jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rustam I. Arabov | Nikita Rybin | V. A. Demin | Mikhail Polovinkin | Alexander G. Kvashnin | Л. А. Чернозатонский | Alexander V. Shapeev
Source: Applied Surface Science (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

Tuning thermal conductivity and electron–phonon interactions in carbon and boron nitride Moiré diamanes via twist angle manipulation Renormalization ; Boron nitride ; Thermal conductivity ; Phonon ; Band gap ; Anharmonicity ; Electronic band structure Thermal properties of materials ; Machine Learning in Materials Science ; Graphene research and applications
Authors: S. Kanai | Wilson Ombati | Robinson Ndegwa | Jared O. Gwaro
Source: Analytical Science Advances (article, 2025-09-14)
Field: Chemistry — Analytical Chemistry

Application of Raman Spectroscopy Coupled With Chemometrics for the Detection and Quantification of Mancozeb Residues in Collard Green The presence of pesticide residues in food crops poses serious health concerns, necessitating precise, rapid and accessible detection techniques. This study investigates the use of Raman spectroscopy combined with advanced data analysis techniques to detect and quantify Mancozeb residues in collard greens. The primary objective was to evaluate the viability of this approach for accurate pesticide residue monitoring in leafy vegetables. Raman spectral data were collected and preprocessed using a standard normalization technique to reduce spectral noise and enhance signal quality. Dimensionality reduction was achieved through a statistical method that extracted key spectral features and successfully differentiated control from treated samples, explaining a combined variance of 86% across the first two principal components. Graphical score plots revealed clear clustering patterns across various residue concentrations, ranging from 0.01 to 0.5 parts per million, with samples categorized according to regulatory residue limits. To further assess predictive capability, several machine learning models were developed for classification and quantification, including deep learning-based and ensemble-based approaches. Among these, the support vector model achieved the highest classification precision of 95% and demonstrated strong calibration and prediction accuracy. A convolutional neural network achieved 99% training accuracy and 98% testing accuracy, effectively recognizing complex spectral patterns. Statistical validation using analysis of variance confirmed that the observed model differences were significant, supporting the robustness of the selected algorithms. The proposed method accurately quantified Mancozeb residues within the tested range and demonstrated high sensitivity even at low concentration levels. This study highlights the potential of Raman spectroscopy, integrated with computational modelling, as a non-destructive, fast and cost-effective tool for pesticide residue detection in food safety applications. Chemometrics ; Principal component analysis ; Pattern recognition (psychology) ; Support vector machine ; Pesticide residue ; Normalization (sociology) ; Analytical Chemistry (journal) ; Residue (chemistry) ; Calibration Spectroscopy and Chemometric Analyses ; Pesticide Residue Analysis and Safety ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: 高音 Gao Yin | 李阳 Li Yang | 夏创林 Xia Chuanglin | 陈谦 Chen Qian
Source: Laser & Optoelectronics Progress (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

