jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Arthur Clini de Souza | Stéphane Lanteri | Hugo Enirique Hernández-Figueroa | Marco Abbarchi | David Grosso | Badre Kerzabi | Mahmoud Elsawy
Source: Scientific Reports (article, 2023-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Back-propagation optimization and multi-valued artificial neural networks for highly vivid structural color filter metasurfaces We introduce a novel technique for designing color filter metasurfaces using a data-driven approach based on deep learning. Our innovative approach employs inverse design principles to identify highly efficient designs that outperform all the configurations in the dataset, which consists of 585 distinct geometries solely. By combining Multi-Valued Artificial Neural Networks and back-propagation optimization, we overcome the limitations of previous approaches, such as poor performance due to extrapolation and undesired local minima. Consequently, we successfully create reliable and highly efficient configurations for metasurface color filters capable of producing exceptionally vivid colors that go beyond the sRGB gamut. Furthermore, our deep learning technique can be extended to design various pixellated metasurface configurations with different functionalities. Gamut ; Computer science ; Maxima and minima ; Extrapolation ; Color filter array ; Color gel ; Artificial intelligence ; Filter (signal processing) ; Artificial neural network ; Inverse ; Deep learning ; Structural coloration ; Backpropagation ; Computer vision ; Layer (electronics) ; Materials science ; Mathematics ; Nanotechnology ; Optoelectronics Metamaterials and Metasurfaces Applications ; Acoustic Wave Phenomena Research ; Noise Effects and Management
Authors: Orkun Furat | Donal P. Finegan | Zhenzhen Yang | Matthias Neumann | Sangwook Kim | Tanvir R. Tanim | Peter J. Weddle | Kandler Smith | Volker Schmidt
Source: Energy storage materials (article, 2023-10-26)
Field: Materials Science — Surfaces, Coatings and Films

Quantifying the impact of operating temperature on cracking in battery electrodes, using super-resolution of microscopy images and stereology There are numerous factors that can have an impact on the degradation behavior of batteries, such as the number of recharge cycles or the charge rate. Here, we investigate the influence of operating temperature on the structural degradation of the microstructure in lithium-ion positive electrodes. For that purpose, the microstructure is characterized for cathodes which have been cycled for 200 cycles under 6C (10-minute) charging at different operating temperatures, namely, 20∘C, 30∘C, 40∘C, and 50∘C. For each operating condition scanning electron microscopy (SEM) images of cross-sectioned LixNi0.5Mn0.3Co0.2O2 (NMC532) electrodes have been analyzed, to determine structural descriptors such as global particle porosity, crack size/length/width distribution, and porosity and specific surface area distribution of individual particles. Additionally, a stereological method has been deployed to investigate the local particle porosity as a function of distance to the particle center. Results show that particle porosity increases with increasing cycling temperature. Particle porosity is greatest at the particle center and decreases along the particle radius to the exterior. Particle surface area is similar across the four cycling-temperature aging conditions. Materials science ; Porosity ; Particle (ecology) ; Scanning electron microscope ; Microstructure ; Composite material ; Electrode ; Particle size ; Chemical engineering Electron and X-Ray Spectroscopy Techniques ; Industrial Vision Systems and Defect Detection ; Advanced Electron Microscopy Techniques and Applications
Authors: Tiantian Pang | Chengcheng Chen | Ronghao Fu | Xianchang Wang | Helong Yu
Source: Frontiers in Plant Science (article, 2023-12-15)
Field: Chemistry — Analytical Chemistry

