jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuanyuan Li | Haodong Wang | Haohong Song | Ning Rui | Matthew Kottwitz | Sanjaya D. Senanayake | Ralph G. Nuzzo | Zili Wu | De‐en Jiang | Anatoly I. Frenkel
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Active sites of atomically dispersed Pt supported on Gd-doped ceria with improved low temperature performance for CO oxidation "Single - atom" catalysts (SACs) have been the focus of intense research, due to debates about their reactivity and challenges toward determining and designing "single - atom" (SA) sites. To address the challenge, in this work, we designed Pt SACs supported on Gd-doped ceria (Pt/CGO), which showed improved activity for CO oxidation compared to its counterpart, Pt/ceria. The enhanced activity of Pt/CGO was associated with a new Pt SA site which appeared only in the Pt/CGO catalyst under CO pretreatment at elevated temperatures. Combined X-ray and optical spectroscopies revealed that, at this site, Pt was found to be d-electron rich and bridged with Gd-induced defects <i>via</i> an oxygen vacancy. As explained by density functional theory calculations, this site opened a new path <i>via</i> a dicarbonyl intermediate for CO oxidation with a greatly reduced energy barrier. These results provide guidance for rationally improving the catalytic properties of SA sites for oxidation reactions. Doping ; Materials science ; Chemical engineering ; Nanotechnology ; Optoelectronics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Daihong Li | Xiaoyu Zhang | Qian Kang
Source: PLoS ONE (article, 2023-02-17)
Field: Chemistry — Analytical Chemistry

Machine learning estimation of crude oil viscosity as function of API, temperature, and oil composition: Model optimization and design space Measurement of viscosity of crude oil is critical for reservoir simulators. Computational modeling is a useful tool for correlation of crude oil viscosity to reservoir conditions such as pressure, temperature, and fluid compositions. In this work, multiple distinct models are applied to the available dataset to predict heavy-oil viscosity as function of a variety of process parameters and oil properties. The computational techniques utilized in this work are Decision Tree (DT), MLP, and GRNN which were utilized in estimation of heavy crude oil samples collected from middle eastern oil fields. For the estimation of viscosity, the firefly algorithm (FA) was employed to optimize the hyper-parameters of the machine learning models. The RMSE error rates for the final models of DT, MLP, and GRNN are 40.52, 25.08, and 30.83, respectively. Also, the R2-scores are 0.921, 0. 978, and 0.933, respectively. Based on this and other criteria, MLP is chosen as the best model for this study in estimating the values of crude oil viscosity. Viscosity ; Mean squared error ; Oil viscosity ; Crude oil ; Petroleum engineering ; Biological system ; Mathematics ; Computer science ; Environmental science ; Materials science ; Statistics ; Engineering ; Composite material ; Biology Petroleum Processing and Analysis ; Market Dynamics and Volatility ; Hydrocarbon exploration and reservoir analysis
Authors: Ismail Alhamdi | Anwar Algamal | Abdalmageed Almotari | Majed Ali | Umesh Gandhi | Ala Qattawi
Source: Crystals (article, 2023-10-17)
Field: Materials Science — Materials Chemistry

Fe-Mn-Al-Ni Shape Memory Alloy Additively Manufactured via Laser Powder Bed Fusion Fe-Mn-Al-Ni is an Fe-based shape memory alloy (SMA) featuring higher stability and low temperature dependency of superelasticity stress over a wide range of temperatures. Additive manufacturing (AM) is a promising technique for fabricating Fe-SMA with enhanced properties, which can eliminate the limitations associated with conventional fabrication and allow for the manufacture of complicated shapes with only a single-step fabrication. The current work investigates the densification behavior and fabrication window of an Fe-Mn-Al-Ni SMA using laser powder bed fusion (LPBF). Experimental optimization was performed to identify the optimum processing window parameters in terms of laser power and scanning speed to fabricate Fe-Mn-Al-Ni SMA samples. Laser remelting was also employed to improve the characteristics of Fe-Mn-Al-Ni-fabricated samples. Characterization and testing techniques were carried out to assess the densification behavior of Fe-Mn-Al-Ni to study surface roughness, density, porosity, and hardness. The findings indicated that using a laser power range of 175–200 W combined with a scanning speed of 800 mm/s within the defined processing window parameters can minimize the defects with the material and lead to decreased surface roughness, lower porosity, and higher densification. Materials science ; Fabrication ; Porosity ; Alloy ; Laser power scaling ; Shape-memory alloy ; Pseudoelasticity ; Laser ; Composite material ; Surface roughness ; SMA* ; Surface finish ; Fusion ; Metallurgy ; Microstructure ; Optics ; Martensite Shape Memory Alloy Transformations ; Additive Manufacturing Materials and Processes ; Additive Manufacturing and 3D Printing Technologies
Authors: Felix Y. Telegin | Viktoria S. Karpova | Anna O. Makshanova | Roman Astrakhantsev | Yuriy S. Marfin
Source: International Journal of Molecular Sciences (article, 2023-01-07)
Field: Materials Science — Materials Chemistry

Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping This research work is devoted to collecting a high-quality dataset of BODIPYs in a series of 10-30 solvents. In total, 115 individual compounds in 71 solvents are represented by 1698 arrays of the spectral and photophysical properties of the fluorophore. Each dye for a series of solvents is characterized by a calculated value of solvatochromic sensitivity according to a semiempirical approach applied to a series of solvents. The whole dataset is classified into 6 and 24 clusters of solvatochromic sensitivity, from high negative to high positive solvatochromism. The results of the analysis are visualized by the polarity mapping plots depicting, in terms of wavenumbers, the absorption versus emission, stokes shift versus - (absorption maxima + emission maxima), and quantum yield versus stokes shift. An analysis of the clusters combining several dyes in an individual series of solvents shows that dyes of a high solvatochromic sensitivity demonstrate regular behaviour of the corresponding plots suitable for polarity and viscosity mapping. The fluorophores collected in this study represent a high quality dataset of pattern dyes for analytical and bioanalytical applications. The developed tools could be applied for the analysis of the applicability domain of the fluorescent sensors. Solvatochromism ; Fluorophore ; Polarity (international relations) ; Absorption (acoustics) ; Chemistry ; Stokes shift ; Fluorescence ; Sensitivity (control systems) ; Quantum yield ; Bathochromic shift ; Photochemistry ; BODIPY ; Analytical Chemistry (journal) ; Materials science ; Molecule ; Organic chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Advanced Fluorescence Microscopy Techniques
Authors: Anh Thu Nguyen | Hee‐Kwon Kim
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Visible-light-mediated synthesis of oxime esters <i>via</i> multicomponent reactions of aldehydes, aryl amines, and <i>N</i>-hydroxyphthalimide esters Oxime esters are useful scaffolds in many organic chemistry transformations. Herein, a novel visible-light-mediated three-component reaction for synthesis of oxime esters is reported. Aldehydes, aniline, and <i>N</i>-hydroxyphthalimide (NHPI) esters were used as substrates in this three-component reaction, and eosin Y was used as a crucial photocatalyst for the reaction. Wide ranges of aldehydes and NHPI esters were well tolerated in this reaction method, generating various oxime esters with high efficiency under mild reaction conditions. This visible-light-mediated methodology will be a promising approach to synthesize useful oxime esters in a single step. Oxime ; Chemistry ; Aniline ; Aryl ; Organic chemistry ; Combinatorial chemistry Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Taoufiq Ouaj | Leonard Kramme | Marvin Metzelaars | Jiahan Li | Kenji Watanabe | Takashi Taniguchi | James H. Edgar | Bernd Beschoten | Paul Kögerler | Christoph Stampfer
Source: Nanotechnology (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

