jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Le Wang | Guozhen Ding | Shuxing Li | Shiro Funahashi | Takashi Takeda | Lu Yin | Pei Liang | Naoto Hirosaki | Rong‐Jun Xie
Source: Journal of Advanced Ceramics (article, 2023-02-15)
Field: Materials Science — Materials Chemistry

Broadband orange-emitting Sr <sub>3</sub>Si <sub>8</sub>O <sub>4</sub>N <sub>10</sub>:Eu <sup>2+</sup> phosphor discovered by a modified single-particle-diagnosis approach Discovery of new phosphors with desired properties is of great significance for developing high optical quality solid-state lighting. The single-particle-diagnosis approach is an effective way to search novel phosphors by analyzing tiny single crystals screened from the fired powder mixtures. In this work, a broadband orange-emitting phosphor of Sr<sub>3</sub>Si<sub>8</sub>O<sub>4</sub>N<sub>10</sub>:Eu<sup>2+</sup> for solid state lighting was discovered by this method. The new oxonitridosilicate crystallizes in the monoclinic space group of <i>P</i>2<sub>1</sub>/<i>n</i> (No. 14) with cell parameters of <i>a</i> = 4.8185 Å, <i>b</i> = 24.2303 Å, <i>c</i> = 10.5611 Å, <i>β</i> = 90.616°, and <i>Z</i> = 4. The crystal structure of Sr<sub>3</sub>Si<sub>8</sub>O<sub>4</sub>N<sub>10</sub> was determined from the single-crystal X-ray diffraction (XRD) data of a single crystal, which is made up of a three-dimensional framework consisting of vertex-sharing SiN<sub>4</sub> and SiN<sub>3</sub>O tetrahedra. Sr<sup>2+</sup> ions occupy five crystallographic sites and have coordination numbers between 6 and 8 with one ordered Sr and other four disordered Sr atoms. The multiple Sr sites lead to a broadband emission centered at 565–600 nm and a bandwidth of 128–138 nm. The internal and external quantum efficiencies (IQE/EQE) of the title phosphor are 48.6% and 29.1% under 450 nm excitation, respectively. To improve the accuracy and speed of distinguishing phosphor particles in fired powder mixtures, a microscopic imaging spectroscopy is developed and demonstrated to modify the single-particle-diagnosis method. Phosphor ; Monoclinic crystal system ; Crystallography ; Crystal structure ; X-ray crystallography ; Materials science ; Space group ; Single crystal ; Luminescence ; Analytical Chemistry (journal) ; Physics ; Chemistry ; Diffraction ; Optoelectronics ; Optics Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography ; Radiation Detection and Scintillator Technologies
Authors: Agata Sumara | Anna Stachniuk | Marta Olech | Renata Nowak | Magdalena Montowska | Emilia Fornal
Source: PLoS ONE (article, 2023-04-20)
Field: Chemistry — Organic Chemistry

Identification of sunflower, rapeseed, flaxseed and sesame seed oil metabolomic markers as a potential tool for oil authentication and detecting adulterations Testing the composition, quality and authenticity of edible oils is crucial to safeguard the consumers' rights and health. The aim of our study was to identify oil-specific markers to enable the differentiation and authentication of sunflower, sesame, flaxseed and rapeseed oils, and to evaluate their antioxidant activity, total phenolic and carotenoid content. A metabolomic approach based on liquid chromatography coupled to quadrupole-time-of-flight mass spectrometry was employed for marker discovery. Spectrophotometric method was used for determination of antioxidant activity, total phenolic and carotenoid content. 76 oil samples from the four different manufacturers were examined. We identified 13 oil-specific markers for sunflower seed oil, 8 for rapeseed oil, 5 for sesame seed oil and 3 for flaxseed oil, their retention times, accurate masses, and characteristic fragment ions are reported. The abundances of the markers for each plant species were found to vary depending on the oil producer and the product batch. Significant differences in antioxidant activity, total phenolic and carotenoid content were also observed both between oils and within oil type. The highest total phenolic content (84.03 ± 4.19 to 103.79 ± 3.67 mg of gallic acid/kg) and antioxidant activity (245.67 ± 7.59 to 297.22 ± 2.32 mg Trolox/kg) were found in sesame seed and flaxseed oils, respectively. Identified metabolic markers can be used as qualitative markers to confirm the authenticity or to detect adulterations of oils. Composition, properties and authenticity testing should be more rigorous for food products marketed as health-promoting. Rapeseed ; Sesamum ; Metabolomics ; Identification (biology) ; Sunflower oil ; Food science ; Sunflower ; Biology ; Sesame oil ; Biotechnology ; Botany ; Agronomy ; Bioinformatics Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Zainab Rehman | W. Trent Franks | Bao N. Nguyen | Heather Frericks Schmidt | Garry Scrivens | Steven P. Brown
Source: Journal of Pharmaceutical Sciences (article, 2023-03-01)
Field: Chemistry — Spectroscopy