机器学习辅助钙钛矿太阳能电池制备工艺参数优化 近年来，以钙钛矿为材料的太阳能电池效率方面表现突出，吸引了大量研究人员的关注。然而，钙钛矿太阳能电池的制备过程通常依赖传统的试错法进行工艺参数优化，这一过程耗时且效率低下。针对该问题，提出了一种基于机器学习的工艺参数优化策略，结合随机森林、极限梯度回归和自适应提升算法作为基学习器，并通过加权平均集成策略构建了钙钛矿太阳能电池效率预测模型（PCEPM），用于预测不同工艺参数下钙钛矿的电池效率。实验结果表明，PCEPM在钙钛矿太阳能电池效率预测中表现优异（均方根误差为0.620、平均绝对误差为0.469、R2=0.838）。进一步地，通过预测随机生成的工艺参数并选择最佳参数进行实验，最终制备出效率达到23.72%的钙钛矿太阳能电池，有效提升了研发效率。该方法可以有效挖掘工艺参数之间的关系，缩短优化时间，为机器学习在钙钛矿材料研发中的应用提供了一个新的思路。 Computer science Machine Learning in Materials Science ; Machine Learning and ELM ; Perovskite Materials and Applications
Authors: Abbas Al-Bawee | Ziad T. Khodair | Abbas. K. Hussein
Source: International Journal of Nanoelectronics and Materials (IJNeaM) (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Improvement of corrosion resistance of Ti13Nb13Zr alloy using biomedical nanoceramic coatings Metals used for mending fractures or substituting implants due to osteoporosis or injuries need to possess strength, durability, and compatibility with living tissue. For instance, titanium metal exhibits exceptional antibacterial attributes and has brought about enhanced biocompatibility and osseointegration. Titanium-based biominerals may exhibit specific biological functions through their nanoscale coating. The coating process involved electrophoretic deposition and then sintering at 400 °C. The samples were analyzed using XRD, FE-SEM, OCP, and Tafel electrochemical corrosion cell. The treated samples exhibited significantly greater resistance to corrosion compared to their untreated counterparts. The corrosion rate went from 15.13 × 10-5 mmpy for the uncoated sample to 9.564 × 10-6 mmpy for the coated sample by HA70MgO15YSZ15 and then to 4.683 × 10-6 mmpy for the coated sample by HA70MgO15(Al2O3)15 and finally to 2.522 × 10-6 mmpy for the sample coated sample HA55MgO15YSZ15 Al2O315. The coated samples showed an increase in open circuit potential and a significant decrease in contact angle from 73.848° to 4.513°, indicating improved biocompatibility of medical titanium alloys. Nanoceramic ; Corrosion ; Materials science ; Metallurgy ; Alloy ; Ceramic Titanium Alloys Microstructure and Properties ; Surface Treatment and Coatings ; Bone Tissue Engineering Materials
Authors: Hanyi Zhang | Xueqi Xing | Jiangjing Wang | Chen Nie | Yuxin Du | Junying Zhang | Xueyang Shen | Wen Zhou | Matthias Wuttig | Riccardo Mazzarello | Wei Zhang
Source: ArXiv.org (preprint, 2025-12-11)
Field: Materials Science — Materials Chemistry

Atomistic understanding of two-dimensional monatomic phase-change material for non-volatile optical applications Elemental antimony (Sb) is a promising material for phase-change memory, neuromorphic computing and nanophotonic applications, because its compositional simplicity can prevent phase segregation upon extensive programming. Scaling down the film thickness is a necessary step to prolong the lifetime of amorphous Sb, but the optical properties of Sb are also significantly altered as the thickness is reduced to a few nanometers, adding complexity to device optimization. In this work, we aim to provide atomistic understanding of the thickness-dependent optical responses in Sb thin films. As thickness decreases, both the extinction coefficient and optical contrast reduce in the near-infrared spectrum, consistent with previous optical measurements. Such thickness dependence gives rise to a bottom thickness limit of 2 nm in photonic applications, as predicted by coarse-grained device simulations. Further bonding analysis reveals a fundamentally different behavior for amorphous and crystalline Sb upon downscaling, resulting in the reduction of optical contrast. Thin film experiments are also carried out to validate our predictions. The thickness-dependent optical trend is fully demonstrated by our ellipsometric spectroscopy experiments, and the bottom thickness limit of 2 nm is confirmed by structural characterization experiments. Finally, we show that the greatly improved amorphous-phase stability of the 2 nm Sb thin film enables robust and reversible optical switching in a silicon-based waveguide device. Amorphous solid ; Nanophotonics ; Thin film ; Photonics ; Scaling ; Molar absorptivity ; Antimony ; Phase (matter) ; Spectroscopy Phase-change materials and chalcogenides ; Chemical and Physical Properties of Materials ; 2D Materials and Applications
Authors: Paramsinh Zala
Source: Vidhyayana (article, 2025-04-10)
Field: Materials Science — Materials Chemistry