Chemically detaching hBN crystals grown at atmospheric pressure and high temperature for high-performance graphene devices In this work, we report on the growth of hexagonal boron nitride (hBN) crystals from an iron flux at atmospheric pressure and high temperature and demonstrate that (i) the entire sheet of hBN crystals can be detached from the metal in a single step using hydrochloric acid and that (ii) these hBN crystals allow to fabricate high carrier mobility graphene-hBN devices. By combining spatially-resolved confocal Raman spectroscopy and electrical transport measurements, we confirm the excellent quality of these crystals for high-performance hBN-graphene-based van der Waals heterostructures. The full width at half maximum of the graphene Raman 2D peak is as low as 16 cm<sup>-1</sup>, and the room temperature charge carrier mobilitiy is around 80 000 cm<sup>2</sup>/(Vs) at a carrier density 1 × 10<sup>12</sup>cm<sup>-12</sup>. This is fully comparable with devices of similar dimensions fabricated using crystalline hBN synthesized by the high pressure and high temperature method. Finally, we show that for exfoliated high-quality hBN flakes with a thickness between 20 and 40 nm the line width of the hBN Raman peak, in contrast to the graphene 2D line width, is not useful for benchmarking hBN in high mobility graphene devices. Materials science ; Graphene ; Raman spectroscopy ; Heterojunction ; Electron mobility ; Atmospheric pressure ; Hexagonal boron nitride ; Optoelectronics ; Nanotechnology ; Optics Graphene research and applications ; 2D Materials and Applications
Authors: Davide Zeppilli | Giovanni Ribaudo | Nicola Pompermaier | Andrea Madabeni | Marco Bortoli | Laura Orian
Source: Antioxidants (article, 2023-02-19)
Field: Chemistry — Organic Chemistry

Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling The reactive oxygen species (ROS) scavenging capacities of ginkgolides and bilobalide, which are the peculiar constituents of the extract of <i>Ginkgo biloba</i>, are investigated in silico (level of theory: (SMD)-M06-2X/6-311+G(d,p)//M06-2X/6-31G(d)). Unlike other popular antioxidant natural substances, the carbon backbones of these compounds are entirely aliphatic and exclusively single C-C bonds are present. The selectivity for alkoxyl radicals via hydrogen-atom transfer (HAT) is assessed; importantly, the scavenging of peroxyl radicals is also possible from a peculiar site, here labeled C10 both for ginkgolides and bilobalide. The energetics are described in detail, and the analysis discloses that the studied compounds are powerful scavengers, with thermodynamic and kinetic properties similar to those of Trolox and melatonin, and that, in addition, they display selectivity for peroxyl radicals. These are all chemical-reactivity features contributing to the therapeutic action of the extract of <i>G. biloba</i>. Chemistry ; Ginkgolides ; Radical ; Trolox ; Scavenging ; Ginkgo biloba ; Antioxidant ; Selectivity ; Stereochemistry ; Organic chemistry ; Antioxidant capacity Free Radicals and Antioxidants ; Ginkgo biloba and Cashew Applications ; Antioxidant Activity and Oxidative Stress
Authors: Qi Zheng | Xian Shi | Jinyang Jiang | Haiyan Mao | Nicholas Montes | Nikolaos Kateris | Jeffrey A. Reimer | Hai Wang | Haimei Zheng
Source: Proceedings of the National Academy of Sciences (article, 2023-05-30)
Field: Materials Science — Materials Chemistry

Unveiling the complexity of nanodiamond structures Understanding nanodiamond structures is of great scientific and practical interest. It has been a long-standing challenge to unravel the complexity underlying nanodiamond structures and to resolve the controversies surrounding their polymorphic forms. Here, we use transmission electron microscopy with high-resolution imaging, electron diffraction, multislice simulations, and other supplementary techniques to study the impacts of small sizes and defects on cubic diamond nanostructures. The experimental results show that common cubic diamond nanoparticles display the (200) forbidden reflections in their electron diffraction patterns, which makes them indistinguishable from new diamond (n-diamond). The multislice simulations demonstrate that cubic nanodiamonds smaller than 5 nm can present the <i>d</i>-spacing at 1.78 Å corresponding to the (200) forbidden reflections, and the relative intensity of these reflections increases as the particle size decreases. Our simulation results also reveal that defects, such as surface distortions, internal dislocations, and grain boundaries can also make the (200) forbidden reflections visible. These findings provide valuable insights into the diamond structural complexity at nanoscale, the impact of defects on nanodiamond structures, and the discovery of novel diamond structures. Nanodiamond ; Computer science ; Materials science ; Diamond ; Composite material Diamond and Carbon-based Materials Research ; Boron and Carbon Nanomaterials Research ; High-pressure geophysics and materials
Authors: Ying Liu | Qihua Gong | Yan Yin | Min Yi | Yanpeng Liu
Source: Advanced Functional Materials (article, 2023-12-15)
Field: Materials Science — Materials Chemistry

