jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Taha Mehany | J.M. González-Sáiz | C. Pizarro
Source: Foods (article, 2025-06-20)
Field: Chemistry — Analytical Chemistry

The Quality Prediction of Olive and Sunflower Oils Using NIR Spectroscopy and Chemometrics: A Sustainable Approach This study presents a novel approach combining near-infrared (NIR) spectroscopy with multivariate calibration to develop simplified yet robust regression models for evaluating the quality of various edible oils. Using a reduced number of NIR wavelengths selected via the stepwise decorrelation method (SELECT) and ordinary least squares (OLS) regression, the models quantify pigments (carotenoids and chlorophyll), antioxidant activity, and key sensory attributes (rancid, fruity green, fruity ripe, bitter, and pungent) in nine extra virgin olive oil (EVOO) varieties. The dataset also includes low-quality olive oils (e.g., refined and pomace oils, supplemented or not with hydroxytyrosol) and sunflower oils, both before and after deep-frying. SELECT improves model performance by identifying key wavelengths-up to 30 out of 700-and achieves high correlation coefficients (R = 0.86-0.96) with low standard errors. The number of latent variables ranges from 26 to 30, demonstrating adaptability to different oil properties. The best models yield low leave-one-out (LOO) prediction errors, confirming their accuracy (e.g., 1.36 mg/kg for carotenoids and 0.88 for rancidity). These results demonstrate that SELECT-OLS regression combined with NIR spectroscopy provides a fast, cost-effective, and reliable method for assessing oil quality under diverse processing conditions, including deep-frying, making it highly suitable for quality control in the edible oils industry. Chemometrics ; Olive oil ; Sunflower ; Quality (philosophy) ; Food science ; Chemistry ; Biology ; Chromatography ; Agronomy ; Physics Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Timo Joas | Florian Ferlemann | Roberto Sailer | Philipp J. Vetter | Jingfu Zhang | Ressa S. Said | Tokuyuki Teraji | Shinobu Onoda | Tommaso Calarco | Genko T. Genov | Matthias M. Müller | Fedor Jelezko
Source: Physical Review X (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

High-Fidelity Electron Spin Gates for Scaling Diamond Quantum Registers Diamond is a promising platform for quantum information processing as it can host highly coherent qubits that could allow for the construction of large quantum registers. A prerequisite for such devices is a coherent interaction between nitrogen-vacancy (NV) electron spins enabling scalable entanglement. Entanglement between dipolar-coupled NV spin pairs has been demonstrated but with a limited fidelity, and its error sources have not been characterized. Here, we design and implement a robust two-qubit gate between NV electron spins in diamond and quantify the influence of multiple error sources on the gate performance. Experimentally, we demonstrate a record gate fidelity of <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mrow><a:msub><a:mrow><a:mi>F</a:mi></a:mrow><a:mrow><a:mn>2</a:mn><a:mi mathvariant="normal">q</a:mi></a:mrow></a:msub><a:mo>=</a:mo><a:mo stretchy="false">(</a:mo><a:mn>96.0</a:mn><a:mo>±</a:mo><a:mn>2.5</a:mn><a:mo stretchy="false">)</a:mo><a:mi>%</a:mi></a:mrow></a:math> under ambient conditions. Our identification of the dominant errors paves the way towards NV-NV gates beyond the error correction threshold. Scaling ; Diamond ; Electron ; Physics ; Spin (aerodynamics) ; Quantum computer ; High fidelity ; Qubit ; Quantum ; Condensed matter physics ; Quantum mechanics ; Materials science Diamond and Carbon-based Materials Research ; Semiconductor materials and devices ; Quantum and electron transport phenomena
Authors: Priscila Goes Camargo | Ramon B. da Silva | Aline Araújo Zuma | Simon J. Garden | Magaly Girão Albuquerque | Carlos Rangel Rodrigues | Camilo Henrique da Silva Lima
Source: Scientific Reports (article, 2025-02-19)
Field: Materials Science — Materials Chemistry

In silico evaluation of N-aryl-1,10-phenanthroline-2-amines as potential inhibitors of T. cruzi GP63 zinc-metalloprotease by docking and molecular dynamics simulations Based on the in vitro trypanocidal efficacy of previously synthesized N-aryl-1,10-phenanthroline-2-amines (Phen1-20) (aryl = R-phenyl, 1- or 2-naphthyl), we explored the potential interactions of these derivatives as ligands of our comparative model of T. cruzi GP63 (TcGP63). This surface metalloprotease plays a crucial role in parasite adhesion to host cells and aids in cell invasion during T. cruzi infection in Chagas disease. Ligand-protein consensus docking simulations using four GOLD scoring functions revealed that N-(R-phenyl) derivatives (R = CH<sub>3</sub>, OCH<sub>3</sub>, CF<sub>3</sub>, CN, NO<sub>2</sub>, F, Cl, and Br) presented poses with higher fitness scores than the N-naphthyl ones, with the six para-substituted derivatives (Phen4, p-CH<sub>3</sub>; Phen7, p-OCH<sub>3</sub>; Phen10, p-CN; Phen14, p-F; Phen17, p-Cl; and Phen18, p-Br) being more favorable than the ortho or meta ones. Subsequent aqueous molecular dynamics simulation (GROMACS package, CHARMM36 force field, and TIP3P water model) of the ligand-protein complexes for these six top-ranking compounds showed persistent interactions within the TcGP63 active site, primarily through coordination with Zn(II)-cofactor, and H-bonding with catalytic Glu221 and zinc-binding His224. RMSD and RMSF analyses confirmed the stability of these interactions, particularly for compounds with electron-withdrawing groups by inductive effect as R-substituents, such as p-OCH<sub>3</sub> (Phen7) and p-CN (Phen10). Binding free energy calculations by the linear interaction energy (LIE) approach corroborated the favorable interactions observed in simulations, highlighting Phen7 and Phen10 as the most promising candidates. This study underscores the potential of N-phenyl-1,10-phenanthroline-2-amines as putative inhibitors targeting the T. cruzi GP63 enzyme. In silico ; Metalloproteinase ; Chemistry ; Phenanthroline ; Zinc ; Molecular dynamics ; Matrix metalloproteinase ; Docking (animal) ; Biochemistry ; Computational biology ; Biology ; Medicine ; Gene ; Computational chemistry ; Organic chemistry Enzyme Structure and Function ; Peptidase Inhibition and Analysis ; Biochemical and Molecular Research
Authors: Meng Zhang | Shuqi Tang | Chenjie Lin | Zichao Lin | Liping Zhang | Wei Dong | Nan Zhong
Source: Plants (article, 2025-02-27)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging and Machine Learning for Diagnosing Rice Bacterial Blight Symptoms Caused by Xanthomonas oryzae pv. oryzae, Pantoea ananatis and Enterobacter asburiae In rice, infections caused by <i>Pantoea ananatis</i> or <i>Enterobacter asburiae</i> closely resemble the bacterial blight induced by <i>Xanthomonas oryzae</i> pv. <i>oryzae</i>, yet they differ in drug resistance and management strategies. This study explores the potential of combining hyperspectral imaging (HSI) with machine learning for the rapid and accurate detection of rice bacterial blight symptoms caused by various pathogens. One-dimensional convolutional neural networks (1DCNNs) were employed to construct a classification model, integrating various spectral preprocessing techniques and feature selection algorithms for comparison. To enhance model robustness and mitigate overfitting due to limited spectral samples, generative adversarial networks (GANs) were utilized to augment the dataset. The results indicated that the 1DCNN model, after feature selection using uninformative variable elimination (UVE), achieved an accuracy of 86.11% and an F1 score of 0.8625 on the five-class dataset. However, the dominance of <i>Pantoea ananatis</i> in mixed bacterial samples negatively impacted classification performance. After removing mixed-infection samples, the model attained an accuracy of 97.06% and an F1 score of 0.9703 on the four-class dataset, demonstrating high classification accuracy across different pathogen-induced infections. Key spectral bands were identified at 420-490 nm, 610-670 nm, 780-850 nm, and 910-940 nm, facilitating pathogen differentiation. This study presents a precise, non-destructive approach to plant disease detection, offering valuable insights into disease prevention and management in precision agriculture. Xanthomonas oryzae ; Hyperspectral imaging ; Xanthomonas oryzae pv. oryzae ; Pantoea ; Artificial intelligence ; Xanthomonas ; Multispectral image ; Biology ; Bacterial blight ; Enterobacter ; Pattern recognition (psychology) ; Computer science ; Pathogen ; Microbiology ; 16S ribosomal RNA ; Bacteria ; Escherichia coli Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Plant Pathogenic Bacteria Studies
Authors: Bahar Demircan | David Julian McClements | Y. Sedat Velioğlu
Source: Foods (article, 2025-03-20)
Field: Materials Science — Biomaterials

