimulation and can be used in conjunction with TEM to investigate the dynamic changes of matter in gas and high-temperature environments. The microchip design ensures a high-temperature uniformity in the sample observation area, and a system of tests was established to verify its performance. Results show that the temperature uniformity of 10 real-time observation windows with a total area of up to 1130 μm<sup>2</sup> exceeded 95%, and the spatial resolution reached the lattice level, even in a flowing atmosphere of 1 bar. Characterization (materials science) ; Materials science ; Microelectromechanical systems ; In situ ; Ultra-high vacuum ; Image resolution ; High resolution ; Bar (unit) ; Nanotechnology ; Optoelectronics ; Optics ; Remote sensing ; Chemistry ; Physics Anodic Oxide Films and Nanostructures ; Nanowire Synthesis and Applications ; Electrocatalysts for Energy Conversion
Authors: Hanfeng Zhou | Panlong Li | En Zhang | Jonas Kunigkeit | Xiongjun Zhou | Katherina Haase | Maria Rita Ortega-Vega | Shuwen Wang | Xiaosa Xu | Julia Grothe | Stefan C. B. Mannsfeld | Eike Brunner | Katsumi Kaneko | Stefan Kaskel
Source: Angewandte Chemie (article, 2023-07-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

General Design Concepts for CAPodes as Ionologic Devices Abstract Capacitive analogues of semiconductor diodes (CAPodes) present a new avenue for energy‐efficient and nature‐inspired next‐generation computing devices. Here, we disclose the generalized concept for bias‐direction‐adjustable n‐ and p‐CAPodes based on selective ion sieving. Controllable‐unidirectional ion flux is realized by blocking electrolyte ions from entering sub‐nanometer pores. The resulting CAPodes exhibit charge‐storage characteristics with a high rectification ratio (96.29 %). The enhancement of capacitance is attributed to the high surface area and porosity of an omnisorbing carbon as counter electrode. Furthermore, we demonstrate the use of an integrated device in a logic gate circuit architecture to implement logic operations (‘OR’, ‘AND’). This work demonstrates CAPodes as a generalized concept to achieve p‐n and n‐p analogue junctions based on selective ion electrosorption, provides a comprehensive understanding and highlights applications of ion‐based diodes in ionologic architectures. Rectification ; Diode ; Materials science ; Capacitance ; Ion ; Optoelectronics ; Logic gate ; Capacitive sensing ; Nanotechnology ; Semiconductor ; Electrolyte ; Electrode ; Voltage ; Electrical engineering ; Chemistry ; Engineering Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Membrane-based Ion Separation Techniques
Authors: José Luis Balán | J.A. Morato-Márquez | G. Torres | José Luis Cabellos | Filiberto Ortíz‐Chi
Source: Royal Society Open Science (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Structural and optical properties of the Ag <sub> <i>n</i> </sub> –tyrosine complexes ( <i>n</i> = 3−12): a density functional theory study We study the optical properties of Ag<sub><i>n</i></sub> (<i>n</i> = 3-12) neutral clusters and their coordination with a tyrosine (Tyr) molecule. A global search strategy coupled with density functional theory (DFT) computations explored the potential energy surface. Adsorption energy calculations predicted that Tyr coordination stabilizes the metal clusters, favouring the Ag<sub><i>n</i></sub>-Tyr complexes with an even number of silver atoms. For the Ag<sub><i>n</i></sub> low-lying isomers, the general shape and the major transitions of the calculated time dependent-DFT (TD-DFT) absorption spectra align with those of previous reports measured in an argon environment. We use the analysis of non-covalent interactions to identify the specific interactions between each silver cluster and functional groups of Tyr. The TD-DFT absorption spectra for the Ag<sub><i>n</i></sub>-Tyr complexes showed that Tyr significantly modifies the optical properties of the coordinated silver clusters and affects the smaller systems to a greater extent. The optical absorption results of the bare Ag<sub><i>n</i></sub> clusters and the Ag<sub><i>n</i></sub>-Tyr complexes are compared and discussed in detail. Density functional theory ; Cluster (spacecraft) ; Absorption spectroscopy ; Absorption (acoustics) ; Metal ; Spectral line ; Molecule ; Chemistry ; Crystallography ; Natural bond orbital ; Covalent bond ; Computational chemistry ; Chemical physics ; Materials science ; Physical chemistry ; Physics ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Chuanle Fan | Fang Zhou | Wei Huang | Yi Xue | Chao Xu | Rubing Zhang | Mo Xian | Xinjun Feng
Source: Biotechnology for Biofuels and Bioproducts (article, 2023-12-16)
Field: Chemistry — Inorganic Chemistry