Emerging 2D Cobalt Telluride (Co<sub>x</sub>Te<sub>y</sub>): from Theory to Applications Abstract Cobalt telluride, with tunable magnetism and ferromagnetism that hinged upon the stoichiometric ratio, has emerged as a new member of 2D materials in the last decade. Metallic doping by sodium (Na) and platinum (Pt) atoms below critical concentrations is found to enhance the magnetism of cobalt telluride. After thinning cobalt telluride down to few‐layer, the saturation magnetism is improved by two order of magnitudes because of the oxidation state of cobalt (Co) and reduced coordination number of the surface atoms. In 2D limit, cobalt di‐telluride possesses Dirac band structure with many nodal lines that correlate with quantum criticality and other fantastic physics. In this mini‐review, the crystal and band structures of cobalt telluride categorized by stoichiometric ratio are overviewed after briefing the introduction. Both top‐down and bottom‐up methods are then discussed to offer optimum solutions for each specified application scenario. Afterward, emerging magnetic and electronic properties and credit enhancements are launched accompanied with their key advances. Beyond these, the faced challenges and possible directions of future research are also provided, attempting to boost both fundamental physics and device applications based on 2D cobalt telluride. Telluride ; Cobalt ; Magnetism ; Materials science ; Electronic structure ; Condensed matter physics ; Nanotechnology ; Physics ; Metallurgy 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials
Authors: Huaming Dong | Xue Yang | Jingjing Shi | Chunqiao Xiao | Yanfei Zhang
Source: Polymers (review, 2023-05-17)
Field: Materials Science — Biomaterials

Exploring the Feasibility of Cell-Free Synthesis as a Platform for Polyhydroxyalkanoate (PHA) Production: Opportunities and Challenges The extensive utilization of traditional petroleum-based plastics has resulted in significant damage to the natural environment and ecological systems, highlighting the urgent need for sustainable alternatives. Polyhydroxyalkanoates (PHAs) have emerged as promising bioplastics that can compete with petroleum-based plastics. However, their production technology currently faces several challenges, primarily focused on high costs. Cell-free biotechnologies have shown significant potential for PHA production; however, despite recent progress, several challenges still need to be overcome. In this review, we focus on the status of cell-free PHA synthesis and compare it with microbial cell-based PHA synthesis in terms of advantages and drawbacks. Finally, we present prospects for the development of cell-free PHA synthesis. Polyhydroxyalkanoates ; Bioplastic ; Biochemical engineering ; Production (economics) ; Synthetic biology ; Biotechnology ; Engineering ; Waste management ; Biology ; Computational biology ; Economics ; Bacteria biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Electrospun Nanofibers in Biomedical Applications
Authors: Atiaf Ghanim Rhyaf | Hala Abbas Naji | Hassan Al-Karagoly | Salim Albukhaty | Ghassan M. Sulaiman | Abdulaziz Arif A. Alshammari | Hamdoon A. Mohammed | Majid S. Jabir | Riaz A. Khan
Source: Pharmaceuticals (article, 2023-04-12)
Field: Chemistry — Organic Chemistry

