jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manuel A. Reus | Lennart K. Reb | David P. Kosbahn | Stephan V. Roth | Peter Müller‐Buschbaum
Source: Journal of Applied Crystallography (article, 2024-02-12)
Field: Materials Science — Materials Chemistry

<i>INSIGHT</i>: <i>in situ</i> heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data <i>INSIGHT</i> is a Python-based software tool for processing and reducing 2D grazing-incidence wide- and small-angle X-ray scattering (GIWAXS/GISAXS) data. It offers the geometric transformation of the 2D GIWAXS/GISAXS detector image to reciprocal space, including vectorized and parallelized pixel-wise intensity correction calculations. An explicit focus on efficient data management and batch processing enables full control of large time-resolved synchrotron and laboratory data sets for a detailed analysis of kinetic GIWAXS/GISAXS studies of thin films. It processes data acquired with arbitrarily rotated detectors and performs vertical, horizontal, azimuthal and radial cuts in reciprocal space. It further allows crystallographic indexing and GIWAXS pattern simulation, and provides various plotting and export functionalities. Customized scripting offers a one-step solution to reduce, process, analyze and export findings of large <i>in situ</i> and <i>operando</i> data sets. Grazing-incidence small-angle scattering ; Reciprocal lattice ; Scattering ; Computer science ; Computational science ; Optics ; Physics ; Diffraction ; Small-angle neutron scattering X-ray Diffraction in Crystallography ; X-ray Spectroscopy and Fluorescence Analysis ; Machine Learning in Materials Science
Authors: Huiting Sun | Jiafu Wang | Ruichao Zhu | Zuntian Chu | Xinmin Fu | Yuxiang Jia | Yina Cui | Yajuan Han | Tianshuo Qiu | Sai Sui | Shaobo Qu
Source: Nanophotonics (article, 2024-05-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Noninvasive inset‐integrated meta‐atom for achieving single‐layer metasurface simultaneously with coded microwave reflectivity and digitalized infrared emissivity With the rapid improvement of equipment integration technology, multi-spectrum detectors are integrated into compact volumes and widely used for object detection. Confront with this challenge, it is essential to propose a strategy to design a single-layer metasurface with multi-spectrum responses in microwave and infrared ranges. In this work, we proposed a method of designing meta-atoms, which is capable of achieving functional electromagnetic response at microwave and infrared individually. As a demonstration, a metasurface with four different occupation ratios and coding permutation features is designed, fabricated, and tested. In the microwave band, the pixel meta-atom is designed to realize highly efficient cross-polarization conversion between 5.0 and 10.0 GHz, which shows the metasurface can behave as ultra-low Radar Cross Section (RCS) reflectors in the working band; In the infrared band, different occupation ratio of meta-atoms are designed to realize the infrared emissivity from 0.60 to 0.80 in 3-14 μm, which can be used to exhibit digital infrared camouflage pattern. This work promotes the ability to use single-layer design to achieve digital infrared camouflage and microwave RCS reduction simultaneously. The one-layer design is simple in geometry, simplified in process, low cost in economy, and large scale in fabrication, which can promote practical use in compatible microwave stealth and infrared camouflage. Emissivity ; Microwave ; Infrared ; Reflectivity ; Materials science ; Optoelectronics ; Optics ; Layer (electronics) ; Atom (system on chip) ; Nanomaterials ; Remote sensing ; Nanotechnology ; Computer science ; Physics ; Telecommunications ; Geology Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Mahnoor Sarfraz | Masood Khan
Source: Heliyon (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Influence of engine oil-infused multi-walled carbon nanotubes and titania nanoparticles on a vertically inclined porous surface This study analyses the flow of a hybrid nanofluid, combining engine oil with multi-walled carbon nanotubes and titania nanoparticles. The flow occurs over a vertically inclined, electrically conducting, heat-producing/absorbing surface that is both permeable and expanding/contracting. The analysis incorporates influential factors such as buoyancy forces, heat source/sink effects, and convective conditions with Cattaneo-Christov theory and Hamilton-Crosser model. The mathematical model is numerically solved using the bvp4c solver in MATLAB. The expansion/contraction of the surface significantly impacts the boundary layer thickness, leading to changes in velocity, temperature, and various physical parameters. This study is significant due to the nanoparticles' enhanced optical and mechanical properties, offering potential applications in diverse fields. A notable finding is the reduced fluid velocity and temperature within a porous medium with permeability. These findings present opportunities for enhancing heat and fluid transmission in various systems, including those related to energy storage. Materials science ; Carbon nanotube ; Nanoparticle ; Porosity ; Nanotechnology ; Porous medium ; Surface modification ; Chemical engineering ; Composite material ; Engineering Carbon Nanotubes in Composites ; Polymer Nanocomposites and Properties ; Electrohydrodynamics and Fluid Dynamics
Authors: Fabio Marcuccio | Chalmers Chau | Georgette Tanner | Marilena Elpidorou | Martina A. Finetti | Shoaib Ajaib | Morag Taylor | Carolina Lascelles | Ian Carr | Iain C. Macaulay | Lucy F. Stead | Paolo Actis
Source: Science Advances (article, 2024-03-06)
Field: Chemistry — Electrochemistry