An end-to-end seed vigor prediction model for imbalanced samples using hyperspectral image Hyperspectral imaging is a key technology for non-destructive detection of seed vigor presently due to its capability to capture variations of optical properties in seeds. As the seed vigor data depends on the actual germination rate, it inevitably results in an imbalance between positive and negative samples. Additionally, hyperspectral image (HSI) suffers from feature redundancy and collinearity due to its inclusion of hundreds of wavelengths. It also creates a challenge to extract effective wavelength information in feature selection, however, which limits the ability of deep learning to extract features from HSI and accurately predict seed vigor. Accordingly, in this paper, we proposed a Focal-WAResNet network to predict seed vigor end-to-end, which improves the network performance and feature representation capability, and improves the accuracy of seed vigor prediction. Firstly, the focal loss function is utilized to adjust the loss weights of different sample categories to solve the problem of sample imbalance. Secondly, a WAResNet network is proposed to select characteristic wavelengths and predict seed vigor end-to-end, focusing on wavelengths with higher network weights, which enhance the ability of seed vigor prediction. To validate the effectiveness of this method, this study collected HSI of maize seeds for experimental verification, providing a reference for plant breeding. The experimental results demonstrate a significant improvement in classification performance compared to other state-of-the-art methods, with an accuracy up to 98.48% and an F1 score of 95.9%. Hyperspectral imaging ; Artificial intelligence ; Pattern recognition (psychology) ; Redundancy (engineering) ; Computer science ; Collinearity ; Feature selection ; Feature (linguistics) ; Artificial neural network ; Machine learning ; Mathematics ; Statistics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Pierre Tize Mha | Prashant Dhondapure | Mohammad Jahazi | Amèvi Tongne | Olivier Pantalé
Source: Metals (article, 2023-03-22)
Field: Materials Science — Materials Chemistry

Interpolation and Extrapolation Performance Measurement of Analytical and ANN-Based Flow Laws for Hot Deformation Behavior of Medium Carbon Steel In the present work, a critical analysis of the most-commonly used analytical models and recently introduced ANN-based models was performed to evaluate their predictive accuracy within and outside the experimental interval used to generate them. The high-temperature deformation behavior of a medium carbon steel was studied over a wide range of strains, strain rates, and temperatures using hot compression tests on a Gleeble-3800. The experimental flow curves were modeled using the Johnson–Cook, Modified-Zerilli–Armstrong, Hansel–Spittel, Arrhenius, and PTM models, as well as an ANN model. The mean absolute relative error and root-mean-squared error values were used to quantify the predictive accuracy of the models analyzed. The results indicated that the Johnson–Cook and Modified-Zerilli–Armstrong models had a significant error, while the Hansel–Spittel, PTM, and Arrhenius models were able to predict the behavior of this alloy. The ANN model showed excellent agreement between the predicted and experimental flow curves, with an error of less than 0.62%. To validate the performance, the ability to interpolate and extrapolate the experimental data was also tested. The Hansel–Spittel, PTM, and Arrhenius models showed good interpolation and extrapolation capabilities. However, the ANN model was the most-powerful of all the models. Extrapolation ; Arrhenius equation ; Interpolation (computer graphics) ; Approximation error ; Deformation (meteorology) ; Mean squared error ; Mathematics ; Flow (mathematics) ; Materials science ; Data point ; Work (physics) ; Mechanics ; Thermodynamics ; Applied mathematics ; Statistics ; Computer science ; Physics ; Chemistry ; Activation energy ; Composite material ; Artificial intelligence High-Velocity Impact and Material Behavior ; Metallurgy and Material Forming ; Advanced Surface Polishing Techniques
Authors: Essmat M. El‐Sheref | Stefan Bräse | Hendawy N. Tawfeek | Fatmah Ali Alasmary | Bahaa G. M. Youssif
Source: International Journal of Molecular Sciences (article, 2023-08-27)
Field: Chemistry — Organic Chemistry