Luminescence: An Overview of Fundamental Principles and Emerging Applications Luminescence, the emission of light from a substance not resulting from heat, encompasses a variety of phenomena including fluorescence, phosphorescence and bioluminescence. This paper provides a comprehensive overview of the fundamental principles governing luminescence, including the underlying photophysical processes and material properties. It explores recent advancements in luminescent materials, such as quantum dots, organic light-emitting diodes (OLEDs) and upconversion nanoparticles and their applications in fields like bioimaging, display technology and energy harvesting. By synthesizing current research, this paper highlights the transformative potential of luminescence in modern science and technology, while addressing challenges and future directions. Variety (cybernetics) ; Phosphorescence ; Photon upconversion ; Transformative learning ; Quantum dot Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; bioluminescence and chemiluminescence research
Authors: Atthaphon Ariyarit | Attasit Wiangkham | Phatthawit Siripaiboonsub | Jittiwat Nithikarnjanatharn | Wannisa Nutkhum | Prasert Aengchuan
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Multi-objective optimization of mechanical properties in PLA/SCG/silane composites using synthetic data and XGBoost Polylactic acid (PLA) composites reinforced with spent coffee grounds (SCG) and modified with a silane coupling agent (VTMS) offer a sustainable alternative for applications requiring biodegradability and enhanced mechanical performance. This study employed a data-driven approach to optimize tensile strength and Shore D hardness by varying the contents of PLA, SCG, and silane. Seventy-five composite samples were fabricated and tested, exhibiting tensile strengths of 26.5-57.9 MPa and hardness values of 77.5-80.8 Shore D. A multi-output XGBoost regression model, trained on 60% of the data and validated on the remaining 40%, achieved strong predictive accuracy (<i>R</i> <sup>2</sup> = 0.884, MSE = 12.64 for tensile strength; <i>R</i> <sup>2</sup> = 0.908, MSE = 0.071 for hardness) after augmentation with 159 synthetic samples generated <i>via</i> jittering, Gaussian noise, and kernel density estimation. Multi-objective optimization using NSGA-II simultaneously maximized both properties, revealing Pareto-optimal compositions dominated by higher PLA and moderate SCG and silane contents. The best formulation (1490 g PLA, 121 g SCG, 20 g silane) achieved 53.33 MPa tensile strength and 80.06 Shore D hardness. The combined XGBoost-NSGA-II framework demonstrates an efficient, data-driven strategy for optimizing bio-composite performance while minimizing experimental effort. Shore durometer ; Ultimate tensile strength ; Polylactic acid ; Composite number ; Kernel (algebra) ; Coupling (piping) Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies
Authors: Jiří Militký | Karel Kupka | Dana Křemenáková | Mohanapriya Venkataraman | Juming Yao | Guocheng Zhu
Source: Scientific Reports (article, 2025-04-12)
Field: Materials Science — Materials Chemistry

Nondestructive quantitative method for evaluation of magnesium hydroxide on surface of coated fabrics from Raman spectra Magnesium-based compounds, such as oxide (MgO) and hydroxide (Mg (OH)<sub>2</sub>), are used in various applications ranging from medicine to electrotechnics. Especially, magnesium hydroxide coatings of textile structures are frequently used as part of flame retardant compositions, antibacterial agents, and surface absorption of far infrared radiation. Numerous analytical techniques exist for evaluating these compounds on material surfaces. The main aim of this article is to propose a novel methodology for the non-destructive quantitative evaluation of Mg (OH)<sub>2</sub> coatings on the surfaces of typical synthetic fibers in low concentrations by analyzing Raman spectra. A regression approach was used to determine the concentration of Mg (OH)<sub>2</sub> based on the assumption of Raman spectra additivity of Mg (OH)2 and the synthetic fiber. A simple modification of the sensor for analyzing Raman spectra was implemented, ensuring accurate positioning along all three axes. This methodology was applied to the analysis of polyester and polyamide textiles with Mg (OH)<sub>2</sub> coatings. Raman spectroscopy ; Magnesium ; Hydroxide ; Materials science ; Analytical Chemistry (journal) ; Inorganic chemistry ; Chemistry ; Metallurgy ; Environmental chemistry ; Optics ; Physics Magnesium Oxide Properties and Applications ; Pigment Synthesis and Properties ; Material Properties and Applications
Authors: Juan Li | Liru Cao | Jian Lin | Sen Lin
Source: Chemistry - A European Journal (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

Single‐Atom Metal Species as A Promoter to Enhance Heterogeneous Catalysis Single-atom catalysts (SACs) have emerged as a focal point of research in the field of heterogeneous catalysis. This paper reviews the progress in the studies of single atoms as promoters in various catalytic reactions, elucidating their distinctive role in comparison to the dominant active sites. We provide a discussion on the application of single-atom promoters (SAP) within host-guest systems in various catalysts, including metal oxide supported catalysts, molybdenum carbide-based catalysts, bimetallic catalysts, and others. The behavior of SAP is diverse. They often promote the formation of oxygen vacancies for oxide support, leading to local site reconstruction that creates specific reaction route. Moreover, they can also precisely modify the electronic structure of hetero-metal atomic or nanoparticle sites, then regulating the adsorption of reactants or intermediates and catalytic performance. Finally, the potential for the development of SAP is outlined, proposing novel approach for the design of SACs with enhanced activity and stability. Catalysis ; Metal ; Atom (system on chip) ; Chemistry ; Biochemistry ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Huaqing Zhang | Yan Xia | Dongfeng Li | Ruibin Hou
Source: Aggregate (article, 2025-10-26)
Field: Chemistry — Spectroscopy