Next-Generation Edible Packaging: Development of Water-Soluble, Oil-Resistant, and Antioxidant-Loaded Pouches for Use in Noodle Sauces The development of sustainable biodegradable packaging materials is essential for enhancing food quality and shelf life while reducing plastic waste. This study explored polymer-based monolayer, composite, and bilayer films to produce water-soluble, oil-proof pouches. Single-serving seasoning oil pouches were prepared from bilayer films with polyvinyl alcohol (PVA) as the inner and sodium alginate (SA) as the outer layer. The PVA/SA films exhibited excellent UV protection, low oil permeability (0.18 × 10<sup>-6</sup> g·mm/mm<sup>2</sup>·day), hydrophilic surface (water contact angle < 90°), and rapid solubility in hot water (87 ± 2 °C). Incorporating curcumin, a natural antioxidant, into PVA/SA films (Cur-PVA/SA) improved thermal stability, reduced light transmittance, and decreased water vapor permeability (0.28 × 10<sup>-10</sup> g/m·Pa·s). Curcumin release followed a biphasic diffusion model, with 94.8% released at 96 h (diffusion coefficient: 1.30 × 10<sup>-11</sup> m<sup>2</sup>/s), ensuring prolonged antioxidant activity. The Cur-PVA/SA pouches delayed lipid oxidation more effectively, with peroxide values of 6.48 and 10.35 meq/kg after 45 days at 35 °C, respectively. The Q<sub>10</sub> model, which is commonly used to predict the shelf life of oils based on temperature-dependent oxidation rates, estimated that the oil packaged in Cur-PVA/SA pouches would remain stable for 12 months at 23 °C. This represents a 37% longer shelf life compared to oil packaged in PVA/SA pouches without curcumin. Cur-PVA/SA pouches also reduced noodle moisture migration, limiting weight loss to 2.73% over 14 days compared to 5.80% in controls. These findings highlight their potential as eco-friendly active packaging solutions. Chemistry ; Shelf life ; Polyvinyl alcohol ; Food science ; Antioxidant ; Sunflower oil ; Contact angle ; Food packaging ; Solubility ; Lipid oxidation ; Chemical engineering ; Materials science ; Organic chemistry ; Composite material Nanocomposite Films for Food Packaging ; Electrospun Nanofibers in Biomedical Applications ; Postharvest Quality and Shelf Life Management
Authors: Abdelrahman Hussein | Jukka Kömi | Vahid Javaheri
Source: International Journal of Plasticity (article, 2025-07-08)
Field: Materials Science — Metals and Alloys

A fully kinetic model for hydrogen transport near a blunting crack tip The kinetics of hydrogen diffusion and trapping play a major role in hydrogen embrittlement in metals. Under mechanical loading, hydrogen is driven by hydrostatic stress and accumulates at dislocations due to their affinity for hydrogen. However, most stress-diffusion models rely on Oriani’s local equilibrium assumption, which treats hydrogen buildup at dislocations as an instantaneous process. As a result, these models inherently fail to describe the loading rate sensitivity observed in experiments. To overcome this limitation, we propose a fully kinetic formulation in which hydrogen-dislocation interactions are modeled as a diffusive flux driven by the spatial gradient of the normalized dislocation density. The Kocks–Mecking–Estrin equation is used for the evolution of dislocation density coupled with Taylor hardening model. In contrast to classical models, our formulation solves for the total hydrogen concentration as a single species, thereby removing the need to artificially partition hydrogen into lattice and trapped species. The results show that slower loading rates lead to greater hydrogen accumulation at the crack tip. Additionally, pipe diffusion is naturally incorporated by allowing the local diffusivity to vary as a function of dislocation density. We also demonstrate that correct boundary conditions require prescribing equilibrium concentration that account for both stress and dislocation effects, ensuring chemical potential continuity with the far-field lattice. This work provides a robust and extensible framework for modeling hydrogen delayed fracture. • New fully kinetic model for hydrogen-dislocation interactions is presented. • Taylor hardening is based on dislocation density evolution. • The new model captures the effect of strain rate on total hydrogen accumulation. • Dislocation pipe diffusion is modeled on a continuum scale. • Equilibrium boundary concentration ensured continuity of chemical potential. Materials science ; Kinetic energy ; Hydrogen ; Mechanics ; Forensic engineering ; Composite material ; Classical mechanics ; Engineering ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties ; Material Properties and Failure Mechanisms
Authors: Junjun Zhang | Qin Zhou | Roujia Zhang | Jianing Zhang | Xiaowei Huang | Lidan Zhang | Tingting Shen | Jiyong Shi | Xiaobo Zou
Source: Comprehensive Reviews in Food Science and Food Safety (review, 2025-10-15)
Field: Materials Science — Biomaterials