Synthesis, Antioxidant and Antiproliferative Actions of 4-(1,2,3-Triazol-1-yl)quinolin-2(1H)-ones as Multi-Target Inhibitors The reaction of 4-azido-quinolin-2(1<i>H</i>)-ones <b>1a</b>-<b>e</b> with the active methylene compounds pentane-2,4-dione (<b>2a</b>), 1,3-diphenylpropane-1,3-dione (<b>2b</b>), and K<sub>2</sub>CO<sub>3</sub> was investigated in this study. This approach afforded 4-(1,2,3-triazol-1-yl)quinolin-2(1<i>H</i>)-ones <b>3a</b>-<b>j</b> in high yields and purity. All newly synthesized products' structures were identified. Compounds <b>3a</b>-<b>j</b> were tested for antiproliferative activity against a panel of four cancer cell lines. In comparison to the reference erlotinib (GI<sub>50</sub> = 33), compounds <b>3f</b>-<b>j</b> were the most potent derivatives, with GI<sub>50</sub> values ranging from 22 nM to 31 nM. The most effective antiproliferative derivatives, <b>3f</b>-<b>j</b>, were subsequently investigated as possible multi-target inhibitors of EGFR, BRAF<sup>V600E</sup>, and EGFR<sup>T790M</sup>. Compound <b>3h</b> was the most potent inhibitor of the studied molecular targets, with IC<sub>50</sub> values of 57 nM, 68 nM, and 9.70 nM, respectively. The apoptotic assay results demonstrated that compounds <b>3g</b> and <b>3h</b> function as caspase-3, 8, and Bax activators as well as down-regulators of the antiapoptotic Bcl2, and hence can be classified as apoptotic inducers. Finally, compounds <b>3g</b> and <b>3h</b> displayed promising antioxidant activity at 10 µM, with DPPH radical scavenging of 70.6% and 73.5%, respectively, compared to Trolox (77.6%). Trolox ; Chemistry ; DPPH ; Antioxidant ; Erlotinib ; Apoptosis ; Stereochemistry ; Methylene blue ; Methylene ; Combinatorial chemistry ; Biochemistry ; Medicinal chemistry ; Epidermal growth factor receptor Click Chemistry and Applications ; Synthesis and biological activity ; Quinazolinone synthesis and applications
Authors: Alex C. Li | Boya Li | Robert E. Rudd | Marc A. Meyers
Source: Matter (article, 2023-07-25)
Field: Materials Science — Materials Chemistry

Dislocation generation in diamond under extreme loading Materials science ; Diamond ; Void (composites) ; Dislocation ; Anisotropy ; Critical resolved shear stress ; Slip (aerodynamics) ; Condensed matter physics ; Shear (geology) ; Plasticity ; Composite material ; Crystallography ; Optics ; Thermodynamics ; Physics ; Chemistry Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Metal and Thin Film Mechanics
Authors: Tiago Gonçalves Zacarias | Wilson Cesar Sant’Ana
Source: Sensors (article, 2023-12-31)
Field: Materials Science — Materials Chemistry

A Bibliometric and Comprehensive Review on Condition Monitoring of Metal Oxide Surge Arresters This paper presents a literature review on the subject of Condition-Based Maintenance of surge arresters. Both a bibliometric analysis and traditional comprehensive research are presented. The bibliometric analysis is useful for obtaining insights about the literature. It quantitatively highlights relationships between journals, authors and keywords (related to the monitoring methods) and reveals future trends for research based on the timeline of the keywords. The traditional comprehensive literature review is also presented. It summarizes the methods, their advantages and disadvantages and also points to some known measurement issues of the methods. Both online (leakage current, harmonic components, temperature, partial discharges, power loss and the counting of discharges) and offline (reference voltage, residual voltage, insulation resistance, polarization/depolarization, return voltage, microscopy, spectrometry, X-ray, RUS and the recent application of FRA) methods have been qualitatively analyzed. Surge arrester ; Timeline ; Computer science ; Voltage ; Reliability engineering ; Electrical engineering ; Engineering High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Power Transformer Diagnostics and Insulation
Authors: Qi Zhang | Daming Sun | Tao Du | Lars R. Jensen | Deyong Wang | Vladimir N. Popok | Randall E. Youngman | Morten M. Smedskjær
Source: Applied Materials Today (article, 2023-08-04)
Field: Materials Science — Ceramics and Composites