Single-cell nanobiopsy enables multigenerational longitudinal transcriptomics of cancer cells Single-cell RNA sequencing has revolutionized our understanding of cellular heterogeneity, but routine methods require cell lysis and fail to probe the dynamic trajectories responsible for cellular state transitions, which can only be inferred. Here, we present a nanobiopsy platform that enables the injection of exogenous molecules and multigenerational longitudinal cytoplasmic sampling from a single cell and its progeny. The technique is based on scanning ion conductance microscopy (SICM) and, as a proof of concept, was applied to longitudinally profile the transcriptome of single glioblastoma (GBM) brain tumor cells in vitro over 72 hours. The GBM cells were biopsied before and after exposure to chemotherapy and radiotherapy, and our results suggest that treatment either induces or selects for more transcriptionally stable cells. We envision the nanobiopsy will contribute to transforming standard single-cell transcriptomics from a static analysis into a dynamic assay. Transcriptome ; Cell ; Single-cell analysis ; Lysis ; Cytoplasm ; Cell biology ; Biology ; Computational biology ; In vitro ; Cancer cell ; Chemistry ; Cancer ; Molecular biology ; Gene expression ; Gene ; Genetics Electrochemical Analysis and Applications ; Single-cell and spatial transcriptomics ; Analytical Chemistry and Sensors
Authors: Alireza Sanaeifar | Ce Yang | Min An | Colin R. Jones | Thomas E. Michaels | Quinton J. Krueger | Robert Barnes | Toby J. Velte
Source: Remote Sensing (article, 2024-01-02)
Field: Chemistry — Analytical Chemistry

Noninvasive Early Detection of Nutrient Deficiencies in Greenhouse-Grown Industrial Hemp Using Hyperspectral Imaging Hyperspectral imaging is an emerging non-invasive technology with potential for early nutrient stress detection in plants prior to visible symptoms. This study evaluated hyperspectral imaging for early identification of nitrogen, phosphorus, and potassium (NPK) deficiencies across three greenhouse-grown industrial hemp plant cultivars (Cannabis sativa L.). Visible and near-infrared spectral data (380–1022 nm) were acquired from hemp samples subjected to controlled NPK stresses at multiple developmental timepoints using a benchtop hyperspectral camera. Robust principal component analysis was developed for effective screening of spectral outliers. Partial least squares discriminant analysis (PLS-DA) and support vector machines (SVM) were developed and optimized to classify nutrient deficiencies using key wavelengths selected by variable importance in projection (VIP) and interval partial least squares (iPLS). The 16-wavelength iPLS-C-SVM model achieved the highest precision of 0.75 to 1 on the test dataset. Key wavelengths for effective nutrient deficiency detection spanned the visible range, underscoring the hyperspectral imaging sensitivity to early changes in leaf pigment levels prior to any visible symptom development. The emergence of wavelengths related to chlorophyll, carotenoid, and anthocyanin absorption as optimal for classification, highlights the technology’s capacity to detect subtle impending biochemical perturbations linked to emerging deficiencies. Identifying stress at this pre-visual stage could provide hemp producers with timely corrective action to mitigate losses in crop quality and yields. Hyperspectral imaging ; Partial least squares regression ; Remote sensing ; Greenhouse ; Environmental science ; Principal component analysis ; Imaging spectroscopy ; Computer science ; Artificial intelligence ; Agronomy ; Biology Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Remote Sensing in Agriculture
Authors: Saba Suladze | Riddhiman Sarkar | Natalia P. Rodina | Krister Bokvist | Manuel Krewinkel | Daniel Scheps | N. Nagel | Benjamin Bardiaux | Bernd Reif
Source: Proceedings of the National Academy of Sciences (article, 2024-05-29)
Field: Materials Science — Materials Chemistry