Discovering the Solid-State Secrets of Lorlatinib by NMR Crystallography: To Hydrogen Bond or not to Hydrogen Bond Lorlatinib is an active pharmaceutical ingredient (API) used in the treatment of lung cancer. Here, an NMR crystallography analysis is presented whereby the single-crystal X-ray diffraction structure (CSD: 2205098) determination is complemented by multinuclear (<sup>1</sup>H, <sup>13</sup>C, <sup>14</sup>/<sup>15</sup>N, <sup>19</sup>F) magic-angle spinning (MAS) solid-state NMR and gauge-including projector augmented wave (GIPAW) calculation of NMR chemical shifts. Lorlatinib crystallises in the P2<sub>1</sub> space group, with two distinct molecules in the asymmetric unit cell, Z' = 2. Three of the four NH<sub>2</sub> hydrogen atoms form intermolecular hydrogen bonds, N30-H…N15 between the two distinct molecules and N30-H…O2 between two equivalent molecules. This is reflected in one of the NH<sub>2</sub><sup>1</sup>H chemical shifts being significantly lower, 4.0 ppm compared to 7.0 ppm. Two-dimensional <sup>1</sup>H-<sup>13</sup>C, <sup>14</sup>N-<sup>1</sup>H and <sup>1</sup>H (double-quantum, DQ)-<sup>1</sup>H (single-quantum, SQ) MAS NMR spectra are presented. The <sup>1</sup>H resonances are assigned and specific HH proximities corresponding to the observed DQ peaks are identified. The resolution enhancement at a <sup>1</sup>H Larmor frequency of 1 GHz as compared to 500 or 600 MHz is demonstrated. Crystallography ; Chemistry ; Hydrogen bond ; Molecule ; Chemical shift ; Magic angle spinning ; Intermolecular force ; Solid-state nuclear magnetic resonance ; NMR spectra database ; Proton NMR ; Single crystal ; Crystal structure ; Nuclear magnetic resonance spectroscopy ; Spectral line ; Nuclear magnetic resonance ; Stereochemistry ; Physical chemistry ; Organic chemistry ; Physics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Muon and positron interactions and applications
Authors: Chen Chen | You Wu | Shih‐Ting Wang | Naxhije Berisha | Mandana T. Manzari | Kristen Vogt | Oleg Gang | Daniel A. Heller
Source: Nature Communications (article, 2023-12-14)
Field: Materials Science — Biomaterials

Fragment-based drug nanoaggregation reveals drivers of self-assembly Drug nanoaggregates are particles that can deleteriously cause false positive results during drug screening efforts, but alternatively, they may be used to improve pharmacokinetics when developed for drug delivery purposes. The structural features of molecules that drive nanoaggregate formation remain elusive, however, and the prediction of intracellular aggregation and rational design of nanoaggregate-based carriers are still challenging. We investigate nanoaggregate self-assembly mechanisms using small molecule fragments to identify the critical molecular forces that contribute to self-assembly. We find that aromatic groups and hydrogen bond acceptors/donors are essential for nanoaggregate formation, suggesting that both π-π stacking and hydrogen bonding are drivers of nanoaggregation. We apply structure-assembly-relationship analysis to the drug sorafenib and discover that nanoaggregate formation can be predicted entirely using drug fragment substructures. We also find that drug nanoaggregates are stabilized in an amorphous core-shell structure. These findings demonstrate that rational design can address intracellular aggregation and pharmacologic/delivery challenges in conventional and fragment-based drug development processes. Stacking ; Drug ; Drug design ; Small molecule ; Hydrogen bond ; Molecule ; Drug delivery ; Rational design ; Intracellular ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Biophysics ; Materials science ; Pharmacology ; Computational chemistry ; Biochemistry ; Medicine ; Organic chemistry ; Biology Nanoparticle-Based Drug Delivery ; Innovative Microfluidic and Catalytic Techniques Innovation ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Fatemeh Bargozini | Mehdi Mohammadimehr
Source: Polymer Composites (article, 2023-12-11)
Field: Materials Science — Materials Chemistry