Characterization of an efficient N-oxygenase from Saccharothrix sp. and its application in the synthesis of azomycin An efficient N-oxygenase that catalyzes 2-aminoimidazole to azomycin was screened form Saccharothrix sp., its phylogenetics and enzymatic properties were analyzed. Through site-directed mutation, enhancements in catalytic competence were achieved, and the molecular basis underlying the enhanced enzymatic activity of the mutants was revealed via molecular docking and dynamic simulation. Furthermore, the application potential of this enzyme was assessed through whole cell biocatalysis, demonstrating it as a promising alternative method for azomycin production. Chemistry ; Heme oxygenase ; Biocatalysis ; Enzyme ; Stereochemistry ; Oxygenase ; Moiety ; Active site ; Oxidoreductase ; Catalysis ; Heme ; Combinatorial chemistry ; Biochemistry ; Reaction mechanism Metal-Catalyzed Oxygenation Mechanisms ; Synthesis and Catalytic Reactions ; Enzyme Catalysis and Immobilization
Authors: Baki Aykut Bilginer | Sinan T. Erdoğan
Source: Materiales de Construcción (article, 2023-04-12)
Field: Materials Science — Materials Chemistry

Development of Magnesium/Calcium Oxalate Cements Magnesium oxalate cement, a novel alternative to portland cement, can be made at room temperature by reacting dead-burned magnesia and salts of oxalic acid. Since oxalic acid can be made using captured carbon dioxide, oxalate cements may even be carbon negative. However, emissions related with the decarbonation of magnesite at high temperatures make this hard to achieve. This study investigates the effect of replacing magnesia with granulated blast furnace slag on some physical and mechanical properties, as well as the mineralogy and microstructure of oxalate cements. Whewellite and Weddellite are identified when slag is used, in addition to Glushinskite which forms from magnesia. Slag-only mortars undergo faster but less complete reactions and show lower resistance to water than their magnesium oxalate counterparts. An equal-part combination of dead-burned magnesia and slag gives the highest 28-d strength (&gt; 35 MPa), pH~7, and high water resistance. Magnesite ; Oxalic acid ; Magnesium ; Oxalate ; Cement ; Ground granulated blast-furnace slag ; Metallurgy ; Materials science ; Carbon dioxide ; Slag (welding) ; Carbonation ; Chemistry ; Inorganic chemistry ; Composite material ; Organic chemistry Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Ching-Hwa Ho | Francesco Paesani
Source: ChemRxiv (preprint, 2023-07-24)
Field: Chemistry — Inorganic Chemistry

Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks In light of the pressing need for efficient carbon capture solutions, our study investigates the simultaneous adsorption of water (H2O) and carbon dioxide (CO2) as a function of relative humidity in CALF-20, a highly scalable and stable metal-organic framework (MOF). Advanced computer simulations reveal that, due to their similar interactions with the frame- work, H2O and CO2 molecules compete for the same binding sites, occupying similar void regions within the CALF-20 pores. This competition results in distinct thermodynamic and dynamical behavior of H2O and CO2 molecules, depending on whether one or both guest species are present. Notably, the presence of CO2 molecules forces the H2O molecules to form more connected hydrogen-bond networks within smaller regions, slowing water reorien- tation dynamics and decreasing water entropy. Conversely, the presence of water speeds up the reorientation of CO2 molecules, decreases CO2 entropy, and increases the propensity for CO2 to be adsorbed within the framework due to stronger water-mediated interactions. Due to the competition for the same void spaces, both H2O and CO2 molecules exhibit slower diffusion when molecules of the other guest species are present. These findings offer valuable strategies and insights to enhance the differential affinity of H2O and CO2 for MOFs specifically designed for carbon capture applications. Molecule ; Adsorption ; Chemical physics ; Metal-organic framework ; Hydrogen bond ; Chemistry ; Carbon dioxide ; Nanotechnology ; Chemical engineering ; Materials science ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Carbon Dioxide Capture Technologies
Authors: Rafat Mohammadi | Mohammad Reza Ghaderi | Ebrahim Hajian
Source: Materials (article, 2023-10-16)
Field: Materials Science — Materials Chemistry

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. This study employs non-equilibrium molecular dynamics to investigate the thermal conductivity of bilayer graphene (BLG) sheets, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m·K and 124 W/m·K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. BLG with zigzag edges consistently exhibits 30-40% higher thermal conductivity than BLG with armchair edges. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm × 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K. Thermal conductivity ; Zigzag ; Materials science ; Graphene ; Bilayer ; Condensed matter physics ; Anisotropy ; Composite material ; Nanotechnology ; Optics ; Chemistry ; Physics ; Membrane ; Geometry Graphene research and applications ; Thermal properties of materials ; Diamond and Carbon-based Materials Research
Authors: Zahra Gharibi | Behzad Shahbazi | Hamed Gouklani | Hoda Nassira | Zahra Rezaei | Khadijeh Ahmadi
Source: Scientific Reports (article, 2023-04-03)
Field: Chemistry — Organic Chemistry