Colorimetric/Fluorescent Dual‐Mode Sensing of Mercury Ions and Solid‐Phase On‐Site Fast Detection Using AIE‐Active Coumarin Derivative TXDS ABSTRACT Mercury ions present severe threats to both human health and the environment, making their detection of paramount importance. Here, we innovatively designed and synthesized coumarin derivative–based probe TXDS . By virtue of the robust interaction between the thiocarbonyl moiety of TXDS and Hg 2 ⁺, which effectively regulated intramolecular conformational locking, a superior aggregation‐induced emission (AIE) characteristic was successfully constructed. Probe TXDS , coupled with 100 nm Stokes shift, enabled highly sensitive and selective detection of Hg 2 ⁺ within the concentration range of 0.1–10 µM. In addition, probe TXDS demonstrated excellent solid–liquid dual‐mode detection capability for Hg 2 ⁺. Colorimetric sensing extended the detection range of Hg 2 ⁺ by 10‐fold, realizing the complementary advantages of the wide dynamic range of colorimetry and the high sensitivity of fluorimetry. Mechanochemical treatment, involving grinding TXDS with soil samples, achieved visual analysis of Hg 2 ⁺ within 20 s, highlighting the green, efficient, and cost‐effective nature of this approach. Moreover, the dye TXDO exhibited tunable piezochromic behavior, offering potential applications in forensic identification and information encryption. Moiety ; Mercury (programming language) ; Intramolecular force ; Ion ; Colorimetry ; Coumarin ; Fluorescence ; Metal ions in aqueous solution Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors
Authors: Bachir Abbani | Lahcene driss | Kaoula Siga | Nadhir Gourine | Kamel Nimour | Meriem Belhachemi
Source: Bulletin of the Chemical Society of Ethiopia (article, 2025-11-27)
Field: Chemistry — Inorganic Chemistry

Optimized synthesis of zeolite Y from kaolin for the adsorption of methyl orange from wastewater This research presents an optimized, eco-friendly approach for synthesizing zeolite Y from local kaolin and sand, addressing key limitations of conventional methods such as high energy demands (700-950 °C), costly reagents, and unwanted byproducts. In this study, kaolin is activated in 3 hours using 6M NaOH at 220 °C, leading to a 68% energy reduction, followed by acid dissolution. Sand, used as an affordable silica source, lowers raw material costs while maintaining product quality. Further optimization was achieved by recycling the acidic solution. A major improvement lies in the separate dissolution of kaolin and sand, which effectively prevents the formation of byproducts such as analcime and zeolite P. Additionally, increasing the NaOH-to-sand ratio up to 25 promotes zeolite formation with high crystallinity. The synthesized materials were characterized by SEM, FTIR, XRF, and XRD spectroscopy. Both kaolin and synthesized zeolite were evaluated as adsorbents for methyl orange removal from aqueous solutions. Maximum removal occurs at near-neutral pH within 60 minutes. Adsorption kinetics follow a pseudo-second-order model (R2 = 0.998), while equilibrium data fit the Langmuir isotherm (R2 = 0.993). Maximum adsorption capacities reached 49.75 mg.g-1 for Kaolin and 86.2 mg.g-1 for zeolite. Thermodynamic parameters confirm the spontaneous nature of adsorption (ΔG° &lt; 0) and endothermic physisorption (ΔH° &gt; 0). KEY WORDS: Optimization, Kaolin clay, Methyl orange, Zeolite, Adsorption Bull. Chem. Soc. Ethiop. 2025, 39(12), 2493-2507 DOI: https://dx.doi.org/10.4314/bcse.v39i12.10 Zeolite ; Adsorption ; Physisorption ; Methyl orange ; Endothermic process ; Langmuir adsorption model ; Aqueous solution ; Dissolution Zeolite Catalysis and Synthesis ; Clay minerals and soil interactions ; Adsorption and biosorption for pollutant removal
Authors: Daisuke Takimoto
Source: Electrochemistry (article, 2025-07-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of Layered Nanomaterials and Elucidation of Nanoconfinement Effects in Energy Storage and Conversion Applications In energy storage and conversion applications, high performance can be achieved by maximizing nanomaterial utilization-ideally approaching 100%.This study comprehensively investigates the preparation of layered nanomaterials and the effects of nanoconfinement on the performance of energy storage and conversion devices.Specifically, KyIrOx and KyPtOx layered materials were successfully synthesized via solid-state reactions, thereby expanding the library of oxide-layered compounds.Additionally, a free-standing nanosheet structure (2.5D) was fabricated using a macroporous carbon template.Quinone-based aromatic compounds were adsorbed into activated carbon micropores smaller than 1 nm, yielding an adsorption-controlled system.A model electrode study employing reduced graphite oxide demonstrated that the redox reversibility of redox-active aromatic compounds was improved with decreasing interlayer distance.This finding suggests that the redox reversibility can be tuned effectively by controlling the nanoscale spacing in electrode materials. Nanomaterials ; Energy storage ; Nanotechnology ; Materials science ; Energy transformation ; Electrochemical energy storage ; Chemistry ; Supercapacitor ; Electrochemistry ; Physics ; Physical chemistry ; Electrode Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Technologies Research
Authors: Alaa Ismael
Source: theses.fr (ABES) (article, 2025-09-23)
Field: Materials Science — Polymers and Plastics