The theoretical and experimental buckling analysis of a nanocomposite beams reinforced by nanorods made of recycled materials Abstract In this article, the numerical and experimental results for buckling analysis of a nanocomposite beams reinforced by nanorods are studied and compared. The Chebyshev–Ritz method is used to calculate the buckling numerically and compare it with the buckling test. Epoxy resin, glass's fiber, and nanorods are used to make composites. These nanorods are made using recycled materials. Also, bending and tensile tests are used to obtain the properties of these composites. In addition, the effect of various parameters such as Young's modulus, temperature change, Poisson's ratio, and boundary conditions, the strain gradient parameter, and different shape function is investigated. The addition of nanorods increases the strength and stiffness of composites and increases the critical buckling load. Actually, the made nanorods are used as a reinforcement in matrix, thus in the made nanocomposites, fracture and buckling tests are done and the results indicate that the inclusion of nanorods (0.32%) increases the critical buckling load by 16.4%. A facile hydrothermal method to synthesis the nano rodes has a less cost with the other methods, thus by adding a small percentage of it to the composite, the stiffness of the structure increases. According to the results and the significant increase in Young's modulus and critical buckling load and the cost‐effectiveness of carbon nanorods (CNRs) made from recycled materials, these environmentally friendly reinforcements can be used in various industries such as machine body construction, automobile manufacturing, shipbuilding and construction of type's turbines. Highlights Using potato peels and hydrothermal methods, CNRs produced. These CNRs are useful, and production is cheap and no harm environmental. Buckling sample include of glass fiber, without and with CNRs and epoxy resin. Third order shear deformation beam theory and Chebyshev–Ritz are used Theoretical and experimental buckling critical load are compared. Materials science ; Nanorod ; Composite material ; Buckling ; Stiffness ; Nanocomposite ; Bending ; Epoxy ; Specific modulus ; Ultimate tensile strength ; Bending stiffness ; Elastic modulus ; Nanotechnology Carbon Nanotubes in Composites ; Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization
Authors: Cristina M. Muntean | Denisa Cuibus | Sanda Boca | Alexandra Fălămaș | Nicoleta Toşa | Ioana Brezeştean | Attila Bende | Lucian Barbu–Tudoran | Rebeca Moldovan | Ede Bodoki | Cosmin Farcǎu
Source: Biosensors (article, 2023-05-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gold vs. Silver Colloidal Nanoparticle Films for Optimized SERS Detection of Propranolol and Electrochemical-SERS Analyses The increasing pollution of surface and groundwater bodies by pharmaceuticals is a general environmental problem requiring routine monitoring. Conventional analytical techniques used to quantify traces of pharmaceuticals are relatively expensive and generally demand long analysis times, associated with difficulties in performing field analyses. Propranolol, a widely used β-blocker, is representative of an emerging class of pharmaceutical pollutants with a noticeable presence in the aquatic environment. In this context, we focused on developing an innovative, highly accessible analytical platform based on self-assembled metal colloidal nanoparticle films for the fast and sensitive detection of propranolol based on Surface Enhanced Raman Spectroscopy (SERS). The ideal nature of the metal used as the active SERS substrate was investigated by comparing silver and gold self-assembled colloidal nanoparticle films, and the improved enhancement observed on the gold substrate was discussed and supported by Density Functional Theory calculations, optical spectra analyses, and Finite-Difference Time-Domain simulations. Next, direct detection of propranolol at low concentrations was demonstrated, reaching the ppb regime. Finally, we showed that the self-assembled gold nanoparticle films could be successfully used as working electrodes in electrochemical-SERS analyses, opening the possibility of implementing them in a wide array of analytical applications and fundamental studies. This study reports for the first time a direct comparison between gold and silver nanoparticle films and, thus, contributes to a more rational design of nanoparticle-based SERS substrates for sensing applications. Nanotechnology ; Nanoparticle ; Silver nanoparticle ; Surface-enhanced Raman spectroscopy ; Colloidal gold ; Materials science ; Substrate (aquarium) ; Context (archaeology) ; Raman spectroscopy ; Raman scattering ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Electrochemical Analysis and Applications ; Biosensors and Analytical Detection
Authors: Shubham Kumar Pandey | Arkaprava Banerjee | Kunal Roy
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Machine learning-based q-RASPR predictions of detonation heat for nitrogen-containing compounds The study aims to predict the detonation heat of different classes of nitrogen-containing compounds by utilizing various in silico approaches such as QSPR, Read-across, q-RASPR, and ML. Detonation ; In silico ; Nitrogen ; Quantitative structure–activity relationship ; Chemistry ; Thermodynamics ; Computer science ; Machine learning ; Organic chemistry ; Biochemistry ; Physics ; Explosive material Thermal and Kinetic Analysis ; Computational Drug Discovery Methods ; Machine Learning in Materials Science
Authors: Ondrej Dyck | Jawaher Almutlaq | David B. Lingerfelt | Jacob L. Swett | Mark P. Oxley | Bevin Huang | Andrew R. Lupini | Dirk Englund | Stephen Jesse
Source: Nature Communications (article, 2023-11-20)
Field: Materials Science — Surfaces, Coatings and Films