In Vitro and In Vivo Functional Viability, and Biocompatibility Evaluation of Bovine Serum Albumin-Ingrained Microemulsion: A Model Based on Sesame Oil as the Payload for Developing an Efficient Drug Delivery Platform Combination of bovine serum albumin with microemulsions as constituting ingredient biopolymer has long been regarded an innovative method to address the surface functionalization and stability issues in the targeted payload deliveries, thereupon producing effectively modified microemulsions, which are superior in loading capacity, transitional and shelf-stability, as well as site-directed/site-preferred delivery, has become a favored option. The current study aimed to develop an efficient, suitable and functional microemulsion system encapsulating sesame oil (SO) as a model payload towards developing an efficient delivery platform. UV-VIS, FT-IR, and FE-SEM were used to characterize, and analyze the developed carrier. Physicochemical properties assessments of the microemulsion by dynamic light scattering size distributions, zeta-potential, and electron micrographic analyses were performed. The mechanical properties for rheological behavior were also studied. The HFF-2 cell line and hemolysis assays were conducted to ascertain the cell viability, and in vitro biocompatibility. The in vivo toxicity was determined based on a predicted median lethal dose (LD<sub>50</sub>) model, wherein the liver enzymes' functions were also tested to assess and confirm the predicted toxicity. Biocompatibility ; Microemulsion ; Zeta potential ; Bovine serum albumin ; Drug delivery ; Dynamic light scattering ; Hemolysis ; In vivo ; Chemistry ; Viability assay ; Materials science ; Biomedical engineering ; Chromatography ; In vitro ; Nanotechnology ; Biochemistry ; Biotechnology ; Medicine ; Biology ; Pulmonary surfactant ; Organic chemistry ; Nanoparticle ; Immunology Surfactants and Colloidal Systems ; Proteins in Food Systems ; African Botany and Ecology Studies
Authors: Yves P. Auberson | Paola B. Arimondo | Maria Duca | Sebastian Essig | Uwe Grether | Arne C. Rufer | Gianluca Sbardella | Ulrich Schopfer | Antoni Torrens | Mario van der Stelt | Boris Vauzeilles | Olalla Vázquez | Andrew X. Zhang
Source: ChemBioChem (review, 2023-01-27)
Field: Chemistry — Organic Chemistry

EFMC: Trends in Medicinal Chemistry and Chemical Biology Ground-breaking research in disease biology and continuous efforts in method development have uncovered a range of potential new drug targets. Increasingly, the drug discovery process is informed by technologies involving chemical probes as tools. Applications for chemical probes comprise target identification and assessment, as well as the qualification of small molecules as chemical starting points and drug candidates. Progress in probe chemistry has opened the way to novel assay formats and pharmaceutical compound classes. The European Federation of Medicinal Chemistry and Chemical Biology (EFMC) has launched the Chemical Biology Initiative to advance science in the field of medicinal chemistry and chemical biology, while representing all members of this extended scientific community. This review provides an overview of the many important developments in the field of chemical biology that have happened at the lively interface of academic and industrial research. Chemical biology ; Drug discovery ; Chemistry ; Nanotechnology ; Computational biology ; Biology ; Materials science ; Biochemistry Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Computational Drug Discovery Methods
Authors: J. D. Filoteo-Razo | Juan Carlos Elizondo-Leal | Jose Ramon Martínez-Angulo | José Hugo Barrón-Zambrano | Alan Diaz-Manríquez | Vicente Paul Saldivar-Alonso | J. M. Estudillo-Ayala | R. Rojas-Laguna
Source: IEEE photonics journal (article, 2023-09-18)
Field: Chemistry — Analytical Chemistry

Non-Invasive Optoelectronic System for Color-Change Detection in Oranges to Predict Ripening by Using Artificial Neural Networks The use of sensors to detect or measure ripening changes in fruit is a growing area of interest to the scientific community. Colorimeters are commonly employed for color and shade identification; however, their usage to measure the color parameters of fruit rinds based on image analysis can be expensive. This article presents a non-invasive and low-cost optoelectronic system for detecting color changes in oranges to predict the ripening stage. The system utilises a 1 W white LED as a light source, an RGB photodiode array, and two plastic optical fibres bundled in parallel to form the head of an extrinsic sensor. A microcontroller is employed for model integration and data acquisition. The evolution of the skin color of the fruit was monitored until over-ripeness was evident. The sensor was designed to detect the color changes; the CIE <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">L</i> * <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">a</i> * <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">b</i> * color difference between the optoelectronic device results and those obtained by colorimetry was 2.6–4.5. To predict the ideal conditions for fruit handling and determine the maturity level, a multilevel perceptron ANN was trained, achieving an accuracy of 96.4%. In addition, an overall precision of 96.6% was achieved when classifying fruit into three maturity categories (under-ripe, ripe, and over-ripe), and the error was 3.4%. The combination of the optoelectronic device and ANN improves considerably this fruit color classification accuracy, can facilitate the determination of the optimal time for consumption, and optimize the postharvest process efficiency. RGB color model ; Computer science ; Artificial intelligence ; Artificial neural network ; Photodiode ; Colorimetry ; Computer vision ; Pattern recognition (psychology) ; Optoelectronics ; Materials science Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Leaf Properties and Growth Measurement