Atomic resolution structure of full-length human insulin fibrils Patients with type 1 diabetes mellitus who are dependent on an external supply of insulin develop insulin-derived amyloidosis at the sites of insulin injection. A major component of these plaques is identified as full-length insulin consisting of the two chains A and B. While there have been several reports that characterize insulin misfolding and the biophysical properties of the fibrils, atomic-level information on the insulin fibril architecture remains elusive. We present here an atomic resolution structure of a monomorphic insulin amyloid fibril that has been determined using magic angle spinning solid-state NMR spectroscopy. The structure of the insulin monomer yields a U-shaped fold in which the two chains A and B are arranged in parallel to each other and are oriented perpendicular to the fibril axis. Each chain contains two β-strands. We identify two hydrophobic clusters that together with the three preserved disulfide bridges define the amyloid core structure. The surface of the monomeric amyloid unit cell is hydrophobic implicating a potential dimerization and oligomerization interface for the assembly of several protofilaments in the mature fibril. The structure provides a starting point for the development of drugs that bind to the fibril surface and disrupt secondary nucleation as well as for other therapeutic approaches to attenuate insulin aggregation. Fibril ; Human insulin ; Resolution (logic) ; Crystallography ; Materials science ; Chemistry ; Insulin ; Biophysics ; Biology ; Computer science ; Endocrinology ; Artificial intelligence Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced Glycation End Products research
Authors: Pei Su | Michael A. R. Hollas | Fatma Ayaloglu Butun | Kanchustambham Vijayalakshmi | Stanislav S. Rubakhin | Namrata Ramani | Joseph B. Greer | Bryan P. Early | Ryan T. Fellers | Michael A. Caldwell | Jonathan V. Sweedler | Jared O. Kafader | Neil L. Kelleher
Source: Journal of Proteome Research (article, 2024-03-18)
Field: Chemistry — Spectroscopy

Single Cell Analysis of Proteoforms We introduce single cell Proteoform imaging Mass Spectrometry (<i>scPiMS</i>), which realizes the benefit of direct solvent extraction and MS detection of intact proteins from single cells dropcast onto glass slides. Sampling and detection of whole proteoforms by individual ion mass spectrometry enable a scalable approach to single cell proteomics. This new <i>scPiMS</i> platform addresses the throughput bottleneck in single cell proteomics and boosts the cell processing rate by several fold while accessing protein composition with higher coverage. Proteomics ; Bottleneck ; Mass spectrometry ; Top-down proteomics ; Computer science ; Single-cell analysis ; Chemistry ; Ion-mobility spectrometry ; Tandem mass spectrometry ; Cell ; Computational biology ; Chromatography ; Selected reaction monitoring ; Biochemistry ; Biology ; Embedded system Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Ion-surface interactions and analysis
Authors: Sandra Barysaitė | Jevgenij Chmeliov | Leonas Valkūnas | Andrius Gelžinis
Source: The Journal of Physical Chemistry B (article, 2024-05-14)
Field: Chemistry — Physical and Theoretical Chemistry

Concentration Quenching of Fluorescence Decay Kinetics of Molecular Systems Fluorescence concentration quenching occurs when increasing molecular concentration of fluorophores results in a decreasing fluorescence quantum yield. Even though this phenomenon has been studied for decades, its mechanisms and signatures are not yet fully understood. The complexity of the problem arises due to energy migration and trapping in huge networks of molecules. Most of the available theoretical work focuses on integral quantities like fluorescence quantum yield and mean excitation lifetime. In this work, we present a numerical study of the fluorescence decay kinetics of three-dimensional and two-dimensional molecular systems. We investigate the differences arising from the variations in models of trap formations. We also analyze the influence of the molecular orientations to the fluorescence decay kinetics. We compare our results to the well-known analytical models and discuss their ranges of validity. Our findings suggest that the analytical models can provide inspiration for different ways of approximating the fluorescence kinetics, yet more detailed analysis of the experimental data should be done by comparison with numerical simulations. Fluorescence ; Kinetics ; Quenching (fluorescence) ; Quantum yield ; Work (physics) ; Yield (engineering) ; Excitation ; Chemical physics ; Quantum ; Trapping ; Chemistry ; Materials science ; Biological system ; Statistical physics ; Thermodynamics ; Physics ; Optics ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Quantum Dots Synthesis And Properties
Authors: Runze Li | Zheng Wu | Xiaochen Liu | Hongxiu Chen | Xue Li | Daidi Fan | Zhansheng Wu
Source: ACS Applied Materials & Interfaces (article, 2024-06-17)
Field: Chemistry — Inorganic Chemistry