Direct imaging of electron density with a scanning transmission electron microscope Recent studies of secondary electron (SE) emission in scanning transmission electron microscopes suggest that material's properties such as electrical conductivity, connectivity, and work function can be probed with atomic scale resolution using a technique known as secondary electron e-beam-induced current (SEEBIC). Here, we apply the SEEBIC imaging technique to a stacked 2D heterostructure device to reveal the spatially resolved electron density of an encapsulated WSe<sub>2</sub> layer. We find that the double Se lattice site shows higher emission than the W site, which is at odds with first-principles modelling of valence ionization of an isolated WSe<sub>2</sub> cluster. These results illustrate that atomic level SEEBIC contrast within a single material is possible and that an enhanced understanding of atomic scale SE emission is required to account for the observed contrast. In turn, this suggests that, in the future, subtle information about interlayer bonding and the effect on electron orbitals could be directly revealed with this technique. Scanning transmission electron microscopy ; Atomic units ; Electron ; Materials science ; Electron tomography ; Ionization ; Work function ; Valence electron ; Atomic orbital ; Transmission electron microscopy ; High-resolution transmission electron microscopy ; Secondary electrons ; Atomic physics ; Electron beam-induced deposition ; Molecular physics ; Chemistry ; Nanotechnology ; Physics ; Ion ; Layer (electronics) Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Advanced Chemical Physics Studies
Authors: Elyor Berdimurodov | Omar Dagdag | Khasan Berdimuradov | W.B. Wan Nik | Ilyos Eliboev | Mansur Ashirov | Sherzod Niyozkulov | Muslum Demi̇r | Chinmurot Yodgorov | Nizomiddin Aliev
Source: Technologies (article, 2023-10-23)
Field: Materials Science — Biomaterials

Green Electrospun Nanofibers for Biomedicine and Biotechnology Green electrospinning harnesses the potential of renewable biomaterials to craft biodegradable nanofiber structures, expanding their utility across a spectrum of applications. In this comprehensive review, we summarize the production, characterization and application of electrospun cellulose, collagen, gelatin and other biopolymer nanofibers in tissue engineering, drug delivery, biosensing, environmental remediation, agriculture and synthetic biology. These applications span diverse fields, including tissue engineering, drug delivery, biosensing, environmental remediation, agriculture, and synthetic biology. In the realm of tissue engineering, nanofibers emerge as key players, adept at mimicking the intricacies of the extracellular matrix. These fibers serve as scaffolds and vascular grafts, showcasing their potential to regenerate and repair tissues. Moreover, they facilitate controlled drug and gene delivery, ensuring sustained therapeutic levels essential for optimized wound healing and cancer treatment. Biosensing platforms, another prominent arena, leverage nanofibers by immobilizing enzymes and antibodies onto their surfaces. This enables precise glucose monitoring, pathogen detection, and immunodiagnostics. In the environmental sector, these fibers prove invaluable, purifying water through efficient adsorption and filtration, while also serving as potent air filtration agents against pollutants and pathogens. Agricultural applications see the deployment of nanofibers in controlled release fertilizers and pesticides, enhancing crop management, and extending antimicrobial food packaging coatings to prolong shelf life. In the realm of synthetic biology, these fibers play a pivotal role by encapsulating cells and facilitating bacteria-mediated prodrug activation strategies. Across this multifaceted landscape, nanofibers offer tunable topographies and surface functionalities that tightly regulate cellular behavior and molecular interactions. Importantly, their biodegradable nature aligns with sustainability goals, positioning them as promising alternatives to synthetic polymer-based technologies. As research and development continue to refine and expand the capabilities of green electrospun nanofibers, their versatility promises to advance numerous applications in the realms of biomedicine and biotechnology, contributing to a more sustainable and environmentally conscious future. Nanofiber ; Nanotechnology ; Drug delivery ; Tissue engineering ; Electrospinning ; Biotechnology ; Materials science ; Biology ; Biomedical engineering ; Medicine ; Polymer Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Advanced Sensor and Energy Harvesting Materials
Authors: Sajjad Shumaly | Fahimeh Darvish | Xiaomei Li | Alexander Saal | Chirag Hinduja | W. Steffen | Oleksandra Kukharenko | Hans‐Jürgen Butt | Rüdiger Berger
Source: Langmuir (article, 2023-01-12)
Field: Materials Science — Surfaces, Coatings and Films