Computational screening of FDA-approved drugs to identify potential TgDHFR, TgPRS, and TgCDPK1 proteins inhibitors against Toxoplasma gondii Toxoplasma gondii (T. gondii) is one of the most successful parasites in the world, because about a third of the world's population is seropositive for toxoplasmosis. Treatment regimens for toxoplasmosis have remained unchanged for the past 20 years, and no new drugs have been introduced to the market recently. This study, performed molecular docking to identify interactions of FDA-approved drugs with essential residues in the active site of proteins of T. gondii Dihydrofolate Reductase (TgDHFR), Prolyl-tRNA Synthetase (TgPRS), and Calcium-Dependent Protein Kinase 1 (TgCDPK1). Each protein was docked with 2100 FDA-approved drugs using AutoDock Vina. Also, the Pharmit software was used to generate pharmacophore models based on the TgDHFR complexed with TRC-2533, TgPRS in complex with halofuginone, and TgCDPK1 in complex with a bumped kinase inhibitor, RM-1-132. Molecular dynamics (MD) simulation was also performed for 100 ns to verify the stability of interaction in drug-protein complexes. Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) analysis evaluated the binding energy of selected complexes. Ezetimibe, Raloxifene, Sulfasalazine, Triamterene, and Zafirlukast drugs against the TgDHFR protein, Cromolyn, Cefexim, and Lactulose drugs against the TgPRS protein, and Pentaprazole, Betamethasone, and Bromocriptine drugs against TgCDPK1 protein showed the best results. These drugs had the lowest energy-based docking scores and also stable interactions based on MD analyses with TgDHFR, TgPRS, and TgCDPK1 drug targets that can be introduced as possible drugs for laboratory investigations to treat T. gondii parasite infection. Dihydrofolate reductase ; Drug repositioning ; Docking (animal) ; AutoDock ; Pharmacology ; Pharmacophore ; Virtual screening ; Toxoplasma gondii ; Drug ; In silico ; Biology ; Chemistry ; Medicine ; Biochemistry ; Enzyme ; Immunology ; Antibody Synthesis and Biological Evaluation ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Yanzheng Wu | Weiqiang Li | Yifan Zheng | Yiqin Xu | Dawei Wen | Мaxim S. Моlokeev | Zaifa Pan
Source: Journal of the American Ceramic Society (article, 2023-01-05)
Field: Materials Science — Materials Chemistry

Apatite oxynitride phosphor (Mg,Y)5Si3(O,N)13:Ce <sup>3+</sup> ,Mn <sup>2+</sup> : A single‐phased host with solar‐like and efficient emission Abstract During pursuing high color rendering index for full‐color‐emitting phosphor, low quantum efficiency (QE) is usually accompanying. We intend to elevate the luminescence efficiency when realizing a solar‐like spectra distribution, by constructing apatite structure oxynitride, inheriting high covalence and rigidity from oxynitride, and suitable multiple cation sites from oxyapatite compounds. Full‐color‐emitting apatite structure oxynitride phosphor (Mg,Y) 5 Si 3 (O,N) 13 :Ce 3+ ,Mn 2+ has been prepared, and the crystal sites’ occupancies of activators in this host were favorable for white emission. (Mg,Y) 5 Si 3 (O,N) 13 :Ce 3+ ,Mn 2+ phosphor shows whole visible light with emission wavelength ranging from 370 to 750 nm, matching the spectra of sunlight quite well. The fabricated white light‐emitting diode lamp demonstrated the distinctive overall performance of QE and chromaticity properties ( R a and R 9 ). Furthermore, correlated color temperature is tunable from cool nature to warm white. The obtained lamp possesses the feature of less blue light hazard and high saturation of red degree, compared with the commercial YAG‐based lamp. Phosphor ; Chromaticity ; Color temperature ; Materials science ; Quantum efficiency ; Luminescence ; Apatite ; Color rendering index ; Analytical Chemistry (journal) ; Mineralogy ; Optoelectronics ; Optics ; Chemistry ; Physics Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Inorganic Chemistry and Materials
Authors: Chi Ma
Source: Coatings (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Coating Technology Makes Comprehensive Surface Protection Possible The tribology and wear protection of coatings has been an active and rapidly developing area for research and industries in recent years, with innovative coating materials, structures, and fabrication technologies [...] Coating ; Tribology ; Fabrication ; Materials science ; Nanotechnology ; Forensic engineering ; Construction engineering ; Engineering ; Metallurgy Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Tribology and Wear Analysis
Authors: Imene Berkane | Ignacio Aracil | Andrés Fullana
Source: Resources Conservation and Recycling (article, 2023-12-15)
Field: Materials Science — Surfaces, Coatings and Films

