jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shujun Zhi | Ting An | Han Zhang | Yuhao Bai | Baohua Zhang | Guangzhao Tian
Source: Agronomy (review, 2025-06-21)
Field: Chemistry — Analytical Chemistry

Recent Advances and Applications of Imaging and Spectroscopy Technologies for Tea Quality Assessment: A Review Significant research has been carried out on the applications of imaging and spectroscopy technologies for a variety of foods and agricultural products, and the technical fundamentals and their feasibilities have also been widely demonstrated in the past decade. Imaging technologies, including computer vision, Raman, X-ray, magnetic resonance (MR), fluorescence imaging, spectroscopy technology, as well as spectral imaging technologies, including hyperspectral or multi-spectral imaging, have found their applications in non-destructive tea quality assessment. Tea quality can be assessed by considering their external qualities (color, texture, shape, and defect), internal qualities (contents of polyphenols, amino acids, caffeine, theaflavin, etc.), and safety. In recent years, numerous studies have been published to advance non-destructive methods for assessing tea quality using imaging and spectroscopy technologies. This review aims to give a thorough overview of imaging and spectroscopy technologies, data processing and analyzing methods, as well as their applications in tea quality non-destructive assessment. The challenges and directions of tea quality inspection by using imaging and spectroscopy technologies for future research and development will also be reported and formulated in this review. Hyperspectral imaging ; Emerging technologies ; Computer science ; Imaging spectroscopy ; Quality (philosophy) ; Spectral imaging ; Environmental science ; Artificial intelligence ; Remote sensing ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Elias C. Aifantis
Source: Journal of Materials Science Materials Theory (article, 2025-04-05)
Field: Materials Science — Materials Chemistry

Morphogenesis in plasticity: gradients, dislocation patterns &amp; deformation bands - in recognition of Nasr Ghoniem’s research contributions A personal, but quite general viewpoint on current morphogenic plasticity developments is given by elaborating on dislocation patterning and deformation bands with an eye on Nasr Ghoniem’s pioneering contributions to material instabilities. It is based on the gradient approach advocated by the author in the early 1980s and subsequently pursued by him and his co-workers, as well as other leading scientists, including Ghoniem himself. Since the physical origin of plastic flow in metals is due to the existence of dislocations, a brief discussion on the removal of classical elasticity singularities for this type of line defects is provided based on a gradient modification of Hooke’s law and its extension to also include fractional and fractal effects. The article will thus first briefly revisit early efforts on pattern-forming instabilities in plasticity and then discuss the need for combined gradient-stochastic models to capture plastic heterogeneity phenomena at small scales. It will continue with listing easy-to-use fractional/fractal dislocation solutions for potential implementation to respective dislocation-based computer simulations and conclude with a few remarks on possible extensions of the Laplacian-based gradient approach described herein to other multiscale/multiphysics phenomena. The last topic is an open issue that has not been pursued as yet in the material physics and mechanics community. Even though some of our new unpublished results are preliminary and sporadically shared with the community in conference presentations available at the internet, it is hoped that they can still inspire a much-needed collective collaboration and more elaborate interdisciplinary studies in the near future. Morphogenesis ; Dislocation ; Plasticity ; Geology ; Deformation (meteorology) ; Condensed matter physics ; Materials science ; Biology ; Physics ; Composite material ; Oceanography Nonlocal and gradient elasticity in micro/nano structures ; Microstructure and mechanical properties ; Elasticity and Material Modeling
Authors: Lee Duff | Serap Yilmaz | Athanasia Agora | Christopher J. Maddocks | Ian J. S. Fairlamb | William P. Unsworth | Paul A. Clarke
Source: Organic & Biomolecular Chemistry (article, 2025-12-15)
Field: Chemistry — Organic Chemistry