High damage-resistance and fracture toughness of transparent Nb-doped barium aluminoborate glass ceramics Glass-ceramics offer the opportunity to address the main disadvantage of oxide glasses, namely low fracture toughness. The presence of crystals can improve the fracture toughness (crack growth resistance), but the crack initiation resistance will typically be deteriorated due to the induced residual stresses. Excessive crystal content and large crystal size can also lead to a loss of transparency. In this work, we report a Nb-doped barium aluminoborate glass-ceramic, for which both the crack initiation resistance (CR) and fracture toughness (KIc) get improved upon heat treatment, while still maintaining some transparency. Relying on combined structural and mechanical characterizations, we demonstrate that the coordination numbers of B and Al in the glass phase decrease upon heat treatment, which is beneficial to energy dissipation under mechanical stress to improve CR. Furthermore, the formed piezoelectric crystal phase BaNb2O6 also helps to improve both CR and KIc, likely by converting the stress-induced mechanical energy into electric energy. Meanwhile, the increase in crystallinity and crystal size after heat treatment also leads to higher KIc of the glass-ceramics. These findings thus help address the difficult problem of simultaneously improving the resistances to crack initiation and growth, which will facilitate the future design of transparent, yet highly damage-resistant and damage-tolerant glass ceramics. Materials science ; Fracture toughness ; Composite material ; Ceramic ; Toughness ; Residual stress ; Damage tolerance ; Crystal (programming language) ; Fracture mechanics ; Composite number Advanced ceramic materials synthesis ; Glass properties and applications ; Ferroelectric and Piezoelectric Materials
Authors: Freddys R. Beltrán | H. Aksas | Lakhdar Sidi Salah | Yann Danlée | Isabelle Huynen
Source: Materials (article, 2023-07-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Prediction of Electrical Conductivity Percolation of Poly(lactic acid)—Carbon Nanotube Composites in DC and RF Regime Polymer composites based on polylactic acid (PLA) reinforced with 0.25-5 wt.% of carbon nanotubes (CNTs) were synthesized by melt blending. The static (DC) and microwave (RF) electrical conductivity have been investigated on the PLA-CNT composites. The electrical percolation threshold has been theoretically determined using classical models of percolation in order to predict the conductivity of the different nanocomposites. Through the fitting process, it has been found that the percolation threshold is obtained at 1 wt.% of CNTs in the DC regime and reached below 0.25 wt.% of CNTs in the microwave regime. Among the Mamunya, McLachlan, or GEM models, the McCullough model remarkably fits the experimental DC and RF electrical conductivities. The obtained results are correlated to the electrical properties of a range of CNT-based composites, corresponding to the percolation threshold required for a three-dimensional network of CNTs into the polymer matrix. Percolation threshold ; Materials science ; Carbon nanotube ; Percolation (cognitive psychology) ; Composite material ; Electrical resistivity and conductivity ; Nanocomposite ; Polylactic acid ; Microwave ; Conductivity ; Polymer ; Percolation theory ; Electrical engineering Electromagnetic wave absorption materials ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Xingang Peng | Jiaqi Guan | Qiang Liu | Jianzhu Ma
Source: arXiv (Cornell University) (preprint, 2023-05-11)
Field: Materials Science — Materials Chemistry

MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated atoms as their locations are generated without considering potential bonds. We define this problem as the atom-bond inconsistency problem and claim it is the main reason for current approaches to generating unrealistic 3D molecules. To overcome this problem, we propose a new diffusion model called MolDiff which can generate atoms and bonds simultaneously while still maintaining their consistency by explicitly modeling the dependence between their relationships. We evaluated the generation ability of our proposed model and the quality of the generated molecules using criteria related to both geometry and chemical properties. The empirical studies showed that our model outperforms previous approaches, achieving a three-fold improvement in success rate and generating molecules with significantly better quality. Molecule ; Consistency (knowledge bases) ; Bond ; Atom (system on chip) ; Quality (philosophy) ; Diffusion ; Computer science ; Chemical physics ; Statistical physics ; Algorithm ; Chemistry ; Computational chemistry ; Thermodynamics ; Physics ; Artificial intelligence ; Quantum mechanics Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Microfluidic and Capillary Electrophoresis Applications
Authors: Ning Li | Mingjie Yuan | Sheng Lu | Xiaoli Xiong | Zhigang Xie | Yongsheng Liu | Wei Xiong Guan
Source: Frontiers in Chemistry (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Highly effective removal of nickel ions from wastewater by calcium-iron layered double hydroxide Water pollution due to heavy metals has become a universal environmental problem. Ni(II) is a common heavy metal ion in polluted wastewater, which has high toxicity and carcinogenicity. In this study, the structure of a calcium-iron layered double hydroxide (Ca-Fe-LDHs) was synthesized and characterized by FTIR, XRD, SEM and XPS. Then, Ni(II) ion was effectively removed by Ca-Fe-LDHs and its mechanism for this materials was described. The maximum adsorption capacity of Ni(II) for Ca-Fe-LDHs was 418.9 mg‧g<sup>-1</sup> when the initial concentration of Ni(II) was 1 g/L. The adsorption and removal of Ni(II) by Ca-Fe-LDHs was attributed to the action of hydroxyl groups on the hydrotalcite, generating surface capture. Ni(OH)<sub>2</sub>)0.75(H<sub>2</sub>O)0.16(NiCO<sub>3</sub>)0.09, Ni(OH)<sub>2</sub>, NiO, NiSO<sub>4</sub> and other precipitates were generated on its surface. And a small amount of Ni-Fe-LDHs was generated through isomorphic transition before hydrolysis. Therefore, surface capture and isomorphic transition enhanced the removal efficiency of Ni(II) with Ca-Fe-LDHs, making Ca-Fe-LDHs as a potential material for effective removal of Ni(II). Nickel ; Hydroxide ; Wastewater ; Calcium hydroxide ; Calcium ; Ion ; Inorganic chemistry ; Chemistry ; Materials science ; Nuclear chemistry ; Metallurgy ; Environmental science ; Organic chemistry ; Environmental engineering Layered Double Hydroxides Synthesis and Applications ; Nanomaterials for catalytic reactions ; Magnesium Oxide Properties and Applications
Authors: Sangita Yadav | Subhash Chander | Neha Neha | Sweta Kumari | A Ankur | Asha Gupta
Source: Oriental Journal Of Chemistry (article, 2023-04-30)
Field: Chemistry — Organic Chemistry