Improvement of multilayer plastic delamination using surface modification Delamination (geology) ; Abrasion (mechanical) ; Materials science ; Context (archaeology) ; Composite material ; Sodium hydroxide ; Chemical engineering ; Engineering Surface Modification and Superhydrophobicity ; Additive Manufacturing and 3D Printing Technologies ; Nanomaterials and Printing Technologies
Authors: Amalia Mesaroş
Source: Applied Sciences (article, 2023-10-12)
Field: Materials Science — Materials Chemistry

Luminescent Materials: Synthesis, Characterization and Application Luminescent materials, or phosphors, are organic, inorganic, or hybrid organic/inorganic systems that convert certain types of energy into electromagnetic radiation over thermal radiation [...] Characterization (materials science) ; Materials science ; Nanotechnology Luminescence Properties of Advanced Materials ; Optical properties and cooling technologies in crystalline materials ; Radiation Detection and Scintillator Technologies
Authors: António Curado | Ricardo Figueiras | Hélder Gonçalves | Filipe Sambento | Leonel J. R. Nunes
Source: Sustainability (article, 2023-06-15)
Field: Chemistry — Inorganic Chemistry

Novel High-Performance ETICS Coatings with Cool Pigments Incorporation External Thermal Insulation Composite Systems (ETICS) enhance building aesthetics and optimize thermal performance while offering protection against weather, fire, and harmful agents. Key to these capabilities are properties of ETICS rendering. We have applied specialized organic renderings, including modified acrylic resins, additives, and reflective pigments, to mitigate color bleaching and stress cracking induced by high surface temperatures, resulting in improved color stability and water protection. In a practical application at a shopping center in Portugal, we observed reduced coating layer failures, better thermal resistance, and lower maintenance costs over one year. Subsequent research reveals the benefits of Near Infrared Reflective (NIR) pigments and nanocomposites such as titanium dioxide, which increase solar reflectance, enhance resistance to dirt, and promote self-cleaning. Synthetic colored inorganic pigments improve heat stability, thermal inertia, and mechanical resistance. The application of cool pigments also reduces surface temperature by up to 10 °C. These advancements in ETICS technology mark a significant step towards sustainable building practices. Coating ; Materials science ; Thermal stability ; Adhesive ; Thermal resistance ; Composite material ; Chemical engineering ; Thermal ; Layer (electronics) ; Engineering Pigment Synthesis and Properties ; Building materials and conservation ; Cultural Heritage Materials Analysis
Authors: Philip Marmet | Lorenz Holzer | Thomas Hocker | Gernot Kurt Boiger | Holger Bausinger | Andreas Mai | Mathias Fingerle | Sarah A. Reeb | Dominik Michel | J. M. Brader
Source: Energy Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Standardized microstructure characterization of SOC electrodes as a key element for Digital Materials Design A standardized microstructure characterization tool for solid oxide cell (SOC) electrodes is presented, allowing for the automatic determination of a large number of microstructure characteristics relevant for the cell performance. Microstructure ; Characterization (materials science) ; Materials science ; Electrode ; Key (lock) ; Composite material ; Nanotechnology ; Computer science ; Chemistry Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Khusnitdin Akramov | Shokhrukh Davlyatov | Ayubkhon Nazirov
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Analytical calculation of bending elements with basalt fiber and glass composite rod reinforcement under short-term dynamic loading During the construction and operation of buildings and structures, in addition to static loads, short-term dynamic impacts may occur on building structures and their elements caused by explosions, accidents, etc. As a result, damage or destruction of structures may occur, which leads to possible loss of life and significant material losses. Taking into account the influence of such impacts on the load-bearing capacity of building structures is relevant. A significant number of works by domestic and foreign authors are devoted to methods for calculating bending reinforced concrete elements under static and short-term dynamic loading. In the overwhelming majority, bendable concrete elements with steel rod and/or fiber reinforcement are considered as the object of research. The issues of predicting and assessing the stress-strain state of bending concrete elements reinforced with glass-composite reinforcement and/or basalt fiber under short-term dynamic loading have not been sufficiently studied. The current building codes consider calculations of such elements only under the action of static loads. Basalt fiber ; Reinforcement ; Structural engineering ; Bending ; Composite number ; Dynamic loading ; Term (time) ; Materials science ; Dynamic load testing ; Composite material ; Fiber ; Engineering Structural mechanics and materials ; Advanced Energy Technologies and Civil Engineering Innovations ; Construction Management and Sustainability