‘Clip-Cycle’ approaches to functionalised pyrrolidines, pyrrolizidines and indolizidines The 'Clip-Cycle' approach is a versatile and modular synthetic method for the synthesis of aza-heterocycles <i>via</i> sequential cross metathesis and aza-Michael reactions. In this manuscript, a series of innovations to the 'Clip-Cycle' approach are reported. First, the asymmetric 'Clip-Cycle' syntheses of 2,5- and 3,5-pyrrolidines from chiral starting materials are reported for the first time, using a kinetic resolution method. A two-directional 'Clip-Cycle' approach for the synthesis of pyrrolizidines and indolizidines is then introduced. Metathesis ; Kinetic resolution ; Resolution (logic) ; Modular design Synthetic Organic Chemistry Methods ; Organic and Inorganic Chemical Reactions ; Coordination Chemistry and Organometallics
Authors: Andrij Vasylenko | Dmytro Antypov | Sven Schewe | Luke M. Daniels | John B. Claridge | Matthew S. Dyer | Matthew J. Rosseinsky
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Digital features of chemical elements extracted from local geometries in crystal structures Local Environment-induced Atomic Features (LEAF) incorporate structural insights in inorganic crystals into interpretable elemental descriptors for predicting structures and properties of materials described solely as compositions. Computer science ; Crystal (programming language) ; Computational science ; Materials science ; Programming language Machine Learning in Materials Science ; Geochemistry and Geologic Mapping ; Mineral Processing and Grinding
Authors: Shanshan Zhao | Mingjiang Zhang | Anqi Li | Zhi Tong | Guangen Li | Qi Guo | Yajie Zhou | Yaxin Wang | Junjie Cai | Tao‐Tao Zhuang
Source: Nature Communications (article, 2025-11-27)
Field: Chemistry — Organic Chemistry

Covalent-bonding chiroptical network structures for circular polarization differential imaging Visualization in complex, extreme environments necessitates that the imaging material/system to deliver more comprehensive information and endures external mechanical deformation. Endowing polarization, for example, helicity, in adaptable optical materials-to construct circular-polarization-enabled imaging-offers the chance to address the issue. However, retaining considerable luminescence asymmetry during processing while behaving like an elastic rubber remains challenging, resulting from unstable circularly polarized luminescence when deforming existing polarization materials. Here, we propose a covalent cross-linking strategy, combining a sustainable light generator with an optical helicity modulator, to prepare chiroptical network structures exhibiting superior mechanical-chiroptical coupling. The obtained structures provide satisfying circularly polarized luminescence with an asymmetry factor up to 1.31 alongside exceptional tensile strain tolerance, and more importantly, the asymmetry maintains a magnitude of 10<sup>-1</sup> even with 80% deformation. We further advance our materials into wearable polarization optical sensors, practicing our developed circular polarization differential imaging in a fire scenario, showing an advancement in imaging resolution compared to other technologies such as thermal, intensity and fluorescence imaging. This covalent-bonding chiroptical network structures enable deformable optical helicity, paving a way for achieving portable imaging identification under extreme conditions. Circular polarization ; Luminescence ; Asymmetry ; Polarization (electrochemistry) ; Helicity ; Circular RNA ; Optical fiber ; Optical tweezers Synthesis and Properties of Aromatic Compounds ; Advanced Sensor and Energy Harvesting Materials ; Polymer composites and self-healing
Authors: J Yuan | Chuanyong Jian | Yujia Gong | Qiankun Ju | Qian Cai | Jiahao Kang | Wei Liu
Source: Nature Communications (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

High-κ samarium oxysulfate dielectric for two-dimensional electronics with enhanced gate coupling Layered dielectric materials and their van der Waals (vdW) heterostructures offer high potential for next-generation two-dimensional (2D) electronic devices, but materials that combine a wide bandgap and high dielectric constant are rare. Here, we present the controllable synthesis of quasi-vdW layered samarium oxysulfate (Sm<sub>2</sub>O<sub>2</sub>SO<sub>4</sub>) single crystals via a molten-salt-assisted chemical vapor deposition (CVD) method. These atomically thin crystals exhibit remarkable dielectric properties, including a wide bandgap (~5.54 eV), high dielectric constant (~18), robust breakdown voltage (>12 MV cm<sup>-1</sup>) and good thermal reliability. By integrating ultrathin Sm<sub>2</sub>O<sub>2</sub>SO<sub>4</sub> nanoplates with 2D molybdenum disulfide (MoS<sub>2</sub>) via vdW forces, we fabricate field-effect transistors (FETs) showing a subthreshold swing down to 65.2 mV dec<sup>-1</sup>, hysteresis down to 5.4 mV, on/off current ratios of ~10<sup>9</sup>, and gate leakage currents down to around 7 × 10<sup>-7 </sup>A cm<sup>-2</sup>. Furthermore, a high gate coupling ratio (GCR ~ 0.83) non-volatile memory device was developed based on the MoS<sub>2</sub>/h-BN/MLG/Sm<sub>2</sub>O<sub>2</sub>SO<sub>4</sub>/MLG heterostructure. The flash memory achieves ultrafast (~50 ns) programming/erasing operations, robust endurance (>2000 cycles) and long-term retention (>10 years). This work shows promising results for the integration of Sm<sub>2</sub>O<sub>2</sub>SO<sub>4</sub> as a high-κ dielectric in future 2D devices, with implications for low-power, high-performance electronics. Dielectric ; Gate dielectric ; High-κ dielectric ; Band gap ; Heterojunction ; Molybdenum disulfide ; Hysteresis ; Transistor ; Electronics 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; Graphene research and applications
Authors: Carlos A. Rosas-Casárez | Ramón Corral Higuera | S.P. Arredondo-Rea | José Manuel Gómez-Soberón | Manuel J. Chinchillas-Chinchillas | Margarita Rodríguez-Rodríguez | Manuel J. Pellegrini-Cervantes | J. Bernal
Source: Buildings (article, 2025-07-04)
Field: Chemistry — Spectroscopy

Porosity of Geopolymers Using Complementary Techniques of Image Analysis and Physical Adsorption of Gases Previous research on geopolymers has not fully established their porosity and its influence on the matrix structure, as well as its relevance to mechanical and durability properties, supporting the potential of this material as a sustainable alternative to traditional construction materials. In this study, three geopolymer mortar (GM) mixtures were prepared: the first was obtained with fly ash (FA) without mechanical grinding (GM_FA), the second with FA that required crushing and sieving through a #200 sieve (GM_FA_200), and the third was a GM with FA that required crushing and sieving through a #325 sieve (GM_FA_325). The main objective was to evaluate the porosity of the geopolymeric paste and the interfacial transition zone (ITZ) between the aggregate and the geopolymerization products. Due to the susceptibility of this area to develop higher porosity, which leads to reduced mechanical properties and durability, it has become a significant focus of investigation in materials such as concrete and mortar. These analyses were carried out using physical adsorption of gases (PAG), and a methodology for image analysis of GM microporosity was implemented using micrographs obtained from a scanning electron microscope (SEM) and processed with the NI Vision Assistant 8.6 software (VA). The results from both image analysis and physical adsorption demonstrated that the GM_FA_325 matrix exhibited 19% less porosity compared to the GM_FA matrix. The results confirmed that GMs are predominantly mesoporous. It was observed that GM_FA_325 has the lowest total porosity, resulting in a denser and more compact microstructure, which is a key factor in its mechanical performance and potential applications as an eco-friendly construction material for coatings and precast elements such as blocks, panels, and similar products. In addition, image analysis using VA is highlighted as an efficient, cost-effective, and complementary technique to PAG, enabling robust results and resource optimization. Porosity ; Adsorption ; Materials science ; Chemical engineering ; Geopolymer ; Composite material ; Process engineering ; Engineering ; Chemistry ; Physical chemistry ; Compressive strength Adsorption, diffusion, and thermodynamic properties of materials
Authors: Lei Li | Suhao Yao | Yingxu Wang | Xiangxi Meng | Jia‐Han Zhang | Shaohui Zhang | Jie Huang | Daoyou Guo | Shan Li | Xueqiang Ji | Weihua Tang | Zeng Liu
