jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Elisa Verna | Alberto Piovano | Maurizio Galetto
Source: Discover Food (article, 2025-12-24)
Field: Chemistry — Analytical Chemistry

Machine vision techniques for quality control in the wine industry The wine industry is undergoing a significant digital transformation with the integration of Machine Vision Systems (MVS) for automated, precise quality control across various production stages. Despite increasing interest in MVS applications, the literature lacks a comprehensive synthesis of how these technologies are integrated throughout the winemaking process. This systematic review addresses this gap by categorizing MVS applications according to their technological approach - Stereo Vision (SV), Remote Sensing (RS), Hyperspectral Imaging (HSI), X-ray Imaging (XRI), Thermal Imaging (TI), and Magnetic Resonance Imaging (MRI) - and mapping their deployment across distinct phases of wine production. A total of 77 studies published between 2013 and 2025 were selected based on PRISMA guidelines and clearly defined inclusion criteria. The findings reveal significant advances in vineyard monitoring, grape sorting, fermentation tracking, and bottling inspection, with MVS technologies enhancing operational efficiency, sustainability, and precision in quality assessment. Nonetheless, challenges persist, particularly in mid-stage processes such as crushing and filtration, and in transitioning laboratory innovations to industrial scales due to economic and infrastructural constraints. This review not only consolidates current knowledge but also outlines critical research gaps and future directions for the integration of MVS within a broader framework of smart and sustainable viticulture. The results are intended to inform researchers, technology developers, and policymakers engaged in the digital transformation of the agri-food sector. Bottling line ; Quality (philosophy) ; Machine vision ; Winemaking ; Hyperspectral imaging ; Control (management) ; Wine ; Digital transformation Spectroscopy and Chemometric Analyses ; Horticultural and Viticultural Research ; Fermentation and Sensory Analysis
Authors: Irfan Liaquat | Yongqiang Qiao | Qilong Gao
Source: Rare Metals (article, 2025-12-26)
Field: Materials Science — Materials Chemistry

Multifunctionality of Magnetic La(Fe, Si/Al) <sub>13</sub> ‐Based Materials: Negative Thermal Expansion and Magnetocaloric Effect ABSTRACT In recent years, the field of magnetic materials has witnessed a paradigm shift from single‐function applications to multifunctional integration, driven by the growing demand for smart materials in advanced technologies. Among various magnetic systems, La(Fe, Si/Al) 13 ‐series materials have emerged as particularly promising candidates due to their extraordinary spin–lattice coupling effects. These materials exhibit remarkable negative thermal expansion (NTE) behavior and giant magnetocaloric effects (MCE) when subjected to a change in temperature and magnetic field, effectively addressing device cracking caused by the coefficient of thermal expansion mismatch and enabling efficient and eco‐friendly magnetic refrigeration, thereby demonstrating exceptional multifunctional properties. This comprehensive review focuses on La(Fe, Si/Al) 13 ‐based materials, systematically examining the influences of different structure‐stabilizing elements, chemical substitutions at La and Fe sites, and interstitial ion insertion on their crystal structure, electronic structure, and magnetic configuration. It further elucidates the critical role of spin–lattice coupling in the controllable regulation of magnetovolume effect (MVE) and MCE. The present review not only contributes to optimizing NTE and MCE in La(Fe, Si/Al) 13 ‐based materials but also provides theoretical guidance for developing novel multifunctional materials. Magnetic refrigeration ; Thermal expansion ; Negative thermal expansion ; Coupling (piping) ; Thermal ; Magnetic field Thermal Expansion and Ionic Conductivity ; Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations
Authors: Julian Sutaria | Cristian Staii
Source: Molecules (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Quantum Transport and Molecular Sensing in Reduced Graphene Oxide Measured with Scanning Probe Microscopy We report combined scanning probe microscopy and electrical measurements to investigate local electronic transport in reduced graphene oxide (rGO) devices. We demonstrate that quantum transport in these materials can be significantly tuned by the electrostatic potential applied with a conducting atomic force microscope (AFM) tip. Scanning gate microscopy (SGM) reveals a clear p-type response in which local gating modulates the source-drain current, while scanning impedance microscopy (SIM) indicates corresponding shifts of the Fermi level under different gating conditions. The observed transport behavior arises from the combined effects of AFM tip-induced Fermi-level shifts and defect-mediated scattering. These results show that resonant scattering associated with impurities or structural defects plays a central role and highlight the strong influence of local electrostatic potentials on rGO conduction. Consistent with this electrostatic control, the device also exhibits chemical gating and sensing: during exposure to electron-withdrawing molecules (acetone), the source-drain current increases reversibly and returns to baseline upon purging with air. Repeated cycles over 15 min show reproducible amplitudes and recovery. Using a simple transport model, we estimate an increase of about 40% in carrier density during exposure, consistent with p-type doping by electron-accepting analytes. These findings link nanoscale electrostatic control to macroscopic sensing performance, advancing the understanding of charge transport in rGO and underscoring its promise for nanoscale electronics, flexible chemical sensors, and tunable optoelectronic devices. Graphene ; Scanning probe microscopy ; Scanning gate microscopy ; Gating ; Nanoscopic scale ; Oxide ; Conductance ; Electrostatic force microscope ; Microscopy ; Conductive atomic force microscopy Graphene research and applications ; Surface and Thin Film Phenomena ; Molecular Junctions and Nanostructures
Authors: Olajumoke D. Fagbemi | Oluwatoyin J. Gbadeyan | Jerome E. Andrew | Bruce Sithole
Source: International Journal of Polymer Science (article, 2025-01-01)
Field: Materials Science — Biomaterials