Fonctionnalisation des fils de lin pour le développement de matériaux hybrides conducteurs Ce travail porte sur la polymérisation in situ du polypyrrole (PPy), un polymère conducteur, sur des fils de lin selon différentes stratégies afin d'améliorer leur potentiel électrothermique tout en préservant leurs caractéristiques à un degré acceptable pour l’impression 3D. Le lin (Linum usitatissimum) a été sélectionné en raison de ses propriétés mécaniques favorables, de son profil d’analyse de cycle de vie et de sa pertinence industrielle. Des techniques de caractérisation ont été sélectionnées pour évaluer la distribution, l'épaisseur et la localisation (surface vs. intra fibre) de la couche de PPy, ainsi que l'état du dopant du polymère. Les modifications de la composition biochimique, de la texture de la surface et de l'intégrité mécanique qui en résultent ont été analysées. L'impact de l'humidité relative sur la stabilité dimensionnelle, les performances mécaniques et le comportement électrothermique (élévation thermique par effet Joule) a été étudié pour comprendre le potentiel d'actionnement à double mode - induit par l'humidité et stimulé électriquement. Afin d'assurer la transition vers une application pratique, cette étude porte également sur le passage à une échelle supérieure du procédé de fonctionnalisation. Une stratégie de revêtement continu sur fil a été développée puis le fil fonctionnalisé à été co-extrudé avec une matrice thermoplastique. Les filaments obtenus ont ensuite été utilisés pour l'impression 3D de structures bicouches, conçues pour exploiter l'actionnement passif (induit par l'humidité) et actif (induit par l'électricité), démontrant en partie l’efficacité de la fonctionnalisation. Une discussion sur les pertes liées aux étapes des procédés est proposée. Agrégation ; Homogeneous ; Texture (cosmology) Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications
Authors: Emmanuel E. Etim | J. P. Shinggu | Humphrey Sam Samuel | B. Bako | D. K. Sahoo | Levie Mweene | Savaş Kaya
Source: Discover Chemistry. (article, 2025-05-09)
Field: Chemistry — Organic Chemistry

Redefining proton affinity for heteronuclear molecular species: quantum chemical insights One of the main problems with experimental methods for detecting proton affinity (PA) is that they cannot perform site-specific protonation. For heteronuclear molecular species that have two or more protonation sites, the experimental PA measurement only yields a single PA value for each molecular species, with no information on the protonation site. Using various quantum chemical calculation techniques, various heteronuclear molecular species with two to four protonation sites (with known experimental proton affinity values) were subjected to site-specific protonation in order to characterize the trends of the PA corresponding to the experimentally measured PA values for each heteronuclear molecular species. The results showed additional trends that correspond to the measured PA values, going beyond the widely held belief that the proton moves to the place of the highest electron density during protonation. These tendencies included the proton moving to the site of the lowest electron density. Redefining proton affinity for heteronuclear molecular species is strongly suggested by the many patterns that have been seen. Besides these tendencies, we also found some molecular species that showed significant differences between the actual and computed PA values using various approaches, suggesting that the stated experimental values might be inaccurate. These observations are explained and presented. Heteronuclear molecule ; Proton ; Quantum chemical ; Chemical physics ; Quantum ; Chemistry ; Physics ; Computational chemistry ; Quantum mechanics ; Molecule Chemical Reaction Mechanisms ; Free Radicals and Antioxidants ; Porphyrin and Phthalocyanine Chemistry