Increasing Multienzyme Cascade Efficiency and Stability of MOF via Partitioning Immobilization Enhancing the stability of multienzyme cascade reactions in metal-organic frameworks (MOFs) is a challenging task in the fields of biotechnology and chemistry. However, addressing this challenge could yield far-reaching benefits across the application range in the biomedical, food, and environmental sectors. In this study, multienzyme partitioning immobilization that sequentially immobilizes cascade enzymes with hierarchical MOFs is proposed to reduce substrate diffusion resistance. Conversion results of ginsenosides indicate that this strategy improves the cascade efficiency up to 1.26 times. The substrate diffusion model is used to investigate the dual-interenzyme mass transfer behavior of substrates in the restricted domain space and evaluate the substrate channeling effect under partitioning immobilization. Molecular docking and kinetic simulations reveal that the MOFs effectively limit the conformational changes of cascade enzymes at high temperatures and in organic solvents while maintaining a large pocket of active centers. This phenomenon increased efficient substrate docking to the enzyme molecules, further optimizing cascade efficiency. The results of the immobilization of GO<sub>X</sub> and horseradish peroxidase as model enzymes indicate that the partitioned MOF immobilization strategy could be used for universal adaptation of cascade enzymes. Materials science ; Cascade ; Nanotechnology ; Chemical engineering Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Catalytic Processes in Materials Science
Authors: Omaymah Alaysuy | Meshari M. Aljohani | Kholood Alkhamis | Nada M. Alatawi | Awatif Rashed Z. Almotairy | Khulood A. Abu Al‐Ola | Abdelrahman S. Khder | Nashwa M. El‐Metwaly
Source: Heliyon (article, 2024-03-26)
Field: Chemistry — Inorganic Chemistry

Synthesis, characterization and adsorption optimization of bimetallic La–Zn metal organic framework for removal of 2,4-dichlorophenylacetic acid To eliminate the hazardous pesticide 2,4-dichlorophenylacetic acid (2,4-D) through aqueous solutions, stacked nanorods known as hetero bimetallic organic frameworks (MOFs) of 2-methyl imidazole based on lanthanum and zinc are created. The research's convincing discoveries displayed that La/Zn-MOF is an actual adsorbent for the removal of 2,4-D through aqueous solutions. The La/Zn-MOF was investigated using a variability of techniques, with scanning electron microscope (SEM), powered X-ray diffraction (PXRD), and Brunauer-Emmett-Teller (BET) investigation. La/Zn-MOF has a significant pore capacity of 1.04 cm³/g and a comparatively large surface area of 897.69 m<sup>2</sup>/g. Our findings, which are quite intriguing, demonstrate that adsorption behavior is pointedly wedged by variations in pH. A pH 6 dose of 0.02 g was shown to be the optimal setting for the greatest capacity for adsorption. Because adsorption is an endothermic process, temperature variations affect its capability. The adsorption method was fit both isothermally and kinetically using the Langmuir isotherm classical. It was created that the entire process made use of a chemisorption mechanism. Solution pH, temperature, adsorbent dosage, and time were all improved using the Box-Behnken design (BBD) and Response Surface Methodology (RSM). We were able to accurately calculate the values of ΔH<sup>o</sup>, ΔS<sup>o,</sup> and ΔG<sup>o</sup> for 2,4-D by following the guidelines. These results demonstrated the spontaneous and endothermic character of the adsorption procedure employing La/Zn-MOF as an adsorbent. Adsorption-desorption cycles can be carried out up to five times. With the synthesized La/Zn-MOF adsorbent due to its exceptional reusability. Many processes, such π-π interaction, pore filling, H-bonding, or electrostatic contact, were postulated to explain the connection between La/Zn-MOF and 2,4-D after extra research to appreciate well the link was conducted. This is the first study to demonstrate the effectiveness of utilizing La/Zn-MOF as an adsorbent to eliminate 2,4-D from wastewater models. The results display that a pH of 6 is required to achieve the maximal 2,4-D adsorption capability on La/Zn-MOF, which is 307.5 mg/g. Bimetallic strip ; Adsorption ; Characterization (materials science) ; Metal-organic framework ; Chemistry ; Metal ; Nuclear chemistry ; Inorganic chemistry ; Chemical engineering ; Environmental chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Pachiyappan Senthilkumar | M. Aravind | Karthikeyan Janakiraman | M. Kamalesh | Murugesan Saruhasan | J. Aravind Kumar | B.S. Naveen Prasad | Bigamila Torsykbayeva
Source: Environmental Quality Management (article, 2024-07-23)
Field: Materials Science — Materials Chemistry