Source: Laser & Photonics Review (article, 2025-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fermi‐Level Pinning‐Free 2D Hybrid MXene/ <i>β</i> ‐Ga <sub>2</sub> O <sub>3</sub> van der Waals Polarization‐Sensitive Schottky Photodiodes ABSTRACT Metal‐semiconductor (MS) interface plays a crucial role in electronic and optoelectronic devices, where Fermi‐level (FL) pinning is the primary proposal for the formation of a Schottky barrier. The concerned carrier transport would be seriously influenced by the electronic states and defects at the MS interface. Traditional metal electrodes always introduce a severe FL pinning effect, which limits device performance. Thus, introducing an MS interface with low contact resistance and weak FL pinning is desired. Here, a high‐performance MXene/ β‐ Ga 2 O 3 van der Waals (vdW) Schottky photodiode is introduced. The exceptional MXene/ β‐ Ga 2 O 3 interface alleviates FL pinning by achieving a pinning factor of 0.995, remarkably close to the Schottky‐Mott limit. In this case, the rectification ratio of MXene/ β‐ Ga 2 O 3 vdW Schottky photodiode approaches ∼10 9 with an ultra‐low reverse leak current of ∼10 −12 A. The proposed photodiode exhibits standout self‐powered photoresponse, its rise and decay times are 0.27 and 0.29 ms, respectively, and responsivity is 125.1 mA/W. Notably, the device exhibits polarization‐sensitive photodetection with a linear dichroic ratio of 7.1 at zero bias. These findings underscore the promise of MXene/ β‐ Ga 2 O 3 vdW Schottky photodiode for next‐generation deep ultraviolet (DUV) optoelectronic technologies, offering superior performance and potential applications in the Internet of Things and energy‐efficient systems. Photodiode ; Responsivity ; Schottky barrier ; Schottky diode ; van der Waals force ; Rectification ; Photoconductivity ; Heterojunction Ga2O3 and related materials ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: Raouf Hassan | Mohammad Reza Kazemi
Source: Scientific Reports (article, 2025-08-28)
Field: Materials Science — Biomaterials

The art of precision in unveiling hydrogen solubility in bines through data-driven modeling Predicting hydrogen solubility in aqueous environments requires sophisticated modeling to decipher complex parameter interactions. By employing diverse machine learning algorithms, researchers developed advanced predictive frameworks capable of identifying intricate relationships among critical input parameters and hydrogen solubility. The methodology involved multiple algorithmic techniques, including supervised learning algorithms like artificial neural networks, regression approaches, support vector regression, ensemble methods, and gradient boosting algorithms, each designed to capture nuanced interactions between pressure, salinity, temperature, and hydrogen solubility. Data integrity was ensured using the Monte Carlo outlier detection algorithm to rigorously screen experimental datasets, guaranteeing reliable model training. Performance evaluation utilized comprehensive metrics and visualization techniques to assess predictive accuracy. Empirical results identified CatBoost, Random Forest, Gradient Boosting, and Support Vector Regression as top performers, with CatBoost achieving the greatest forecasting precision, evidenced by an R-squared value of 0.9756 for testing, together with mean squared error of 0.0012 (testing), and mean relative deviation percentages of 57.35% (testing). Sensitivity analyses revealed key insights into hydrogen solubility dynamics, showing positive correlations with temperature and pressure, and a nverse relationship with salinity. SHAP analysis further identified pressure and salinity as the most influential factors. These findings validate the efficacy of sophisticated machine learning techniques and enhance the scientific understanding of hydrogen solubility mechanisms in aqueous systems. Machine learning ; Computer science ; Gradient boosting ; Support vector machine ; Artificial intelligence ; Random forest ; Regression ; Outlier ; Mean squared error ; Solubility ; Data mining ; Boosting (machine learning) ; Algorithm ; Chemistry ; Mathematics ; Statistics Calcium Carbonate Crystallization and Inhibition ; Phase Equilibria and Thermodynamics
Authors: Marcia Almeida de Amaral Arcos da Silva | Israel Ramos Rodrigues | Giovana Collombaro Cardoso | Mariana Luna Lourenço | José Roberto Severino Martins Júnior | Pedro Akira Bazaglia Kuroda | Jaime Casanova | Carlos Roberto Grandini