Removal of Indigo Blue Dye Using Iron Oxide Nanoparticles– Process Optimization Via Taguchi Method In this study, the parameters for the adsorption of indigo blue dye onto iron oxide nanoparticles were optimized in a batch system (Fe3O4@ME nanoparticles nanomaterials synthesized using bacterial extracts and Fe3O4 nanomaterials synthesized using bacterial cell mass). The Taguchi optimization approach (an L9 array design) was utilized to estimate the significance and interaction impacts of many examined parameters (initial concentration of indigo blue dye, adsorbent dose, and contact time) on the adsorption process. It was observed that the ideal conditions were 0.125 gm of adsorbent, 13 mg/lit of initial dye concentration, and 90 minutes of contact time at pH 7, room temperature. In this study, at optimized conditions, the percent dye removal for Fe3O4 and Fe3O4@ME nanoparticles was 86 and 76, respectively. The percentage contribution of each process parameter to the elimination of indigo blue dye was determined using the Analysis of Variance (ANOVA) method. It was found that Taguchi could accurately forecast the outcomes. In order to support the accuracy of the process parameter optimization under the specified experimental conditions, it was found that the percentage removal of the indigo blue dye obtained in the confirmatory experiments carried out under optimized conditions was higher than that optimized in each of the Taguchi design's test runs. Taguchi methods ; Adsorption ; Indigo ; Nanomaterials ; Nanoparticle ; Indigo carmine ; Process optimization ; Orthogonal array ; Chemistry ; Response surface methodology ; Nuclear chemistry ; Chemical engineering ; Materials science ; Chromatography ; Nanotechnology ; Composite material ; Organic chemistry Nanomaterials for catalytic reactions ; Nanoparticles: synthesis and applications ; Adsorption and biosorption for pollutant removal
Authors: Shivangi Aney | Prakul Pandit | Lorenz Ratke | Barbara Milow | Ameya Rege
Source: Journal of Sol-Gel Science and Technology (article, 2023-06-26)
Field: Chemistry — Spectroscopy

On the origin of power-scaling exponents in silica aerogels Abstract The macroscopic properties of open-porous cellular materials hinge upon the microscopic skeletal architecture and features of the material. Typically, bulk material properties, viz. the elastic modulus, strength of the material, thermal conductivity, and acoustic velocity, of such porous materials are expressed in terms of power-scaling laws against their density. In particular, the relation between the elastic modulus and the density has been intensively investigated. While the Gibson and Ashby model predicts an exponent of 2 for ideally connected foam-like open-cellular solids, the exponent is found to lie between 3 and 4 for silica aerogels. In this paper, we investigate the origins of this scaling exponent. Particularly, the effect of the pearl-necklace-like skeletal features of the pore walls and that of the random spatial arrangement is extensively computationally studied. It is shown that the latter is the driving factor in dictating the scaling exponent and the rest of the features play a negligible or no role in quantifying the scaling exponent. Graphical Abstract Exponent ; Scaling ; Materials science ; Porosity ; Elastic modulus ; Statistical physics ; Mechanics ; Physics ; Composite material ; Geometry ; Mathematics Aerogels and thermal insulation ; Pickering emulsions and particle stabilization ; Building materials and conservation