Advances in Controlled‐Release Packaging for Food Applications Controlled-release packaging (CRP) represents a frontier in food preservation, enabling the targeted and sustained delivery of active agents to extend shelf life, enhance food safety, and reduce waste. Diverging from previous efforts, this review provides a critical examination of fundamental release mechanisms (diffusion, swelling, and biodegradation), emphasizing release kinetics and their links to functional outcomes in real foods, an aspect often overlooked. Recent breakthroughs in stimuli-responsive packaging materials, such as temperature, pH, humidity, enzyme, and externally triggered (light, electric, and magnetic) systems, are systematically summarized. Special attention is given to design strategies, smart sensing integration, and mathematical modeling of release behavior. Furthermore, this review uniquely bridges the gap between laboratory research and industrial implementation by addressing translational challenges, including regulatory hurdles, environmental sustainability, and consumer acceptance. By combining a mechanism-driven perspective with a sustainability framework, this work offers original insights and outlines future research directions to accelerate the development of intelligent, eco-friendly, and industry-ready CRP technologies. Sustainability ; Active packaging ; Perspective (graphical) ; Food packaging ; Lead (geology) ; Work (physics) biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Advanced Sensor and Energy Harvesting Materials
Authors: Sameera Sh. Mohammed Ameen | Dilsouz D. Hassan | Dlzhar S. Mohammed | Khalid M. Omer | Dunya A. Latif | Yousif O. Mohammad
Source: Materials Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Natural-based chalcopyrite nanoparticles as high-performance mineral adsorbents for organic dye removal in water Sustainable and natural-based materials with high stability and efficiency for water pollutant removal are vital for advancing sustainable water treatment technologies. Chalcopyrite ; Natural mineral ; Adsorption ; Organic dye ; Mineral ; Nanoparticle ; Chemical engineering ; Natural organic matter ; Natural (archaeology) ; Water treatment ; Chemistry ; Environmental science ; Mineralogy ; Environmental engineering ; Organic chemistry ; Geology ; Copper Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications ; Extraction and Separation Processes
Authors: Mohd. Samar Ansari | Laura Principato | Luigi De Nardo | Carlo Punta
Source: Food Control (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Nanomaterials in food packaging: An overview of regulatory frameworks and migration assessment Nanotechnologies hold significant promise for supporting the design of advanced food packaging materials with tunable properties. However, this potential is limited by an important knowledge gap about the migration of nanoparticles from the packaging material into food. So far, accurately measuring specific migration remains a major challenge. Current analytical methods mainly focus on inorganic systems such as metal and metal oxide nanomaterials. In contrast, the migration of organic nanomaterials is usually assessed through broad, non-specific overall migration measurements, which do not provide key data on the transfer of the nano-objects themselves. This review critically addresses this gap by: (1) systematically examining the migration behavior of inorganic, organic, and hybrid nanomaterials in food packaging; (2) evaluating the strengths and limitations of current analytical techniques for their detection and measurement; and (3) analyzing regulatory frameworks. The findings of this work highlight the existing analytical techniques as insufficient for tracking the specific migration of nanoscale organic materials from food contact materials (FCM). It also emphasizes the urgent need for unified analytical methods, reliable predictive models, and adaptable regulatory oversight to connect innovation with safety in nanotechnology-based food packaging materials. Food packaging ; Food safety ; Risk analysis (engineering) ; Business ; Chemistry ; Food science Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution ; Recycling and Waste Management Techniques
Authors: Xuefeng Liu | Rui Yang | Zhiwu Bie | Fenghua Nie | Yong Fan | Erkan Oterkus | Xiaoqiao He
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Enhanced interfacial thermal transport in diamond nanothread reinforced polymer nanocomposites: insights from atomistic simulations and density functional theory Diamond nanothreads (DNTs), a novel class of nanomaterials that outperform traditional carbon-based nanomaterials, are exceptional reinforcers for advanced polymer composites and hold great promise in various applications of composites. In this atomistic simulation study, the novelty lies in the comprehensive exploration of DNT-polymer interfacial thermal conductance and the identification of methyl functionalization as a superior strategy, with clear implications for designing advanced thermal management composites. It is found that DNTs, derived from surface modifications (<i>i.e.