Source: Materials Research (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Development and Characterization of as-cast Ti-20Ta-Nb Aiming Biomedical Applications The present paper aims to develop and investigate Ti system alloys with the following weight compositions: Ti-20Ta, Ti-20Ta-10Nb, Ti-20Ta-20Nb, and Ti-20Ta-30Nb. These alloys are intended to contribute to the area of orthopedic implants. To achieve satisfactory results, thermodynamic simulations were performed using THERMOCALC software and molecular orbital theory to predict the crystalline phases of the metals. X-ray fluorescence characterizations, energy-dispersive X-ray spectroscopy, and density measurements were performed to verify the chemical composition of the alloys. The crystal structure was verified by X-ray diffraction, optical, and scanning electron microscopy techniques. Vickers microhardness measurements were performed to verify the influence of the crystalline phases on the metal's bulk hardness. The chemical composition results showed that the produced ingots have good quality, and the density results presented close theoretical and experimental values, indicating good chemical homogeneity. The X-ray diffraction measurements showed the following phases: the Ti-20Ta alloy is of the α” type. The addition of Nb in the alloys promoted the formation of β phases, demonstrating that niobium has β-stabilizing characteristics. Regarding the microhardness values, the Ti-20Ta-10Nb and Ti-20Ta-20Nb alloys presented the same hardness values (~ 298HV); the Ti-20Ta-30Nb composition has a lower hardness value (215HV) due to the formation of the β phase, which has a lower atomic packing factor. Characterization (materials science) ; Materials science ; Metallurgy ; Nanotechnology Titanium Alloys Microstructure and Properties ; Bone Tissue Engineering Materials ; Orthopaedic implants and arthroplasty
Authors: I.A. Abdel-Latif | А. И. Курбаков | S. A. Hussein | Mahrous R. Ahmed
Source: Journal of Materials Science Materials in Electronics (article, 2025-07-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Low temperature study of the complex magnetic order in Yb0.9Sr0.1MnO3 using neutron diffraction Abstract The present work investigated the mixed crystal structure of multiferroic material Yb 0.9 Sr 0.1 MnO 3 and studied the influence of nanocrystalline size on its physical properties. The X-ray and neutron diffraction analysis of Yb 0.9 Sr 0.1 MnO 3 reveals a mixed orthorhombic/hexagonal phase. The average crystallite size observed from XRD and SEM analysis is ~ 70–85 nm. The orthorhombic phase, characterized by a space group Pnma (No. 62), decreases from 45 to 5% with heat treatment , while quantity of the hexagonal phase characterized by a space group P6 3 cm (No.185) increases accordingly. It is found that the lattice parameters of hexagonal crystal system at room temperature are a = b = 6.06479Å, c = 11.42647Å, γ = 120° and the orthorhombic one are a = 5.390Å, b = 7.5440Å and c = 5.430Å. Two antiferromagnetic ordering temperature points of Yb 0.9 Sr 0.1 MnO 3 are observed near 87 K and 120 K, attributed to C -type antiferromagnetic ordering and Γ2 -type antiferromagnetic ordering, respectively. The magnetic moment of the Γ2 antiferromagnetic phase was deduced to be 3.4μ B /Mn at 2.5 K. The magnetic moment of the C -type antiferromagnetic phase was found to be 1.2μ B /Mn at 2.5 K. A theoretical model describing the magnetization as a function of crystal structure and temperature, based on the Monte Carlo simulation is presented. The internal energy was calculated based on the Ising model, a crucial part of the methodology . The magnetization behavior exhibits a first-order phase transition at low H while a second-order phase transition at high H . Theoretical calculations not only confirmed but also validated the experimental results and their interpretation, providing a solid foundation for the study.Please confirm if the author names are presented accurately and in the correct sequence (given name, middle name/initial, family name). Author 1 Given name: [specify authors given name] Last name [specify authors last name]. Also, kindly confirm the details in the metadata are correct.Ok Materials science ; Neutron diffraction ; Diffraction ; Order (exchange) ; Nuclear magnetic resonance ; Condensed matter physics ; Optics ; Physics ; Business Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Yang Li | Chang Liu | Xin Gao | Guohua Wang
Source: Bioinformatics (article, 2025-08-21)
Field: Chemistry — Physical and Theoretical Chemistry

MolPrompt: improving multi-modal molecular pre-training with knowledge prompts The source code of MolPrompt is available at: https://github.com/catly/MolPrompt. Training (meteorology) ; Computer science ; Modal ; Training set ; Artificial intelligence ; Machine learning ; Geography ; Chemistry Various Chemistry Research Topics ; Wikis in Education and Collaboration