Effect of Freeze‐Dried Cellulose Nanocrystals on the Morphological and Thermal Properties of Polyvinyl Alcohol Bioplastic Films This study investigates the influence of incorporating freeze‐dried cellulose nanocrystals (CNCs) on the morphological and thermal properties of polyvinyl alcohol (PVOH) biofilm. The CNC‐reinforced PVOH films were developed using solvent casting techniques. The thermal stability and material degradation, functional groups, crystallinity, textural characteristics, and microstructure properties of PVOH reinforced with different concentrations of CNC (0.1, 0.3, 0.5, 0.7, and 1 wt%) were analyzed. An increase in thermal stability of bioplastic films corresponded with an increase in CNC loading and biofilm, with 1 wt% exhibiting the supreme properties, which was over 68% higher than pure PVOH’s thermal property. The crystalline index (CI) of the CNC and the biofilms ranges between 67.59% and 83.37%, respectively, with the highest CI found in the biofilms that contain 1% CNC. Scanning electron microscopy (SEM) images showed homogeneous dispersion of CNC in the PVOH/CNC matrix and indicated good compatibility between the filler and the polymeric blend matrix. The textural analysis of the bioplastic film image shows equal value for all the specified orientations and distances; the results range between 0.0007 and 0.0858, with the highest correlation seen at angle 45° and the lowest at angle 135°, which is related to the biofilm image and homogeneity. The most prominent FTIR peak suggests an interaction between carbon single‐bonded oxygen stretching and single‐bonded hydroxyl bending in carboxylic acids, the primary functional group of the developed bioplastic film. The result follows x‐ray diffraction patterns and DTG data analysis. The improved properties of developed biofilm suggest a material for drug delivery and food packaging. Polyvinyl alcohol ; Thermal stability ; Bioplastic ; Scanning electron microscope ; Microstructure ; Fourier transform infrared spectroscopy ; Miscibility ; Thermal analysis ; Vinyl alcohol Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Polymer Science and PVC
Authors: Francesco Belli | Eva Zurek | Ion Errea
Source: ArXiv.org (preprint, 2025-01-24)
Field: Materials Science — Materials Chemistry