Deep Learning to Analyze Sliding Drops State-of-the-art contact angle measurements usually involve image analysis of sessile drops. The drops are symmetric and images can be taken at high resolution. The analysis of videos of drops sliding down a tilted plate is hampered due to the low resolution of the cutout area where the drop is visible. The challenge is to analyze all video images automatically, while the drops are not symmetric anymore and contact angles change while sliding down the tilted plate. To increase the accuracy of contact angles, we present a 4-segment super-resolution optimized-fitting (4S-SROF) method. We developed a deep learning-based super-resolution model with an upscale ratio of 3; i.e., the trained model is able to enlarge drop images 9 times accurately (PSNR = 36.39). In addition, a systematic experiment using synthetic images was conducted to determine the best parameters for polynomial fitting of contact angles. Our method improved the accuracy by 21% for contact angles lower than 90° and by 33% for contact angles higher than 90°. Drop (telecommunication) ; Contact angle ; Sessile drop technique ; Artificial intelligence ; Resolution (logic) ; Optics ; High resolution ; Low resolution ; Polynomial ; Materials science ; Computer vision ; Computer science ; Mathematics ; Physics ; Mathematical analysis ; Geology ; Composite material ; Remote sensing Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Interactive and Immersive Displays
Authors: Dawid Kozień | Paulina Żeliszewska | Bożena Szermer-Olearnik | Zbǐgniew Adamczyk | Anna Wróblewska | Agnieszka Szczygieł | Katarzyna Węgierek‐Ciura | Jagoda Mierzejewska | Elżbieta Pajtasz‐Piasecka | Tomasz Tokarski | Grzegorz Cios | S. Cudziło | Zbigniew Pędzich
Source: Materials (article, 2023-10-02)
Field: Materials Science — Materials Chemistry

Synthesis and Characterization of Boron Carbide Nanoparticles as Potential Boron-Rich Therapeutic Carriers Boron carbide is one of the hardest materials in the world which can be synthesized by various methods. The most common one is a carbothermic or magnesiothermic reduction of B<sub>2</sub>O<sub>3</sub> performed at high temperatures, where the obtained powder still requires grinding and purification. The goal of this research is to present the possibility of synthesizing B<sub>4</sub>C nanoparticles from elements via vapor deposition and modifying the morphology of the obtained powders, particularly those synthesized at high temperatures. B<sub>4</sub>C nanoparticles were synthesized in the process of direct synthesis from boron and carbon powders heated at the temperature of 1650 °C for 2 h under argon and characterized by using scanning electron microscopy, transmission electron microscopy, atomic force microscopy, X-ray diffraction analysis, and dynamic light scattering measurements. The physicochemical characteristics of B<sub>4</sub>C nanoparticles were determined, including the diffusion coefficients, hydrodynamic diameter, electrophoretic mobilities, and zeta potentials. An evaluation of the obtained B<sub>4</sub>C nanoparticles was performed on several human and mouse cell lines, showing the relation between the cytotoxicity effect and the size of the synthesized nanoparticles. Assessing the suitability of the synthesized B<sub>4</sub>C for further modifications in terms of its applicability in boron neutron capture therapy was the overarching goal of this research. Boron carbide ; Nanoparticle ; Materials science ; Boron ; Zeta potential ; Scanning electron microscope ; Transmission electron microscopy ; Chemical engineering ; Nanotechnology ; Analytical Chemistry (journal) ; Metallurgy ; Chemistry ; Composite material ; Organic chemistry Boron and Carbon Nanomaterials Research ; Boron Compounds in Chemistry ; MXene and MAX Phase Materials