</i> hydrogenation and functionalization) of carbon nanotubes (CNTs) with a chirality of (3, 0), demonstrate significantly enhanced interfacial thermal conductance in nanocomposite systems compared to unmodified CNTs. In particular, the incorporation of DNT_C-CH<sub>3</sub> achieves the highest interfacial thermal conductance of 0.115 GW m<sup>-2</sup> K<sup>-1</sup>, signifying a 140% improvement over CNTs. Through analyzing the phonon density of states (PDOS) of different reinforcements and a paraffin wax matrix, it is revealed that the low-frequency (0-70 THz) phonons dominate the interfacial thermal conductance due to their more significant contribution compared to the high-frequency (70-120 THz) phonons. Among all interfacial material combinations, DNT_C-CH<sub>3</sub>/paraffin wax exhibits the best matching in terms of the PDOS overlap, the PDOS peak intensity and the PDOS peak position in the low-frequency regime, which facilitates the most effective phonon transport across the interface and thereby leads to significant enhancement in interfacial thermal conductance. Furthermore, density functional theory (DFT) calculations uncover the optimal molecular electrostatic potential distribution and the highest binding energy of DNT_C-CH<sub>3</sub>/paraffin wax molecular structures, indicating excellent interfacial compatibility and strong adhesion between the reinforcement and the matrix material, which plays an important role in enhancing the interfacial thermal conductance. The findings of this study not only deepen the understanding of the physical mechanisms governing interfacial thermal conductance but also highlight the great potential of DNT reinforced composites in advanced thermal management applications. Density functional theory ; Materials science ; Diamond ; Polymer ; Nanocomposite ; Molecular dynamics ; Thermal ; Polymer nanocomposite ; Chemical physics ; Nanotechnology ; Composite material ; Thermodynamics ; Computational chemistry ; Chemistry ; Physics Thermal properties of materials ; Polymer Nanocomposites and Properties ; Tribology and Wear Analysis
Authors: Bingjie Gao | Yong‐Kuan Gong | Zhe Zhang | Qinghua Liu | Congcong Yin | Mingjie Wei | Yong Wang
Source: Angewandte Chemie International Edition (article, 2025-05-07)
Field: Materials Science — Materials Chemistry

Turing‐Structured Covalent Organic Framework Membranes for Fast and Precise Peptide Separations Turing structures have emerged as promising features for separation membranes, enabling significantly enhanced water permeation due to their ultra-permeable internal cavities. So far, Turing structures are constrained by the highly cross-linked and heterogeneous porosities, impeding them from the application of molecular separations requiring loose but regular pore structures. This work reports a covalent organic frameworks (COFs) membrane with nanoscale striped Turing structures for fast and precise molecular separations. Porous and hydrophilic modulation layers based on metal-polyphenol chemistry are constructed on polymeric substrates, which are capable of enhancing the uptake and controlled release of the activator of amines during synthesis. The appropriately reduced diffusion rate triggers the phenomenon of "local activation and lateral inhibition" arising from thermodynamic instability, creating Turing structures with externally striped and internally cavitated architectures. The Turing-type COF membranes exhibit a water permeance of 45.0 L m<sup>-2</sup> h<sup>-1</sup> bar<sup>-1</sup>, which is approximately 13 times greater than the non-Turing membranes, and an ultrahigh selectivity of up to 638 for two model peptides. This work demonstrates the feasibility that Turing structures with ultra-permeable internal cavities can be created in COF membranes and underscores their superiority in molecular separations, including but not limited to high-value pharmaceuticals. Membrane ; Turing ; Covalent bond ; Permeation ; Permeance ; Chemistry ; Materials science ; Nanotechnology ; Chemical physics ; Chemical engineering ; Computer science ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Shubhajit Sarkhel | Samandeep Kaur | Rahul K. Das | Aditi Sharma | Ankan Kheto | Debapam Saha | Yogesh Kumar
Source: Sustainable Food Technology (article, 2025-12-16)
Field: Materials Science — Biomaterials

Antimicrobial active packaging with biopolymers and natural extracts: sustainable solutions and technological challenges The growing demand for sustainable food packaging solutions has increased research into antimicrobial active packaging systems based on biodegradable biopolymers and natural extracts. Food packaging ; Active packaging ; Antimicrobial ; Natural (archaeology) ; Natural polymers ; Food products ; Food industry ; Food processing Nanocomposite Films for Food Packaging ; Plant-Derived Bioactive Compounds ; biodegradable polymer synthesis and properties