A chemical bonding based descriptor for predicting the impact of quantum nuclear and anharmonic effects on hydrogen-based superconductors Quantum nuclear effects (QNEs) can significantly alter a material's crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. However, predicting a priori whether these effects will enhance or suppress superconductivity, or destabilize a structure, remains a grand challenge. Herein, we address this unresolved problem by introducing a descriptor, based upon the integrated crystal orbital bonding index (iCOBI), to predict the influence of QNEs on a crystal lattice's dynamic stability, phonon spectra and superconducting properties. We find that structures with atoms in symmetric chemical bonding environments exhibit greater resilience to structural perturbations induced by QNEs, while those with atoms in asymmetric bonding environments are more susceptible to structural alterations, resulting in enhanced superconducting critical temperatures. Anharmonicity ; Superconductivity ; Quantum chemical ; Hydrogen ; Quantum ; Hydrogen bond ; Physics ; Materials science ; Condensed matter physics ; Quantum mechanics ; Molecule Machine Learning in Materials Science
Authors: Artem Moskalev | Mangal Prakash | Junjie Xu | Tianyu Cui | Rui Liao | Tommaso Mansi
Source: ArXiv.org (preprint, 2025-05-28)
Field: Materials Science — Materials Chemistry

Geometric Hyena Networks for Large-scale Equivariant Learning Processing global geometric context while preserving equivariance is crucial when modeling biological, chemical, and physical systems. Yet, this is challenging due to the computational demands of equivariance and global context at scale. Standard methods such as equivariant self-attention suffer from quadratic complexity, while local methods such as distance-based message passing sacrifice global information. Inspired by the recent success of state-space and long-convolutional models, we introduce Geometric Hyena, the first equivariant long-convolutional model for geometric systems. Geometric Hyena captures global geometric context at sub-quadratic complexity while maintaining equivariance to rotations and translations. Evaluated on all-atom property prediction of large RNA molecules and full protein molecular dynamics, Geometric Hyena outperforms existing equivariant models while requiring significantly less memory and compute that equivariant self-attention. Notably, our model processes the geometric context of 30k tokens 20x faster than the equivariant transformer and allows 72x longer context within the same budget. Equivariant map ; Context (archaeology) ; Geometric modeling ; Quadratic equation ; Geometric shape ; Geometric design ; Context model Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced Graph Neural Networks
Authors: Shengwei Zeng | Noman Shakoor | Yukui Rui
Source: Nanomaterials (review, 2025-11-22)
Field: Materials Science — Materials Chemistry

Nanotechnology and Agricultural Sustainability: A Review Nanotechnology plays a crucial role in promoting precision agriculture and environmental management. This review integrates the latest advances in nanotechnology in the fields of pollution detection, agrochemicals, and stress resistance, and quantifies the significant enhancements brought by nanomaterials (NMs). NMs used in biosensors enable highly sensitive, low detection limit, and highly accurate detection of environmental pollution, plant growth status, and soil conditions, while achieving precise drug delivery and reducing environmental pollution. Furthermore, NMs can be combined with agrochemicals or directly act on plants to promote growth, reduce pests and diseases, and enhance stress resistance by altering plant physiological processes and microbial functions. This review focuses on the application value of nanotechnology in detection, smart chemicals, and stress resistance, and analyzes current challenges and risks in technology, biosafety, regulatory challenges, and scalability. Finally, it points out future directions for utilizing nanotechnology to advance smart agriculture, precision agriculture, and green bio-industrialization. Agrochemical ; Applications of nanotechnology ; Agriculture ; Environmental pollution ; Precision agriculture ; Environmental stress Nanoparticles: synthesis and applications ; Biosensors and Analytical Detection ; Carbon and Quantum Dots Applications
Authors: Wallace Cordeiro de Morais | Gustavo Henrique Oliveira Costa | Vinícius Leal Pitcella | João Victor Vanolli Protti | Carolina Paula de Souza Moreira | José Eduardo Gonçalves | Susana Johann | Renata Barbosa de Oliveira
Source: Preprints.org (preprint, 2025-01-07)
Field: Chemistry — Organic Chemistry