Green Synthesis of MgO Nano Particle Loaded Onto Carbon for Effective Rhodamine B Dye Removal ABSTRACT In this study, Rhodamine B dye (RhB) is effectively removed from aqueous solutions by using nano‐MgO and nano‐MgO activated carbon as an adsorbent. First, potassium hydroxide was used in a chemical activation process to create activated carbon from the Anacardium occidentale shell, often known as the cashew nutshell. Rosa cymose extract was used in a quick precipitation process to create nano‐magnesium oxide in a sustainable way. Activated carbon composite impregnated with nano‐magnesium oxide was made using a dropwise process. The study examined the nanocomposite that removed the dye Rhodamine B from the aqueous solution. Using SEM, XRD, FTIR, and EDX, the nano‐Mgo and nano‐MgO‐AC were analyzed. Using a scanning electron microscope, an analysis was conducted on the evenly distributed accumulation of MgO nanoparticles added to the activated carbon. The capability of nano‐MgO‐activated carbon to decolorize RhB was investigated. The effects of beginning pH ranges of 2.0–9.0, initial dye concentrations of 10–40 ppm, biosorbent dosages of 0.2–1.2 g, and contact times ranging from 10 to 60 min were investigated. At pH 5, most dye was eliminated. The work has shown that RhB may be effectively removed from aqueous medium using nano‐MgO‐AC, it could potentially be used as an affordable adsorbent material. Equilibrium estimations were acknowledged strongly through Langmuir approximations with a correlation determination of 0.985. Rhodamine B ; Nano- ; Materials science ; Rhodamine ; Carbon fibers ; Particle (ecology) ; Carbon Nanoparticles ; Chemical engineering ; Nanoparticle ; Nanotechnology ; Composite material ; Fluorescence ; Chemistry ; Composite number ; Organic chemistry ; Optics ; Catalysis ; Engineering ; Physics Magnesium Oxide Properties and Applications ; Nanomaterials for catalytic reactions
Authors: João P. Vareda | Pedro M. C. Matias | J.A. Paixão | Dina Murtinho | Artur J. M. Valente | Luísa Durães
Source: Gels (article, 2024-03-11)
Field: Chemistry — Spectroscopy

Chitosan–Silica Composite Aerogel for the Adsorption of Cupric Ions A chitosan-silica hybrid aerogel was synthesized and presented as a potential adsorbent for the purification of cupric ion-contaminated media. The combination of the organic polymer (chitosan), which can be obtained from fishery wastes, with silica produced a mostly macroporous material with an average pore diameter of 33 µm. The obtained aerogel was extremely light (56 kg m<sup>-3</sup>), porous (96% porosity, 17 cm<sup>3</sup> g<sup>-1</sup> pore volume), and presented a Brunauer-Emmett-Teller surface area (<i>S</i><sub>BET</sub>) of 2.05 m<sup>2</sup> g<sup>-1</sup>. The effects of solution pH, aerogel and Cu(II) concentration, contact time, and counterion on cupric removal with the aerogel were studied. Results showed that the initial pH of the cation-containing aqueous solution had very little influence on the removal performance of this aerogel. According to Langmuir isotherm, this material can remove a maximum amount of ca. 40 mg of cupric ions per gram and the kinetic data showed that the surface reaction was the rate-limiting step and equilibrium was quickly reached (in less than one hour). Thus, the approach developed in this study enabled the recovery of waste for the preparation of a novel material, which can be efficiently reused in a new application, namely water remediation. Aerogel ; Adsorption ; Aqueous solution ; Materials science ; Chitosan ; Chemical engineering ; Porosity ; Langmuir adsorption model ; Composite number ; Specific surface area ; Langmuir ; Chemistry ; Composite material ; Organic chemistry ; Catalysis Aerogels and thermal insulation ; Adsorption and biosorption for pollutant removal ; Surface Modification and Superhydrophobicity