Novel 2-Thiazolylhydrazone with Druggable Properties for Antifungal Application Fungal infections have become a growing concern in healthcare, particularly in immuno-compromised individuals, with species like Candida, Cryptococcus, and Sporothrix pos-ing significant challenges due to rising resistance and limited treatment options. In re-sponse, novel antifungal agents are being explored, including thiazolyl hydrazones. This study focuses on the development of a novel thiazolylhydrazone derivative, RW3. RW3 was synthesized to improve water solubility and pharmacokinetic properties. The com-pound demonstrated a broad antifungal spectrum, particularly effective against Crypto-coccus neoformans and Candida auris, with minimal irritant potential and low cytotoxi-city. RW3 showed favorable solubility and high intestinal permeability, indicating poten-tial for oral administration. The results suggest RW3 as a promising lead for further de-velopment as a therapeutic agent for systemic fungal infections. These findings under-score the importance of optimizing drug properties to enhance efficacy and safety profiles, opening the path for the development of innovative antifungal treatments. Druggability ; Antifungal ; Computational biology ; Computer science ; Biology ; Medicine ; Microbiology ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Evan M. Clarke | Hunter B. Henderson | Eric S. Elton | Tian T. Li | Logan D. Winston | Isabel R. Crystal | Olivia G. Long | Sharee Harris | Ryan L. Stillwell | Jason R. Jeffries | Joshua D. Kuntz | Kevin Huang
Source: Applied Sciences (article, 2025-06-07)
Field: Materials Science — Materials Chemistry

Investigation of In Situ and Ex Situ Passivation of Pyrophoric Uranium–Niobium Alloy Powder This work evaluates the effectiveness of in situ and ex situ passivation methods for mitigating the pyrophoricity of uranium–6 wt.% niobium spherical powders produced via the hydride–dehydride process coupled with plasma spheroidization. Oxide layer thickness was characterized using STEM/EDX, and pyrophoricity was assessed by a UN-recommended test method, which involves directly dropping the powders in the air. In situ passivation, performed by introducing flowing oxygen during spheroidization, produced oxide layers ranging from tens to hundreds of nanometers but resulted in inconsistent pyrophoricity mitigation at lower oxygen flow rates. Ex situ passivation, achieved by slow oxygen exposure over several months, formed uniform oxide layers of approximately 20 nm and consistently mitigated pyrophoricity. Despite requiring higher bulk oxygen content, in situ passivation enables faster processing and control of oxygen, while ex situ passivation achieves superior oxide uniformity with lower oxygen incorporation. These findings highlight the trade-offs between passivation methods and provide a foundation for improving the safety and scalability of reactive metal powder production. In situ ; Metallurgy ; Materials science ; Passivation ; Niobium ; Alloy ; Uranium ; Chemistry ; Nanotechnology ; Layer (electronics) Nuclear Materials and Properties ; Nuclear materials and radiation effects ; Radioactive element chemistry and processing
Authors: Bernadette‐Emőke Teleky | Silvia Amalia Nemes | Diana Plamada | Laura Mitrea | Călina Ciont | Mădălina Lorena Medeleanu | Mădălina‐P. Plosca | Bianca Obreja | Răzvan Odocheanu | Loredana Leopold | Lucian Barbu–Tudoran | Floricuța Ranga | Dan Cristian Vodnar
Source: Food Science & Nutrition (article, 2025-09-26)
Field: Materials Science — Biomaterials

Biodegradable Active Packaging With Improved Functionality Through <scp>PVA</scp> , Itaconic Acid, Chitosan, Nanoparticles, and Lemon Peel for Sustainable Solutions The growing demand for sustainable and eco-friendly packaging has driven research into developing biodegradable materials with enhanced functionality. This study develops and evaluates biodegradable polyvinyl alcohol (PVA)-based films incorporating itaconic acid (IA), chitosan (Ch), lemon peel extract (Lp), and silver nanoparticles (Np's) for active food packaging applications. In a controlled 11-day storage study at 4°C, when used to coat blueberries, these bioactive films showed reduced weight loss by up to 13.3%, maintained visual quality, and exhibited significantly lower microbial loads (***<i>p</i> < 0.001) compared to uncoated controls. The films exhibited pH-responsive swelling, peaking at pH 9 (92.95% for PVA + Ch) and reduced water vapor permeability (1.6% ± 1.2% for PVA + IA + Np + Lp). Biodegradability tests revealed up to 61.8% degradation in 8 weeks, confirming their environmental benefits. Adding IA and Ch enhanced mechanical strength and moisture resistance, while Lp and Np's provided antioxidant properties, making these films promising alternatives to conventional plastic packaging. This study presents a scalable approach to developing multifunctional, biodegradable films with potential for real-world adoption in sustainable food packaging systems. Biodegradation ; Food packaging ; Polyvinyl alcohol ; Active packaging ; Chitosan ; Itaconic acid Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Dipak Thapa | Yam Bahadur KC | Bishal Pandey | Madhav Prasad Ghimire
Source: Himalayan Physics (article, 2025-12-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular insights into Herniarin: Structural, spectroscopic, electronic and thermodynamic characterization via Density Functional Theory In this study, Herniarin molecule were investigated using Density Functional Theory at the B3LYP/6-311++G(d,p) level. The optimized geometry exhibited energy of -16645.48 eV and a dipole moment of 6.57 Debye, indicating molecular polarity. The calculated bond lengths and angles showed good agreement with experimental data for coumarin analogs. Vibrational analysis confirmed C-H, C-C, C=O, and C-O stretching and bending vibrations within standard ranges. Non-covalent interaction and Reduced Density Gradient analyses revealed steric repulsion and weak van der Waals interactions, with no hydrogen bonding. Electron Localization Function and Localized Orbital Locator mappings showed strong electron localization around hydrogen and oxygen atoms and delocalization within the aromatic ring. Frontier Molecular Orbital analysis yielded HOMO and LUMO energies of -6.46 eV and -2.08 eV, respectively, with an energy gap of 4.38 eV, consistent with the 4.30 eV gap from the Density of States spectrum, confirming molecular stability. Global reactivity descriptors i.e. ionization potential (6.46 eV), electron affinity (2.08 eV), hardness (2.19 eV), and electrophilicity index (4.16 eV) indicated moderate reactivity and chemical stability. Molecular Electrostatic Potential and Electrostatic Potential maps identified oxygen atoms as electron-rich and hydrogen atoms as electron-deficient reactive sites. Mulliken charges analysis showed that all hydrogen atoms carry positive charges, all oxygen atoms carry negative charges, with C3 is the most negatively and C4 is the most positively charge. Thermodynamic parameters i.e. Hom, Som, and Cop,m increased with the rise in temperature (10-500 K), showing strong quadratic correlations (R2 &gt; 0.99), indicated thermal stability and predictable thermodynamic behavior. Density functional theory ; Molecular orbital ; HOMO/LUMO ; van der Waals force ; Ionization energy ; Delocalized electron ; Electron localization function ; Dipole ; Hydrogen ; Fukui function Nonlinear Optical Materials Research ; Synthesis and Characterization of Pyrroles ; Free Radicals and Antioxidants
Authors: Ilham Essaket | Mhammed El Bakkali | Anas El Maliki | Omar Cherkaοui
Source: Data & Metadata (article, 2025-06-10)
Field: Materials Science — Polymers and Plastics

Fuzzy Logic Prediction Model for Mechanical and Absorption Behavior of Treated Woven Sisal Composites The transition towards environmentally friendly and sustainable materials has intensified interest in natural fiber-reinforced composites, with sisal fibers standing out due to their biodegradability and mechanical performance. Despite these advantages, their practical use remained hindered by poor interfacial adhesion and high moisture uptake, largely attributed to their hydrophilic nature and surface impurities.In this study, a dual chemical treatment using sodium hydroxide (NaOH) followed by potassium permanganate (KMnO₄) was applied to three types of woven sisal fabrics (plain, twill, and satin) to enhance fiber–matrix interaction and overall composite properties. Twenty-seven composite variants were produced and evaluated to investigate the influence of weave structure, treatment concentration, and immersion time on tensile strength and water absorption.To capture the intricate relationships between these variables, a fuzzy logic-based predictive model was developed. This model effectively forecasted material behavior, achieving low average absolute errors of 1.77% for tensile strength and 3.46% for water absorption, demonstrating its robustness and value as a tool for process optimization.This study contributed not only to the development of high-performance, bio-based textile composites, but also introduced an intelligent, cost-effective predictive framework capable of reducing experimental demands while guiding sustainable material development. Composite material ; SISAL ; Woven fabric ; Materials science ; Fuzzy logic ; Structural engineering ; Computer science ; Artificial intelligence ; Engineering Natural Fiber Reinforced Composites ; Textile materials and evaluations ; Additive Manufacturing and 3D Printing Technologies